Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379055/Gau-16303.inp" -scrdir="/scratch/webmo-13362/379055/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 16304. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 20-May-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=8GB -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- C17H18ONF3 (R)-fluoxetine ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 5 A7 4 D6 0 O 5 B9 6 A8 7 D7 0 C 10 B10 5 A9 6 D8 0 C 11 B11 10 A10 5 D9 0 C 12 B12 11 A11 10 D10 0 N 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 D12 0 H 15 B15 14 A14 13 D13 0 H 15 B16 14 A15 13 D14 0 H 15 B17 14 A16 13 D15 0 H 14 B18 13 A17 12 D16 0 H 13 B19 12 A18 11 D17 0 H 13 B20 12 A19 11 D18 0 H 12 B21 11 A20 10 D19 0 H 12 B22 11 A21 10 D20 0 H 11 B23 12 A22 13 D21 0 C 11 B24 12 A23 13 D22 0 C 25 B25 11 A24 12 D23 0 C 26 B26 25 A25 11 D24 0 C 27 B27 26 A26 25 D25 0 C 28 B28 27 A27 26 D26 0 C 29 B29 28 A28 27 D27 0 H 30 B30 29 A29 28 D28 0 H 29 B31 28 A30 27 D29 0 H 28 B32 27 A31 26 D30 0 H 27 B33 26 A32 25 D31 0 H 26 B34 25 A33 11 D32 0 H 4 B35 5 A34 6 D33 0 H 3 B36 4 A35 5 D34 0 F 1 B37 2 A36 3 D35 0 F 1 B38 2 A37 3 D36 0 F 1 B39 2 A38 3 D37 0 Variables: B1 1.5098 B2 1.3448 B3 1.34073 B4 1.34779 B5 1.3477 B6 1.34429 B7 1.1038 B8 1.1034 B9 1.37321 B10 1.42299 B11 1.54333 B12 1.53947 B13 1.45273 B14 1.44803 B15 1.11627 B16 1.11552 B17 1.11513 B18 1.02073 B19 1.11539 B20 1.11522 B21 1.11354 B22 1.11689 B23 1.11698 B24 1.51699 B25 1.34443 B26 1.34257 B27 1.34144 B28 1.34339 B29 1.34173 B30 1.10385 B31 1.10633 B32 1.10406 B33 1.10539 B34 1.10319 B35 1.10398 B36 1.1052 B37 1.39065 B38 1.39135 B39 1.39074 A1 121.26519 A2 120.97518 A3 122.4085 A4 115.91598 A5 117.30613 A6 119.66762 A7 119.03317 A8 122.4835 A9 114.9137 A10 109.40566 A11 113.73796 A12 110.70672 A13 112.48688 A14 109.17922 A15 110.76728 A16 110.42294 A17 109.24503 A18 110.2267 A19 109.12868 A20 110.22474 A21 108.09018 A22 105.15822 A23 113.79169 A24 120.40509 A25 120.83279 A26 120.03429 A27 119.80301 A28 119.80652 A29 118.50509 A30 120.22254 A31 120.23331 A32 119.82394 A33 120.25013 A34 119.17723 A35 118.30784 A36 109.92061 A37 111.73065 A38 112.98442 D1 -175.46075 D2 -1.5397 D3 3.42435 D4 -1.65058 D5 -177.00828 D6 177.51806 D7 -177.19557 D8 -114.30013 D9 -162.97649 D10 -176.89547 D11 -161.06186 D12 178.19257 D13 177.41984 D14 -63.69173 D15 58.19258 D16 -59.79176 D17 -39.99443 D18 78.57832 D19 -54.46516 D20 62.07499 D21 67.16165 D22 -53.20811 D23 119.65187 D24 178.33495 D25 0.76579 D26 -0.30663 D27 -0.8768 D28 -178.24702 D29 -179.69299 D30 179.95679 D31 -179.36357 D32 -1.01695 D33 -176.77039 D34 179.15262 D35 -101.73948 D36 139.4674 D37 17.92077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5098 estimate D2E/DX2 ! ! R2 R(1,38) 1.3906 estimate D2E/DX2 ! ! R3 R(1,39) 1.3913 estimate D2E/DX2 ! ! R4 R(1,40) 1.3907 estimate D2E/DX2 ! ! R5 R(2,3) 1.3448 estimate D2E/DX2 ! ! R6 R(2,7) 1.3443 estimate D2E/DX2 ! ! R7 R(3,4) 1.3407 estimate D2E/DX2 ! ! R8 R(3,37) 1.1052 estimate D2E/DX2 ! ! R9 R(4,5) 1.3478 estimate D2E/DX2 ! ! R10 R(4,36) 1.104 estimate D2E/DX2 ! ! R11 R(5,6) 1.3477 estimate D2E/DX2 ! ! R12 R(5,10) 1.3732 estimate D2E/DX2 ! ! R13 R(6,7) 1.3433 estimate D2E/DX2 ! ! R14 R(6,9) 1.1034 estimate D2E/DX2 ! ! R15 R(7,8) 1.1038 estimate D2E/DX2 ! ! R16 R(10,11) 1.423 estimate D2E/DX2 ! ! R17 R(11,12) 1.5433 estimate D2E/DX2 ! ! R18 R(11,24) 1.117 estimate D2E/DX2 ! ! R19 R(11,25) 1.517 estimate D2E/DX2 ! ! R20 R(12,13) 1.5395 estimate D2E/DX2 ! ! R21 R(12,22) 1.1135 estimate D2E/DX2 ! ! R22 R(12,23) 1.1169 estimate D2E/DX2 ! ! R23 R(13,14) 1.4527 estimate D2E/DX2 ! ! R24 R(13,20) 1.1154 estimate D2E/DX2 ! ! R25 R(13,21) 1.1152 estimate D2E/DX2 ! ! R26 R(14,15) 1.448 estimate D2E/DX2 ! ! R27 R(14,19) 1.0207 estimate D2E/DX2 ! ! R28 R(15,16) 1.1163 estimate D2E/DX2 ! ! R29 R(15,17) 1.1155 estimate D2E/DX2 ! ! R30 R(15,18) 1.1151 estimate D2E/DX2 ! ! R31 R(25,26) 1.3444 estimate D2E/DX2 ! ! R32 R(25,30) 1.3482 estimate D2E/DX2 ! ! R33 R(26,27) 1.3426 estimate D2E/DX2 ! ! R34 R(26,35) 1.1032 estimate D2E/DX2 ! ! R35 R(27,28) 1.3414 estimate D2E/DX2 ! ! R36 R(27,34) 1.1054 estimate D2E/DX2 ! ! R37 R(28,29) 1.3434 estimate D2E/DX2 ! ! R38 R(28,33) 1.1041 estimate D2E/DX2 ! ! R39 R(29,30) 1.3417 estimate D2E/DX2 ! ! R40 R(29,32) 1.1063 estimate D2E/DX2 ! ! R41 R(30,31) 1.1039 estimate D2E/DX2 ! ! A1 A(2,1,38) 109.9206 estimate D2E/DX2 ! ! A2 A(2,1,39) 111.7307 estimate D2E/DX2 ! ! A3 A(2,1,40) 112.9844 estimate D2E/DX2 ! ! A4 A(38,1,39) 107.1276 estimate D2E/DX2 ! ! A5 A(38,1,40) 107.1736 estimate D2E/DX2 ! ! A6 A(39,1,40) 107.6291 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.2652 estimate D2E/DX2 ! ! A8 A(1,2,7) 121.1318 estimate D2E/DX2 ! ! A9 A(3,2,7) 117.3061 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.9752 estimate D2E/DX2 ! ! A11 A(2,3,37) 120.7133 estimate D2E/DX2 ! ! A12 A(4,3,37) 118.3078 estimate D2E/DX2 ! ! A13 A(3,4,5) 122.4085 estimate D2E/DX2 ! ! A14 A(3,4,36) 118.414 estimate D2E/DX2 ! ! A15 A(5,4,36) 119.1772 estimate D2E/DX2 ! ! A16 A(4,5,6) 115.916 estimate D2E/DX2 ! ! A17 A(4,5,10) 121.4032 estimate D2E/DX2 ! ! A18 A(6,5,10) 122.4835 estimate D2E/DX2 ! ! A19 A(5,6,7) 122.1057 estimate D2E/DX2 ! ! A20 A(5,6,9) 119.0332 estimate D2E/DX2 ! ! A21 A(7,6,9) 118.8607 estimate D2E/DX2 ! ! A22 A(2,7,6) 121.1717 estimate D2E/DX2 ! ! A23 A(2,7,8) 119.6676 estimate D2E/DX2 ! ! A24 A(6,7,8) 119.1604 estimate D2E/DX2 ! ! A25 A(5,10,11) 114.9137 estimate D2E/DX2 ! ! A26 A(10,11,12) 109.4057 estimate D2E/DX2 ! ! A27 A(10,11,24) 108.1428 estimate D2E/DX2 ! ! A28 A(10,11,25) 110.1608 estimate D2E/DX2 ! ! A29 A(12,11,24) 105.1582 estimate D2E/DX2 ! ! A30 A(12,11,25) 113.7917 estimate D2E/DX2 ! ! A31 A(24,11,25) 109.9397 estimate D2E/DX2 ! ! A32 A(11,12,13) 113.738 estimate D2E/DX2 ! ! A33 A(11,12,22) 110.2247 estimate D2E/DX2 ! ! A34 A(11,12,23) 108.0902 estimate D2E/DX2 ! ! A35 A(13,12,22) 108.7519 estimate D2E/DX2 ! ! A36 A(13,12,23) 108.8774 estimate D2E/DX2 ! ! A37 A(22,12,23) 106.9301 estimate D2E/DX2 ! ! A38 A(12,13,14) 110.7067 estimate D2E/DX2 ! ! A39 A(12,13,20) 110.2267 estimate D2E/DX2 ! ! A40 A(12,13,21) 109.1287 estimate D2E/DX2 ! ! A41 A(14,13,20) 109.3111 estimate D2E/DX2 ! ! A42 A(14,13,21) 109.3179 estimate D2E/DX2 ! ! A43 A(20,13,21) 108.1018 estimate D2E/DX2 ! ! A44 A(13,14,15) 112.4869 estimate D2E/DX2 ! ! A45 A(13,14,19) 109.245 estimate D2E/DX2 ! ! A46 A(15,14,19) 109.6578 estimate D2E/DX2 ! ! A47 A(14,15,16) 109.1792 estimate D2E/DX2 ! ! A48 A(14,15,17) 110.7673 estimate D2E/DX2 ! ! A49 A(14,15,18) 110.4229 estimate D2E/DX2 ! ! A50 A(16,15,17) 108.0688 estimate D2E/DX2 ! ! A51 A(16,15,18) 108.5147 estimate D2E/DX2 ! ! A52 A(17,15,18) 109.823 estimate D2E/DX2 ! ! A53 A(11,25,26) 120.4051 estimate D2E/DX2 ! ! A54 A(11,25,30) 121.0222 estimate D2E/DX2 ! ! A55 A(26,25,30) 118.5522 estimate D2E/DX2 ! ! A56 A(25,26,27) 120.8328 estimate D2E/DX2 ! ! A57 A(25,26,35) 120.2501 estimate D2E/DX2 ! ! A58 A(27,26,35) 118.914 estimate D2E/DX2 ! ! A59 A(26,27,28) 120.0343 estimate D2E/DX2 ! ! A60 A(26,27,34) 119.8239 estimate D2E/DX2 ! ! A61 A(28,27,34) 120.1416 estimate D2E/DX2 ! ! A62 A(27,28,29) 119.803 estimate D2E/DX2 ! ! A63 A(27,28,33) 120.2333 estimate D2E/DX2 ! ! A64 A(29,28,33) 119.9632 estimate D2E/DX2 ! ! A65 A(28,29,30) 119.8065 estimate D2E/DX2 ! ! A66 A(28,29,32) 120.2225 estimate D2E/DX2 ! ! A67 A(30,29,32) 119.9604 estimate D2E/DX2 ! ! A68 A(25,30,29) 120.952 estimate D2E/DX2 ! ! A69 A(25,30,31) 120.5428 estimate D2E/DX2 ! ! A70 A(29,30,31) 118.5051 estimate D2E/DX2 ! ! D1 D(38,1,2,3) -101.7395 estimate D2E/DX2 ! ! D2 D(38,1,2,7) 84.687 estimate D2E/DX2 ! ! D3 D(39,1,2,3) 139.4674 estimate D2E/DX2 ! ! D4 D(39,1,2,7) -34.1061 estimate D2E/DX2 ! ! D5 D(40,1,2,3) 17.9208 estimate D2E/DX2 ! ! D6 D(40,1,2,7) -155.6528 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -175.4608 estimate D2E/DX2 ! ! D8 D(1,2,3,37) 3.8303 estimate D2E/DX2 ! ! D9 D(7,2,3,4) -1.6506 estimate D2E/DX2 ! ! D10 D(7,2,3,37) 177.6404 estimate D2E/DX2 ! ! D11 D(1,2,7,6) 176.6305 estimate D2E/DX2 ! ! D12 D(1,2,7,8) -3.1894 estimate D2E/DX2 ! ! D13 D(3,2,7,6) 2.8116 estimate D2E/DX2 ! ! D14 D(3,2,7,8) -177.0083 estimate D2E/DX2 ! ! D15 D(2,3,4,5) -1.5397 estimate D2E/DX2 ! ! D16 D(2,3,4,36) 178.6536 estimate D2E/DX2 ! ! D17 D(37,3,4,5) 179.1526 estimate D2E/DX2 ! ! D18 D(37,3,4,36) -0.6541 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 3.4244 estimate D2E/DX2 ! ! D20 D(3,4,5,10) 178.4414 estimate D2E/DX2 ! ! D21 D(36,4,5,6) -176.7704 estimate D2E/DX2 ! ! D22 D(36,4,5,10) -1.7533 estimate D2E/DX2 ! ! D23 D(4,5,6,7) -2.2376 estimate D2E/DX2 ! ! D24 D(4,5,6,9) 177.5181 estimate D2E/DX2 ! ! D25 D(10,5,6,7) -177.1956 estimate D2E/DX2 ! ! D26 D(10,5,6,9) 2.5601 estimate D2E/DX2 ! ! D27 D(4,5,10,11) 71.0139 estimate D2E/DX2 ! ! D28 D(6,5,10,11) -114.3001 estimate D2E/DX2 ! ! D29 D(5,6,7,2) -0.8566 estimate D2E/DX2 ! ! D30 D(5,6,7,8) 178.9642 estimate D2E/DX2 ! ! D31 D(9,6,7,2) 179.3874 estimate D2E/DX2 ! ! D32 D(9,6,7,8) -0.7919 estimate D2E/DX2 ! ! D33 D(5,10,11,12) -162.9765 estimate D2E/DX2 ! ! D34 D(5,10,11,24) -48.9494 estimate D2E/DX2 ! ! D35 D(5,10,11,25) 71.2231 estimate D2E/DX2 ! ! D36 D(10,11,12,13) -176.8955 estimate D2E/DX2 ! ! D37 D(10,11,12,22) -54.4652 estimate D2E/DX2 ! ! D38 D(10,11,12,23) 62.075 estimate D2E/DX2 ! ! D39 D(24,11,12,13) 67.1616 estimate D2E/DX2 ! ! D40 D(24,11,12,22) -170.408 estimate D2E/DX2 ! ! D41 D(24,11,12,23) -53.8679 estimate D2E/DX2 ! ! D42 D(25,11,12,13) -53.2081 estimate D2E/DX2 ! ! D43 D(25,11,12,22) 69.2222 estimate D2E/DX2 ! ! D44 D(25,11,12,23) -174.2376 estimate D2E/DX2 ! ! D45 D(10,11,25,26) -117.0714 estimate D2E/DX2 ! ! D46 D(10,11,25,30) 61.2561 estimate D2E/DX2 ! ! D47 D(12,11,25,26) 119.6519 estimate D2E/DX2 ! ! D48 D(12,11,25,30) -62.0206 estimate D2E/DX2 ! ! D49 D(24,11,25,26) 2.0105 estimate D2E/DX2 ! ! D50 D(24,11,25,30) -179.662 estimate D2E/DX2 ! ! D51 D(11,12,13,14) -161.0619 estimate D2E/DX2 ! ! D52 D(11,12,13,20) -39.9944 estimate D2E/DX2 ! ! D53 D(11,12,13,21) 78.5783 estimate D2E/DX2 ! ! D54 D(22,12,13,14) 75.7001 estimate D2E/DX2 ! ! D55 D(22,12,13,20) -163.2325 estimate D2E/DX2 ! ! D56 D(22,12,13,21) -44.6597 estimate D2E/DX2 ! ! D57 D(23,12,13,14) -40.4736 estimate D2E/DX2 ! ! D58 D(23,12,13,20) 80.5938 estimate D2E/DX2 ! ! D59 D(23,12,13,21) -160.8335 estimate D2E/DX2 ! ! D60 D(12,13,14,15) 178.1926 estimate D2E/DX2 ! ! D61 D(12,13,14,19) -59.7918 estimate D2E/DX2 ! ! D62 D(20,13,14,15) 56.5847 estimate D2E/DX2 ! ! D63 D(20,13,14,19) 178.6003 estimate D2E/DX2 ! ! D64 D(21,13,14,15) -61.5605 estimate D2E/DX2 ! ! D65 D(21,13,14,19) 60.4552 estimate D2E/DX2 ! ! D66 D(13,14,15,16) 177.4198 estimate D2E/DX2 ! ! D67 D(13,14,15,17) -63.6917 estimate D2E/DX2 ! ! D68 D(13,14,15,18) 58.1926 estimate D2E/DX2 ! ! D69 D(19,14,15,16) 55.6384 estimate D2E/DX2 ! ! D70 D(19,14,15,17) 174.5268 estimate D2E/DX2 ! ! D71 D(19,14,15,18) -63.5888 estimate D2E/DX2 ! ! D72 D(11,25,26,27) 178.335 estimate D2E/DX2 ! ! D73 D(11,25,26,35) -1.0169 estimate D2E/DX2 ! ! D74 D(30,25,26,27) -0.0333 estimate D2E/DX2 ! ! D75 D(30,25,26,35) -179.3852 estimate D2E/DX2 ! ! D76 D(11,25,30,29) -179.5253 estimate D2E/DX2 ! ! D77 D(11,25,30,31) 0.3495 estimate D2E/DX2 ! ! D78 D(26,25,30,29) -1.1675 estimate D2E/DX2 ! ! D79 D(26,25,30,31) 178.7073 estimate D2E/DX2 ! ! D80 D(25,26,27,28) 0.7658 estimate D2E/DX2 ! ! D81 D(25,26,27,34) -179.3636 estimate D2E/DX2 ! ! D82 D(35,26,27,28) -179.8738 estimate D2E/DX2 ! ! D83 D(35,26,27,34) -0.0031 estimate D2E/DX2 ! ! D84 D(26,27,28,29) -0.3066 estimate D2E/DX2 ! ! D85 D(26,27,28,33) 179.9568 estimate D2E/DX2 ! ! D86 D(34,27,28,29) 179.8232 estimate D2E/DX2 ! ! D87 D(34,27,28,33) 0.0866 estimate D2E/DX2 ! ! D88 D(27,28,29,30) -0.8768 estimate D2E/DX2 ! ! D89 D(27,28,29,32) -179.693 estimate D2E/DX2 ! ! D90 D(33,28,29,30) 178.8605 estimate D2E/DX2 ! ! D91 D(33,28,29,32) 0.0443 estimate D2E/DX2 ! ! D92 D(28,29,30,25) 1.6302 estimate D2E/DX2 ! ! D93 D(28,29,30,31) -178.247 estimate D2E/DX2 ! ! D94 D(32,29,30,25) -179.5504 estimate D2E/DX2 ! ! D95 D(32,29,30,31) 0.5723 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 216 maximum allowed number of steps= 240. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.509803 3 6 0 1.149501 0.000000 2.207754 4 6 0 1.144587 -0.090976 3.545388 5 6 0 0.004195 -0.155844 4.260809 6 6 0 -1.137847 -0.196140 3.546375 7 6 0 -1.143458 -0.128794 2.204814 8 1 0 -2.106135 -0.183528 1.667580 9 1 0 -2.099533 -0.291450 4.078878 10 8 0 0.023473 -0.280455 5.628219 11 6 0 0.452067 0.880890 6.329990 12 6 0 0.836240 0.494823 7.774026 13 6 0 1.244692 1.694261 8.648368 14 7 0 2.000196 1.251345 9.807445 15 6 0 2.440499 2.354234 10.636038 16 1 0 2.972084 1.951111 11.531009 17 1 0 3.150257 3.009416 10.078037 18 1 0 1.566341 2.953167 10.983372 19 1 0 1.425318 0.614519 10.360490 20 1 0 1.862620 2.410015 8.056799 21 1 0 0.326489 2.228078 8.988461 22 1 0 -0.008230 -0.037076 8.267909 23 1 0 1.689556 -0.224155 7.725445 24 1 0 1.400331 1.240142 5.861601 25 6 0 -0.608084 1.962786 6.247225 26 6 0 -0.343066 3.129664 5.634323 27 6 0 -1.285233 4.080084 5.526983 28 6 0 -2.504817 3.878371 6.047931 29 6 0 -2.781554 2.720947 6.671210 30 6 0 -1.842071 1.766577 6.753567 31 1 0 -2.101781 0.812678 7.244599 32 1 0 -3.786612 2.545225 7.098927 33 1 0 -3.281854 4.657992 5.962181 34 1 0 -1.052354 5.029177 5.010392 35 1 0 0.654214 3.315878 5.200989 36 1 0 2.113489 -0.109826 4.074199 37 1 0 2.124040 0.063473 1.690341 38 9 0 -0.266014 1.280089 -0.473818 39 9 0 -0.982326 -0.839953 -0.515138 40 9 0 1.218216 -0.393961 -0.543059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509803 0.000000 3 C 2.489082 1.344801 0.000000 4 C 3.726679 2.337085 1.340734 0.000000 5 C 4.263660 2.755420 2.356066 1.347786 0.000000 6 C 3.729603 2.341109 2.657506 2.284855 1.347701 7 C 2.487024 1.344294 2.296575 2.652115 2.354772 8 H 2.692640 2.119995 3.305244 3.755253 3.343516 9 H 4.596763 3.330635 3.760621 3.293799 2.115930 10 O 5.635251 4.128022 3.611949 2.372969 1.373212 11 C 6.406957 4.920827 4.272612 3.029540 2.357311 12 C 7.834515 6.339136 5.596996 4.280142 3.668564 13 C 8.900227 7.441700 6.660412 5.407170 4.920609 14 N 10.087251 8.626559 7.748862 6.461211 6.060477 15 C 11.163502 9.735843 8.845624 7.611554 7.271838 16 H 12.066660 10.633188 9.698027 8.442749 8.130402 17 H 10.979414 9.612249 8.660309 7.504042 7.331897 18 H 11.480813 10.046051 9.268571 8.047874 7.569617 19 H 10.476112 8.985757 8.180514 6.857269 6.310242 20 H 8.613335 7.220851 6.366163 5.208009 4.944382 21 H 9.266248 7.810330 7.184683 5.972800 5.304494 22 H 8.267997 6.758213 6.169862 4.861491 4.008880 23 H 7.911216 6.445080 5.548587 4.217535 3.853416 24 H 6.152824 4.736774 3.866713 2.683677 2.541753 25 C 6.576482 5.163862 4.822755 3.819649 2.968051 26 C 6.454308 5.188850 4.874826 4.116950 3.577946 27 C 6.989023 5.868274 5.795886 5.218092 4.605313 28 C 7.608767 6.473831 6.568315 5.944459 5.075809 29 C 7.723059 6.463801 6.540580 5.752586 4.674008 30 C 7.219743 5.831902 5.721426 4.760571 3.649417 31 H 7.586972 6.161641 6.049884 5.003964 3.778383 32 H 8.438682 7.214909 7.400470 6.625248 5.451688 33 H 8.247124 7.231260 7.445100 6.927262 6.071721 34 H 7.176636 6.217250 6.164055 5.760968 5.344401 35 H 6.202688 5.004788 4.494421 3.819442 3.655040 36 H 4.591078 3.324910 2.103557 1.103978 2.118032 37 H 2.715295 2.132644 1.105202 2.103422 3.339034 38 F 1.390645 2.375740 3.291373 4.474777 4.954957 39 F 1.391349 2.402264 3.558701 4.644631 4.924520 40 F 1.390744 2.419400 2.779730 4.100320 4.960614 6 7 8 9 10 6 C 0.000000 7 C 1.343262 0.000000 8 H 2.113673 1.103795 0.000000 9 H 1.103397 2.110131 2.413721 0.000000 10 O 2.385340 3.620004 4.497921 2.628257 0.000000 11 C 3.381764 4.536765 5.423601 3.598965 1.422988 12 C 4.716723 5.943418 6.812226 4.784465 2.422010 13 C 5.939734 7.109583 7.967781 6.000594 3.809485 14 N 7.151470 8.341903 9.229205 7.211413 4.870295 15 C 8.341001 9.491876 10.370408 8.402850 6.153198 16 H 9.233450 10.403922 11.297443 9.288952 6.965423 17 H 8.445474 9.501157 10.419229 8.628205 6.356170 18 H 8.517023 9.690437 10.493327 8.463936 6.443167 19 H 7.325240 8.582900 9.416726 7.259752 5.016027 20 H 6.011552 7.051792 7.956105 6.230603 4.064368 21 H 6.134934 7.330310 8.082624 6.028068 4.204257 22 H 4.857388 6.169139 6.927265 4.688948 2.651075 23 H 5.045752 6.205838 7.148892 5.259199 2.679059 24 H 3.723643 4.660143 5.649067 4.215794 2.064562 25 C 3.498028 4.582839 5.274843 3.465217 2.411257 26 C 4.006516 4.797886 5.460834 4.148326 3.429766 27 C 4.714935 5.363912 5.809239 4.676580 4.553818 28 C 4.972729 5.716661 5.987107 4.629129 4.885104 29 C 4.579930 5.545545 5.824816 4.032353 4.238445 30 C 3.825476 4.977112 5.453431 3.384630 2.989482 31 H 3.952689 5.215763 5.665297 3.352744 2.885192 32 H 5.210726 6.171627 6.306316 4.473662 4.966306 33 H 5.830564 6.450105 6.577707 5.426019 5.951888 34 H 5.427209 5.872328 6.281492 5.502125 5.452642 35 H 4.275921 4.906573 5.687737 4.674941 3.676135 36 H 3.295031 3.755351 4.858238 4.216938 2.610030 37 H 3.761936 3.313336 4.237441 4.865146 4.476332 38 F 4.370503 3.151179 3.180220 5.153500 6.305074 39 F 4.115164 2.816000 2.541279 4.759621 6.250241 40 F 4.723731 3.632991 3.997814 5.690366 6.286889 11 12 13 14 15 11 C 0.000000 12 C 1.543333 0.000000 13 C 2.581609 1.539467 0.000000 14 N 3.824479 2.462096 1.452729 0.000000 15 C 4.966554 3.771230 2.411712 1.448032 0.000000 16 H 5.877623 4.560431 3.370382 2.098788 1.116271 17 H 5.085146 4.121447 2.721169 2.118177 1.115521 18 H 5.214394 4.108090 2.672180 2.113582 1.115129 19 H 4.154889 2.655397 2.032199 1.020731 2.033010 20 H 2.703655 2.191205 1.115389 2.103856 2.643773 21 H 2.982978 2.176895 1.115223 2.103816 2.683182 22 H 2.193186 1.113537 2.170735 2.839714 4.162052 23 H 2.167902 1.116887 2.174859 2.570666 3.960247 24 H 1.116984 2.128631 2.827811 3.991197 5.011826 25 C 1.516994 2.563612 3.044728 4.470396 5.358057 26 C 2.484587 3.593255 3.696731 5.141392 5.776390 27 C 3.727985 4.733281 4.672870 6.092468 6.554547 28 C 4.219907 5.058702 5.058797 6.428870 6.915915 29 C 3.736113 4.388651 4.601510 5.904306 6.566900 30 C 2.495381 3.135609 3.622652 4.935043 5.810278 31 H 2.713541 3.002214 3.734520 4.856627 5.874569 32 H 4.618189 5.102025 5.332816 6.518999 7.164115 33 H 5.323903 6.129719 6.040606 7.368267 7.739352 34 H 4.605748 5.636030 5.443616 6.826551 7.141656 35 H 2.691593 3.822565 3.855220 5.224309 5.801322 36 H 2.971604 3.960516 4.993251 5.893703 7.016855 37 H 4.999000 6.233435 7.200476 8.204496 9.239763 38 F 6.853232 8.358142 9.255703 10.528101 11.485116 39 F 7.202400 8.590638 9.764819 10.946447 12.094102 40 F 7.032142 8.373156 9.425693 10.509589 11.576647 16 17 18 19 20 16 H 0.000000 17 H 1.806345 0.000000 18 H 1.811114 1.825263 0.000000 19 H 2.355648 2.964916 2.424282 0.000000 20 H 3.675818 2.470363 2.991258 2.953309 0.000000 21 H 3.679733 3.125913 2.458182 2.386098 1.805767 22 H 4.845924 4.746969 4.335270 2.618879 3.087540 23 H 4.567163 4.257266 4.552433 2.777887 2.660564 24 H 5.926050 4.896009 5.403198 4.542250 2.530061 25 C 6.382485 5.467694 5.304721 4.782415 3.094988 26 C 6.866594 5.653703 5.682368 5.638243 3.354300 27 C 7.661958 6.444532 6.258882 6.536055 4.370134 28 C 7.985920 6.998336 6.464435 6.685571 5.026542 29 C 7.570643 6.846609 6.128039 5.978762 4.856427 30 C 6.784843 6.125364 5.560262 5.001296 3.979593 31 H 6.738950 6.359083 5.658201 4.710463 4.350589 32 H 8.104091 7.563777 6.626420 6.444349 5.731458 33 H 8.800613 7.812178 7.184969 7.606067 5.992197 34 H 8.257665 6.886392 6.844258 7.365569 4.963635 35 H 6.877809 5.487234 5.865107 5.874724 3.230554 36 H 7.783871 6.844751 7.577464 6.365195 4.719495 37 H 10.055898 8.949030 9.747911 8.715695 6.790168 38 F 12.451964 11.225110 11.722794 10.985709 8.864492 39 F 12.982182 12.004634 12.373326 11.233500 9.598652 40 F 12.424111 11.319162 12.007625 10.952046 9.068356 21 22 23 24 25 21 H 0.000000 22 H 2.400449 0.000000 23 H 3.076786 1.792133 0.000000 24 H 3.450566 3.066863 2.387830 0.000000 25 C 2.908295 2.905587 3.499570 2.169021 0.000000 26 C 3.537146 4.132328 4.444372 2.580965 1.344429 27 C 4.243749 5.108270 5.675304 3.922944 2.336714 28 C 4.403008 5.147036 6.102257 4.716477 2.703106 29 C 3.908004 4.224626 5.456726 4.509590 2.340628 30 C 3.148076 2.984856 4.168926 3.403807 1.348185 31 H 3.307704 2.480363 3.959857 3.789485 2.132753 32 H 4.537457 4.723449 6.168501 5.489862 3.341806 33 H 5.299338 6.170629 7.187445 5.797815 3.807155 34 H 5.056916 6.112981 6.518212 4.593148 3.336149 35 H 3.954194 4.592073 4.469524 2.302559 2.125762 36 H 5.727926 4.700445 3.677551 2.350705 4.052743 37 H 7.821717 6.915279 6.057556 4.394054 5.642436 38 F 9.528088 8.844160 8.562413 6.551017 6.764282 39 F 10.071952 8.873297 8.684778 7.118051 7.329731 40 F 9.925731 8.903072 8.283668 6.612347 7.416036 26 27 28 29 30 26 C 0.000000 27 C 1.342572 0.000000 28 C 2.324824 1.341439 0.000000 29 C 2.681121 2.322818 1.343388 0.000000 30 C 2.314678 2.677105 2.323108 1.341728 0.000000 31 H 3.324830 3.780595 3.315559 2.105316 1.103850 32 H 3.787432 3.329218 2.127174 1.106328 2.122924 33 H 3.328626 2.123645 1.104059 2.122538 3.325590 34 H 2.121445 1.105386 2.123791 3.328119 3.782443 35 H 1.103186 2.109914 3.318612 3.784176 3.322991 36 H 4.354646 5.587239 6.413274 6.222474 5.132870 37 H 5.571636 6.517371 7.414065 7.479042 6.653334 38 F 6.382495 6.699879 7.368617 7.710735 7.413212 39 F 7.347271 7.797803 8.225232 8.219539 7.769636 40 F 7.281042 7.945423 8.692235 8.817397 8.202075 31 32 33 34 35 31 H 0.000000 32 H 2.421073 0.000000 33 H 4.221802 2.451684 0.000000 34 H 4.885883 4.243602 2.452417 0.000000 35 H 4.247101 4.890501 4.227684 2.425716 0.000000 36 H 5.354526 7.142091 7.443540 6.108058 3.890320 37 H 7.019164 8.387353 8.281419 6.765385 5.006314 38 F 7.947482 8.446398 7.869409 6.689585 6.098745 39 F 8.012359 8.791896 8.801755 8.061208 7.254193 40 F 8.551373 9.596200 9.385680 8.087443 6.861129 36 37 38 39 40 36 H 0.000000 37 H 2.390172 0.000000 38 F 5.317740 3.446171 0.000000 39 F 5.583832 3.915332 2.238166 0.000000 40 F 4.711828 2.453128 2.238342 2.245456 0.000000 Stoichiometry C17H18F3NO Framework group C1[X(C17H18F3NO)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.721466 -0.298709 0.341802 2 6 0 3.262231 -0.416126 -0.027456 3 6 0 2.491496 -1.396292 0.476263 4 6 0 1.221148 -1.549810 0.075998 5 6 0 0.640825 -0.725010 -0.818126 6 6 0 1.436642 0.226755 -1.344544 7 6 0 2.717399 0.375174 -0.967737 8 1 0 3.330451 1.160203 -1.443405 9 1 0 1.025547 0.903954 -2.112585 10 8 0 -0.652167 -0.920092 -1.237444 11 6 0 -1.648056 -0.637580 -0.261080 12 6 0 -2.982195 -1.286141 -0.686894 13 6 0 -4.152433 -0.978447 0.264855 14 7 0 -5.228428 -1.937342 0.082710 15 6 0 -6.333689 -1.708468 0.989800 16 1 0 -7.145346 -2.443084 0.771593 17 1 0 -6.012712 -1.851831 2.048482 18 1 0 -6.741578 -0.679492 0.854345 19 1 0 -5.560350 -1.891450 -0.881455 20 1 0 -3.806028 -1.009645 1.324630 21 1 0 -4.533842 0.048313 0.055061 22 1 0 -3.259843 -0.956855 -1.713757 23 1 0 -2.832183 -2.392091 -0.729407 24 1 0 -1.361843 -1.153884 0.687164 25 6 0 -1.741872 0.858404 -0.027627 26 6 0 -1.454779 1.378163 1.178573 27 6 0 -1.502813 2.703782 1.385760 28 6 0 -1.855351 3.527095 0.387094 29 6 0 -2.153786 3.021521 -0.821220 30 6 0 -2.080423 1.697687 -1.026922 31 1 0 -2.301845 1.308259 -2.035784 32 1 0 -2.440467 3.694561 -1.651156 33 1 0 -1.896626 4.617680 0.554030 34 1 0 -1.253278 3.113986 2.381421 35 1 0 -1.164565 0.717989 2.013418 36 1 0 0.633570 -2.382430 0.500573 37 1 0 2.894656 -2.103722 1.223576 38 9 0 4.891087 0.704476 1.289822 39 9 0 5.505318 0.039101 -0.756976 40 9 0 5.240012 -1.469167 0.885222 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5093430 0.1230175 0.1096491 Standard basis: 6-31G(d) (6D, 7F) There are 366 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 688 primitive gaussians, 366 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1778.9078553745 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 2.79D-04 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Petite list 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1088.09081703 A.U. after 14 cycles NFock= 14 Conv=0.52D-08 -V/T= 2.0077 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.72210 -24.71946 -24.71285 -19.17171 -14.31726 Alpha occ. eigenvalues -- -10.43457 -10.25356 -10.24510 -10.21345 -10.20717 Alpha occ. eigenvalues -- -10.20533 -10.19814 -10.19810 -10.19254 -10.19025 Alpha occ. eigenvalues -- -10.18960 -10.18637 -10.18494 -10.18424 -10.18371 Alpha occ. eigenvalues -- -10.18350 -10.18307 -1.27273 -1.19930 -1.19427 Alpha occ. eigenvalues -- -1.06624 -0.90577 -0.89795 -0.88635 -0.80895 Alpha occ. eigenvalues -- -0.78135 -0.77130 -0.76152 -0.75145 -0.70359 Alpha occ. eigenvalues -- -0.67911 -0.63993 -0.63287 -0.62223 -0.61230 Alpha occ. eigenvalues -- -0.60644 -0.57974 -0.56784 -0.56250 -0.56144 Alpha occ. eigenvalues -- -0.53857 -0.52280 -0.49141 -0.48807 -0.47142 Alpha occ. eigenvalues -- -0.46648 -0.45503 -0.44992 -0.44800 -0.44251 Alpha occ. eigenvalues -- -0.44052 -0.43568 -0.43339 -0.43214 -0.42514 Alpha occ. eigenvalues -- -0.42156 -0.41277 -0.40698 -0.40186 -0.39176 Alpha occ. eigenvalues -- -0.38881 -0.37936 -0.36946 -0.36766 -0.36496 Alpha occ. eigenvalues -- -0.35972 -0.34823 -0.34671 -0.33964 -0.32645 Alpha occ. eigenvalues -- -0.29205 -0.27167 -0.26397 -0.26177 -0.25206 Alpha occ. eigenvalues -- -0.21788 Alpha virt. eigenvalues -- -0.01506 -0.00361 -0.00122 0.00727 0.07432 Alpha virt. eigenvalues -- 0.08004 0.08250 0.09402 0.11049 0.12211 Alpha virt. eigenvalues -- 0.12619 0.13244 0.13303 0.14058 0.14735 Alpha virt. eigenvalues -- 0.14905 0.15449 0.15872 0.16286 0.17077 Alpha virt. eigenvalues -- 0.17796 0.18179 0.18516 0.19000 0.19430 Alpha virt. eigenvalues -- 0.20659 0.21336 0.22477 0.22796 0.24527 Alpha virt. eigenvalues -- 0.25568 0.25679 0.27352 0.27965 0.29275 Alpha virt. eigenvalues -- 0.31430 0.32459 0.33842 0.34728 0.35044 Alpha virt. eigenvalues -- 0.37577 0.38026 0.38751 0.45090 0.47005 Alpha virt. eigenvalues -- 0.48164 0.48886 0.49079 0.50106 0.52038 Alpha virt. eigenvalues -- 0.52607 0.52886 0.53615 0.54492 0.55108 Alpha virt. eigenvalues -- 0.56164 0.57398 0.57700 0.58100 0.58949 Alpha virt. eigenvalues -- 0.59881 0.60109 0.60200 0.60648 0.60887 Alpha virt. eigenvalues -- 0.61235 0.61555 0.62127 0.62681 0.63342 Alpha virt. eigenvalues -- 0.63939 0.64490 0.65362 0.66250 0.67730 Alpha virt. eigenvalues -- 0.68365 0.69530 0.70181 0.71047 0.72059 Alpha virt. eigenvalues -- 0.73378 0.75389 0.76111 0.76739 0.78467 Alpha virt. eigenvalues -- 0.79517 0.80690 0.81102 0.81337 0.81600 Alpha virt. eigenvalues -- 0.82281 0.82738 0.82976 0.84295 0.84978 Alpha virt. eigenvalues -- 0.86001 0.86799 0.88540 0.89465 0.90009 Alpha virt. eigenvalues -- 0.90660 0.90957 0.92407 0.93002 0.94633 Alpha virt. eigenvalues -- 0.95215 0.95837 0.96345 0.97230 0.97622 Alpha virt. eigenvalues -- 0.98131 0.99565 1.00514 1.01999 1.02653 Alpha virt. eigenvalues -- 1.04104 1.07316 1.08741 1.09384 1.09868 Alpha virt. eigenvalues -- 1.11575 1.13192 1.14987 1.15975 1.17155 Alpha virt. eigenvalues -- 1.18365 1.19511 1.20726 1.20909 1.21529 Alpha virt. eigenvalues -- 1.23420 1.24554 1.26843 1.29683 1.32094 Alpha virt. eigenvalues -- 1.33136 1.33533 1.34054 1.35118 1.36733 Alpha virt. eigenvalues -- 1.38532 1.38753 1.39655 1.39892 1.40393 Alpha virt. eigenvalues -- 1.42061 1.43669 1.44701 1.45768 1.46160 Alpha virt. eigenvalues -- 1.47918 1.49890 1.50093 1.50876 1.51804 Alpha virt. eigenvalues -- 1.51915 1.53181 1.54722 1.58615 1.59755 Alpha virt. eigenvalues -- 1.62047 1.63629 1.66091 1.69019 1.69993 Alpha virt. eigenvalues -- 1.72157 1.73655 1.77368 1.77666 1.78441 Alpha virt. eigenvalues -- 1.81174 1.83737 1.83987 1.84597 1.85217 Alpha virt. eigenvalues -- 1.86033 1.88191 1.90195 1.90995 1.91335 Alpha virt. eigenvalues -- 1.92032 1.93475 1.94212 1.94748 1.95649 Alpha virt. eigenvalues -- 1.97204 1.97818 1.98316 1.98652 1.99470 Alpha virt. eigenvalues -- 1.99935 2.00940 2.01712 2.01851 2.04446 Alpha virt. eigenvalues -- 2.05224 2.06211 2.06851 2.08287 2.09582 Alpha virt. eigenvalues -- 2.11008 2.11947 2.13948 2.14103 2.15420 Alpha virt. eigenvalues -- 2.15856 2.16916 2.18488 2.19787 2.20052 Alpha virt. eigenvalues -- 2.21471 2.22756 2.24865 2.26243 2.26650 Alpha virt. eigenvalues -- 2.28783 2.29418 2.31676 2.33405 2.33722 Alpha virt. eigenvalues -- 2.35202 2.36066 2.36491 2.36850 2.37805 Alpha virt. eigenvalues -- 2.39771 2.43930 2.44283 2.47447 2.51361 Alpha virt. eigenvalues -- 2.54514 2.59425 2.60885 2.61969 2.62355 Alpha virt. eigenvalues -- 2.63724 2.64491 2.67820 2.71681 2.73364 Alpha virt. eigenvalues -- 2.74064 2.75039 2.77202 2.78110 2.79523 Alpha virt. eigenvalues -- 2.80743 2.81705 2.84324 2.85310 2.86592 Alpha virt. eigenvalues -- 2.89356 2.92834 2.94673 2.96414 2.99884 Alpha virt. eigenvalues -- 3.01740 3.03098 3.09129 3.12303 3.14196 Alpha virt. eigenvalues -- 3.21964 3.54944 3.56234 3.90432 4.08959 Alpha virt. eigenvalues -- 4.10704 4.12242 4.12644 4.14406 4.19688 Alpha virt. eigenvalues -- 4.20547 4.22937 4.25676 4.32490 4.33582 Alpha virt. eigenvalues -- 4.37505 4.39979 4.41838 4.45055 4.53865 Alpha virt. eigenvalues -- 4.58359 4.61127 4.77259 4.83833 5.34445 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.200792 0.276320 -0.039213 0.006844 0.000031 0.006358 2 C 0.276320 4.983808 0.520513 -0.022917 -0.041499 -0.022096 3 C -0.039213 0.520513 5.047707 0.444388 -0.002035 -0.060094 4 C 0.006844 -0.022917 0.444388 5.108184 0.503320 -0.071975 5 C 0.000031 -0.041499 -0.002035 0.503320 4.465201 0.536982 6 C 0.006358 -0.022096 -0.060094 -0.071975 0.536982 5.057661 7 C -0.032745 0.501665 -0.064133 -0.057887 -0.004257 0.458222 8 H -0.006284 -0.050896 0.006149 0.000650 0.003858 -0.032083 9 H -0.000126 0.005465 0.000562 0.009121 -0.039447 0.345686 10 O 0.000001 0.000039 0.006330 -0.059730 0.232778 -0.056150 11 C 0.000000 0.000017 0.000441 -0.006412 -0.025940 -0.005556 12 C 0.000000 0.000000 0.000004 0.000041 0.002122 -0.000147 13 C 0.000000 0.000000 0.000000 0.000005 0.000010 0.000004 14 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 -0.000007 0.000011 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000002 0.000058 0.000009 23 H 0.000000 0.000000 0.000002 0.000016 0.000008 -0.000005 24 H 0.000000 0.000019 -0.001367 0.007663 -0.004917 0.000738 25 C 0.000000 0.000022 0.000013 -0.001702 -0.000507 0.004317 26 C 0.000000 -0.000017 0.000031 0.000081 0.001786 0.000403 27 C 0.000000 0.000000 0.000000 0.000008 -0.000071 -0.000058 28 C 0.000000 0.000000 0.000000 0.000001 0.000014 0.000014 29 C 0.000000 0.000000 0.000000 0.000003 -0.000067 -0.000202 30 C 0.000000 0.000005 -0.000016 0.000262 -0.001410 0.001025 31 H 0.000000 0.000000 0.000000 0.000004 -0.000078 0.000077 32 H 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 -0.000001 0.000000 -0.000003 35 H 0.000000 -0.000001 0.000008 0.000334 0.000030 -0.000025 36 H -0.000133 0.005071 -0.043361 0.344946 -0.039484 0.008431 37 H -0.007489 -0.048183 0.351630 -0.031854 0.003691 0.000836 38 F 0.259814 -0.043453 0.000273 -0.000042 -0.000004 0.000023 39 F 0.268621 -0.050798 0.002565 -0.000017 -0.000014 0.000752 40 F 0.271146 -0.047158 0.005212 0.000879 -0.000012 -0.000020 7 8 9 10 11 12 1 C -0.032745 -0.006284 -0.000126 0.000001 0.000000 0.000000 2 C 0.501665 -0.050896 0.005465 0.000039 0.000017 0.000000 3 C -0.064133 0.006149 0.000562 0.006330 0.000441 0.000004 4 C -0.057887 0.000650 0.009121 -0.059730 -0.006412 0.000041 5 C -0.004257 0.003858 -0.039447 0.232778 -0.025940 0.002122 6 C 0.458222 -0.032083 0.345686 -0.056150 -0.005556 -0.000147 7 C 5.041746 0.354326 -0.045090 0.005609 -0.000139 0.000007 8 H 0.354326 0.574785 -0.008234 -0.000063 -0.000002 0.000000 9 H -0.045090 -0.008234 0.592034 -0.002199 0.000095 -0.000039 10 O 0.005609 -0.000063 -0.002199 8.347159 0.217530 -0.036194 11 C -0.000139 -0.000002 0.000095 0.217530 4.956162 0.350040 12 C 0.000007 0.000000 -0.000039 -0.036194 0.350040 5.137321 13 C 0.000000 0.000000 0.000001 0.002149 -0.029141 0.344782 14 N 0.000000 0.000000 0.000000 -0.000016 0.002615 -0.046500 15 C 0.000000 0.000000 0.000000 0.000000 -0.000125 0.004836 16 H 0.000000 0.000000 0.000000 0.000000 0.000001 -0.000206 17 H 0.000000 0.000000 0.000000 0.000000 0.000005 0.000097 18 H 0.000000 0.000000 0.000000 0.000000 0.000008 -0.000016 19 H 0.000000 0.000000 0.000000 0.000001 0.000011 -0.002513 20 H 0.000000 0.000000 0.000000 0.000043 -0.001046 -0.039784 21 H 0.000000 0.000000 0.000000 -0.000053 -0.003582 -0.037011 22 H 0.000000 0.000000 0.000009 0.000088 -0.025765 0.355384 23 H 0.000000 0.000000 -0.000001 0.001799 -0.025007 0.354282 24 H 0.000037 0.000000 0.000099 -0.045474 0.359359 -0.048712 25 C -0.000176 -0.000001 -0.000555 -0.063985 0.309617 -0.042655 26 C -0.000056 0.000000 -0.000097 -0.001276 -0.044500 0.001372 27 C 0.000000 0.000000 -0.000026 -0.000086 0.007786 -0.000361 28 C -0.000001 0.000000 0.000002 -0.000009 0.000526 0.000025 29 C 0.000000 0.000000 0.000324 0.000377 0.006869 0.000033 30 C 0.000022 -0.000003 0.002096 0.003952 -0.059231 -0.008345 31 H 0.000010 0.000000 0.000356 0.003277 -0.009821 0.001004 32 H 0.000000 0.000000 -0.000001 0.000003 -0.000204 0.000001 33 H 0.000000 0.000000 0.000000 0.000000 0.000012 0.000000 34 H 0.000001 0.000000 0.000000 0.000001 -0.000207 0.000003 35 H 0.000002 0.000000 -0.000003 0.000075 -0.012509 0.000372 36 H 0.000776 0.000023 -0.000240 -0.005011 -0.000436 -0.000399 37 H 0.005749 -0.000241 0.000023 -0.000072 -0.000011 0.000000 38 F 0.000335 0.000587 0.000000 0.000000 0.000000 0.000000 39 F 0.005225 0.005337 0.000001 0.000000 0.000000 0.000000 40 F 0.003123 0.000081 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000005 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000010 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.002149 -0.000016 0.000000 0.000000 0.000000 0.000000 11 C -0.029141 0.002615 -0.000125 0.000001 0.000005 0.000008 12 C 0.344782 -0.046500 0.004836 -0.000206 0.000097 -0.000016 13 C 4.939776 0.314250 -0.056125 0.005515 -0.004559 -0.006526 14 N 0.314250 6.858835 0.324395 -0.034472 -0.040154 -0.057794 15 C -0.056125 0.324395 4.952592 0.376622 0.380355 0.359221 16 H 0.005515 -0.034472 0.376622 0.573833 -0.025347 -0.038258 17 H -0.004559 -0.040154 0.380355 -0.025347 0.571523 -0.043140 18 H -0.006526 -0.057794 0.359221 -0.038258 -0.043140 0.661679 19 H -0.040820 0.310209 -0.041172 -0.003136 0.005983 -0.004788 20 H 0.374852 -0.042727 -0.003449 0.000128 0.007250 -0.002415 21 H 0.352930 -0.058717 -0.004079 -0.000330 -0.001764 0.015457 22 H -0.033700 -0.001491 -0.000099 0.000008 0.000002 -0.000018 23 H -0.039407 0.006859 0.000211 -0.000016 -0.000046 0.000066 24 H -0.002633 0.000006 -0.000002 0.000000 -0.000005 0.000001 25 C 0.000223 0.000141 0.000011 0.000000 -0.000001 -0.000002 26 C 0.000991 0.000022 0.000000 0.000000 0.000000 -0.000002 27 C 0.000035 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 29 C -0.000170 0.000000 0.000000 0.000000 0.000000 0.000000 30 C -0.002089 0.000029 0.000000 0.000000 0.000000 -0.000001 31 H 0.000011 -0.000002 0.000000 0.000000 0.000000 0.000000 32 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 35 H -0.000111 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000015 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000019 3 C 0.000000 0.000000 0.000000 0.000000 0.000002 -0.001367 4 C 0.000000 -0.000007 0.000000 0.000002 0.000016 0.007663 5 C 0.000000 0.000011 0.000000 0.000058 0.000008 -0.004917 6 C 0.000000 0.000000 0.000000 0.000009 -0.000005 0.000738 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000037 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000009 -0.000001 0.000099 10 O 0.000001 0.000043 -0.000053 0.000088 0.001799 -0.045474 11 C 0.000011 -0.001046 -0.003582 -0.025765 -0.025007 0.359359 12 C -0.002513 -0.039784 -0.037011 0.355384 0.354282 -0.048712 13 C -0.040820 0.374852 0.352930 -0.033700 -0.039407 -0.002633 14 N 0.310209 -0.042727 -0.058717 -0.001491 0.006859 0.000006 15 C -0.041172 -0.003449 -0.004079 -0.000099 0.000211 -0.000002 16 H -0.003136 0.000128 -0.000330 0.000008 -0.000016 0.000000 17 H 0.005983 0.007250 -0.001764 0.000002 -0.000046 -0.000005 18 H -0.004788 -0.002415 0.015457 -0.000018 0.000066 0.000001 19 H 0.478965 0.006882 -0.006099 0.003682 -0.000792 0.000009 20 H 0.006882 0.606017 -0.048125 0.005211 -0.003450 0.005434 21 H -0.006099 -0.048125 0.665256 -0.008199 0.006353 -0.000051 22 H 0.003682 0.005211 -0.008199 0.599086 -0.034275 0.006228 23 H -0.000792 -0.003450 0.006353 -0.034275 0.576239 -0.007397 24 H 0.000009 0.005434 -0.000051 0.006228 -0.007397 0.661118 25 C -0.000015 -0.002378 0.004906 -0.012303 0.005839 -0.068226 26 C 0.000001 0.001333 -0.000213 0.000013 -0.000090 -0.006979 27 C 0.000000 0.000016 -0.000080 0.000014 0.000003 0.000370 28 C 0.000000 -0.000006 -0.000004 -0.000005 0.000000 -0.000039 29 C 0.000000 -0.000001 0.000050 0.000055 0.000000 -0.000103 30 C -0.000001 0.000262 0.002648 0.004449 -0.000009 0.008133 31 H -0.000003 0.000001 0.000157 0.003295 -0.000110 0.000218 32 H 0.000000 0.000000 0.000000 0.000003 0.000000 0.000004 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 -0.000002 0.000000 0.000000 0.000000 -0.000006 35 H 0.000000 0.000375 -0.000005 0.000004 -0.000028 0.008518 36 H 0.000000 -0.000001 0.000000 -0.000004 0.000204 0.003460 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000024 38 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000022 -0.000017 0.000000 0.000000 0.000000 0.000005 3 C 0.000013 0.000031 0.000000 0.000000 0.000000 -0.000016 4 C -0.001702 0.000081 0.000008 0.000001 0.000003 0.000262 5 C -0.000507 0.001786 -0.000071 0.000014 -0.000067 -0.001410 6 C 0.004317 0.000403 -0.000058 0.000014 -0.000202 0.001025 7 C -0.000176 -0.000056 0.000000 -0.000001 0.000000 0.000022 8 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000003 9 H -0.000555 -0.000097 -0.000026 0.000002 0.000324 0.002096 10 O -0.063985 -0.001276 -0.000086 -0.000009 0.000377 0.003952 11 C 0.309617 -0.044500 0.007786 0.000526 0.006869 -0.059231 12 C -0.042655 0.001372 -0.000361 0.000025 0.000033 -0.008345 13 C 0.000223 0.000991 0.000035 0.000006 -0.000170 -0.002089 14 N 0.000141 0.000022 0.000000 0.000000 0.000000 0.000029 15 C 0.000011 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 18 H -0.000002 -0.000002 0.000000 0.000000 0.000000 -0.000001 19 H -0.000015 0.000001 0.000000 0.000000 0.000000 -0.000001 20 H -0.002378 0.001333 0.000016 -0.000006 -0.000001 0.000262 21 H 0.004906 -0.000213 -0.000080 -0.000004 0.000050 0.002648 22 H -0.012303 0.000013 0.000014 -0.000005 0.000055 0.004449 23 H 0.005839 -0.000090 0.000003 0.000000 0.000000 -0.000009 24 H -0.068226 -0.006979 0.000370 -0.000039 -0.000103 0.008133 25 C 4.736074 0.567233 -0.017660 -0.044477 -0.016036 0.537197 26 C 0.567233 4.971114 0.531105 -0.038072 -0.057303 -0.058953 27 C -0.017660 0.531105 4.835095 0.578429 -0.026626 -0.057614 28 C -0.044477 -0.038072 0.578429 4.818198 0.568850 -0.037684 29 C -0.016036 -0.057303 -0.026626 0.568850 4.838611 0.538219 30 C 0.537197 -0.058953 -0.057614 -0.037684 0.538219 4.982323 31 H -0.048420 0.006886 0.000705 0.005653 -0.046311 0.353810 32 H 0.004041 0.001270 0.005331 -0.044278 0.355128 -0.041593 33 H 0.001140 0.005549 -0.044380 0.355944 -0.045134 0.005584 34 H 0.004497 -0.039736 0.353900 -0.045170 0.005417 0.001188 35 H -0.045734 0.350860 -0.047415 0.005708 0.000650 0.007494 36 H 0.000603 -0.000065 0.000000 0.000000 0.000000 0.000001 37 H -0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 38 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 32 33 34 35 36 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000133 2 C 0.000000 0.000000 0.000000 0.000000 -0.000001 0.005071 3 C 0.000000 0.000000 0.000000 0.000000 0.000008 -0.043361 4 C 0.000004 0.000000 0.000000 -0.000001 0.000334 0.344946 5 C -0.000078 -0.000002 0.000000 0.000000 0.000030 -0.039484 6 C 0.000077 0.000000 0.000000 -0.000003 -0.000025 0.008431 7 C 0.000010 0.000000 0.000000 0.000001 0.000002 0.000776 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000023 9 H 0.000356 -0.000001 0.000000 0.000000 -0.000003 -0.000240 10 O 0.003277 0.000003 0.000000 0.000001 0.000075 -0.005011 11 C -0.009821 -0.000204 0.000012 -0.000207 -0.012509 -0.000436 12 C 0.001004 0.000001 0.000000 0.000003 0.000372 -0.000399 13 C 0.000011 -0.000001 0.000000 -0.000001 -0.000111 0.000015 14 N -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H -0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000001 0.000000 0.000000 -0.000002 0.000375 -0.000001 21 H 0.000157 0.000000 0.000000 0.000000 -0.000005 0.000000 22 H 0.003295 0.000003 0.000000 0.000000 0.000004 -0.000004 23 H -0.000110 0.000000 0.000000 0.000000 -0.000028 0.000204 24 H 0.000218 0.000004 0.000000 -0.000006 0.008518 0.003460 25 C -0.048420 0.004041 0.001140 0.004497 -0.045734 0.000603 26 C 0.006886 0.001270 0.005549 -0.039736 0.350860 -0.000065 27 C 0.000705 0.005331 -0.044380 0.353900 -0.047415 0.000000 28 C 0.005653 -0.044278 0.355944 -0.045170 0.005708 0.000000 29 C -0.046311 0.355128 -0.045134 0.005417 0.000650 0.000000 30 C 0.353810 -0.041593 0.005584 0.001188 0.007494 0.000001 31 H 0.606313 -0.007129 -0.000240 0.000026 -0.000209 0.000000 32 H -0.007129 0.607995 -0.007155 -0.000229 0.000026 0.000000 33 H -0.000240 -0.007155 0.610071 -0.007337 -0.000235 0.000000 34 H 0.000026 -0.000229 -0.007337 0.607594 -0.007345 0.000000 35 H -0.000209 0.000026 -0.000235 -0.007345 0.614218 0.000002 36 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.597047 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.008163 38 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 37 38 39 40 1 C -0.007489 0.259814 0.268621 0.271146 2 C -0.048183 -0.043453 -0.050798 -0.047158 3 C 0.351630 0.000273 0.002565 0.005212 4 C -0.031854 -0.000042 -0.000017 0.000879 5 C 0.003691 -0.000004 -0.000014 -0.000012 6 C 0.000836 0.000023 0.000752 -0.000020 7 C 0.005749 0.000335 0.005225 0.003123 8 H -0.000241 0.000587 0.005337 0.000081 9 H 0.000023 0.000000 0.000001 0.000000 10 O -0.000072 0.000000 0.000000 0.000000 11 C -0.000011 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 14 N 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 24 H 0.000024 0.000000 0.000000 0.000000 25 C -0.000003 0.000000 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 29 C 0.000000 0.000000 0.000000 0.000000 30 C 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 36 H -0.008163 0.000000 0.000000 0.000002 37 H 0.574847 0.000287 0.000105 0.007554 38 F 0.000287 9.128223 -0.032912 -0.032732 39 F 0.000105 -0.032912 9.113540 -0.031229 40 F 0.007554 -0.032732 -0.031229 9.105171 Mulliken charges: 1 1 C 0.796064 2 C 0.034076 3 C -0.175609 4 C -0.174206 5 C 0.409844 6 C -0.173125 7 C -0.172370 8 H 0.152010 9 H 0.140185 10 O -0.550891 11 C 0.038538 12 C -0.288844 13 C -0.120270 14 N -0.535490 15 C -0.293192 16 H 0.145659 17 H 0.149801 18 H 0.116527 19 H 0.293596 20 H 0.135577 21 H 0.120560 22 H 0.138257 23 H 0.158752 24 H 0.124473 25 C 0.188963 26 C -0.192691 27 C -0.118419 28 C -0.123623 29 C -0.122634 30 C -0.181751 31 H 0.130519 32 H 0.126789 33 H 0.126182 34 H 0.127409 35 H 0.124944 36 H 0.136715 37 H 0.151267 38 F -0.280399 39 F -0.281176 40 F -0.282017 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.796064 2 C 0.034076 3 C -0.024342 4 C -0.037491 5 C 0.409844 6 C -0.032940 7 C -0.020360 10 O -0.550891 11 C 0.163010 12 C 0.008166 13 C 0.135867 14 N -0.241894 15 C 0.118795 25 C 0.188963 26 C -0.067747 27 C 0.008990 28 C 0.002559 29 C 0.004155 30 C -0.051232 38 F -0.280399 39 F -0.281176 40 F -0.282017 Electronic spatial extent (au): = 9482.3041 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6221 Y= 1.1181 Z= -0.0494 Tot= 3.7911 Quadrupole moment (field-independent basis, Debye-Ang): XX= -134.9577 YY= -123.9780 ZZ= -122.3922 XY= -2.3760 XZ= 0.9001 YZ= -3.4951 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8483 YY= 3.1313 ZZ= 4.7171 XY= -2.3760 XZ= 0.9001 YZ= -3.4951 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -52.2176 YYY= 21.5108 ZZZ= 8.3305 XYY= 39.4639 XXY= -2.7085 XXZ= -29.0929 XZZ= 17.7902 YZZ= 3.0706 YYZ= 3.9582 XYZ= -5.8375 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9012.1301 YYYY= -2002.8751 ZZZZ= -717.2061 XXXY= 118.4662 XXXZ= 113.4687 YYYX= -114.0907 YYYZ= 1.1872 ZZZX= 55.1189 ZZZY= -9.2062 XXYY= -1882.9225 XXZZ= -1566.8525 YYZZ= -442.6671 XXYZ= -8.0341 YYXZ= 35.3121 ZZXY= 5.6863 N-N= 1.778907855374D+03 E-N=-6.101957338317D+03 KE= 1.079809765156D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002046779 0.006099298 -0.017715638 2 6 0.004583889 -0.008857172 -0.056579449 3 6 0.064085249 0.006290356 -0.034199557 4 6 0.066478279 0.003933835 0.038844140 5 6 0.003353073 -0.006328864 0.032568031 6 6 -0.067440877 -0.004246382 0.040635843 7 6 -0.062159675 -0.001544232 -0.034382869 8 1 0.009196918 0.000310874 0.005615426 9 1 0.009416869 0.001168360 -0.003636819 10 8 -0.006478020 -0.011260693 0.001475510 11 6 0.017699550 0.012363771 0.008806076 12 6 -0.000202332 -0.014505000 0.000463331 13 6 -0.007833357 0.002293703 -0.002244624 14 7 0.011749274 -0.007633452 -0.006552938 15 6 0.001262448 0.001747210 0.012170998 16 1 -0.005593275 0.006164611 -0.009910219 17 1 -0.009163037 -0.006867066 0.005662836 18 1 0.009228601 0.004415630 0.000841598 19 1 0.001398584 0.001489500 -0.001117295 20 1 -0.004928840 -0.006279699 0.007478707 21 1 0.004197499 0.002819202 -0.008886062 22 1 0.006592377 0.002957434 -0.006008585 23 1 -0.009859854 0.008067994 0.000835694 24 1 -0.010728161 0.000999557 0.002293051 25 6 0.040476764 -0.038208539 0.003506101 26 6 0.060710496 0.012994518 -0.026619595 27 6 0.013683116 0.061360247 -0.031696841 28 6 -0.050108186 0.050906081 -0.005093042 29 6 -0.062079030 -0.011427828 0.025419567 30 6 -0.016740871 -0.059570984 0.032357690 31 1 0.004793211 0.007184862 -0.004521085 32 1 0.010451033 0.001784926 -0.004316949 33 1 0.007246244 -0.006680400 0.000796795 34 1 -0.002318989 -0.009300687 0.005013418 35 1 -0.007400234 -0.003138597 0.003827094 36 1 -0.008975907 0.000077931 -0.003813038 37 1 -0.011474497 -0.001783744 0.003769972 38 9 0.005509182 -0.028017808 0.003373000 39 9 0.023942258 0.020527822 0.009452345 40 9 -0.030522992 0.009693425 0.012087383 ------------------------------------------------------------------- Cartesian Forces: Max 0.067440877 RMS 0.022555985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060904187 RMS 0.015277795 Search for a local minimum. Step number 1 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00244 0.00541 0.00636 0.00994 Eigenvalues --- 0.01056 0.01388 0.01880 0.01932 0.02046 Eigenvalues --- 0.02660 0.02791 0.02800 0.02808 0.02818 Eigenvalues --- 0.02822 0.02831 0.02832 0.02836 0.02838 Eigenvalues --- 0.02844 0.02847 0.02849 0.02852 0.02854 Eigenvalues --- 0.02857 0.02970 0.03343 0.04380 0.04620 Eigenvalues --- 0.04735 0.05376 0.05468 0.07446 0.07694 Eigenvalues --- 0.08005 0.08435 0.09177 0.10517 0.11092 Eigenvalues --- 0.11123 0.12294 0.12655 0.15997 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18150 0.20209 0.21946 0.21957 0.21993 Eigenvalues --- 0.21998 0.22000 0.22925 0.23385 0.23472 Eigenvalues --- 0.23952 0.24842 0.24890 0.24989 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.28226 0.28566 Eigenvalues --- 0.30658 0.31370 0.31872 0.31882 0.31945 Eigenvalues --- 0.32022 0.32036 0.32053 0.32063 0.32228 Eigenvalues --- 0.32992 0.33093 0.33113 0.33237 0.33246 Eigenvalues --- 0.33260 0.33266 0.33309 0.33332 0.37890 Eigenvalues --- 0.38504 0.42014 0.44222 0.47085 0.47190 Eigenvalues --- 0.47207 0.49539 0.49883 0.50070 0.50145 Eigenvalues --- 0.50364 0.55698 0.55863 0.55877 0.56294 Eigenvalues --- 0.56336 0.56687 0.56774 0.56822 RFO step: Lambda=-8.15797219D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.793 Iteration 1 RMS(Cart)= 0.07043686 RMS(Int)= 0.00074561 Iteration 2 RMS(Cart)= 0.00177662 RMS(Int)= 0.00006273 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00006273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85311 -0.00720 0.00000 -0.01443 -0.01443 2.83868 R2 2.62794 -0.02799 0.00000 -0.04008 -0.04008 2.58786 R3 2.62927 -0.03280 0.00000 -0.04706 -0.04706 2.58220 R4 2.62813 -0.03420 0.00000 -0.04899 -0.04899 2.57914 R5 2.54131 0.05977 0.00000 0.07394 0.07394 2.61524 R6 2.54035 0.06041 0.00000 0.07436 0.07434 2.61469 R7 2.53362 0.05564 0.00000 0.06787 0.06789 2.60151 R8 2.08853 -0.01199 0.00000 -0.02302 -0.02302 2.06551 R9 2.54695 0.05821 0.00000 0.07248 0.07250 2.61945 R10 2.08622 -0.00971 0.00000 -0.01858 -0.01858 2.06763 R11 2.54679 0.05502 0.00000 0.06826 0.06826 2.61504 R12 2.59499 0.00367 0.00000 0.00497 0.00497 2.59997 R13 2.53840 0.05288 0.00000 0.06464 0.06462 2.60301 R14 2.08512 -0.01006 0.00000 -0.01924 -0.01924 2.06588 R15 2.08587 -0.01077 0.00000 -0.02061 -0.02061 2.06526 R16 2.68906 0.01337 0.00000 0.02112 0.02112 2.71018 R17 2.91648 -0.00625 0.00000 -0.01362 -0.01362 2.90286 R18 2.11079 -0.00975 0.00000 -0.01930 -0.01930 2.09149 R19 2.86670 0.00518 0.00000 0.01058 0.01058 2.87728 R20 2.90917 -0.00281 0.00000 -0.00607 -0.00607 2.90310 R21 2.10428 -0.00908 0.00000 -0.01782 -0.01782 2.08646 R22 2.11061 -0.01276 0.00000 -0.02527 -0.02527 2.08534 R23 2.74526 0.00570 0.00000 0.00982 0.00982 2.75508 R24 2.10778 -0.01073 0.00000 -0.02116 -0.02116 2.08662 R25 2.10747 -0.00482 0.00000 -0.00950 -0.00950 2.09797 R26 2.73638 0.00788 0.00000 0.01338 0.01338 2.74976 R27 1.92890 -0.00232 0.00000 -0.00351 -0.00351 1.92539 R28 2.10945 -0.01284 0.00000 -0.02537 -0.02537 2.08407 R29 2.10803 -0.01270 0.00000 -0.02505 -0.02505 2.08298 R30 2.10729 -0.00460 0.00000 -0.00907 -0.00907 2.09822 R31 2.54060 0.06037 0.00000 0.07428 0.07428 2.61488 R32 2.54770 0.05747 0.00000 0.07149 0.07148 2.61919 R33 2.53709 0.06090 0.00000 0.07464 0.07465 2.61174 R34 2.08472 -0.00872 0.00000 -0.01667 -0.01667 2.06805 R35 2.53495 0.05931 0.00000 0.07247 0.07248 2.60743 R36 2.08888 -0.01082 0.00000 -0.02079 -0.02079 2.06809 R37 2.53864 0.06054 0.00000 0.07434 0.07434 2.61298 R38 2.08637 -0.00988 0.00000 -0.01892 -0.01892 2.06745 R39 2.53550 0.05953 0.00000 0.07251 0.07250 2.60800 R40 2.09066 -0.01145 0.00000 -0.02205 -0.02205 2.06861 R41 2.08597 -0.00935 0.00000 -0.01789 -0.01789 2.06808 A1 1.91848 0.01123 0.00000 0.02826 0.02816 1.94664 A2 1.95007 0.00279 0.00000 0.00604 0.00597 1.95604 A3 1.97195 -0.00066 0.00000 -0.00241 -0.00243 1.96952 A4 1.86973 -0.00618 0.00000 -0.01322 -0.01336 1.85637 A5 1.87053 -0.00505 0.00000 -0.01100 -0.01104 1.85949 A6 1.87848 -0.00299 0.00000 -0.00963 -0.00963 1.86885 A7 2.11648 -0.00320 0.00000 -0.00798 -0.00802 2.10846 A8 2.11415 -0.00590 0.00000 -0.01450 -0.01455 2.09960 A9 2.04738 0.00933 0.00000 0.02427 0.02421 2.07159 A10 2.11142 -0.00450 0.00000 -0.00989 -0.00987 2.10154 A11 2.10684 0.00015 0.00000 -0.00193 -0.00194 2.10490 A12 2.06486 0.00435 0.00000 0.01184 0.01183 2.07669 A13 2.13643 -0.00901 0.00000 -0.02232 -0.02230 2.11413 A14 2.06671 0.00550 0.00000 0.01445 0.01442 2.08114 A15 2.08004 0.00351 0.00000 0.00790 0.00787 2.08791 A16 2.02312 0.01581 0.00000 0.03833 0.03835 2.06146 A17 2.11889 -0.00207 0.00000 -0.00502 -0.00503 2.11386 A18 2.13774 -0.01367 0.00000 -0.03283 -0.03286 2.10488 A19 2.13115 -0.00787 0.00000 -0.02065 -0.02067 2.11048 A20 2.07752 0.00250 0.00000 0.00562 0.00563 2.08315 A21 2.07451 0.00537 0.00000 0.01503 0.01504 2.08955 A22 2.11485 -0.00370 0.00000 -0.00912 -0.00916 2.10569 A23 2.08859 0.00230 0.00000 0.00606 0.00608 2.09467 A24 2.07974 0.00139 0.00000 0.00307 0.00308 2.08283 A25 2.00562 0.00938 0.00000 0.02242 0.02242 2.02804 A26 1.90949 -0.01131 0.00000 -0.03512 -0.03504 1.87445 A27 1.88745 0.00249 0.00000 0.01060 0.01075 1.89820 A28 1.92267 0.00598 0.00000 0.01543 0.01538 1.93805 A29 1.83536 0.00419 0.00000 0.01619 0.01627 1.85163 A30 1.98604 0.00304 0.00000 0.00602 0.00604 1.99208 A31 1.91881 -0.00456 0.00000 -0.01305 -0.01315 1.90566 A32 1.98510 -0.00162 0.00000 -0.00411 -0.00411 1.98100 A33 1.92378 -0.00170 0.00000 -0.00752 -0.00751 1.91628 A34 1.88653 0.00146 0.00000 0.00421 0.00421 1.89074 A35 1.89808 0.00299 0.00000 0.01174 0.01174 1.90982 A36 1.90027 -0.00056 0.00000 -0.00248 -0.00247 1.89779 A37 1.86628 -0.00054 0.00000 -0.00184 -0.00184 1.86445 A38 1.93220 -0.00141 0.00000 -0.00180 -0.00187 1.93033 A39 1.92382 0.00185 0.00000 0.00250 0.00244 1.92626 A40 1.90465 -0.00114 0.00000 -0.00167 -0.00179 1.90286 A41 1.90784 -0.00264 0.00000 -0.01361 -0.01358 1.89426 A42 1.90796 0.00588 0.00000 0.02773 0.02773 1.93569 A43 1.88673 -0.00251 0.00000 -0.01308 -0.01300 1.87373 A44 1.96327 0.00293 0.00000 0.00691 0.00692 1.97018 A45 1.90669 -0.00094 0.00000 -0.00299 -0.00299 1.90370 A46 1.91389 -0.00148 0.00000 -0.00528 -0.00527 1.90862 A47 1.90554 0.00105 0.00000 0.00411 0.00388 1.90942 A48 1.93325 -0.00405 0.00000 -0.01535 -0.01529 1.91797 A49 1.92724 0.01334 0.00000 0.04515 0.04503 1.97227 A50 1.88616 -0.00057 0.00000 -0.00467 -0.00470 1.88145 A51 1.89394 -0.00415 0.00000 -0.00949 -0.00987 1.88407 A52 1.91677 -0.00591 0.00000 -0.02065 -0.02051 1.89626 A53 2.10147 0.00252 0.00000 0.00625 0.00625 2.10771 A54 2.11224 -0.00308 0.00000 -0.00713 -0.00712 2.10511 A55 2.06913 0.00057 0.00000 0.00093 0.00092 2.07005 A56 2.10893 0.00018 0.00000 0.00063 0.00063 2.10956 A57 2.09876 -0.00194 0.00000 -0.00637 -0.00637 2.09239 A58 2.07544 0.00176 0.00000 0.00577 0.00576 2.08120 A59 2.09499 -0.00045 0.00000 -0.00052 -0.00051 2.09448 A60 2.09132 0.00025 0.00000 0.00035 0.00035 2.09167 A61 2.09687 0.00020 0.00000 0.00017 0.00017 2.09703 A62 2.09096 -0.00107 0.00000 -0.00229 -0.00228 2.08867 A63 2.09847 0.00017 0.00000 -0.00004 -0.00004 2.09842 A64 2.09375 0.00090 0.00000 0.00233 0.00233 2.09608 A65 2.09102 0.00156 0.00000 0.00400 0.00399 2.09501 A66 2.09828 -0.00069 0.00000 -0.00168 -0.00168 2.09660 A67 2.09370 -0.00086 0.00000 -0.00224 -0.00224 2.09147 A68 2.11101 -0.00076 0.00000 -0.00261 -0.00262 2.10839 A69 2.10387 -0.00250 0.00000 -0.00816 -0.00816 2.09571 A70 2.06830 0.00326 0.00000 0.01077 0.01077 2.07907 D1 -1.77569 0.00160 0.00000 0.01062 0.01054 -1.76515 D2 1.47807 -0.00139 0.00000 -0.01021 -0.01005 1.46802 D3 2.43417 0.00022 0.00000 0.00482 0.00464 2.43881 D4 -0.59526 -0.00277 0.00000 -0.01601 -0.01594 -0.61121 D5 0.31278 0.00254 0.00000 0.01468 0.01458 0.32735 D6 -2.71665 -0.00045 0.00000 -0.00615 -0.00601 -2.72266 D7 -3.06237 -0.00189 0.00000 -0.01630 -0.01645 -3.07882 D8 0.06685 -0.00168 0.00000 -0.01470 -0.01486 0.05199 D9 -0.02881 0.00008 0.00000 0.00145 0.00145 -0.02736 D10 3.10041 0.00029 0.00000 0.00305 0.00304 3.10346 D11 3.08278 0.00180 0.00000 0.01385 0.01385 3.09664 D12 -0.05566 0.00146 0.00000 0.01217 0.01223 -0.04344 D13 0.04907 -0.00035 0.00000 -0.00430 -0.00437 0.04470 D14 -3.08938 -0.00068 0.00000 -0.00598 -0.00599 -3.09537 D15 -0.02687 0.00112 0.00000 0.00705 0.00694 -0.01993 D16 3.11809 0.00000 0.00000 -0.00030 -0.00036 3.11774 D17 3.12680 0.00095 0.00000 0.00558 0.00547 3.13227 D18 -0.01142 -0.00018 0.00000 -0.00177 -0.00183 -0.01325 D19 0.05977 -0.00128 0.00000 -0.01052 -0.01059 0.04918 D20 3.11439 -0.00115 0.00000 -0.00615 -0.00604 3.10835 D21 -3.08523 -0.00014 0.00000 -0.00311 -0.00325 -3.08847 D22 -0.03060 -0.00001 0.00000 0.00127 0.00130 -0.02930 D23 -0.03905 0.00088 0.00000 0.00729 0.00735 -0.03170 D24 3.09827 0.00078 0.00000 0.00649 0.00656 3.10483 D25 -3.09265 0.00009 0.00000 0.00129 0.00133 -3.09132 D26 0.04468 -0.00001 0.00000 0.00048 0.00054 0.04522 D27 1.23943 -0.00088 0.00000 -0.00454 -0.00451 1.23492 D28 -1.99491 0.00078 0.00000 0.00381 0.00377 -1.99114 D29 -0.01495 -0.00017 0.00000 -0.00023 -0.00014 -0.01509 D30 3.12351 0.00017 0.00000 0.00145 0.00148 3.12499 D31 3.13090 -0.00006 0.00000 0.00059 0.00068 3.13158 D32 -0.01382 0.00027 0.00000 0.00228 0.00230 -0.01152 D33 -2.84448 0.00045 0.00000 0.00047 0.00044 -2.84403 D34 -0.85433 0.00088 0.00000 0.00708 0.00701 -0.84732 D35 1.24308 0.00039 0.00000 0.00683 0.00692 1.24999 D36 -3.08741 -0.00167 0.00000 -0.00489 -0.00495 -3.09236 D37 -0.95060 -0.00021 0.00000 0.00183 0.00177 -0.94882 D38 1.08341 -0.00096 0.00000 -0.00208 -0.00214 1.08127 D39 1.17219 -0.00141 0.00000 -0.00907 -0.00902 1.16317 D40 -2.97418 0.00005 0.00000 -0.00236 -0.00229 -2.97647 D41 -0.94017 -0.00069 0.00000 -0.00627 -0.00621 -0.94638 D42 -0.92866 -0.00033 0.00000 -0.00726 -0.00727 -0.93593 D43 1.20816 0.00113 0.00000 -0.00054 -0.00054 1.20761 D44 -3.04102 0.00039 0.00000 -0.00445 -0.00446 -3.04548 D45 -2.04328 -0.00456 0.00000 -0.01972 -0.01972 -2.06300 D46 1.06912 -0.00430 0.00000 -0.01778 -0.01778 1.05134 D47 2.08832 0.00350 0.00000 0.01017 0.01016 2.09848 D48 -1.08246 0.00375 0.00000 0.01211 0.01210 -1.07036 D49 0.03509 -0.00063 0.00000 -0.00522 -0.00521 0.02988 D50 -3.13569 -0.00037 0.00000 -0.00328 -0.00327 -3.13897 D51 -2.81106 0.00194 0.00000 0.01042 0.01041 -2.80065 D52 -0.69803 -0.00107 0.00000 -0.00620 -0.00621 -0.70425 D53 1.37145 -0.00372 0.00000 -0.02170 -0.02170 1.34975 D54 1.32122 0.00304 0.00000 0.01422 0.01422 1.33544 D55 -2.84894 0.00002 0.00000 -0.00240 -0.00240 -2.85134 D56 -0.77946 -0.00263 0.00000 -0.01790 -0.01788 -0.79734 D57 -0.70640 0.00235 0.00000 0.01132 0.01132 -0.69508 D58 1.40663 -0.00067 0.00000 -0.00529 -0.00530 1.40133 D59 -2.80707 -0.00332 0.00000 -0.02080 -0.02078 -2.82786 D60 3.11005 0.00024 0.00000 -0.00033 -0.00036 3.10969 D61 -1.04356 -0.00035 0.00000 -0.00453 -0.00456 -1.04812 D62 0.98759 0.00058 0.00000 0.00669 0.00663 0.99422 D63 3.11716 -0.00001 0.00000 0.00249 0.00243 3.11960 D64 -1.07443 0.00172 0.00000 0.01427 0.01436 -1.06007 D65 1.05514 0.00113 0.00000 0.01007 0.01016 1.06531 D66 3.09656 0.00163 0.00000 0.00633 0.00647 3.10303 D67 -1.11163 -0.00087 0.00000 -0.00614 -0.00608 -1.11771 D68 1.01565 -0.00202 0.00000 -0.01197 -0.01218 1.00347 D69 0.97107 0.00190 0.00000 0.00922 0.00936 0.98043 D70 3.04607 -0.00061 0.00000 -0.00326 -0.00319 3.04287 D71 -1.10983 -0.00176 0.00000 -0.00909 -0.00929 -1.11913 D72 3.11253 0.00052 0.00000 0.00398 0.00398 3.11651 D73 -0.01775 0.00015 0.00000 0.00135 0.00137 -0.01638 D74 -0.00058 0.00033 0.00000 0.00222 0.00222 0.00163 D75 -3.13086 -0.00004 0.00000 -0.00040 -0.00040 -3.13126 D76 -3.13331 0.00011 0.00000 0.00086 0.00086 -3.13245 D77 0.00610 -0.00020 0.00000 -0.00144 -0.00142 0.00468 D78 -0.02038 0.00039 0.00000 0.00285 0.00285 -0.01753 D79 3.11903 0.00008 0.00000 0.00056 0.00057 3.11960 D80 0.01337 -0.00058 0.00000 -0.00413 -0.00413 0.00923 D81 -3.13048 -0.00028 0.00000 -0.00201 -0.00201 -3.13249 D82 -3.13939 -0.00024 0.00000 -0.00162 -0.00161 -3.14100 D83 -0.00005 0.00006 0.00000 0.00051 0.00052 0.00046 D84 -0.00535 0.00014 0.00000 0.00101 0.00102 -0.00434 D85 3.14084 0.00015 0.00000 0.00107 0.00108 -3.14127 D86 3.13851 -0.00017 0.00000 -0.00112 -0.00112 3.13739 D87 0.00151 -0.00015 0.00000 -0.00106 -0.00105 0.00046 D88 -0.01530 0.00055 0.00000 0.00391 0.00392 -0.01139 D89 -3.13623 -0.00010 0.00000 -0.00075 -0.00074 -3.13698 D90 3.12170 0.00053 0.00000 0.00384 0.00385 3.12555 D91 0.00077 -0.00011 0.00000 -0.00082 -0.00081 -0.00004 D92 0.02845 -0.00081 0.00000 -0.00589 -0.00590 0.02256 D93 -3.11100 -0.00050 0.00000 -0.00362 -0.00361 -3.11461 D94 -3.13375 -0.00017 0.00000 -0.00124 -0.00125 -3.13499 D95 0.00999 0.00014 0.00000 0.00103 0.00104 0.01103 Item Value Threshold Converged? Maximum Force 0.060904 0.000450 NO RMS Force 0.015278 0.000300 NO Maximum Displacement 0.252110 0.001800 NO RMS Displacement 0.070476 0.001200 NO Predicted change in Energy=-4.295196D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019853 -0.087942 -0.045941 2 6 0 0.007572 -0.064622 1.455793 3 6 0 1.208516 -0.020706 2.142128 4 6 0 1.227379 -0.074039 3.517626 5 6 0 0.051688 -0.148840 4.248087 6 6 0 -1.143049 -0.228492 3.554387 7 6 0 -1.165605 -0.195916 2.177501 8 1 0 -2.122442 -0.276419 1.655592 9 1 0 -2.079924 -0.323263 4.109728 10 8 0 0.072107 -0.241211 5.620675 11 6 0 0.479307 0.937707 6.328606 12 6 0 0.845790 0.511435 7.758176 13 6 0 1.239905 1.686543 8.665850 14 7 0 1.998423 1.213228 9.817444 15 6 0 2.434372 2.292751 10.690332 16 1 0 2.965695 1.869495 11.559134 17 1 0 3.137636 2.949256 10.152363 18 1 0 1.593221 2.909572 11.070895 19 1 0 1.424376 0.560294 10.348712 20 1 0 1.861361 2.410162 8.109603 21 1 0 0.320585 2.218753 8.988560 22 1 0 0.002074 -0.036773 8.212782 23 1 0 1.692711 -0.193903 7.703682 24 1 0 1.412710 1.321231 5.874066 25 6 0 -0.592634 2.016580 6.256062 26 6 0 -0.331116 3.234805 5.654177 27 6 0 -1.311367 4.204620 5.560940 28 6 0 -2.567239 3.968590 6.081423 29 6 0 -2.839269 2.757335 6.690354 30 6 0 -1.861572 1.786052 6.763688 31 1 0 -2.100728 0.823455 7.226165 32 1 0 -3.834323 2.560539 7.101957 33 1 0 -3.346052 4.733574 6.009394 34 1 0 -1.088677 5.158988 5.073837 35 1 0 0.660776 3.435420 5.237597 36 1 0 2.188747 -0.060640 4.039876 37 1 0 2.156154 0.046614 1.601627 38 9 0 -0.309870 1.146678 -0.562619 39 9 0 -0.972036 -0.940717 -0.528944 40 9 0 1.172086 -0.467406 -0.591854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502166 0.000000 3 C 2.510191 1.383926 0.000000 4 C 3.775552 2.395657 1.376661 0.000000 5 C 4.295056 2.793912 2.406186 1.386152 0.000000 6 C 3.774081 2.398933 2.750910 2.375739 1.383822 7 C 2.503618 1.383635 2.380841 2.745389 2.402362 8 H 2.711387 2.149823 3.376002 3.837893 3.385875 9 H 4.644228 3.386430 3.844064 3.369117 2.143207 10 O 5.669435 4.169124 3.666106 2.405289 1.375844 11 C 6.475799 4.997149 4.356248 3.079748 2.385792 12 C 7.874823 6.383924 5.652852 4.297750 3.658864 13 C 8.979482 7.521312 6.743488 5.440957 4.929211 14 N 10.151495 8.689856 7.813899 6.476054 6.054977 15 C 11.267585 9.834799 8.940167 7.648936 7.289792 16 H 12.141781 10.703682 9.764248 8.453693 8.125055 17 H 11.099537 9.721681 8.758198 7.537183 7.347227 18 H 11.626313 10.188734 9.405180 8.129431 7.634194 19 H 10.514506 9.026731 8.229956 6.863303 6.293232 20 H 8.734552 7.337184 6.476579 5.259224 4.973401 21 H 9.330538 7.877458 7.257907 6.000857 5.305646 22 H 8.258911 6.757048 6.189394 4.852550 3.966589 23 H 7.937302 6.472443 5.585277 4.213545 3.825719 24 H 6.251759 4.839022 3.971127 2.744801 2.580174 25 C 6.668758 5.266330 4.931442 3.896429 3.022608 26 C 6.605216 5.350454 5.030239 4.235824 3.684112 27 C 7.178524 6.067805 5.990949 5.378409 4.747012 28 C 7.777482 6.655291 6.759353 6.108602 5.212785 29 C 7.837243 6.593070 6.692416 5.883919 4.771599 30 C 7.298962 5.923888 5.835121 4.851647 3.705756 31 H 7.618676 6.207319 6.124634 5.063107 3.800948 32 H 8.523913 7.316475 7.529472 6.738639 5.530497 33 H 8.424827 7.416520 7.635641 7.087899 6.203613 34 H 7.408427 6.448109 6.379753 5.930470 5.491387 35 H 6.386949 5.194132 4.671911 3.949132 3.767896 36 H 4.644627 3.381571 2.136327 1.094145 2.148988 37 H 2.732689 2.156396 1.093019 2.132659 3.386846 38 F 1.369435 2.375290 3.314202 4.527878 4.995196 39 F 1.366444 2.380411 3.568733 4.686501 4.949253 40 F 1.364820 2.389809 2.770474 4.128634 4.978133 6 7 8 9 10 6 C 0.000000 7 C 1.377456 0.000000 8 H 2.137037 1.092889 0.000000 9 H 1.093216 2.141424 2.454951 0.000000 10 O 2.397147 3.659157 4.532016 2.630766 0.000000 11 C 3.418823 4.606789 5.484547 3.614295 1.434164 12 C 4.709015 5.974110 6.831738 4.750547 2.394572 13 C 5.955912 7.171388 8.018872 5.984883 3.788545 14 N 7.153551 8.388414 9.263714 7.181347 4.841380 15 C 8.371160 9.571916 10.439909 8.398020 6.140251 16 H 9.239011 10.456988 11.339058 9.260676 6.934928 17 H 8.482667 9.592102 10.500881 8.628195 6.333462 18 H 8.592585 9.815683 10.611532 8.508881 6.476582 19 H 7.305937 8.605147 9.426046 7.210112 4.982507 20 H 6.061268 7.151503 8.046282 6.245345 4.052897 21 H 6.136894 7.377662 8.121987 6.002273 4.178015 22 H 4.800907 6.149261 6.896936 4.609972 2.601099 23 H 5.025872 6.221628 7.151335 5.212103 2.639605 24 H 3.783445 4.755422 5.731082 4.244495 2.074283 25 C 3.555609 4.675264 5.363066 3.506229 2.437871 26 C 4.130712 4.955149 5.614822 4.254820 3.499485 27 C 4.868991 5.552803 5.999108 4.816474 4.656499 28 C 5.101934 5.877780 6.148652 4.748163 4.990076 29 C 4.650443 5.647007 5.921683 4.089782 4.314116 30 C 3.856720 5.044372 5.514933 3.397115 3.025788 31 H 3.937728 5.234748 5.678158 3.320779 2.903846 32 H 5.254228 6.242625 6.375089 4.510838 5.030327 33 H 5.958388 6.613443 6.749284 5.548280 6.048421 34 H 5.597913 6.088487 6.503592 5.653950 5.550550 35 H 4.417153 5.087874 5.861298 4.786567 3.743113 36 H 3.371163 3.839064 4.931300 4.277312 2.647961 37 H 3.843656 3.380020 4.291112 4.936774 4.536391 38 F 4.419843 3.169085 3.198606 5.208133 6.348643 39 F 4.148506 2.813724 2.556741 4.808945 6.276732 40 F 4.754813 3.634259 3.992669 5.718498 6.313211 11 12 13 14 15 11 C 0.000000 12 C 1.536128 0.000000 13 C 2.569431 1.536254 0.000000 14 N 3.815183 2.462044 1.457925 0.000000 15 C 4.968206 3.780769 2.427502 1.455113 0.000000 16 H 5.865900 4.559123 3.373858 2.097567 1.102845 17 H 5.072885 4.114323 2.721313 2.103276 1.102265 18 H 5.255317 4.157381 2.721190 2.147769 1.110330 19 H 4.146909 2.654812 2.033345 1.018871 2.034257 20 H 2.692610 2.181754 1.104193 2.090014 2.646184 21 H 2.956624 2.169013 1.110198 2.124446 2.714701 22 H 2.174277 1.104108 2.169634 2.850062 4.181030 23 H 2.154931 1.103516 2.160296 2.557630 3.956461 24 H 1.106769 2.127684 2.820881 3.988102 5.018372 25 C 1.522592 2.567270 3.045357 4.476873 5.376038 26 C 2.527508 3.637123 3.733014 5.181343 5.822220 27 C 3.803755 4.808409 4.742380 6.166115 6.632984 28 C 4.304508 5.139279 5.136277 6.511155 7.004754 29 C 3.801954 4.445669 4.657128 5.963742 6.635281 30 C 2.527589 3.153327 3.639682 4.955110 5.842124 31 H 2.734089 3.010375 3.738641 4.865150 5.892912 32 H 4.673228 5.151011 5.381209 6.573434 7.228048 33 H 5.398507 6.201310 6.113277 7.446979 7.828288 34 H 4.674637 5.705050 5.512053 6.899349 7.223033 35 H 2.731630 3.864873 3.891899 5.263311 5.846679 36 H 3.026081 3.994566 5.035134 5.919397 7.058848 37 H 5.094133 6.311594 7.309728 8.299731 9.366274 38 F 6.939413 8.424649 9.373254 10.633831 11.639297 39 F 7.256781 8.607532 9.815264 10.977744 12.162692 40 F 7.095566 8.413537 9.505218 10.576429 11.683302 16 17 18 19 20 16 H 0.000000 17 H 1.781699 0.000000 18 H 1.789923 1.797357 0.000000 19 H 2.356861 2.946345 2.463567 0.000000 20 H 3.662122 2.468272 3.015055 2.937104 0.000000 21 H 3.704922 3.134302 2.536327 2.412231 1.784150 22 H 4.859525 4.744480 4.402444 2.634698 3.074912 23 H 4.554406 4.238313 4.580347 2.763513 2.640903 24 H 5.918814 4.891795 5.437135 4.538901 2.526793 25 C 6.387951 5.474117 5.362650 4.789456 3.100421 26 C 6.899388 5.687482 5.757576 5.680970 3.393539 27 C 7.728157 6.515423 6.361870 6.609703 4.447692 28 C 8.063800 7.082173 6.582231 6.764556 5.114167 29 C 7.628295 6.909828 6.233721 6.032350 4.922470 30 C 6.804835 6.150467 5.634707 5.015211 4.007646 31 H 6.748145 6.365698 5.725302 4.716557 4.358468 32 H 8.159915 7.619992 6.732942 6.495869 5.786084 33 H 8.879229 7.898493 7.303573 7.681337 6.076699 34 H 8.325730 6.966783 6.943857 7.435572 5.047241 35 H 6.908444 5.525044 5.930711 5.913792 3.277343 36 H 7.801815 6.879125 7.655850 6.385236 4.772287 37 H 10.155305 9.083156 9.908606 8.792660 6.930153 38 F 12.577308 11.399360 11.919236 11.063842 9.028736 39 F 13.020164 12.087664 12.488456 11.239183 9.689222 40 F 12.502986 11.444438 12.149117 10.991625 9.190803 21 22 23 24 25 21 H 0.000000 22 H 2.406383 0.000000 23 H 3.058521 1.772604 0.000000 24 H 3.420285 3.050190 2.391971 0.000000 25 C 2.888146 2.898049 3.493514 2.156579 0.000000 26 C 3.546150 4.166617 4.477989 2.598277 1.383738 27 C 4.284334 5.171732 5.741327 3.979017 2.405680 28 C 4.455658 5.214114 6.172944 4.784505 2.782069 29 C 3.944172 4.265918 5.502316 4.561583 2.405140 30 C 3.146282 2.982573 4.175733 3.424677 1.386013 31 H 3.303883 2.476929 3.956415 3.797393 2.153832 32 H 4.575952 4.764232 6.204606 5.529462 3.394109 33 H 5.352007 6.230656 7.248433 5.857321 3.876108 34 H 5.094708 6.167548 6.580703 4.650342 3.393884 35 H 3.957996 4.619712 4.507600 2.332443 2.149748 36 H 5.759785 4.711183 3.699633 2.424057 4.118543 37 H 7.915446 6.953731 6.124353 4.520077 5.753292 38 F 9.631813 8.860334 8.610413 6.665483 6.879760 39 F 10.111182 8.842159 8.685318 7.197358 7.411198 40 F 9.986232 8.892468 8.316356 6.713065 7.495223 26 27 28 29 30 26 C 0.000000 27 C 1.382073 0.000000 28 C 2.391908 1.379793 0.000000 29 C 2.755444 2.388451 1.382727 0.000000 30 C 2.381637 2.756593 2.393098 1.380093 0.000000 31 H 3.378947 3.850759 3.379340 2.138324 1.094383 32 H 3.850085 3.382757 2.151650 1.094659 2.146159 33 H 3.385606 2.149616 1.094047 2.150827 3.385339 34 H 2.147830 1.094384 2.149051 3.383140 3.850930 35 H 1.094366 2.141394 3.378815 3.849756 3.378108 36 H 4.451475 5.723362 6.559116 6.344049 5.218669 37 H 5.724879 6.707375 7.600060 7.628722 6.768652 38 F 6.558146 6.917512 7.563213 7.848420 7.516074 39 F 7.488441 7.979745 8.387069 8.323486 7.836392 40 F 7.414775 8.114939 8.842694 8.917425 8.269532 31 32 33 34 35 31 H 0.000000 32 H 2.457283 0.000000 33 H 4.280233 2.480762 0.000000 34 H 4.945059 4.289962 2.480319 0.000000 35 H 4.289833 4.944408 4.282003 2.461319 0.000000 36 H 5.416055 7.247364 7.582709 6.249408 3.998958 37 H 7.096475 8.512301 8.465830 6.980082 5.190418 38 F 7.998550 8.553742 8.079331 6.962385 6.310547 39 F 8.032931 8.870296 8.976826 8.283186 7.420893 40 F 8.573159 9.665781 9.541501 8.298640 7.033917 36 37 38 39 40 36 H 0.000000 37 H 2.440825 0.000000 38 F 5.374352 3.460545 0.000000 39 F 5.624873 3.911486 2.190163 0.000000 40 F 4.759410 2.458447 2.191419 2.196643 0.000000 Stoichiometry C17H18F3NO Framework group C1[X(C17H18F3NO)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.778785 -0.280852 0.313762 2 6 0 3.322787 -0.422942 -0.027387 3 6 0 2.553379 -1.417876 0.549995 4 6 0 1.239165 -1.587419 0.176778 5 6 0 0.648351 -0.757480 -0.763198 6 6 0 1.433398 0.211908 -1.362322 7 6 0 2.754496 0.372189 -1.006804 8 1 0 3.354995 1.135612 -1.507795 9 1 0 0.997271 0.854749 -2.131522 10 8 0 -0.653311 -0.951212 -1.164561 11 6 0 -1.666737 -0.639058 -0.198977 12 6 0 -2.966729 -1.312923 -0.663323 13 6 0 -4.170720 -1.010403 0.241641 14 7 0 -5.222330 -2.000731 0.044377 15 6 0 -6.371975 -1.785357 0.909989 16 1 0 -7.145321 -2.539118 0.686274 17 1 0 -6.075867 -1.909144 1.964496 18 1 0 -6.827239 -0.780436 0.784687 19 1 0 -5.523273 -1.977492 -0.928757 20 1 0 -3.867382 -1.027285 1.303217 21 1 0 -4.542522 0.011859 0.019644 22 1 0 -3.198555 -1.005074 -1.697993 23 1 0 -2.803923 -2.404174 -0.683640 24 1 0 -1.400540 -1.116480 0.763387 25 6 0 -1.783425 0.865401 0.004188 26 6 0 -1.532220 1.434253 1.240324 27 6 0 -1.608750 2.802454 1.420029 28 6 0 -1.949895 3.619377 0.361688 29 6 0 -2.208811 3.062441 -0.877150 30 6 0 -2.112515 1.697185 -1.054522 31 1 0 -2.295753 1.274853 -2.047363 32 1 0 -2.475875 3.703961 -1.722967 33 1 0 -2.011273 4.702944 0.499725 34 1 0 -1.398364 3.235251 2.402934 35 1 0 -1.261070 0.797974 2.088418 36 1 0 0.654942 -2.394381 0.629160 37 1 0 2.981275 -2.086959 1.300943 38 9 0 4.988043 0.730920 1.212584 39 9 0 5.536695 0.016326 -0.783701 40 9 0 5.305237 -1.410272 0.870531 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4947157 0.1206485 0.1069930 Standard basis: 6-31G(d) (6D, 7F) There are 366 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 688 primitive gaussians, 366 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1761.0791115874 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 3.68D-04 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-13362/379055/Gau-16304.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.005172 0.000394 -0.003258 Ang= 0.70 deg. ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Petite list 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1088.13175770 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0086 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001663002 0.004663733 -0.012093002 2 6 0.002517841 -0.009062814 -0.012405678 3 6 0.017314127 0.002933903 -0.010933484 4 6 0.020389804 0.004096970 0.013535654 5 6 0.002975326 -0.003336127 0.005075326 6 6 -0.021420058 -0.000587370 0.014336931 7 6 -0.017361910 -0.000018413 -0.011013139 8 1 0.004357441 0.000234446 0.001905233 9 1 0.004998797 0.000754483 -0.001367472 10 8 -0.004336243 -0.005441418 -0.001867221 11 6 0.008887133 0.009164362 0.005429898 12 6 -0.000290824 -0.006246561 0.000786880 13 6 -0.005923645 -0.000494697 0.001496763 14 7 0.006752932 -0.001840611 -0.003137130 15 6 -0.000928649 -0.000432116 0.005883503 16 1 -0.001915208 0.002140459 -0.003838782 17 1 -0.003307632 -0.002105122 0.001696435 18 1 0.003787023 0.001781426 -0.000469329 19 1 0.000235424 0.000115707 -0.000152533 20 1 -0.001331073 -0.002479944 0.002766743 21 1 0.002731326 0.002678503 -0.004803885 22 1 0.002491384 0.001229533 -0.002737916 23 1 -0.003831078 0.003091417 -0.000226733 24 1 -0.005424170 0.000622541 -0.000556657 25 6 0.011322844 -0.011009229 -0.000768919 26 6 0.017068925 0.004337675 -0.007474411 27 6 0.003763210 0.017309683 -0.007687020 28 6 -0.014168194 0.013885554 -0.000983880 29 6 -0.016949372 -0.003943978 0.005889592 30 6 -0.006591791 -0.016810884 0.009719433 31 1 0.002262424 0.003515745 -0.002057745 32 1 0.004481155 0.000899724 -0.001816728 33 1 0.003374551 -0.003052806 0.000398933 34 1 -0.000899585 -0.004239889 0.002117339 35 1 -0.003434614 -0.001726173 0.001596900 36 1 -0.004740043 -0.000030962 -0.001451619 37 1 -0.005298848 -0.001275735 0.001166532 38 9 0.002165578 -0.009984854 0.003002209 39 9 0.008033588 0.007389665 0.004884420 40 9 -0.010094895 0.003274172 0.006154557 ------------------------------------------------------------------- Cartesian Forces: Max 0.021420058 RMS 0.007041297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015339888 RMS 0.004252833 Search for a local minimum. Step number 2 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.09D-02 DEPred=-4.30D-02 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 5.0454D-01 9.2921D-01 Trust test= 9.53D-01 RLast= 3.10D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00244 0.00541 0.00636 0.00994 Eigenvalues --- 0.01056 0.01388 0.01880 0.01946 0.02046 Eigenvalues --- 0.02664 0.02790 0.02800 0.02809 0.02819 Eigenvalues --- 0.02822 0.02830 0.02832 0.02836 0.02837 Eigenvalues --- 0.02843 0.02847 0.02849 0.02852 0.02854 Eigenvalues --- 0.02857 0.02965 0.03359 0.04364 0.04657 Eigenvalues --- 0.04738 0.05400 0.05468 0.07224 0.07662 Eigenvalues --- 0.08014 0.08400 0.09165 0.10477 0.10764 Eigenvalues --- 0.11158 0.12269 0.12664 0.15968 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16058 Eigenvalues --- 0.17997 0.20138 0.21917 0.21941 0.21995 Eigenvalues --- 0.22000 0.22001 0.22924 0.23406 0.23471 Eigenvalues --- 0.23874 0.24879 0.24897 0.24967 0.24991 Eigenvalues --- 0.25000 0.25000 0.25187 0.28227 0.28568 Eigenvalues --- 0.30669 0.31380 0.31813 0.31879 0.31936 Eigenvalues --- 0.32021 0.32030 0.32056 0.32061 0.32216 Eigenvalues --- 0.32872 0.33031 0.33103 0.33174 0.33241 Eigenvalues --- 0.33254 0.33264 0.33298 0.33328 0.37879 Eigenvalues --- 0.38510 0.41916 0.44223 0.46626 0.47129 Eigenvalues --- 0.47201 0.50045 0.50183 0.50224 0.50340 Eigenvalues --- 0.50364 0.55695 0.55851 0.56121 0.56291 Eigenvalues --- 0.56562 0.56695 0.56766 0.61292 RFO step: Lambda=-4.19555120D-03 EMin= 2.30009542D-03 Quartic linear search produced a step of 0.44630. Iteration 1 RMS(Cart)= 0.08618853 RMS(Int)= 0.00301074 Iteration 2 RMS(Cart)= 0.00382025 RMS(Int)= 0.00028173 Iteration 3 RMS(Cart)= 0.00001197 RMS(Int)= 0.00028160 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83868 -0.00200 -0.00644 -0.00023 -0.00667 2.83201 R2 2.58786 -0.01059 -0.01789 -0.00835 -0.02624 2.56162 R3 2.58220 -0.01194 -0.02100 -0.00839 -0.02939 2.55281 R4 2.57914 -0.01219 -0.02186 -0.00792 -0.02978 2.54935 R5 2.61524 0.01446 0.03300 -0.00649 0.02670 2.64194 R6 2.61469 0.01484 0.03318 -0.00596 0.02740 2.64209 R7 2.60151 0.01510 0.03030 -0.00170 0.02861 2.63012 R8 2.06551 -0.00525 -0.01027 -0.00855 -0.01882 2.04668 R9 2.61945 0.01379 0.03236 -0.00672 0.02546 2.64490 R10 2.06763 -0.00486 -0.00829 -0.00950 -0.01779 2.04984 R11 2.61504 0.01356 0.03046 -0.00496 0.02531 2.64035 R12 2.59997 -0.00088 0.00222 -0.00544 -0.00322 2.59675 R13 2.60301 0.01415 0.02884 -0.00206 0.02677 2.62978 R14 2.06588 -0.00505 -0.00859 -0.00986 -0.01845 2.04743 R15 2.06526 -0.00474 -0.00920 -0.00775 -0.01695 2.04831 R16 2.71018 0.00638 0.00943 0.00907 0.01850 2.72867 R17 2.90286 -0.00219 -0.00608 -0.00258 -0.00866 2.89420 R18 2.09149 -0.00413 -0.00862 -0.00664 -0.01526 2.07623 R19 2.87728 -0.00070 0.00472 -0.00977 -0.00504 2.87224 R20 2.90310 -0.00081 -0.00271 -0.00026 -0.00297 2.90013 R21 2.08646 -0.00364 -0.00795 -0.00519 -0.01315 2.07332 R22 2.08534 -0.00491 -0.01128 -0.00645 -0.01772 2.06762 R23 2.75508 0.00251 0.00438 0.00353 0.00791 2.76299 R24 2.08662 -0.00377 -0.00944 -0.00382 -0.01326 2.07336 R25 2.09797 -0.00237 -0.00424 -0.00474 -0.00898 2.08899 R26 2.74976 0.00227 0.00597 0.00038 0.00635 2.75611 R27 1.92539 -0.00028 -0.00157 0.00118 -0.00039 1.92500 R28 2.08407 -0.00477 -0.01132 -0.00573 -0.01705 2.06702 R29 2.08298 -0.00420 -0.01118 -0.00334 -0.01452 2.06846 R30 2.09822 -0.00204 -0.00405 -0.00351 -0.00756 2.09066 R31 2.61488 0.01460 0.03315 -0.00632 0.02684 2.64172 R32 2.61919 0.01534 0.03190 -0.00228 0.02962 2.64881 R33 2.61174 0.01493 0.03331 -0.00592 0.02740 2.63914 R34 2.06805 -0.00404 -0.00744 -0.00710 -0.01454 2.05351 R35 2.60743 0.01492 0.03235 -0.00484 0.02750 2.63493 R36 2.06809 -0.00482 -0.00928 -0.00809 -0.01737 2.05072 R37 2.61298 0.01505 0.03318 -0.00535 0.02783 2.64081 R38 2.06745 -0.00456 -0.00844 -0.00803 -0.01648 2.05097 R39 2.60800 0.01430 0.03236 -0.00642 0.02593 2.63393 R40 2.06861 -0.00492 -0.00984 -0.00779 -0.01763 2.05097 R41 2.06808 -0.00446 -0.00798 -0.00819 -0.01618 2.05191 A1 1.94664 0.00272 0.01257 -0.00026 0.01230 1.95894 A2 1.95604 -0.00121 0.00266 -0.01144 -0.00886 1.94718 A3 1.96952 -0.00268 -0.00108 -0.01481 -0.01593 1.95359 A4 1.85637 -0.00036 -0.00596 0.00856 0.00256 1.85893 A5 1.85949 0.00023 -0.00493 0.00978 0.00488 1.86437 A6 1.86885 0.00144 -0.00430 0.01078 0.00637 1.87523 A7 2.10846 -0.00119 -0.00358 0.00040 -0.00488 2.10357 A8 2.09960 -0.00248 -0.00649 -0.00290 -0.01109 2.08850 A9 2.07159 0.00381 0.01080 0.00969 0.01948 2.09107 A10 2.10154 -0.00136 -0.00441 -0.00136 -0.00546 2.09608 A11 2.10490 -0.00098 -0.00087 -0.00930 -0.01033 2.09458 A12 2.07669 0.00234 0.00528 0.01067 0.01581 2.09250 A13 2.11413 -0.00413 -0.00995 -0.01063 -0.02073 2.09340 A14 2.08114 0.00308 0.00644 0.01202 0.01841 2.09954 A15 2.08791 0.00105 0.00351 -0.00146 0.00202 2.08993 A16 2.06146 0.00685 0.01712 0.01695 0.03372 2.09518 A17 2.11386 -0.00080 -0.00224 -0.00160 -0.00379 2.11007 A18 2.10488 -0.00601 -0.01466 -0.01379 -0.02842 2.07647 A19 2.11048 -0.00362 -0.00922 -0.00903 -0.01836 2.09212 A20 2.08315 0.00039 0.00251 -0.00482 -0.00226 2.08089 A21 2.08955 0.00323 0.00671 0.01384 0.02060 2.11015 A22 2.10569 -0.00150 -0.00409 -0.00343 -0.00725 2.09844 A23 2.09467 0.00033 0.00271 -0.00299 -0.00042 2.09425 A24 2.08283 0.00117 0.00138 0.00643 0.00767 2.09049 A25 2.02804 0.00321 0.01000 0.00414 0.01414 2.04218 A26 1.87445 -0.00513 -0.01564 -0.02413 -0.03965 1.83479 A27 1.89820 0.00104 0.00480 0.00361 0.00892 1.90712 A28 1.93805 0.00172 0.00687 -0.01133 -0.00476 1.93329 A29 1.85163 0.00285 0.00726 0.03448 0.04187 1.89350 A30 1.99208 0.00192 0.00270 0.00366 0.00591 1.99799 A31 1.90566 -0.00236 -0.00587 -0.00432 -0.01061 1.89505 A32 1.98100 0.00018 -0.00183 0.00407 0.00225 1.98325 A33 1.91628 -0.00152 -0.00335 -0.01315 -0.01652 1.89976 A34 1.89074 0.00029 0.00188 -0.00265 -0.00078 1.88996 A35 1.90982 0.00149 0.00524 0.01229 0.01755 1.92737 A36 1.89779 -0.00046 -0.00110 -0.00129 -0.00239 1.89540 A37 1.86445 0.00000 -0.00082 0.00047 -0.00042 1.86403 A38 1.93033 -0.00087 -0.00083 0.00152 0.00003 1.93036 A39 1.92626 0.00069 0.00109 -0.01090 -0.01003 1.91623 A40 1.90286 0.00005 -0.00080 0.01551 0.01387 1.91673 A41 1.89426 -0.00135 -0.00606 -0.02113 -0.02712 1.86714 A42 1.93569 0.00304 0.01238 0.03587 0.04790 1.98359 A43 1.87373 -0.00156 -0.00580 -0.02174 -0.02706 1.84668 A44 1.97018 0.00086 0.00309 -0.00158 0.00149 1.97167 A45 1.90370 -0.00032 -0.00133 -0.00517 -0.00653 1.89717 A46 1.90862 -0.00065 -0.00235 -0.00768 -0.01005 1.89857 A47 1.90942 0.00007 0.00173 0.00108 0.00246 1.91188 A48 1.91797 -0.00164 -0.00682 -0.00930 -0.01602 1.90195 A49 1.97227 0.00491 0.02010 0.01512 0.03504 2.00732 A50 1.88145 -0.00001 -0.00210 -0.00144 -0.00360 1.87786 A51 1.88407 -0.00104 -0.00441 0.00746 0.00251 1.88658 A52 1.89626 -0.00248 -0.00915 -0.01337 -0.02230 1.87396 A53 2.10771 0.00005 0.00279 -0.00359 -0.00081 2.10691 A54 2.10511 -0.00065 -0.00318 0.00084 -0.00234 2.10277 A55 2.07005 0.00060 0.00041 0.00298 0.00335 2.07340 A56 2.10956 -0.00028 0.00028 -0.00203 -0.00178 2.10778 A57 2.09239 -0.00087 -0.00284 -0.00381 -0.00665 2.08573 A58 2.08120 0.00116 0.00257 0.00590 0.00847 2.08967 A59 2.09448 -0.00002 -0.00023 0.00041 0.00014 2.09463 A60 2.09167 -0.00009 0.00015 -0.00111 -0.00096 2.09071 A61 2.09703 0.00011 0.00007 0.00071 0.00078 2.09782 A62 2.08867 -0.00008 -0.00102 0.00107 0.00002 2.08869 A63 2.09842 -0.00008 -0.00002 -0.00083 -0.00083 2.09759 A64 2.09608 0.00016 0.00104 -0.00024 0.00081 2.09689 A65 2.09501 0.00042 0.00178 0.00023 0.00194 2.09695 A66 2.09660 -0.00021 -0.00075 -0.00022 -0.00100 2.09560 A67 2.09147 -0.00020 -0.00100 0.00019 -0.00083 2.09064 A68 2.10839 -0.00062 -0.00117 -0.00231 -0.00352 2.10487 A69 2.09571 -0.00109 -0.00364 -0.00486 -0.00849 2.08722 A70 2.07907 0.00172 0.00481 0.00714 0.01195 2.09103 D1 -1.76515 0.00112 0.00471 0.04608 0.05025 -1.71489 D2 1.46802 -0.00101 -0.00448 -0.04704 -0.05093 1.41709 D3 2.43881 0.00054 0.00207 0.04310 0.04464 2.48345 D4 -0.61121 -0.00158 -0.00712 -0.05001 -0.05654 -0.66775 D5 0.32735 0.00149 0.00651 0.04818 0.05407 0.38142 D6 -2.72266 -0.00064 -0.00268 -0.04494 -0.04711 -2.76978 D7 -3.07882 -0.00162 -0.00734 -0.07234 -0.08031 3.12405 D8 0.05199 -0.00152 -0.00663 -0.07073 -0.07805 -0.02606 D9 -0.02736 0.00015 0.00065 0.01867 0.01943 -0.00792 D10 3.10346 0.00026 0.00136 0.02028 0.02169 3.12515 D11 3.09664 0.00144 0.00618 0.06287 0.06911 -3.11744 D12 -0.04344 0.00122 0.00546 0.05833 0.06408 0.02065 D13 0.04470 -0.00039 -0.00195 -0.02783 -0.03008 0.01462 D14 -3.09537 -0.00061 -0.00267 -0.03238 -0.03511 -3.13048 D15 -0.01993 0.00067 0.00310 0.01545 0.01814 -0.00179 D16 3.11774 -0.00005 -0.00016 -0.00460 -0.00505 3.11269 D17 3.13227 0.00059 0.00244 0.01399 0.01604 -3.13487 D18 -0.01325 -0.00013 -0.00082 -0.00607 -0.00715 -0.02040 D19 0.04918 -0.00102 -0.00473 -0.03933 -0.04428 0.00489 D20 3.10835 -0.00073 -0.00270 -0.01835 -0.02067 3.08767 D21 -3.08847 -0.00030 -0.00145 -0.01923 -0.02126 -3.10973 D22 -0.02930 -0.00001 0.00058 0.00175 0.00235 -0.02695 D23 -0.03170 0.00074 0.00328 0.02996 0.03347 0.00176 D24 3.10483 0.00065 0.00293 0.02790 0.03111 3.13594 D25 -3.09132 0.00020 0.00059 0.00850 0.00917 -3.08215 D26 0.04522 0.00011 0.00024 0.00644 0.00682 0.05204 D27 1.23492 -0.00091 -0.00201 -0.03781 -0.03963 1.19529 D28 -1.99114 0.00000 0.00168 -0.01485 -0.01336 -2.00450 D29 -0.01509 -0.00008 -0.00006 0.00326 0.00356 -0.01153 D30 3.12499 0.00014 0.00066 0.00777 0.00857 3.13356 D31 3.13158 0.00001 0.00031 0.00539 0.00602 3.13760 D32 -0.01152 0.00023 0.00103 0.00989 0.01102 -0.00050 D33 -2.84403 -0.00006 0.00020 0.00326 0.00362 -2.84042 D34 -0.84732 0.00114 0.00313 0.03289 0.03609 -0.81123 D35 1.24999 -0.00005 0.00309 0.02289 0.02574 1.27574 D36 -3.09236 -0.00061 -0.00221 -0.05951 -0.06195 3.12887 D37 -0.94882 0.00031 0.00079 -0.05051 -0.04997 -0.99880 D38 1.08127 -0.00036 -0.00096 -0.05864 -0.05982 1.02146 D39 1.16317 -0.00077 -0.00402 -0.06912 -0.07282 1.09035 D40 -2.97647 0.00016 -0.00102 -0.06011 -0.06084 -3.03732 D41 -0.94638 -0.00051 -0.00277 -0.06825 -0.07068 -1.01706 D42 -0.93593 -0.00093 -0.00324 -0.08961 -0.09293 -1.02886 D43 1.20761 0.00000 -0.00024 -0.08060 -0.08095 1.12666 D44 -3.04548 -0.00067 -0.00199 -0.08874 -0.09079 -3.13627 D45 -2.06300 -0.00208 -0.00880 -0.05865 -0.06752 -2.13053 D46 1.05134 -0.00187 -0.00794 -0.04844 -0.05647 0.99487 D47 2.09848 0.00195 0.00453 -0.02095 -0.01645 2.08203 D48 -1.07036 0.00216 0.00540 -0.01074 -0.00540 -1.07576 D49 0.02988 -0.00124 -0.00233 -0.06402 -0.06620 -0.03633 D50 -3.13897 -0.00103 -0.00146 -0.05381 -0.05515 3.08907 D51 -2.80065 0.00095 0.00464 -0.05188 -0.04722 -2.84787 D52 -0.70425 -0.00084 -0.00277 -0.08438 -0.08712 -0.79137 D53 1.34975 -0.00231 -0.00968 -0.10787 -0.11759 1.23216 D54 1.33544 0.00168 0.00635 -0.04687 -0.04051 1.29493 D55 -2.85134 -0.00012 -0.00107 -0.07937 -0.08041 -2.93176 D56 -0.79734 -0.00159 -0.00798 -0.10286 -0.11088 -0.90822 D57 -0.69508 0.00112 0.00505 -0.05351 -0.04844 -0.74352 D58 1.40133 -0.00068 -0.00236 -0.08600 -0.08835 1.31298 D59 -2.82786 -0.00215 -0.00928 -0.10949 -0.11881 -2.94667 D60 3.10969 0.00000 -0.00016 0.01999 0.01963 3.12931 D61 -1.04812 -0.00049 -0.00203 0.00548 0.00325 -1.04487 D62 0.99422 0.00056 0.00296 0.04609 0.04877 1.04299 D63 3.11960 0.00007 0.00109 0.03157 0.03239 -3.13120 D64 -1.06007 0.00152 0.00641 0.06460 0.07149 -0.98858 D65 1.06531 0.00103 0.00454 0.05009 0.05511 1.12041 D66 3.10303 0.00063 0.00289 -0.01039 -0.00731 3.09572 D67 -1.11771 -0.00031 -0.00271 -0.01702 -0.01961 -1.13733 D68 1.00347 -0.00131 -0.00544 -0.03053 -0.03626 0.96722 D69 0.98043 0.00093 0.00418 0.00274 0.00709 0.98752 D70 3.04287 -0.00001 -0.00143 -0.00389 -0.00522 3.03766 D71 -1.11913 -0.00101 -0.00415 -0.01741 -0.02186 -1.14098 D72 3.11651 0.00049 0.00178 0.01904 0.02082 3.13733 D73 -0.01638 0.00023 0.00061 0.01068 0.01135 -0.00504 D74 0.00163 0.00030 0.00099 0.00906 0.01004 0.01167 D75 -3.13126 0.00004 -0.00018 0.00071 0.00056 -3.13070 D76 -3.13245 0.00002 0.00038 -0.00181 -0.00144 -3.13388 D77 0.00468 -0.00018 -0.00063 -0.00839 -0.00898 -0.00430 D78 -0.01753 0.00022 0.00127 0.00808 0.00935 -0.00818 D79 3.11960 0.00002 0.00025 0.00150 0.00180 3.12140 D80 0.00923 -0.00047 -0.00184 -0.01513 -0.01697 -0.00774 D81 -3.13249 -0.00023 -0.00090 -0.00759 -0.00849 -3.14098 D82 -3.14100 -0.00021 -0.00072 -0.00688 -0.00755 3.13463 D83 0.00046 0.00002 0.00023 0.00066 0.00094 0.00140 D84 -0.00434 0.00011 0.00045 0.00398 0.00447 0.00013 D85 -3.14127 0.00012 0.00048 0.00404 0.00455 -3.13672 D86 3.13739 -0.00013 -0.00050 -0.00358 -0.00406 3.13333 D87 0.00046 -0.00011 -0.00047 -0.00352 -0.00397 -0.00352 D88 -0.01139 0.00040 0.00175 0.01293 0.01470 0.00332 D89 -3.13698 -0.00005 -0.00033 -0.00184 -0.00215 -3.13913 D90 3.12555 0.00039 0.00172 0.01287 0.01461 3.14017 D91 -0.00004 -0.00006 -0.00036 -0.00190 -0.00224 -0.00227 D92 0.02256 -0.00058 -0.00263 -0.01915 -0.02179 0.00077 D93 -3.11461 -0.00037 -0.00161 -0.01261 -0.01418 -3.12879 D94 -3.13499 -0.00013 -0.00056 -0.00443 -0.00499 -3.13998 D95 0.01103 0.00008 0.00046 0.00211 0.00263 0.01365 Item Value Threshold Converged? Maximum Force 0.015340 0.000450 NO RMS Force 0.004253 0.000300 NO Maximum Displacement 0.321850 0.001800 NO RMS Displacement 0.086267 0.001200 NO Predicted change in Energy=-5.437190D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027250 -0.154338 -0.043796 2 6 0 0.019729 -0.160919 1.454090 3 6 0 1.238936 -0.036554 2.126862 4 6 0 1.270055 -0.022758 3.518245 5 6 0 0.078718 -0.131407 4.244780 6 6 0 -1.140378 -0.259517 3.574256 7 6 0 -1.167272 -0.280960 2.183060 8 1 0 -2.113090 -0.387924 1.664539 9 1 0 -2.053993 -0.347983 4.149890 10 8 0 0.091825 -0.183322 5.617879 11 6 0 0.487954 1.017139 6.315710 12 6 0 0.833209 0.558525 7.735607 13 6 0 1.302710 1.696164 8.652450 14 7 0 1.981701 1.160035 9.831141 15 6 0 2.464832 2.200324 10.731987 16 1 0 2.919689 1.738907 11.613263 17 1 0 3.242210 2.778940 10.223068 18 1 0 1.694095 2.914868 11.077466 19 1 0 1.331561 0.562450 10.338966 20 1 0 2.029203 2.324689 8.122395 21 1 0 0.451257 2.358473 8.894084 22 1 0 -0.040302 0.054335 8.167477 23 1 0 1.629759 -0.188769 7.670853 24 1 0 1.396306 1.423999 5.850425 25 6 0 -0.606547 2.069212 6.242409 26 6 0 -0.351224 3.327982 5.690559 27 6 0 -1.357477 4.293703 5.618075 28 6 0 -2.636982 4.004598 6.090820 29 6 0 -2.905080 2.746159 6.636100 30 6 0 -1.897136 1.786347 6.710490 31 1 0 -2.114564 0.806282 7.124264 32 1 0 -3.899326 2.513467 7.003885 33 1 0 -3.422223 4.751485 6.031709 34 1 0 -1.141913 5.265546 5.185988 35 1 0 0.642596 3.556007 5.314820 36 1 0 2.216456 0.046606 4.043749 37 1 0 2.161903 0.041290 1.565536 38 9 0 -0.353625 1.063565 -0.541499 39 9 0 -0.949476 -1.021480 -0.515461 40 9 0 1.160592 -0.492377 -0.586680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498637 0.000000 3 C 2.515721 1.398054 0.000000 4 C 3.793211 2.417259 1.391799 0.000000 5 C 4.289946 2.791470 2.416750 1.399622 0.000000 6 C 3.786874 2.418817 2.793886 2.422680 1.397215 7 C 2.504910 1.398135 2.419242 2.791049 2.413617 8 H 2.706234 2.155166 3.401953 3.874951 3.395213 9 H 4.661779 3.406266 3.877242 3.399123 2.145778 10 O 5.663000 4.164473 3.677581 2.412979 1.374142 11 C 6.486995 5.024182 4.384140 3.085268 2.403202 12 C 7.859241 6.374700 5.654798 4.279586 3.637462 13 C 8.989875 7.543951 6.752013 5.414409 4.926026 14 N 10.162570 8.704552 7.831949 6.462050 6.041241 15 C 11.308068 9.880961 8.975223 7.642491 7.294818 16 H 12.171928 10.734426 9.796376 8.447133 8.115647 17 H 11.167003 9.793984 8.802764 7.529512 7.363268 18 H 11.664713 10.240769 9.435644 8.121039 7.653420 19 H 10.495803 9.010282 8.234442 6.846056 6.260204 20 H 8.778453 7.394763 6.492026 5.223505 4.987253 21 H 9.296713 7.866833 7.221626 5.936357 5.287184 22 H 8.213934 6.717106 6.175252 4.830977 3.928895 23 H 7.890669 6.421924 5.559833 4.171462 3.761249 24 H 6.265740 4.871827 4.002862 2.747382 2.594884 25 C 6.692991 5.319183 4.977729 3.913955 3.050055 26 C 6.716721 5.500701 5.152538 4.309867 3.773924 27 C 7.321977 6.251330 6.138489 5.472206 4.850793 28 C 7.857542 6.775612 6.860511 6.172737 5.281044 29 C 7.830441 6.622601 6.726781 5.900820 4.785587 30 C 7.272077 5.924184 5.845302 4.847101 3.696147 31 H 7.527333 6.135271 6.077034 5.014610 3.739140 32 H 8.472305 7.301476 7.529255 6.730871 5.516597 33 H 8.514969 7.545419 7.739480 7.150411 6.268360 34 H 7.613689 6.687526 6.568025 6.046910 5.612746 35 H 6.552108 5.395252 4.839958 4.053264 3.880717 36 H 4.667185 3.402207 2.153350 1.084731 2.154537 37 H 2.724079 2.154581 1.083059 2.147690 3.398211 38 F 1.355550 2.370892 3.296462 4.505326 4.952105 39 F 1.350891 2.357765 3.569467 4.711109 4.950688 40 F 1.349059 2.361392 2.752676 4.133151 4.964248 6 7 8 9 10 6 C 0.000000 7 C 1.391621 0.000000 8 H 2.147016 1.083917 0.000000 9 H 1.083453 2.158514 2.486374 0.000000 10 O 2.387577 3.659622 4.531270 2.605117 0.000000 11 C 3.434659 4.637201 5.511173 3.607745 1.443951 12 C 4.677721 5.961328 6.814272 4.692020 2.363210 13 C 5.965017 7.201586 8.052454 5.976541 3.769262 14 N 7.135202 8.395572 9.265898 7.130046 4.809139 15 C 8.383405 9.614214 10.482129 8.380791 6.121033 16 H 9.225154 10.474342 11.350303 9.208396 6.901914 17 H 8.523262 9.666863 10.580958 8.643546 6.317254 18 H 8.626072 9.874776 10.677373 8.525589 6.478669 19 H 7.248959 8.571715 9.381605 7.113053 4.937792 20 H 6.116366 7.230668 8.137614 6.292571 4.039326 21 H 6.139034 7.390811 8.147693 6.009040 4.162144 22 H 4.733535 6.098831 6.839609 4.511964 2.564058 23 H 4.945783 6.160174 7.079858 5.098289 2.565146 24 H 3.801307 4.788359 5.755047 4.235127 2.083082 25 C 3.581479 4.723985 5.409629 3.509497 2.439605 26 C 4.239298 5.098328 5.755082 4.334259 3.539892 27 C 4.995611 5.723901 6.174061 4.917921 4.705765 28 C 5.172581 5.983030 6.257849 4.801255 5.020830 29 C 4.639304 5.658002 5.930104 4.059471 4.312780 30 C 3.820236 5.030316 5.498701 3.337161 3.004889 31 H 3.832429 5.147324 5.588803 3.191065 2.848975 32 H 5.202267 6.205908 6.333823 4.442796 5.012282 33 H 6.029596 6.724761 6.870191 5.605164 6.072241 34 H 5.755346 6.307294 6.730937 5.780752 5.603464 35 H 4.557058 5.273127 6.039284 4.885672 3.791804 36 H 3.403303 3.875446 4.959277 4.289953 2.654206 37 H 3.876920 3.401264 4.297627 4.960262 4.556003 38 F 4.394197 3.145313 3.173191 5.185831 6.300086 39 F 4.164471 2.806745 2.551037 4.841389 6.277314 40 F 4.760470 3.624239 3.974405 5.726211 6.303517 11 12 13 14 15 11 C 0.000000 12 C 1.531546 0.000000 13 C 2.566176 1.534685 0.000000 14 N 3.822297 2.464165 1.462112 0.000000 15 C 4.981113 3.786291 2.434990 1.458472 0.000000 16 H 5.873530 4.558828 3.373849 2.095441 1.093822 17 H 5.094832 4.113513 2.720460 2.088862 1.094583 18 H 5.265973 4.178696 2.742102 2.171516 1.106329 19 H 4.135819 2.650632 2.032357 1.018664 2.030123 20 H 2.710949 2.167796 1.097175 2.068450 2.648625 21 H 2.906637 2.174344 1.105447 2.157912 2.730821 22 H 2.152925 1.097151 2.175887 2.842331 4.178239 23 H 2.143442 1.094136 2.150225 2.570988 3.971859 24 H 1.098694 2.149426 2.816767 4.032178 5.057082 25 C 1.519922 2.566070 3.097213 4.517148 5.441220 26 C 2.536736 3.640741 3.764456 5.223691 5.883688 27 C 3.824680 4.820228 4.799087 6.222531 6.718956 28 C 4.329054 5.159745 5.235646 6.588912 7.129119 29 C 3.821628 4.468721 4.782641 6.050182 6.775706 30 C 2.536964 3.164363 3.744110 5.017579 5.947317 31 H 2.733371 3.020677 3.847728 4.922571 5.994155 32 H 4.686236 5.172437 5.517874 6.664205 7.382365 33 H 5.414377 6.212317 6.207114 7.519081 7.953519 34 H 4.688465 5.705936 5.543738 6.941875 7.291248 35 H 2.733412 3.857646 3.877440 5.284981 5.874020 36 H 3.015205 3.975581 4.979568 5.898197 7.030841 37 H 5.130160 6.332672 7.328109 8.342918 9.422156 38 F 6.908815 8.376999 9.363350 10.632719 11.675933 39 F 7.272349 8.588044 9.823875 10.972829 12.187806 40 F 7.097469 8.394762 9.495864 10.579965 11.707430 16 17 18 19 20 16 H 0.000000 17 H 1.765880 0.000000 18 H 1.781023 1.773452 0.000000 19 H 2.351602 2.928624 2.492125 0.000000 20 H 3.649968 2.467905 3.032005 2.916398 0.000000 21 H 3.724373 3.119681 2.573204 2.467451 1.756861 22 H 4.844870 4.735378 4.433827 2.618311 3.072359 23 H 4.574107 4.233332 4.608874 2.787845 2.584747 24 H 5.969101 4.935912 5.443650 4.570936 2.524608 25 C 6.433468 5.582319 5.420873 4.775811 3.247583 26 C 6.949997 5.810150 5.776916 5.664593 3.547796 27 C 7.795088 6.682632 6.404547 6.590901 4.649541 28 C 8.155202 7.289897 6.694205 6.756068 5.359354 29 C 7.727525 7.117344 6.395828 6.035638 5.170480 30 C 6.873225 6.303674 5.765499 5.008816 4.207068 31 H 6.809156 6.495305 5.880462 4.719061 4.524669 32 H 8.267120 7.838057 6.931201 6.503184 6.036071 33 H 8.969349 8.116224 7.416842 7.661523 6.322844 34 H 8.381149 7.125722 6.948247 7.402051 5.227533 35 H 6.939552 5.608272 5.892775 5.888810 3.364713 36 H 7.788193 6.833871 7.613998 6.378000 4.675476 37 H 10.218266 9.144105 9.947518 8.828032 6.944345 38 F 12.605908 11.478172 11.942396 11.021592 9.073663 39 F 13.026746 12.137933 12.525145 11.204041 9.730464 40 F 12.526438 11.484132 12.163316 10.977779 9.194473 21 22 23 24 25 21 H 0.000000 22 H 2.465490 0.000000 23 H 3.061635 1.759216 0.000000 24 H 3.321177 3.050992 2.443252 0.000000 25 C 2.869495 2.843633 3.484250 2.140414 0.000000 26 C 3.441874 4.116863 4.495931 2.589318 1.397938 27 C 4.212940 5.119242 5.764549 3.984030 2.429413 28 C 4.483886 5.163316 6.187561 4.794235 2.809157 29 C 4.063716 4.218766 5.499935 4.568075 2.428272 30 C 3.257355 2.927543 4.154800 3.423122 1.401689 31 H 3.482097 2.440549 3.912651 3.785557 2.155638 32 H 4.745993 4.721582 6.190130 5.528211 3.408753 33 H 5.378061 6.169450 7.253649 5.858604 3.894485 34 H 4.973856 6.104060 6.603505 4.652044 3.408694 35 H 3.779130 4.567899 4.533070 2.323877 2.152055 36 H 5.655653 4.700867 3.681779 2.415355 4.110279 37 H 7.874216 6.959563 6.132781 4.567089 5.800856 38 F 9.557973 8.772855 8.540777 6.636932 6.862704 39 F 10.095824 8.796442 8.623317 7.211627 7.439004 40 F 9.925492 8.853040 8.276421 6.720445 7.504730 26 27 28 29 30 26 C 0.000000 27 C 1.396572 0.000000 28 C 2.417169 1.394347 0.000000 29 C 2.784735 2.413782 1.397454 0.000000 30 C 2.409719 2.787730 2.419091 1.393817 0.000000 31 H 3.394680 3.873485 3.401493 2.150893 1.085823 32 H 3.870050 3.398633 2.156542 1.085327 2.150244 33 H 3.402026 2.154956 1.085329 2.157327 3.402746 34 H 2.152658 1.085195 2.154981 3.399838 3.872893 35 H 1.086671 2.153242 3.399859 3.871388 3.395560 36 H 4.480223 5.769691 6.588783 6.343343 5.201908 37 H 5.842429 6.847783 7.695149 7.661675 6.781709 38 F 6.630697 7.027223 7.605988 7.801216 7.449576 39 F 7.602000 8.126370 8.470660 8.316508 7.810014 40 F 7.502297 8.230808 8.901312 8.898671 8.233527 31 32 33 34 35 31 H 0.000000 32 H 2.472721 0.000000 33 H 4.297473 2.486258 0.000000 34 H 4.958629 4.299072 2.485824 0.000000 35 H 4.293833 4.956701 4.297192 2.474590 0.000000 36 H 5.368837 7.228457 7.608060 6.310364 4.050747 37 H 7.054987 8.510335 8.562425 7.163500 5.358980 38 F 7.869626 8.462094 8.137820 7.147178 6.442142 39 F 7.941255 8.816916 9.072322 8.489420 7.581573 40 F 8.477724 9.604922 9.607463 8.472243 7.175335 36 37 38 39 40 36 H 0.000000 37 H 2.478820 0.000000 38 F 5.353879 3.436935 0.000000 39 F 5.652463 3.891107 2.168670 0.000000 40 F 4.779773 2.432993 2.171600 2.176559 0.000000 Stoichiometry C17H18F3NO Framework group C1[X(C17H18F3NO)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.793477 -0.291124 0.297527 2 6 0 3.350453 -0.472396 -0.064045 3 6 0 2.572393 -1.437758 0.581905 4 6 0 1.227788 -1.584336 0.253794 5 6 0 0.653380 -0.762551 -0.722765 6 6 0 1.430245 0.200298 -1.372082 7 6 0 2.776325 0.338949 -1.047344 8 1 0 3.379389 1.081322 -1.557317 9 1 0 0.973320 0.825742 -2.129651 10 8 0 -0.655038 -0.931887 -1.106994 11 6 0 -1.671505 -0.603749 -0.135339 12 6 0 -2.945652 -1.284074 -0.644595 13 6 0 -4.162340 -1.072296 0.266491 14 7 0 -5.211165 -2.043200 -0.041862 15 6 0 -6.388167 -1.898454 0.807171 16 1 0 -7.152282 -2.617936 0.499080 17 1 0 -6.112296 -2.130975 1.840583 18 1 0 -6.844715 -0.890720 0.805952 19 1 0 -5.491305 -1.923678 -1.013928 20 1 0 -3.875050 -1.232567 1.313186 21 1 0 -4.498847 -0.021157 0.204167 22 1 0 -3.159059 -0.923347 -1.658535 23 1 0 -2.752698 -2.358050 -0.725081 24 1 0 -1.403375 -1.046852 0.833626 25 6 0 -1.787115 0.902036 0.036161 26 6 0 -1.605249 1.494023 1.289440 27 6 0 -1.706240 2.877970 1.447256 28 6 0 -1.982308 3.687237 0.345859 29 6 0 -2.156909 3.106287 -0.913065 30 6 0 -2.059430 1.724304 -1.065860 31 1 0 -2.184237 1.279793 -2.048633 32 1 0 -2.369751 3.730332 -1.775156 33 1 0 -2.056913 4.763475 0.464537 34 1 0 -1.561519 3.320817 2.427352 35 1 0 -1.383504 0.868298 2.149760 36 1 0 0.627769 -2.350078 0.733644 37 1 0 3.017572 -2.078312 1.333253 38 9 0 4.980871 0.737378 1.160421 39 9 0 5.547883 -0.021877 -0.790261 40 9 0 5.308032 -1.391591 0.884184 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4821856 0.1204126 0.1061639 Standard basis: 6-31G(d) (6D, 7F) There are 366 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 688 primitive gaussians, 366 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1755.8644783543 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 4.11D-04 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-13362/379055/Gau-16304.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000179 0.001668 -0.000932 Ang= 0.22 deg. ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Petite list 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1088.13758873 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0087 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000364185 0.000993425 0.000192322 2 6 0.000463464 -0.001072759 0.002171390 3 6 -0.001329055 0.001115174 0.000405601 4 6 -0.000576307 -0.000012009 -0.000208085 5 6 0.001150731 0.000178577 -0.000026780 6 6 0.000031815 -0.000506640 -0.000963161 7 6 0.000567344 0.000657407 0.000523698 8 1 -0.000726454 -0.000307003 -0.000836194 9 1 -0.000384008 0.000021739 0.000870774 10 8 -0.001631103 -0.001913384 -0.001496922 11 6 0.000097715 0.001986997 0.002995999 12 6 0.001285173 0.002048435 0.001142980 13 6 0.000059247 -0.001459871 -0.000861829 14 7 -0.002139192 0.000734363 0.000508117 15 6 0.000002601 0.000310284 0.000121679 16 1 0.000265494 -0.000599098 0.000576615 17 1 0.001078657 0.000945245 -0.000389886 18 1 -0.000669446 -0.000357973 -0.000484548 19 1 -0.000282705 -0.000920186 0.000214514 20 1 0.001223651 0.000395300 -0.001407242 21 1 0.000023113 0.000151224 0.001095875 22 1 -0.000482144 0.000017608 0.000422768 23 1 0.000732761 -0.000472830 -0.000657291 24 1 -0.000014646 -0.000292574 -0.000715104 25 6 0.000281497 -0.000815397 -0.000370804 26 6 -0.000156749 0.000153526 0.000745396 27 6 -0.000306293 -0.000531924 0.000259536 28 6 0.000640689 -0.000331814 -0.000078233 29 6 0.001126480 -0.000149594 -0.000032518 30 6 -0.000862410 0.000617868 -0.000108589 31 1 -0.000003772 -0.000755402 0.000157292 32 1 -0.001059750 -0.000215181 0.000259760 33 1 -0.000676636 0.000659894 -0.000024446 34 1 0.000181761 0.000976936 -0.000388278 35 1 0.000676420 0.000116916 -0.000457926 36 1 0.000520417 0.000060662 0.000562009 37 1 0.000850576 -0.000351633 -0.000902824 38 9 -0.000075996 0.000485782 0.000103081 39 9 -0.001749120 -0.001152017 -0.001241383 40 9 0.002230365 -0.000410072 -0.001677364 ------------------------------------------------------------------- Cartesian Forces: Max 0.002995999 RMS 0.000871930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003317698 RMS 0.000604120 Search for a local minimum. Step number 3 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -5.83D-03 DEPred=-5.44D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.79D-01 DXNew= 8.4853D-01 1.4373D+00 Trust test= 1.07D+00 RLast= 4.79D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00241 0.00537 0.00636 0.00988 Eigenvalues --- 0.01056 0.01384 0.01872 0.01901 0.02042 Eigenvalues --- 0.02664 0.02789 0.02799 0.02809 0.02811 Eigenvalues --- 0.02819 0.02830 0.02831 0.02835 0.02838 Eigenvalues --- 0.02842 0.02847 0.02849 0.02851 0.02854 Eigenvalues --- 0.02857 0.03021 0.03347 0.04314 0.04672 Eigenvalues --- 0.04734 0.05482 0.05507 0.07003 0.07708 Eigenvalues --- 0.08106 0.08414 0.09196 0.10654 0.10757 Eigenvalues --- 0.11107 0.12277 0.12788 0.15822 0.15995 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16143 Eigenvalues --- 0.17672 0.19962 0.21833 0.21928 0.21996 Eigenvalues --- 0.22000 0.22002 0.22928 0.23460 0.23470 Eigenvalues --- 0.23723 0.24845 0.24979 0.24997 0.24999 Eigenvalues --- 0.25000 0.25081 0.25236 0.28227 0.28550 Eigenvalues --- 0.30682 0.31316 0.31844 0.31892 0.31947 Eigenvalues --- 0.32028 0.32043 0.32059 0.32177 0.32308 Eigenvalues --- 0.33013 0.33101 0.33156 0.33238 0.33250 Eigenvalues --- 0.33259 0.33297 0.33324 0.33626 0.37890 Eigenvalues --- 0.38486 0.41278 0.44214 0.47017 0.47125 Eigenvalues --- 0.47815 0.50191 0.50288 0.50317 0.50413 Eigenvalues --- 0.50446 0.55530 0.55719 0.56121 0.56292 Eigenvalues --- 0.56391 0.56579 0.56705 0.57877 RFO step: Lambda=-8.27779394D-04 EMin= 2.32417096D-03 Quartic linear search produced a step of 0.00254. Iteration 1 RMS(Cart)= 0.06330981 RMS(Int)= 0.00238667 Iteration 2 RMS(Cart)= 0.00454057 RMS(Int)= 0.00001406 Iteration 3 RMS(Cart)= 0.00001711 RMS(Int)= 0.00001269 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83201 0.00262 -0.00002 0.00804 0.00802 2.84004 R2 2.56162 0.00042 -0.00007 0.00001 -0.00006 2.56156 R3 2.55281 0.00236 -0.00007 0.00400 0.00392 2.55673 R4 2.54935 0.00274 -0.00008 0.00477 0.00469 2.55405 R5 2.64194 -0.00015 0.00007 0.00065 0.00073 2.64266 R6 2.64209 0.00018 0.00007 0.00127 0.00135 2.64344 R7 2.63012 0.00075 0.00007 0.00229 0.00237 2.63249 R8 2.04668 0.00117 -0.00005 0.00288 0.00283 2.04951 R9 2.64490 0.00010 0.00006 0.00111 0.00117 2.64607 R10 2.04984 0.00073 -0.00005 0.00160 0.00156 2.05140 R11 2.64035 0.00067 0.00006 0.00214 0.00220 2.64255 R12 2.59675 0.00102 -0.00001 0.00193 0.00192 2.59867 R13 2.62978 0.00052 0.00007 0.00186 0.00193 2.63171 R14 2.04743 0.00078 -0.00005 0.00173 0.00168 2.04911 R15 2.04831 0.00106 -0.00004 0.00261 0.00256 2.05087 R16 2.72867 0.00332 0.00005 0.00843 0.00848 2.73715 R17 2.89420 0.00029 -0.00002 0.00070 0.00068 2.89488 R18 2.07623 0.00018 -0.00004 0.00005 0.00002 2.07625 R19 2.87224 -0.00007 -0.00001 -0.00034 -0.00036 2.87188 R20 2.90013 -0.00112 -0.00001 -0.00399 -0.00399 2.89614 R21 2.07332 0.00054 -0.00003 0.00123 0.00120 2.07451 R22 2.06762 0.00089 -0.00004 0.00218 0.00213 2.06975 R23 2.76299 -0.00041 0.00002 -0.00080 -0.00078 2.76221 R24 2.07336 0.00171 -0.00003 0.00484 0.00481 2.07817 R25 2.08899 0.00031 -0.00002 0.00067 0.00065 2.08964 R26 2.75611 0.00032 0.00002 0.00105 0.00107 2.75718 R27 1.92500 0.00083 0.00000 0.00184 0.00184 1.92684 R28 2.06702 0.00083 -0.00004 0.00199 0.00195 2.06897 R29 2.06846 0.00144 -0.00004 0.00395 0.00392 2.07238 R30 2.09066 0.00008 -0.00002 0.00001 -0.00001 2.09065 R31 2.64172 0.00050 0.00007 0.00187 0.00194 2.64366 R32 2.64881 0.00070 0.00008 0.00231 0.00239 2.65120 R33 2.63914 0.00040 0.00007 0.00170 0.00177 2.64091 R34 2.05351 0.00080 -0.00004 0.00191 0.00187 2.05538 R35 2.63493 0.00016 0.00007 0.00124 0.00130 2.63624 R36 2.05072 0.00107 -0.00004 0.00262 0.00257 2.05330 R37 2.64081 0.00049 0.00007 0.00182 0.00189 2.64270 R38 2.05097 0.00095 -0.00004 0.00228 0.00223 2.05321 R39 2.63393 -0.00005 0.00007 0.00083 0.00089 2.63482 R40 2.05097 0.00110 -0.00004 0.00273 0.00269 2.05366 R41 2.05191 0.00074 -0.00004 0.00168 0.00164 2.05355 A1 1.95894 -0.00102 0.00003 -0.00493 -0.00490 1.95404 A2 1.94718 0.00079 -0.00002 0.00346 0.00342 1.95060 A3 1.95359 0.00117 -0.00004 0.00493 0.00488 1.95847 A4 1.85893 -0.00024 0.00001 -0.00241 -0.00240 1.85653 A5 1.86437 -0.00034 0.00001 -0.00227 -0.00225 1.86212 A6 1.87523 -0.00044 0.00002 0.00087 0.00087 1.87609 A7 2.10357 0.00023 -0.00001 0.00071 0.00061 2.10418 A8 2.08850 -0.00015 -0.00003 -0.00099 -0.00110 2.08740 A9 2.09107 -0.00008 0.00005 0.00010 0.00010 2.09117 A10 2.09608 0.00021 -0.00001 0.00061 0.00061 2.09668 A11 2.09458 -0.00047 -0.00003 -0.00298 -0.00302 2.09155 A12 2.09250 0.00025 0.00004 0.00231 0.00234 2.09484 A13 2.09340 0.00003 -0.00005 -0.00055 -0.00060 2.09280 A14 2.09954 0.00023 0.00005 0.00204 0.00208 2.10163 A15 2.08993 -0.00026 0.00001 -0.00148 -0.00148 2.08844 A16 2.09518 -0.00030 0.00009 0.00000 0.00007 2.09525 A17 2.11007 0.00051 -0.00001 0.00174 0.00173 2.11180 A18 2.07647 -0.00022 -0.00007 -0.00200 -0.00208 2.07439 A19 2.09212 0.00014 -0.00005 0.00016 0.00011 2.09223 A20 2.08089 -0.00062 -0.00001 -0.00381 -0.00382 2.07707 A21 2.11015 0.00048 0.00005 0.00366 0.00371 2.11386 A22 2.09844 0.00000 -0.00002 -0.00025 -0.00025 2.09818 A23 2.09425 -0.00039 0.00000 -0.00237 -0.00238 2.09187 A24 2.09049 0.00039 0.00002 0.00263 0.00264 2.09313 A25 2.04218 0.00112 0.00004 0.00494 0.00498 2.04716 A26 1.83479 0.00081 -0.00010 0.00452 0.00442 1.83921 A27 1.90712 -0.00062 0.00002 -0.00727 -0.00725 1.89987 A28 1.93329 0.00005 -0.00001 0.00197 0.00195 1.93524 A29 1.89350 0.00004 0.00011 0.00106 0.00117 1.89467 A30 1.99799 -0.00057 0.00001 -0.00058 -0.00057 1.99741 A31 1.89505 0.00026 -0.00003 -0.00008 -0.00010 1.89494 A32 1.98325 0.00060 0.00001 0.00224 0.00224 1.98548 A33 1.89976 -0.00036 -0.00004 -0.00532 -0.00537 1.89439 A34 1.88996 -0.00023 0.00000 0.00063 0.00062 1.89058 A35 1.92737 -0.00029 0.00004 -0.00316 -0.00312 1.92425 A36 1.89540 0.00001 -0.00001 0.00299 0.00298 1.89838 A37 1.86403 0.00026 0.00000 0.00282 0.00283 1.86685 A38 1.93036 0.00003 0.00000 -0.00111 -0.00114 1.92922 A39 1.91623 -0.00055 -0.00003 -0.00032 -0.00037 1.91586 A40 1.91673 0.00066 0.00004 0.00161 0.00159 1.91833 A41 1.86714 0.00089 -0.00007 0.01022 0.01017 1.87730 A42 1.98359 -0.00127 0.00012 -0.01389 -0.01377 1.96982 A43 1.84668 0.00026 -0.00007 0.00423 0.00419 1.85087 A44 1.97167 -0.00035 0.00000 -0.00101 -0.00100 1.97067 A45 1.89717 0.00015 -0.00002 0.00143 0.00142 1.89858 A46 1.89857 0.00016 -0.00003 0.00140 0.00138 1.89994 A47 1.91188 -0.00022 0.00001 -0.00142 -0.00143 1.91045 A48 1.90195 0.00085 -0.00004 0.00551 0.00547 1.90742 A49 2.00732 -0.00141 0.00009 -0.00818 -0.00809 1.99922 A50 1.87786 -0.00001 -0.00001 0.00135 0.00134 1.87920 A51 1.88658 0.00061 0.00001 0.00230 0.00229 1.88887 A52 1.87396 0.00026 -0.00006 0.00100 0.00095 1.87491 A53 2.10691 -0.00021 0.00000 -0.00085 -0.00086 2.10604 A54 2.10277 0.00025 -0.00001 0.00088 0.00087 2.10364 A55 2.07340 -0.00004 0.00001 0.00008 0.00008 2.07348 A56 2.10778 0.00001 0.00000 0.00012 0.00012 2.10790 A57 2.08573 0.00001 -0.00002 -0.00021 -0.00023 2.08551 A58 2.08967 -0.00002 0.00002 0.00009 0.00011 2.08978 A59 2.09463 -0.00008 0.00000 -0.00039 -0.00039 2.09423 A60 2.09071 0.00008 0.00000 0.00042 0.00042 2.09113 A61 2.09782 0.00000 0.00000 -0.00003 -0.00002 2.09779 A62 2.08869 0.00010 0.00000 0.00032 0.00032 2.08901 A63 2.09759 -0.00005 0.00000 -0.00020 -0.00020 2.09739 A64 2.09689 -0.00005 0.00000 -0.00012 -0.00012 2.09677 A65 2.09695 0.00008 0.00000 0.00032 0.00032 2.09727 A66 2.09560 -0.00011 0.00000 -0.00057 -0.00058 2.09502 A67 2.09064 0.00003 0.00000 0.00026 0.00026 2.09089 A68 2.10487 -0.00007 -0.00001 -0.00044 -0.00044 2.10443 A69 2.08722 -0.00015 -0.00002 -0.00129 -0.00131 2.08591 A70 2.09103 0.00022 0.00003 0.00171 0.00174 2.09277 D1 -1.71489 0.00021 0.00013 0.01999 0.02012 -1.69478 D2 1.41709 -0.00017 -0.00013 -0.00188 -0.00200 1.41509 D3 2.48345 0.00068 0.00011 0.02405 0.02417 2.50762 D4 -0.66775 0.00030 -0.00014 0.00218 0.00205 -0.66570 D5 0.38142 -0.00012 0.00014 0.01709 0.01721 0.39863 D6 -2.76978 -0.00049 -0.00012 -0.00478 -0.00491 -2.77469 D7 3.12405 -0.00024 -0.00020 -0.01412 -0.01433 3.10972 D8 -0.02606 -0.00046 -0.00020 -0.02174 -0.02194 -0.04800 D9 -0.00792 0.00013 0.00005 0.00779 0.00784 -0.00008 D10 3.12515 -0.00008 0.00006 0.00017 0.00024 3.12539 D11 -3.11744 0.00027 0.00018 0.01451 0.01468 -3.10276 D12 0.02065 0.00035 0.00016 0.01757 0.01773 0.03838 D13 0.01462 -0.00010 -0.00008 -0.00720 -0.00727 0.00735 D14 -3.13048 -0.00002 -0.00009 -0.00413 -0.00423 -3.13470 D15 -0.00179 -0.00013 0.00005 -0.00478 -0.00474 -0.00653 D16 3.11269 -0.00012 -0.00001 -0.00465 -0.00467 3.10802 D17 -3.13487 0.00009 0.00004 0.00286 0.00290 -3.13197 D18 -0.02040 0.00010 -0.00002 0.00299 0.00297 -0.01742 D19 0.00489 0.00009 -0.00011 0.00115 0.00104 0.00593 D20 3.08767 -0.00011 -0.00005 -0.00413 -0.00419 3.08348 D21 -3.10973 0.00007 -0.00005 0.00096 0.00091 -3.10882 D22 -0.02695 -0.00012 0.00001 -0.00432 -0.00431 -0.03127 D23 0.00176 -0.00006 0.00008 -0.00054 -0.00046 0.00130 D24 3.13594 -0.00003 0.00008 0.00052 0.00060 3.13654 D25 -3.08215 0.00011 0.00002 0.00451 0.00453 -3.07762 D26 0.05204 0.00013 0.00002 0.00558 0.00559 0.05762 D27 1.19529 -0.00054 -0.00010 -0.02799 -0.02808 1.16720 D28 -2.00450 -0.00074 -0.00003 -0.03315 -0.03318 -2.03768 D29 -0.01153 0.00006 0.00001 0.00358 0.00359 -0.00794 D30 3.13356 -0.00002 0.00002 0.00053 0.00055 3.13411 D31 3.13760 0.00004 0.00002 0.00253 0.00254 3.14014 D32 -0.00050 -0.00004 0.00003 -0.00052 -0.00050 -0.00100 D33 -2.84042 0.00013 0.00001 0.01783 0.01785 -2.82257 D34 -0.81123 0.00031 0.00009 0.01798 0.01806 -0.79316 D35 1.27574 0.00027 0.00007 0.01448 0.01455 1.29029 D36 3.12887 -0.00014 -0.00016 -0.03635 -0.03651 3.09236 D37 -0.99880 -0.00037 -0.00013 -0.04288 -0.04301 -1.04181 D38 1.02146 -0.00038 -0.00015 -0.04203 -0.04218 0.97927 D39 1.09035 0.00014 -0.00018 -0.03076 -0.03094 1.05941 D40 -3.03732 -0.00009 -0.00015 -0.03729 -0.03744 -3.07476 D41 -1.01706 -0.00010 -0.00018 -0.03644 -0.03662 -1.05368 D42 -1.02886 0.00015 -0.00024 -0.03105 -0.03129 -1.06015 D43 1.12666 -0.00008 -0.00021 -0.03759 -0.03779 1.08887 D44 -3.13627 -0.00009 -0.00023 -0.03674 -0.03697 3.10995 D45 -2.13053 0.00009 -0.00017 -0.04139 -0.04156 -2.17209 D46 0.99487 0.00025 -0.00014 -0.03307 -0.03322 0.96165 D47 2.08203 -0.00061 -0.00004 -0.04827 -0.04832 2.03371 D48 -1.07576 -0.00045 -0.00001 -0.03995 -0.03997 -1.11573 D49 -0.03633 -0.00048 -0.00017 -0.04919 -0.04936 -0.08569 D50 3.08907 -0.00032 -0.00014 -0.04087 -0.04101 3.04805 D51 -2.84787 -0.00110 -0.00012 -0.11940 -0.11953 -2.96740 D52 -0.79137 -0.00033 -0.00022 -0.10773 -0.10795 -0.89932 D53 1.23216 0.00004 -0.00030 -0.10187 -0.10217 1.12999 D54 1.29493 -0.00084 -0.00010 -0.11165 -0.11176 1.18317 D55 -2.93176 -0.00007 -0.00020 -0.09998 -0.10018 -3.03194 D56 -0.90822 0.00030 -0.00028 -0.09412 -0.09440 -1.00262 D57 -0.74352 -0.00099 -0.00012 -0.11503 -0.11516 -0.85867 D58 1.31298 -0.00022 -0.00022 -0.10336 -0.10358 1.20940 D59 -2.94667 0.00015 -0.00030 -0.09750 -0.09780 -3.04447 D60 3.12931 0.00015 0.00005 0.02400 0.02404 -3.12983 D61 -1.04487 0.00023 0.00001 0.02612 0.02612 -1.01876 D62 1.04299 0.00026 0.00012 0.01884 0.01894 1.06193 D63 -3.13120 0.00034 0.00008 0.02096 0.02102 -3.11018 D64 -0.98858 0.00009 0.00018 0.01486 0.01508 -0.97351 D65 1.12041 0.00016 0.00014 0.01698 0.01716 1.13757 D66 3.09572 -0.00023 -0.00002 -0.00456 -0.00457 3.09115 D67 -1.13733 0.00012 -0.00005 -0.00056 -0.00060 -1.13793 D68 0.96722 0.00013 -0.00009 -0.00068 -0.00079 0.96643 D69 0.98752 -0.00030 0.00002 -0.00670 -0.00668 0.98084 D70 3.03766 0.00005 -0.00001 -0.00269 -0.00270 3.03496 D71 -1.14098 0.00006 -0.00006 -0.00282 -0.00289 -1.14387 D72 3.13733 0.00015 0.00005 0.00730 0.00735 -3.13850 D73 -0.00504 0.00021 0.00003 0.00884 0.00887 0.00383 D74 0.01167 0.00000 0.00003 -0.00089 -0.00086 0.01081 D75 -3.13070 0.00005 0.00000 0.00065 0.00066 -3.13004 D76 -3.13388 -0.00015 0.00000 -0.00672 -0.00673 -3.14061 D77 -0.00430 -0.00018 -0.00002 -0.00793 -0.00795 -0.01225 D78 -0.00818 0.00000 0.00002 0.00143 0.00146 -0.00672 D79 3.12140 -0.00002 0.00000 0.00023 0.00023 3.12163 D80 -0.00774 0.00001 -0.00004 0.00023 0.00019 -0.00755 D81 -3.14098 0.00000 -0.00002 -0.00004 -0.00007 -3.14104 D82 3.13463 -0.00004 -0.00002 -0.00132 -0.00134 3.13330 D83 0.00140 -0.00005 0.00000 -0.00159 -0.00159 -0.00019 D84 0.00013 -0.00001 0.00001 -0.00009 -0.00008 0.00005 D85 -3.13672 -0.00001 0.00001 -0.00010 -0.00009 -3.13680 D86 3.13333 0.00000 -0.00001 0.00018 0.00017 3.13351 D87 -0.00352 0.00001 -0.00001 0.00018 0.00017 -0.00335 D88 0.00332 0.00001 0.00004 0.00064 0.00067 0.00399 D89 -3.13913 0.00006 -0.00001 0.00161 0.00161 -3.13752 D90 3.14017 0.00000 0.00004 0.00064 0.00068 3.14084 D91 -0.00227 0.00005 -0.00001 0.00161 0.00161 -0.00067 D92 0.00077 0.00000 -0.00006 -0.00132 -0.00137 -0.00061 D93 -3.12879 0.00002 -0.00004 -0.00009 -0.00013 -3.12891 D94 -3.13998 -0.00005 -0.00001 -0.00229 -0.00230 3.14090 D95 0.01365 -0.00003 0.00001 -0.00106 -0.00105 0.01260 Item Value Threshold Converged? Maximum Force 0.003318 0.000450 NO RMS Force 0.000604 0.000300 NO Maximum Displacement 0.306778 0.001800 NO RMS Displacement 0.063496 0.001200 NO Predicted change in Energy=-4.689529D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035283 -0.185678 -0.062427 2 6 0 0.016509 -0.194800 1.439535 3 6 0 1.231860 -0.024933 2.110127 4 6 0 1.264289 0.003142 3.502518 5 6 0 0.076289 -0.131199 4.231411 6 6 0 -1.140149 -0.300444 3.562760 7 6 0 -1.167477 -0.336667 2.170857 8 1 0 -2.110174 -0.474957 1.651227 9 1 0 -2.049238 -0.407548 4.144040 10 8 0 0.089745 -0.174774 5.605811 11 6 0 0.489913 1.029184 6.304610 12 6 0 0.858702 0.573845 7.720023 13 6 0 1.381263 1.702644 8.615298 14 7 0 1.929749 1.160192 9.856859 15 6 0 2.429078 2.194367 10.756826 16 1 0 2.777828 1.732028 11.685975 17 1 0 3.286640 2.695701 10.292169 18 1 0 1.689092 2.975093 11.015368 19 1 0 1.200354 0.631619 10.334622 20 1 0 2.191543 2.240089 8.101504 21 1 0 0.582028 2.447108 8.787845 22 1 0 -0.022342 0.103982 8.176228 23 1 0 1.629680 -0.200254 7.642759 24 1 0 1.389331 1.436927 5.823009 25 6 0 -0.607698 2.078753 6.247627 26 6 0 -0.347254 3.356850 5.741920 27 6 0 -1.353980 4.324851 5.691890 28 6 0 -2.638718 4.018663 6.141139 29 6 0 -2.911900 2.741198 6.640267 30 6 0 -1.903886 1.779351 6.693197 31 1 0 -2.123683 0.784375 7.070833 32 1 0 -3.911690 2.495454 6.988192 33 1 0 -3.424744 4.767618 6.099459 34 1 0 -1.134564 5.312455 5.295531 35 1 0 0.650979 3.597638 5.383372 36 1 0 2.208684 0.103521 4.028321 37 1 0 2.151951 0.069973 1.543837 38 9 0 -0.386588 1.029302 -0.550118 39 9 0 -0.946289 -1.065546 -0.538260 40 9 0 1.157588 -0.496339 -0.616699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502883 0.000000 3 C 2.520215 1.398437 0.000000 4 C 3.799128 2.419098 1.393051 0.000000 5 C 4.295633 2.793240 2.417950 1.400242 0.000000 6 C 3.791554 2.420145 2.795080 2.424276 1.398377 7 C 2.508430 1.398850 2.420265 2.793255 2.415585 8 H 2.706560 2.155478 3.403279 3.878512 3.399433 9 H 4.669005 3.409827 3.879278 3.399952 2.145196 10 O 5.669628 4.166968 3.680582 2.415585 1.375156 11 C 6.503144 5.038968 4.388090 3.082878 2.411582 12 C 7.870363 6.383153 5.654088 4.275225 3.644128 13 C 8.993068 7.546815 6.732316 5.389110 4.927921 14 N 10.201223 8.737725 7.867873 6.493016 6.062068 15 C 11.348741 9.916679 9.006887 7.667019 7.316072 16 H 12.231768 10.785503 9.857677 8.499931 8.144965 17 H 11.249675 9.870050 8.863960 7.578862 7.418255 18 H 11.648240 10.224594 9.408110 8.090480 7.633627 19 H 10.502067 9.011494 8.250719 6.861247 6.252567 20 H 8.803003 7.418981 6.476720 5.197538 5.007487 21 H 9.254186 7.829249 7.150187 5.862860 5.259708 22 H 8.243755 6.743427 6.195742 4.848623 3.953051 23 H 7.883033 6.409550 5.549686 4.161307 3.749011 24 H 6.269030 4.874630 3.993410 2.730577 2.591579 25 C 6.728454 5.355038 4.992832 3.917668 3.068690 26 C 6.807148 5.590801 5.207684 4.342735 3.824593 27 C 7.429401 6.355156 6.199695 5.506891 4.902556 28 C 7.933385 6.848985 6.897906 6.190331 5.314103 29 C 7.859239 6.651562 6.733824 5.897709 4.794009 30 C 7.279525 5.931792 5.838911 4.834531 3.692112 31 H 7.495720 6.103337 6.043447 4.982123 3.706814 32 H 8.480933 7.311348 7.523561 6.719546 5.513903 33 H 8.601885 7.627759 7.782498 7.171566 6.304383 34 H 7.755360 6.820816 6.650900 6.095752 5.677314 35 H 6.666420 5.508084 4.916764 4.102945 3.944808 36 H 4.674746 3.405355 2.156421 1.085554 2.154867 37 H 2.725699 2.154320 1.084555 2.151475 3.401750 38 F 1.355519 2.370576 3.287505 4.494692 4.942068 39 F 1.352966 2.365767 3.583457 4.728280 4.966732 40 F 1.351543 2.370882 2.768270 4.150760 4.980633 6 7 8 9 10 6 C 0.000000 7 C 1.392642 0.000000 8 H 2.150665 1.085274 0.000000 9 H 1.084344 2.162400 2.494469 0.000000 10 O 2.387989 3.661383 4.535250 2.601193 0.000000 11 C 3.455829 4.658368 5.538670 3.630364 1.448436 12 C 4.694958 5.977263 6.836995 4.712420 2.370995 13 C 5.991496 7.223965 8.088904 6.017757 3.774881 14 N 7.153559 8.420689 9.291237 7.136276 4.820701 15 C 8.409402 9.646771 10.518652 8.399655 6.133373 16 H 9.244897 10.506302 11.378028 9.206472 6.915929 17 H 8.594085 9.746287 10.669797 8.712132 6.357808 18 H 8.618301 9.866768 10.678221 8.522471 6.460873 19 H 7.225290 8.555188 9.358710 7.068452 4.923959 20 H 6.176947 7.286648 8.214762 6.376184 4.059261 21 H 6.149508 7.388822 8.168092 6.052896 4.152342 22 H 4.764151 6.129435 6.875307 4.541862 2.587916 23 H 4.932381 6.146902 7.068269 5.081185 2.553665 24 H 3.811227 4.798032 5.771101 4.247915 2.081749 25 C 3.626651 4.771546 5.468616 3.561574 2.444737 26 C 4.330499 5.202626 5.875747 4.429521 3.561160 27 C 5.096300 5.844844 6.319568 5.027407 4.726349 28 C 5.248661 6.074256 6.374268 4.891548 5.031501 29 C 4.675654 5.700165 5.989736 4.109737 4.310784 30 C 3.835164 5.046919 5.526837 3.361824 2.995927 31 H 3.801414 5.116720 5.564012 3.161066 2.822325 32 H 5.218436 6.225619 6.368045 4.470498 5.005255 33 H 6.110603 6.825166 6.999961 5.700703 6.084616 34 H 5.874280 6.455792 6.908466 5.906013 5.630709 35 H 4.660237 5.394977 6.175670 4.986845 3.820413 36 H 3.405087 3.878453 4.963643 4.290045 2.656281 37 H 3.879585 3.402516 4.298162 4.963776 4.562043 38 F 4.387692 3.143146 3.174817 5.183055 6.290640 39 F 4.176281 2.814161 2.548975 4.855243 6.294160 40 F 4.773451 3.633440 3.977714 5.740753 6.321655 11 12 13 14 15 11 C 0.000000 12 C 1.531905 0.000000 13 C 2.566580 1.532571 0.000000 14 N 3.835201 2.461099 1.461700 0.000000 15 C 4.994020 3.783430 2.434307 1.459037 0.000000 16 H 5.889621 4.555569 3.373472 2.095686 1.094852 17 H 5.147776 4.124693 2.725531 2.094860 1.096656 18 H 5.236013 4.161110 2.733902 2.166547 1.106325 19 H 4.111421 2.637459 2.033691 1.019639 2.032290 20 H 2.755116 2.167570 1.099720 2.077496 2.666318 21 H 2.861023 2.173915 1.105792 2.148324 2.711523 22 H 2.149734 1.097785 2.172236 2.784018 4.127791 23 H 2.145048 1.095265 2.151410 2.615931 4.008823 24 H 1.098702 2.150614 2.804915 4.079287 5.098758 25 C 1.519735 2.565742 3.115011 4.506545 5.437670 26 C 2.536828 3.621096 3.739046 5.190643 5.848817 27 C 3.825806 4.804096 4.785795 6.176157 6.671137 28 C 4.330363 5.156704 5.257914 6.545863 7.093319 29 C 3.823086 4.481153 4.838449 6.023919 6.765436 30 C 2.538508 3.184260 3.806910 5.008879 5.954821 31 H 2.734577 3.059476 3.938685 4.932898 6.025135 32 H 4.689493 5.194690 5.593870 6.643387 7.382316 33 H 5.416873 6.209820 6.230667 7.470085 7.910747 34 H 4.690797 5.683810 5.511894 6.887454 7.228261 35 H 2.733419 3.827063 3.817022 5.252474 5.831365 36 H 2.998753 3.958828 4.927695 5.930111 7.049325 37 H 5.132974 6.330218 7.298297 8.387151 9.458807 38 F 6.910539 8.375764 9.358607 10.662444 11.710352 39 F 7.299002 8.610740 9.842154 11.012901 12.231071 40 F 7.118815 8.410443 9.492909 10.631827 11.756430 16 17 18 19 20 16 H 0.000000 17 H 1.769251 0.000000 18 H 1.783331 1.775735 0.000000 19 H 2.350634 2.935103 2.488805 0.000000 20 H 3.667464 2.491152 3.046850 2.925141 0.000000 21 H 3.705676 3.104789 2.542876 2.463909 1.761947 22 H 4.775962 4.705696 4.385545 2.536149 3.077308 23 H 4.625966 4.260452 4.632586 2.849993 2.545862 24 H 6.032361 5.015744 5.423689 4.586816 2.545614 25 C 6.415422 5.648435 5.367497 4.697529 3.361345 26 C 6.909267 5.860638 5.665836 5.560116 3.641466 27 C 7.728106 6.734394 6.278659 6.459067 4.766886 28 C 8.081638 7.354669 6.601294 6.617843 5.507974 29 C 7.671414 7.194467 6.353373 5.916858 5.332115 30 C 6.844597 6.382308 5.746342 4.920728 4.355243 31 H 6.798705 6.580408 5.907271 4.660995 4.669321 32 H 8.209850 7.922899 6.914981 6.387916 6.209197 33 H 8.882334 8.180118 7.316463 7.512298 6.476053 34 H 8.304459 7.166648 6.793588 7.263230 5.326903 35 H 6.908458 5.644156 5.760610 5.797755 3.406540 36 H 7.849562 6.864196 7.571970 6.408202 4.599569 37 H 10.296462 9.204091 9.917856 8.859960 6.907530 38 F 12.658173 11.568262 11.910291 11.007002 9.108420 39 F 13.081567 12.221410 12.520316 11.211958 9.768251 40 F 12.607402 11.563969 12.150651 11.009339 9.195877 21 22 23 24 25 21 H 0.000000 22 H 2.495913 0.000000 23 H 3.068766 1.762477 0.000000 24 H 3.234572 3.050770 2.459597 0.000000 25 C 2.829106 2.821677 3.485130 2.140179 0.000000 26 C 3.311926 4.075852 4.491597 2.590059 1.398965 27 C 4.105969 5.075522 5.760616 3.985355 2.431200 28 C 4.455114 5.129497 6.186546 4.794971 2.810629 29 C 4.111704 4.202812 5.503006 4.568328 2.429474 30 C 3.318617 2.923431 4.160120 3.423414 1.402953 31 H 3.610219 2.469912 3.922286 3.784726 2.156685 32 H 4.840929 4.717796 6.196942 5.529824 3.411516 33 H 5.354101 6.135047 7.253187 5.860481 3.897139 34 H 4.832510 6.055051 6.598522 4.654890 3.411877 35 H 3.594288 4.523167 4.526220 2.325321 2.153652 36 H 5.549007 4.709842 3.673103 2.381222 4.093760 37 H 7.784028 6.979779 6.127205 4.556476 5.811756 38 F 9.494522 8.782824 8.526452 6.628484 6.881829 39 F 10.082198 8.841027 8.620523 7.223796 7.486623 40 F 9.871200 8.892028 8.278235 6.727634 7.540975 26 27 28 29 30 26 C 0.000000 27 C 1.397508 0.000000 28 C 2.418302 1.395037 0.000000 29 C 2.786300 2.415469 1.398454 0.000000 30 C 2.411750 2.790086 2.420592 1.394289 0.000000 31 H 3.396960 3.876711 3.404440 2.153097 1.086690 32 H 3.873036 3.401319 2.158268 1.086749 2.152000 33 H 3.404269 2.156436 1.086511 2.159134 3.405183 34 H 2.154881 1.086557 2.156717 3.402734 3.876616 35 H 1.087660 2.154968 3.401997 3.873936 3.398404 36 H 4.478101 5.768853 6.579487 6.324554 5.179113 37 H 5.888420 6.899413 7.725145 7.664961 6.774047 38 F 6.708857 7.124546 7.666896 7.810853 7.438440 39 F 7.704355 8.248476 8.563169 8.359795 7.829713 40 F 7.585753 8.327673 8.970260 8.927818 8.245360 31 32 33 34 35 31 H 0.000000 32 H 2.476205 0.000000 33 H 4.301459 2.487909 0.000000 34 H 4.963221 4.302676 2.487583 0.000000 35 H 4.296594 4.960666 4.300367 2.477192 0.000000 36 H 5.337588 7.207022 7.601245 6.317921 4.058504 37 H 7.024180 8.502454 8.597738 7.236022 5.425806 38 F 7.820254 8.449974 8.211107 7.285361 6.548221 39 F 7.918759 8.838654 9.177573 8.645661 7.704691 40 F 8.456069 9.616796 9.685752 8.599449 7.281356 36 37 38 39 40 36 H 0.000000 37 H 2.485359 0.000000 38 F 5.343652 3.427702 0.000000 39 F 5.672234 3.901746 2.168362 0.000000 40 F 4.800088 2.444868 2.171749 2.180928 0.000000 Stoichiometry C17H18F3NO Framework group C1[X(C17H18F3NO)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.817384 -0.278950 0.296062 2 6 0 3.372937 -0.472689 -0.070945 3 6 0 2.587186 -1.411224 0.605349 4 6 0 1.239617 -1.556764 0.283685 5 6 0 0.669401 -0.755994 -0.713460 6 6 0 1.453208 0.183590 -1.390431 7 6 0 2.802074 0.320184 -1.072070 8 1 0 3.412789 1.044257 -1.601753 9 1 0 0.995425 0.791520 -2.162866 10 8 0 -0.640293 -0.926911 -1.096270 11 6 0 -1.664033 -0.604400 -0.123691 12 6 0 -2.931585 -1.307178 -0.619827 13 6 0 -4.133735 -1.146304 0.317044 14 7 0 -5.225319 -2.027460 -0.093533 15 6 0 -6.404926 -1.904345 0.756267 16 1 0 -7.201923 -2.547659 0.369428 17 1 0 -6.160118 -2.249495 1.767996 18 1 0 -6.802632 -0.875737 0.844307 19 1 0 -5.485618 -1.802329 -1.053337 20 1 0 -3.847600 -1.427447 1.340992 21 1 0 -4.434478 -0.083260 0.364675 22 1 0 -3.174796 -0.923802 -1.619329 23 1 0 -2.712234 -2.374417 -0.731592 24 1 0 -1.381332 -1.036709 0.846018 25 6 0 -1.801930 0.900306 0.038901 26 6 0 -1.677310 1.496302 1.298410 27 6 0 -1.807358 2.879351 1.451023 28 6 0 -2.055498 3.683410 0.338350 29 6 0 -2.172956 3.098631 -0.926526 30 6 0 -2.047437 1.717904 -1.074444 31 1 0 -2.127684 1.269151 -2.060891 32 1 0 -2.362454 3.720108 -1.797664 33 1 0 -2.152700 4.759476 0.452982 34 1 0 -1.707131 3.325884 2.436502 35 1 0 -1.476164 0.874184 2.167613 36 1 0 0.632939 -2.305199 0.783898 37 1 0 3.032949 -2.036638 1.371125 38 9 0 4.990000 0.767917 1.139689 39 9 0 5.581089 -0.022678 -0.790950 40 9 0 5.338033 -1.363613 0.911772 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4824787 0.1193383 0.1054197 Standard basis: 6-31G(d) (6D, 7F) There are 366 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 688 primitive gaussians, 366 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1752.3976685254 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 4.13D-04 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-13362/379055/Gau-16304.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001126 0.001271 -0.002313 Ang= 0.33 deg. ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Petite list 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1088.13814826 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000324332 0.000644456 0.000268788 2 6 0.000268185 -0.000348200 0.000406155 3 6 -0.000725813 0.000327018 0.000220040 4 6 -0.000694507 0.000018445 -0.000639929 5 6 0.001097080 0.000228414 0.000395164 6 6 0.000412761 -0.000334839 -0.000810074 7 6 0.000355764 0.000109157 0.000487738 8 1 -0.000038230 -0.000156196 -0.000110642 9 1 -0.000102650 0.000012316 0.000171003 10 8 -0.001810370 -0.000302469 -0.000416088 11 6 0.001061827 0.001035761 0.000411224 12 6 0.000872919 0.000768020 0.000052154 13 6 -0.001059613 -0.000422648 0.000139774 14 7 -0.000102017 0.000267638 0.000016103 15 6 0.000047018 -0.000040325 -0.000042633 16 1 0.000037519 -0.000058042 0.000067790 17 1 0.000063846 -0.000093060 -0.000005986 18 1 -0.000192819 0.000040264 -0.000120454 19 1 0.000167044 -0.000011016 -0.000348036 20 1 0.000336818 -0.000593953 -0.000007203 21 1 -0.000063716 0.000350211 -0.000042769 22 1 -0.000066257 -0.000060168 0.000659916 23 1 -0.000049484 -0.000171001 -0.000337493 24 1 -0.000103717 0.000032733 -0.000378613 25 6 -0.000483366 -0.000392246 -0.000266821 26 6 -0.000386757 -0.000003718 0.000519186 27 6 -0.000130677 -0.000576270 0.000267349 28 6 0.000478155 -0.000388839 0.000023255 29 6 0.000788618 0.000054761 -0.000049138 30 6 -0.000157267 0.000578141 -0.000322592 31 1 0.000054720 -0.000169292 -0.000081171 32 1 -0.000126980 -0.000017647 -0.000025676 33 1 -0.000097229 0.000064454 0.000003011 34 1 0.000024787 0.000092384 -0.000029987 35 1 0.000067617 0.000036966 -0.000172922 36 1 0.000150335 0.000028025 -0.000056593 37 1 0.000178563 -0.000174964 -0.000132451 38 9 0.000016296 0.000491781 0.000151477 39 9 -0.000056167 -0.000448637 0.000036322 40 9 0.000292098 -0.000417413 0.000100822 ------------------------------------------------------------------- Cartesian Forces: Max 0.001810370 RMS 0.000401041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000890396 RMS 0.000236208 Search for a local minimum. Step number 4 out of a maximum of 216 All quantities 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 DE= -5.60D-04 DEPred=-4.69D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.66D-01 DXNew= 1.4270D+00 1.0993D+00 Trust test= 1.19D+00 RLast= 3.66D-01 DXMaxT set to 1.10D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00184 0.00233 0.00493 0.00634 0.00971 Eigenvalues --- 0.01056 0.01359 0.01794 0.01894 0.02011 Eigenvalues --- 0.02658 0.02783 0.02789 0.02809 0.02811 Eigenvalues --- 0.02819 0.02829 0.02831 0.02835 0.02837 Eigenvalues --- 0.02842 0.02847 0.02848 0.02851 0.02854 Eigenvalues --- 0.02857 0.03019 0.03332 0.04436 0.04710 Eigenvalues --- 0.04776 0.05468 0.05610 0.07062 0.07700 Eigenvalues --- 0.08120 0.08445 0.09190 0.10676 0.10901 Eigenvalues --- 0.11124 0.12281 0.12853 0.15846 0.15971 Eigenvalues --- 0.15997 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16188 Eigenvalues --- 0.17714 0.19996 0.21835 0.21934 0.21996 Eigenvalues --- 0.22002 0.22003 0.22936 0.23449 0.23474 Eigenvalues --- 0.23718 0.24702 0.24962 0.24989 0.24994 Eigenvalues --- 0.25000 0.25091 0.25661 0.28227 0.28379 Eigenvalues --- 0.30669 0.31596 0.31842 0.31893 0.31944 Eigenvalues --- 0.32026 0.32034 0.32059 0.32204 0.32575 Eigenvalues --- 0.33022 0.33102 0.33166 0.33238 0.33251 Eigenvalues --- 0.33259 0.33297 0.33325 0.34229 0.37873 Eigenvalues --- 0.38537 0.41583 0.44346 0.46904 0.47129 Eigenvalues --- 0.47876 0.50175 0.50302 0.50323 0.50430 Eigenvalues --- 0.50792 0.55691 0.55835 0.56115 0.56295 Eigenvalues --- 0.56533 0.56699 0.56874 0.58917 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.02683274D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.52675 -0.52675 Iteration 1 RMS(Cart)= 0.07556839 RMS(Int)= 0.00313012 Iteration 2 RMS(Cart)= 0.00485961 RMS(Int)= 0.00001327 Iteration 3 RMS(Cart)= 0.00002057 RMS(Int)= 0.00001059 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84004 -0.00055 0.00423 -0.00457 -0.00035 2.83969 R2 2.56156 0.00038 -0.00003 0.00090 0.00087 2.56243 R3 2.55673 0.00031 0.00207 -0.00024 0.00182 2.55856 R4 2.55405 0.00032 0.00247 -0.00041 0.00206 2.55611 R5 2.64266 -0.00081 0.00038 -0.00185 -0.00146 2.64121 R6 2.64344 -0.00056 0.00071 -0.00130 -0.00058 2.64286 R7 2.63249 -0.00065 0.00125 -0.00173 -0.00048 2.63200 R8 2.04951 0.00021 0.00149 0.00010 0.00159 2.05110 R9 2.64607 -0.00034 0.00062 -0.00058 0.00003 2.64610 R10 2.05140 0.00011 0.00082 -0.00004 0.00078 2.05218 R11 2.64255 -0.00021 0.00116 -0.00048 0.00067 2.64322 R12 2.59867 -0.00049 0.00101 -0.00186 -0.00085 2.59781 R13 2.63171 -0.00078 0.00102 -0.00201 -0.00100 2.63071 R14 2.04911 0.00017 0.00089 0.00023 0.00112 2.05023 R15 2.05087 0.00010 0.00135 -0.00029 0.00106 2.05193 R16 2.73715 0.00048 0.00446 0.00012 0.00458 2.74173 R17 2.89488 0.00005 0.00036 -0.00004 0.00032 2.89520 R18 2.07625 0.00009 0.00001 0.00023 0.00024 2.07649 R19 2.87188 -0.00051 -0.00019 -0.00238 -0.00256 2.86932 R20 2.89614 -0.00089 -0.00210 -0.00396 -0.00606 2.89008 R21 2.07451 0.00036 0.00063 0.00124 0.00187 2.07638 R22 2.06975 0.00011 0.00112 -0.00021 0.00092 2.07067 R23 2.76221 -0.00039 -0.00041 -0.00132 -0.00173 2.76048 R24 2.07817 -0.00004 0.00253 -0.00146 0.00107 2.07924 R25 2.08964 0.00028 0.00034 0.00107 0.00142 2.09106 R26 2.75718 -0.00019 0.00056 -0.00087 -0.00031 2.75687 R27 1.92684 -0.00027 0.00097 -0.00137 -0.00040 1.92644 R28 2.06897 0.00010 0.00103 -0.00023 0.00079 2.06977 R29 2.07238 0.00000 0.00206 -0.00109 0.00097 2.07335 R30 2.09065 0.00013 0.00000 0.00053 0.00053 2.09118 R31 2.64366 -0.00045 0.00102 -0.00106 -0.00003 2.64363 R32 2.65120 -0.00052 0.00126 -0.00140 -0.00014 2.65106 R33 2.64091 -0.00053 0.00093 -0.00123 -0.00030 2.64061 R34 2.05538 0.00013 0.00098 0.00000 0.00099 2.05637 R35 2.63624 -0.00052 0.00069 -0.00112 -0.00044 2.63580 R36 2.05330 0.00010 0.00136 -0.00031 0.00104 2.05434 R37 2.64270 -0.00048 0.00100 -0.00116 -0.00017 2.64253 R38 2.05321 0.00011 0.00118 -0.00016 0.00102 2.05423 R39 2.63482 -0.00068 0.00047 -0.00149 -0.00102 2.63380 R40 2.05366 0.00011 0.00142 -0.00030 0.00112 2.05478 R41 2.05355 0.00011 0.00086 -0.00002 0.00085 2.05439 A1 1.95404 -0.00031 -0.00258 0.00057 -0.00201 1.95203 A2 1.95060 -0.00015 0.00180 -0.00182 -0.00003 1.95057 A3 1.95847 -0.00040 0.00257 -0.00439 -0.00182 1.95666 A4 1.85653 0.00048 -0.00126 0.00489 0.00363 1.86016 A5 1.86212 0.00044 -0.00119 0.00343 0.00225 1.86437 A6 1.87609 0.00001 0.00046 -0.00211 -0.00166 1.87443 A7 2.10418 -0.00024 0.00032 -0.00166 -0.00141 2.10277 A8 2.08740 0.00001 -0.00058 0.00016 -0.00050 2.08690 A9 2.09117 0.00024 0.00005 0.00147 0.00149 2.09266 A10 2.09668 -0.00004 0.00032 -0.00066 -0.00033 2.09636 A11 2.09155 -0.00002 -0.00159 0.00046 -0.00115 2.09040 A12 2.09484 0.00005 0.00123 0.00016 0.00137 2.09621 A13 2.09280 0.00001 -0.00032 0.00009 -0.00022 2.09258 A14 2.10163 -0.00013 0.00110 -0.00156 -0.00046 2.10116 A15 2.08844 0.00012 -0.00078 0.00149 0.00071 2.08915 A16 2.09525 -0.00017 0.00004 -0.00035 -0.00032 2.09494 A17 2.11180 0.00067 0.00091 0.00344 0.00435 2.11615 A18 2.07439 -0.00051 -0.00109 -0.00325 -0.00434 2.07005 A19 2.09223 0.00008 0.00006 0.00047 0.00053 2.09276 A20 2.07707 -0.00013 -0.00201 -0.00037 -0.00238 2.07469 A21 2.11386 0.00005 0.00196 -0.00010 0.00186 2.11572 A22 2.09818 -0.00013 -0.00013 -0.00105 -0.00117 2.09702 A23 2.09187 -0.00001 -0.00126 0.00035 -0.00092 2.09095 A24 2.09313 0.00014 0.00139 0.00070 0.00208 2.09522 A25 2.04716 -0.00013 0.00262 -0.00161 0.00101 2.04817 A26 1.83921 -0.00005 0.00233 -0.00455 -0.00224 1.83697 A27 1.89987 0.00004 -0.00382 0.00327 -0.00054 1.89932 A28 1.93524 -0.00015 0.00103 -0.00475 -0.00374 1.93150 A29 1.89467 0.00019 0.00062 0.00515 0.00577 1.90044 A30 1.99741 -0.00012 -0.00030 -0.00213 -0.00245 1.99497 A31 1.89494 0.00010 -0.00005 0.00329 0.00323 1.89818 A32 1.98548 0.00016 0.00118 0.00083 0.00199 1.98747 A33 1.89439 0.00024 -0.00283 0.00325 0.00041 1.89481 A34 1.89058 -0.00021 0.00033 -0.00052 -0.00021 1.89037 A35 1.92425 -0.00043 -0.00164 -0.00586 -0.00750 1.91675 A36 1.89838 0.00022 0.00157 0.00358 0.00515 1.90353 A37 1.86685 0.00001 0.00149 -0.00135 0.00015 1.86700 A38 1.92922 -0.00019 -0.00060 -0.00190 -0.00252 1.92669 A39 1.91586 -0.00018 -0.00019 -0.00457 -0.00478 1.91108 A40 1.91833 0.00021 0.00084 0.00363 0.00445 1.92278 A41 1.87730 0.00002 0.00536 -0.00555 -0.00020 1.87710 A42 1.96982 0.00003 -0.00725 0.00563 -0.00162 1.96820 A43 1.85087 0.00012 0.00221 0.00241 0.00465 1.85551 A44 1.97067 -0.00001 -0.00053 -0.00004 -0.00057 1.97009 A45 1.89858 -0.00017 0.00075 -0.00334 -0.00259 1.89599 A46 1.89994 0.00014 0.00073 0.00096 0.00169 1.90163 A47 1.91045 0.00003 -0.00075 0.00071 -0.00005 1.91041 A48 1.90742 -0.00003 0.00288 -0.00188 0.00100 1.90842 A49 1.99922 -0.00025 -0.00426 0.00020 -0.00407 1.99516 A50 1.87920 0.00000 0.00071 -0.00050 0.00021 1.87940 A51 1.88887 0.00013 0.00121 0.00080 0.00200 1.89086 A52 1.87491 0.00014 0.00050 0.00064 0.00115 1.87606 A53 2.10604 0.00005 -0.00046 0.00057 0.00009 2.10613 A54 2.10364 -0.00012 0.00046 -0.00102 -0.00059 2.10305 A55 2.07348 0.00007 0.00004 0.00049 0.00052 2.07400 A56 2.10790 -0.00008 0.00006 -0.00049 -0.00042 2.10748 A57 2.08551 0.00009 -0.00012 0.00069 0.00057 2.08607 A58 2.08978 -0.00001 0.00006 -0.00021 -0.00015 2.08963 A59 2.09423 0.00000 -0.00021 0.00014 -0.00007 2.09416 A60 2.09113 0.00000 0.00022 -0.00016 0.00006 2.09119 A61 2.09779 0.00000 -0.00001 0.00002 0.00001 2.09780 A62 2.08901 0.00002 0.00017 -0.00001 0.00016 2.08917 A63 2.09739 0.00001 -0.00011 0.00018 0.00008 2.09747 A64 2.09677 -0.00003 -0.00006 -0.00018 -0.00024 2.09653 A65 2.09727 0.00002 0.00017 0.00007 0.00024 2.09751 A66 2.09502 -0.00004 -0.00030 -0.00024 -0.00054 2.09448 A67 2.09089 0.00002 0.00013 0.00017 0.00030 2.09120 A68 2.10443 -0.00003 -0.00023 -0.00021 -0.00044 2.10399 A69 2.08591 -0.00010 -0.00069 -0.00080 -0.00149 2.08442 A70 2.09277 0.00013 0.00092 0.00101 0.00192 2.09469 D1 -1.69478 0.00019 0.01060 0.01739 0.02799 -1.66679 D2 1.41509 0.00013 -0.00106 0.01638 0.01533 1.43042 D3 2.50762 -0.00012 0.01273 0.01201 0.02475 2.53237 D4 -0.66570 -0.00018 0.00108 0.01100 0.01209 -0.65360 D5 0.39863 0.00025 0.00907 0.01914 0.02820 0.42683 D6 -2.77469 0.00019 -0.00259 0.01813 0.01554 -2.75914 D7 3.10972 -0.00007 -0.00755 -0.00283 -0.01038 3.09933 D8 -0.04800 -0.00015 -0.01156 -0.00518 -0.01673 -0.06473 D9 -0.00008 -0.00001 0.00413 -0.00179 0.00235 0.00227 D10 3.12539 -0.00009 0.00013 -0.00414 -0.00400 3.12139 D11 -3.10276 0.00010 0.00773 0.00357 0.01131 -3.09145 D12 0.03838 0.00013 0.00934 0.00448 0.01382 0.05219 D13 0.00735 0.00004 -0.00383 0.00251 -0.00132 0.00603 D14 -3.13470 0.00006 -0.00223 0.00342 0.00118 -3.13352 D15 -0.00653 -0.00004 -0.00250 -0.00107 -0.00357 -0.01009 D16 3.10802 -0.00002 -0.00246 -0.00004 -0.00251 3.10551 D17 -3.13197 0.00004 0.00153 0.00129 0.00283 -3.12914 D18 -0.01742 0.00006 0.00157 0.00231 0.00388 -0.01354 D19 0.00593 0.00008 0.00055 0.00321 0.00376 0.00969 D20 3.08348 -0.00002 -0.00221 0.00027 -0.00195 3.08153 D21 -3.10882 0.00006 0.00048 0.00224 0.00273 -3.10609 D22 -0.03127 -0.00004 -0.00227 -0.00070 -0.00298 -0.03425 D23 0.00130 -0.00005 -0.00024 -0.00249 -0.00273 -0.00143 D24 3.13654 -0.00004 0.00032 -0.00195 -0.00163 3.13491 D25 -3.07762 0.00000 0.00239 0.00014 0.00251 -3.07510 D26 0.05762 0.00002 0.00294 0.00069 0.00361 0.06124 D27 1.16720 -0.00054 -0.01479 -0.03478 -0.04957 1.11763 D28 -2.03768 -0.00063 -0.01748 -0.03758 -0.05506 -2.09274 D29 -0.00794 0.00000 0.00189 -0.00036 0.00152 -0.00642 D30 3.13411 -0.00003 0.00029 -0.00128 -0.00099 3.13312 D31 3.14014 -0.00002 0.00134 -0.00092 0.00041 3.14055 D32 -0.00100 -0.00004 -0.00026 -0.00183 -0.00210 -0.00310 D33 -2.82257 0.00000 0.00940 0.00947 0.01888 -2.80369 D34 -0.79316 0.00021 0.00952 0.01464 0.02415 -0.76901 D35 1.29029 0.00027 0.00766 0.01786 0.02552 1.31580 D36 3.09236 0.00024 -0.01923 -0.01560 -0.03483 3.05753 D37 -1.04181 -0.00002 -0.02265 -0.02017 -0.04283 -1.08464 D38 0.97927 0.00001 -0.02222 -0.02033 -0.04255 0.93672 D39 1.05941 0.00013 -0.01630 -0.01949 -0.03579 1.02362 D40 -3.07476 -0.00013 -0.01972 -0.02407 -0.04379 -3.11855 D41 -1.05368 -0.00010 -0.01929 -0.02422 -0.04351 -1.09719 D42 -1.06015 -0.00005 -0.01648 -0.02609 -0.04258 -1.10272 D43 1.08887 -0.00031 -0.01991 -0.03067 -0.05058 1.03830 D44 3.10995 -0.00029 -0.01947 -0.03082 -0.05029 3.05966 D45 -2.17209 -0.00034 -0.02189 -0.05082 -0.07271 -2.24480 D46 0.96165 -0.00024 -0.01750 -0.04496 -0.06245 0.89920 D47 2.03371 -0.00008 -0.02545 -0.03997 -0.06542 1.96829 D48 -1.11573 0.00001 -0.02105 -0.03411 -0.05517 -1.17090 D49 -0.08569 -0.00031 -0.02600 -0.04760 -0.07360 -0.15929 D50 3.04805 -0.00022 -0.02160 -0.04174 -0.06335 2.98471 D51 -2.96740 -0.00003 -0.06296 -0.05159 -0.11456 -3.08196 D52 -0.89932 -0.00024 -0.05686 -0.06242 -0.11928 -1.01860 D53 1.12999 -0.00008 -0.05382 -0.06005 -0.11386 1.01613 D54 1.18317 -0.00014 -0.05887 -0.05200 -0.11089 1.07228 D55 -3.03194 -0.00035 -0.05277 -0.06284 -0.11561 3.13564 D56 -1.00262 -0.00019 -0.04973 -0.06047 -0.11019 -1.11282 D57 -0.85867 -0.00004 -0.06066 -0.04914 -0.10980 -0.96847 D58 1.20940 -0.00025 -0.05456 -0.05997 -0.11452 1.09488 D59 -3.04447 -0.00009 -0.05151 -0.05760 -0.10910 3.12962 D60 -3.12983 -0.00011 0.01266 0.00203 0.01469 -3.11515 D61 -1.01876 -0.00005 0.01376 0.00090 0.01464 -1.00411 D62 1.06193 0.00022 0.00998 0.01209 0.02206 1.08398 D63 -3.11018 0.00027 0.01107 0.01095 0.02202 -3.08817 D64 -0.97351 0.00004 0.00794 0.00945 0.01742 -0.95609 D65 1.13757 0.00010 0.00904 0.00832 0.01738 1.15494 D66 3.09115 -0.00010 -0.00241 -0.00722 -0.00962 3.08152 D67 -1.13793 -0.00011 -0.00032 -0.00850 -0.00882 -1.14674 D68 0.96643 -0.00012 -0.00041 -0.00893 -0.00935 0.95708 D69 0.98084 0.00002 -0.00352 -0.00363 -0.00715 0.97370 D70 3.03496 0.00002 -0.00142 -0.00492 -0.00634 3.02862 D71 -1.14387 0.00000 -0.00152 -0.00535 -0.00687 -1.15074 D72 -3.13850 0.00013 0.00387 0.00705 0.01092 -3.12758 D73 0.00383 0.00014 0.00467 0.00722 0.01189 0.01572 D74 0.01081 0.00004 -0.00045 0.00129 0.00084 0.01164 D75 -3.13004 0.00005 0.00035 0.00146 0.00181 -3.12823 D76 -3.14061 -0.00013 -0.00354 -0.00704 -0.01059 3.13199 D77 -0.01225 -0.00014 -0.00419 -0.00753 -0.01171 -0.02397 D78 -0.00672 -0.00004 0.00077 -0.00129 -0.00052 -0.00724 D79 3.12163 -0.00005 0.00012 -0.00177 -0.00165 3.11998 D80 -0.00755 -0.00001 0.00010 -0.00038 -0.00028 -0.00783 D81 -3.14104 -0.00001 -0.00003 -0.00022 -0.00026 -3.14130 D82 3.13330 -0.00002 -0.00070 -0.00055 -0.00125 3.13204 D83 -0.00019 -0.00002 -0.00084 -0.00039 -0.00123 -0.00142 D84 0.00005 -0.00002 -0.00004 -0.00056 -0.00060 -0.00055 D85 -3.13680 0.00001 -0.00005 0.00054 0.00049 -3.13631 D86 3.13351 -0.00002 0.00009 -0.00071 -0.00062 3.13289 D87 -0.00335 0.00001 0.00009 0.00038 0.00047 -0.00287 D88 0.00399 0.00001 0.00036 0.00056 0.00092 0.00491 D89 -3.13752 0.00005 0.00085 0.00197 0.00282 -3.13470 D90 3.14084 -0.00001 0.00036 -0.00053 -0.00018 3.14067 D91 -0.00067 0.00003 0.00085 0.00088 0.00173 0.00106 D92 -0.00061 0.00002 -0.00072 0.00037 -0.00036 -0.00096 D93 -3.12891 0.00003 -0.00007 0.00087 0.00081 -3.12811 D94 3.14090 -0.00002 -0.00121 -0.00104 -0.00225 3.13865 D95 0.01260 -0.00001 -0.00056 -0.00054 -0.00109 0.01151 Item Value Threshold Converged? Maximum Force 0.000890 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.307593 0.001800 NO RMS Displacement 0.076081 0.001200 NO Predicted change in Energy=-2.140496D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039928 -0.219458 -0.068558 2 6 0 0.012632 -0.225066 1.433211 3 6 0 1.219354 0.000926 2.101206 4 6 0 1.250156 0.044113 3.492992 5 6 0 0.067544 -0.127240 4.222913 6 6 0 -1.140663 -0.352987 3.555288 7 6 0 -1.165846 -0.405322 2.164387 8 1 0 -2.101154 -0.588281 1.644043 9 1 0 -2.044532 -0.489443 4.139654 10 8 0 0.076143 -0.159616 5.597210 11 6 0 0.490647 1.045991 6.289812 12 6 0 0.874016 0.588551 7.700849 13 6 0 1.456988 1.699969 8.574831 14 7 0 1.869388 1.165385 9.870223 15 6 0 2.402556 2.189039 10.762511 16 1 0 2.635865 1.740561 11.734138 17 1 0 3.336994 2.584291 10.344916 18 1 0 1.723613 3.046874 10.929017 19 1 0 1.062698 0.727221 10.313505 20 1 0 2.350975 2.118552 8.088823 21 1 0 0.733970 2.532686 8.665721 22 1 0 -0.015926 0.162462 8.184332 23 1 0 1.608307 -0.220007 7.612990 24 1 0 1.382750 1.451519 5.792694 25 6 0 -0.608966 2.092258 6.249242 26 6 0 -0.338524 3.395450 5.818419 27 6 0 -1.345480 4.364022 5.796223 28 6 0 -2.639688 4.033462 6.197767 29 6 0 -2.922497 2.730920 6.620656 30 6 0 -1.914828 1.768391 6.646615 31 1 0 -2.140370 0.753334 6.963884 32 1 0 -3.931138 2.466155 6.928639 33 1 0 -3.426504 4.783242 6.177064 34 1 0 -1.118532 5.372046 5.458303 35 1 0 0.667635 3.655619 5.495776 36 1 0 2.190404 0.186003 4.017515 37 1 0 2.135822 0.121780 1.532376 38 9 0 -0.413451 0.989574 -0.555800 39 9 0 -0.932964 -1.119800 -0.542898 40 9 0 1.159971 -0.510387 -0.621025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502699 0.000000 3 C 2.518380 1.397666 0.000000 4 C 3.797160 2.417979 1.392796 0.000000 5 C 4.293808 2.791957 2.417589 1.400257 0.000000 6 C 3.789685 2.418608 2.794511 2.424373 1.398731 7 C 2.507644 1.398542 2.420373 2.793608 2.415805 8 H 2.705123 2.155102 3.403224 3.879409 3.400938 9 H 4.669088 3.409787 3.879263 3.399679 2.144525 10 O 5.667273 4.164997 3.681677 2.418170 1.374704 11 C 6.504748 5.042882 4.378081 3.066401 2.414033 12 C 7.864595 6.378655 5.640972 4.259572 3.641262 13 C 8.979596 7.536224 6.697092 5.348806 4.920207 14 N 10.214825 8.750089 7.882647 6.504596 6.067093 15 C 11.361279 9.928519 9.011438 7.666463 7.320094 16 H 12.259901 10.809909 9.890713 8.527286 8.154964 17 H 11.300666 9.917780 8.894769 7.599754 7.451216 18 H 11.607138 10.188394 9.352129 8.033381 7.601933 19 H 10.483283 8.992725 8.245841 6.857199 6.230228 20 H 8.816211 7.433544 6.451082 5.161082 5.020249 21 H 9.190258 7.773978 7.052536 5.763382 5.220907 22 H 8.261758 6.762295 6.209382 4.860621 3.972874 23 H 7.856390 6.382466 5.529906 4.143961 3.724940 24 H 6.258630 4.867572 3.969634 2.699445 2.585819 25 C 6.751477 5.380570 4.992256 3.904887 3.080559 26 C 6.914710 5.697499 5.269482 4.377553 3.888428 27 C 7.557011 6.476116 6.266429 5.541102 4.964209 28 C 8.007054 6.918877 6.923536 6.193674 5.342339 29 C 7.858723 6.653001 6.710680 5.866195 4.781066 30 C 7.249851 5.904960 5.797220 4.789112 3.660265 31 H 7.403609 6.015066 5.958145 4.903647 3.628114 32 H 8.444810 7.279816 7.477234 6.672014 5.480520 33 H 8.689288 7.708110 7.814548 7.178770 6.335607 34 H 7.935647 6.986312 6.751646 6.153047 5.759783 35 H 6.817528 5.656252 5.018394 4.170546 4.036126 36 H 4.672769 3.404452 2.156254 1.085966 2.155654 37 H 2.722741 2.153619 1.085397 2.152778 3.402761 38 F 1.355981 2.369190 3.271568 4.478192 4.930997 39 F 1.353931 2.366370 3.588842 4.733827 4.969824 40 F 1.352633 2.370165 2.770471 4.152196 4.980355 6 7 8 9 10 6 C 0.000000 7 C 1.392114 0.000000 8 H 2.151921 1.085833 0.000000 9 H 1.084934 2.163527 2.498209 0.000000 10 O 2.384838 3.658850 4.533421 2.594323 0.000000 11 C 3.477920 4.676474 5.565199 3.661675 1.450861 12 C 4.704370 5.983413 6.849925 4.728858 2.371003 13 C 6.013171 7.239151 8.119870 6.060112 3.772402 14 N 7.158509 8.429690 9.301106 7.134188 4.819750 15 C 8.423797 9.663951 10.542456 8.415051 6.132595 16 H 9.248713 10.518458 11.387400 9.195391 6.915543 17 H 8.647315 9.804816 10.739826 8.770059 6.379882 18 H 8.610168 9.853191 10.679604 8.532285 6.436140 19 H 7.189933 8.523919 9.322021 7.017947 4.899307 20 H 6.233216 7.337365 8.287556 6.458951 4.071001 21 H 6.160996 7.382990 8.190380 6.110533 4.134850 22 H 4.791531 6.155033 6.905590 4.571612 2.608718 23 H 4.903005 6.116988 7.037333 5.047760 2.532695 24 H 3.824897 4.807059 5.788754 4.271549 2.083553 25 C 3.676861 4.820173 5.533514 3.629930 2.442428 26 C 4.451512 5.336879 6.033439 4.563014 3.585996 27 C 5.226271 5.997428 6.506685 5.175810 4.745937 28 C 5.335794 6.176016 6.510524 5.004668 5.031729 29 C 4.699137 5.725397 6.038077 4.158957 4.288879 30 C 3.828299 5.037496 5.533023 3.376312 2.963515 31 H 3.720468 5.032629 5.486545 3.087062 2.759385 32 H 5.207092 6.212111 6.372235 4.480321 4.972492 33 H 6.203195 6.937821 7.152489 5.819115 6.085771 34 H 6.033071 6.650571 7.144202 6.078927 5.660903 35 H 4.806699 5.563367 6.364961 5.135801 3.862146 36 H 3.405902 3.879196 4.964912 4.290201 2.661764 37 H 3.879811 3.402688 4.297514 4.964560 4.565560 38 F 4.385471 3.148213 3.190185 5.186059 6.278524 39 F 4.174479 2.809645 2.535723 4.853785 6.296124 40 F 4.770669 3.630286 3.971340 5.738758 6.321722 11 12 13 14 15 11 C 0.000000 12 C 1.532073 0.000000 13 C 2.565700 1.529363 0.000000 14 N 3.838557 2.455542 1.460785 0.000000 15 C 4.996699 3.777800 2.432947 1.458875 0.000000 16 H 5.892798 4.549578 3.372331 2.095828 1.095273 17 H 5.187671 4.127993 2.729404 2.095828 1.097171 18 H 5.200573 4.145628 2.725331 2.163862 1.106603 19 H 4.076636 2.623128 2.030934 1.019429 2.033160 20 H 2.801366 2.161674 1.100285 2.076978 2.675115 21 H 2.813257 2.174914 1.106541 2.146977 2.701630 22 H 2.150918 1.098774 2.164693 2.720752 4.074688 23 H 2.145394 1.095750 2.152753 2.661310 4.043985 24 H 1.098830 2.155129 2.794195 4.116422 5.126698 25 C 1.518377 2.562720 3.135350 4.484733 5.426623 26 C 2.535684 3.590609 3.700855 5.124956 5.780398 27 C 3.824176 4.775766 4.761478 6.096239 6.591081 28 C 4.328100 5.145170 5.279997 6.484177 7.047199 29 C 3.820733 4.491111 4.905258 5.997729 6.767925 30 C 2.536824 3.206412 3.884822 5.007549 5.979746 31 H 2.731716 3.107539 4.053672 4.969381 6.093357 32 H 4.687979 5.216436 5.685850 6.632572 7.408850 33 H 5.415149 6.197728 6.253348 7.400999 7.857110 34 H 4.689948 5.646333 5.461703 6.788865 7.117881 35 H 2.733492 3.783100 3.732054 5.175061 5.735792 36 H 2.965145 3.932158 4.857893 5.942762 7.039328 37 H 5.118004 6.313485 7.248978 8.407127 9.462564 38 F 6.905286 8.366041 9.347279 10.674465 11.724879 39 F 7.307753 8.610634 9.838494 11.023082 12.242810 40 F 7.115474 8.398989 9.462434 10.647899 11.765025 16 17 18 19 20 16 H 0.000000 17 H 1.770141 0.000000 18 H 1.785183 1.777120 0.000000 19 H 2.349449 2.936345 2.489268 0.000000 20 H 3.675916 2.505813 3.053206 2.923127 0.000000 21 H 3.695924 3.098079 2.523151 2.466366 1.766076 22 H 4.703564 4.666417 4.345012 2.452704 3.072073 23 H 4.677987 4.279704 4.656376 2.913367 2.499366 24 H 6.079030 5.081827 5.389171 4.589638 2.579652 25 C 6.382531 5.708524 5.315309 4.601741 3.485112 26 C 6.825055 5.886985 5.521967 5.411900 3.744143 27 C 7.615280 6.766359 6.123707 6.279449 4.895093 28 C 7.983749 7.417524 6.511257 6.448115 5.670069 29 C 7.617342 7.285112 6.344142 5.790831 5.508178 30 C 6.825868 6.474933 5.762962 4.836918 4.516597 31 H 6.822197 6.692182 5.992743 4.634683 4.827162 32 H 8.169751 8.031852 6.951005 6.278504 6.397797 33 H 8.768769 8.243257 7.219400 7.329010 6.643393 34 H 8.165126 7.176509 6.588848 7.064358 5.435286 35 H 6.816050 5.638030 5.568282 5.651735 3.452550 36 H 7.884247 6.863123 7.494754 6.419044 4.509554 37 H 10.341491 9.228632 9.850023 8.867152 6.857142 38 F 12.684829 11.637636 11.861726 10.972221 9.145827 39 F 13.101291 12.267736 12.490933 11.191767 9.786613 40 F 12.644962 11.600358 12.098564 11.004775 9.175580 21 22 23 24 25 21 H 0.000000 22 H 2.532201 0.000000 23 H 3.074089 1.763759 0.000000 24 H 3.137535 3.055797 2.481603 0.000000 25 C 2.799433 2.796495 3.481763 2.141475 0.000000 26 C 3.162551 4.019182 4.481312 2.596596 1.398948 27 C 3.988975 5.012374 5.747940 3.990730 2.430759 28 C 4.441248 5.080867 6.175784 4.796928 2.809760 29 C 4.194203 4.182131 5.497352 4.567006 2.428635 30 C 3.417172 2.923938 4.159337 3.421054 1.402879 31 H 3.784729 2.520296 3.926998 3.777767 2.156068 32 H 4.978465 4.713030 6.194292 5.527863 3.411482 33 H 5.344900 6.083814 7.241803 5.863195 3.896810 34 H 4.667039 5.982202 6.584024 4.662484 3.412074 35 H 3.363619 4.460688 4.515300 2.336152 2.154418 36 H 5.406842 4.714955 3.664849 2.324886 4.055969 37 H 7.659130 6.991437 6.113016 4.526106 5.802196 38 F 9.419884 8.788177 8.501748 6.613857 6.896574 39 F 10.045795 8.868467 8.589889 7.218999 7.520337 40 F 9.781892 8.908971 8.251322 6.710774 7.556683 26 27 28 29 30 26 C 0.000000 27 C 1.397350 0.000000 28 C 2.417916 1.394805 0.000000 29 C 2.786055 2.415304 1.398367 0.000000 30 C 2.412045 2.790094 2.420213 1.393748 0.000000 31 H 3.396986 3.877157 3.405215 2.154153 1.087138 32 H 3.873378 3.401455 2.158349 1.087341 2.152190 33 H 3.404441 2.156721 1.087051 2.159357 3.405139 34 H 2.155233 1.087110 2.156973 3.403072 3.877177 35 H 1.088184 2.155166 3.402050 3.874207 3.399290 36 H 4.465342 5.755182 6.548757 6.276520 5.125333 37 H 5.933757 6.949567 7.737740 7.634448 6.728635 38 F 6.813554 7.252846 7.735118 7.799302 7.398342 39 F 7.823503 8.392076 8.654801 8.372741 7.809917 40 F 7.679029 8.439089 9.032159 8.922699 8.213757 31 32 33 34 35 31 H 0.000000 32 H 2.478275 0.000000 33 H 4.302718 2.487653 0.000000 34 H 4.964214 4.303121 2.487980 0.000000 35 H 4.296917 4.961516 4.300892 2.477482 0.000000 36 H 5.268639 7.151714 7.572841 6.318224 4.067224 37 H 6.941611 8.451258 8.616371 7.319086 5.509277 38 F 7.719048 8.400669 8.294689 7.474799 6.700606 39 F 7.830596 8.813171 9.285556 8.842675 7.863341 40 F 8.367800 9.580012 9.760752 8.760868 7.417092 36 37 38 39 40 36 H 0.000000 37 H 2.486568 0.000000 38 F 5.323626 3.407688 0.000000 39 F 5.679606 3.907139 2.172446 0.000000 40 F 4.802374 2.447254 2.174810 2.181254 0.000000 Stoichiometry C17H18F3NO Framework group C1[X(C17H18F3NO)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.832250 -0.265529 0.299876 2 6 0 3.390098 -0.466038 -0.071737 3 6 0 2.594190 -1.369668 0.637807 4 6 0 1.245790 -1.512660 0.319605 5 6 0 0.684802 -0.740548 -0.705019 6 6 0 1.480403 0.164379 -1.415354 7 6 0 2.830026 0.297389 -1.101017 8 1 0 3.451540 0.993456 -1.656213 9 1 0 1.027754 0.748536 -2.209678 10 8 0 -0.624409 -0.908397 -1.089213 11 6 0 -1.650781 -0.602808 -0.110349 12 6 0 -2.907855 -1.325119 -0.605608 13 6 0 -4.095372 -1.228779 0.353283 14 7 0 -5.222706 -2.007827 -0.152775 15 6 0 -6.399864 -1.925088 0.704994 16 1 0 -7.226523 -2.476424 0.244248 17 1 0 -6.180351 -2.398679 1.670038 18 1 0 -6.741784 -0.893019 0.911134 19 1 0 -5.465002 -1.664580 -1.081597 20 1 0 -3.813529 -1.649139 1.330263 21 1 0 -4.354504 -0.168341 0.534269 22 1 0 -3.185534 -0.912159 -1.585232 23 1 0 -2.659120 -2.380691 -0.762343 24 1 0 -1.354566 -1.028194 0.858533 25 6 0 -1.813169 0.898861 0.044862 26 6 0 -1.778168 1.493396 1.310704 27 6 0 -1.944076 2.873146 1.456829 28 6 0 -2.138004 3.674958 0.332121 29 6 0 -2.164617 3.091542 -0.938449 30 6 0 -2.004027 1.714388 -1.080553 31 1 0 -2.012592 1.265138 -2.070488 32 1 0 -2.309043 3.712743 -1.819109 33 1 0 -2.262491 4.749270 0.441833 34 1 0 -1.913897 3.319262 2.447726 35 1 0 -1.618238 0.872994 2.190287 36 1 0 0.631136 -2.237288 0.845378 37 1 0 3.035243 -1.974715 1.423604 38 9 0 4.997107 0.795807 1.127567 39 9 0 5.602907 -0.030281 -0.788184 40 9 0 5.348425 -1.341874 0.936006 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4828685 0.1187012 0.1050829 Standard basis: 6-31G(d) (6D, 7F) There are 366 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 688 primitive gaussians, 366 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1751.1726756626 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 4.13D-04 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-13362/379055/Gau-16304.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000337 0.001921 -0.002617 Ang= 0.37 deg. ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Petite list 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1088.13836660 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000133092 -0.000426994 0.000480201 2 6 -0.000342624 0.000346453 -0.000419877 3 6 0.000031363 -0.000060234 0.000132179 4 6 -0.000230261 0.000208146 -0.000344342 5 6 0.000777583 -0.000279444 0.000423122 6 6 0.000166716 -0.000250797 -0.000070200 7 6 0.000092395 -0.000202710 0.000314349 8 1 0.000248974 0.000059585 0.000237099 9 1 0.000103186 -0.000030597 -0.000219287 10 8 -0.001129202 0.000933473 -0.000205122 11 6 0.000550154 -0.000958610 -0.000511967 12 6 0.000092811 -0.000250983 -0.000053946 13 6 0.000162362 0.000437825 0.000191450 14 7 0.000268814 0.000004294 0.000144694 15 6 0.000063896 -0.000144442 -0.000026197 16 1 -0.000032182 0.000181272 -0.000162720 17 1 -0.000270681 -0.000184509 0.000116232 18 1 0.000156394 0.000038330 0.000110573 19 1 0.000170475 0.000074806 0.000022598 20 1 -0.000293066 0.000052435 0.000221364 21 1 0.000049390 -0.000071973 -0.000178007 22 1 0.000035017 -0.000058865 -0.000161160 23 1 -0.000328694 0.000084739 0.000036475 24 1 -0.000171163 0.000059489 0.000212557 25 6 -0.000496831 0.000352704 -0.000152754 26 6 -0.000129908 0.000028252 0.000193326 27 6 0.000077198 -0.000136908 0.000089147 28 6 -0.000044375 -0.000106484 0.000054053 29 6 0.000016724 0.000233050 -0.000029108 30 6 0.000220776 -0.000057680 -0.000102981 31 1 0.000144162 0.000226544 -0.000147750 32 1 0.000273391 0.000058961 -0.000076962 33 1 0.000181977 -0.000176339 0.000003255 34 1 -0.000050843 -0.000260703 0.000070119 35 1 -0.000215092 -0.000031757 -0.000026297 36 1 -0.000049467 -0.000053885 -0.000338391 37 1 -0.000244655 0.000021306 0.000301692 38 9 0.000197131 -0.000558261 -0.000183336 39 9 0.000241130 0.000662153 0.000034947 40 9 -0.000426064 0.000238355 0.000020973 ------------------------------------------------------------------- Cartesian Forces: Max 0.001129202 RMS 0.000281660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000848564 RMS 0.000207245 Search for a local minimum. Step number 5 out of a maximum of 216 All quantities 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 DE= -2.18D-04 DEPred=-2.14D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.15D-01 DXNew= 1.8488D+00 1.2446D+00 Trust test= 1.02D+00 RLast= 4.15D-01 DXMaxT set to 1.24D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00188 0.00237 0.00454 0.00632 0.00979 Eigenvalues --- 0.01054 0.01339 0.01709 0.01893 0.01995 Eigenvalues --- 0.02665 0.02778 0.02789 0.02809 0.02814 Eigenvalues --- 0.02820 0.02830 0.02831 0.02835 0.02837 Eigenvalues --- 0.02842 0.02847 0.02850 0.02852 0.02854 Eigenvalues --- 0.02857 0.03029 0.03333 0.04459 0.04728 Eigenvalues --- 0.04771 0.05510 0.05619 0.07089 0.07701 Eigenvalues --- 0.08132 0.08484 0.09164 0.10708 0.10971 Eigenvalues --- 0.11161 0.12325 0.12845 0.15858 0.15946 Eigenvalues --- 0.15996 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16015 0.16272 Eigenvalues --- 0.17656 0.19939 0.21844 0.21937 0.21996 Eigenvalues --- 0.22001 0.22003 0.22928 0.23462 0.23476 Eigenvalues --- 0.23746 0.24535 0.24959 0.24988 0.25000 Eigenvalues --- 0.25012 0.25242 0.26061 0.28223 0.28858 Eigenvalues --- 0.30714 0.31766 0.31871 0.31895 0.31948 Eigenvalues --- 0.32030 0.32059 0.32071 0.32226 0.32612 Eigenvalues --- 0.33024 0.33110 0.33166 0.33238 0.33252 Eigenvalues --- 0.33261 0.33297 0.33326 0.34348 0.37964 Eigenvalues --- 0.38530 0.41675 0.44333 0.47120 0.47165 Eigenvalues --- 0.48137 0.50167 0.50301 0.50330 0.50431 Eigenvalues --- 0.50803 0.55694 0.55832 0.56126 0.56293 Eigenvalues --- 0.56531 0.56695 0.56813 0.58240 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.08628701D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.04789 -0.07336 0.02547 Iteration 1 RMS(Cart)= 0.03125859 RMS(Int)= 0.00026623 Iteration 2 RMS(Cart)= 0.00046198 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83969 -0.00036 -0.00022 -0.00033 -0.00055 2.83914 R2 2.56243 -0.00049 0.00004 -0.00097 -0.00093 2.56151 R3 2.55856 -0.00061 -0.00001 -0.00072 -0.00073 2.55782 R4 2.55611 -0.00044 -0.00002 -0.00022 -0.00024 2.55587 R5 2.64121 -0.00019 -0.00009 -0.00043 -0.00052 2.64069 R6 2.64286 -0.00027 -0.00006 -0.00043 -0.00049 2.64237 R7 2.63200 -0.00044 -0.00008 -0.00060 -0.00069 2.63132 R8 2.05110 -0.00036 0.00000 -0.00065 -0.00065 2.05045 R9 2.64610 -0.00009 -0.00003 -0.00003 -0.00006 2.64604 R10 2.05218 -0.00021 0.00000 -0.00039 -0.00040 2.05178 R11 2.64322 -0.00024 -0.00002 -0.00016 -0.00018 2.64304 R12 2.59781 -0.00038 -0.00009 -0.00064 -0.00073 2.59708 R13 2.63071 -0.00048 -0.00010 -0.00079 -0.00089 2.62983 R14 2.05023 -0.00020 0.00001 -0.00031 -0.00030 2.04993 R15 2.05193 -0.00034 -0.00001 -0.00066 -0.00067 2.05125 R16 2.74173 -0.00046 0.00000 0.00017 0.00017 2.74190 R17 2.89520 0.00022 0.00000 0.00093 0.00093 2.89612 R18 2.07649 -0.00021 0.00001 -0.00066 -0.00065 2.07584 R19 2.86932 0.00011 -0.00011 0.00014 0.00002 2.86934 R20 2.89008 0.00063 -0.00019 0.00131 0.00112 2.89120 R21 2.07638 -0.00007 0.00006 0.00008 0.00014 2.07652 R22 2.07067 -0.00029 -0.00001 -0.00060 -0.00061 2.07006 R23 2.76048 0.00030 -0.00006 0.00057 0.00051 2.76099 R24 2.07924 -0.00032 -0.00007 -0.00039 -0.00046 2.07878 R25 2.09106 -0.00010 0.00005 -0.00011 -0.00006 2.09100 R26 2.75687 -0.00009 -0.00004 -0.00015 -0.00020 2.75668 R27 1.92644 -0.00015 -0.00007 -0.00020 -0.00026 1.92618 R28 2.06977 -0.00022 -0.00001 -0.00042 -0.00043 2.06933 R29 2.07335 -0.00034 -0.00005 -0.00059 -0.00064 2.07271 R30 2.09118 -0.00005 0.00003 -0.00010 -0.00008 2.09110 R31 2.64363 -0.00035 -0.00005 -0.00046 -0.00051 2.64312 R32 2.65106 -0.00058 -0.00007 -0.00088 -0.00094 2.65011 R33 2.64061 -0.00040 -0.00006 -0.00059 -0.00065 2.63996 R34 2.05637 -0.00020 0.00000 -0.00030 -0.00030 2.05607 R35 2.63580 -0.00029 -0.00005 -0.00043 -0.00049 2.63531 R36 2.05434 -0.00027 -0.00002 -0.00045 -0.00047 2.05387 R37 2.64253 -0.00043 -0.00006 -0.00061 -0.00067 2.64186 R38 2.05423 -0.00025 -0.00001 -0.00043 -0.00044 2.05379 R39 2.63380 -0.00019 -0.00007 -0.00036 -0.00043 2.63337 R40 2.05478 -0.00029 -0.00001 -0.00050 -0.00051 2.05427 R41 2.05439 -0.00029 0.00000 -0.00061 -0.00061 2.05378 A1 1.95203 0.00049 0.00003 0.00098 0.00101 1.95304 A2 1.95057 0.00023 -0.00009 0.00151 0.00142 1.95200 A3 1.95666 0.00017 -0.00021 0.00134 0.00113 1.95778 A4 1.86016 -0.00047 0.00023 -0.00234 -0.00210 1.85805 A5 1.86437 -0.00043 0.00017 -0.00215 -0.00198 1.86238 A6 1.87443 -0.00006 -0.00010 0.00031 0.00020 1.87463 A7 2.10277 -0.00009 -0.00008 -0.00034 -0.00042 2.10235 A8 2.08690 0.00034 0.00000 0.00135 0.00136 2.08826 A9 2.09266 -0.00024 0.00007 -0.00094 -0.00087 2.09179 A10 2.09636 0.00016 -0.00003 0.00077 0.00074 2.09709 A11 2.09040 0.00006 0.00002 0.00013 0.00015 2.09056 A12 2.09621 -0.00022 0.00001 -0.00092 -0.00091 2.09530 A13 2.09258 0.00005 0.00000 0.00022 0.00022 2.09280 A14 2.10116 -0.00030 -0.00008 -0.00178 -0.00186 2.09931 A15 2.08915 0.00025 0.00007 0.00156 0.00164 2.09079 A16 2.09494 -0.00026 -0.00002 -0.00116 -0.00117 2.09376 A17 2.11615 0.00085 0.00016 0.00415 0.00432 2.12047 A18 2.07005 -0.00059 -0.00016 -0.00306 -0.00322 2.06683 A19 2.09276 0.00017 0.00002 0.00081 0.00084 2.09360 A20 2.07469 0.00005 -0.00002 -0.00009 -0.00011 2.07459 A21 2.11572 -0.00022 -0.00001 -0.00073 -0.00073 2.11499 A22 2.09702 0.00011 -0.00005 0.00028 0.00023 2.09725 A23 2.09095 0.00003 0.00002 0.00002 0.00004 2.09099 A24 2.09522 -0.00014 0.00003 -0.00030 -0.00027 2.09494 A25 2.04817 0.00067 -0.00008 0.00344 0.00336 2.05153 A26 1.83697 -0.00003 -0.00022 0.00022 0.00000 1.83697 A27 1.89932 0.00013 0.00016 0.00158 0.00174 1.90107 A28 1.93150 0.00001 -0.00023 0.00005 -0.00018 1.93132 A29 1.90044 -0.00006 0.00025 -0.00046 -0.00021 1.90023 A30 1.99497 -0.00003 -0.00010 -0.00101 -0.00111 1.99385 A31 1.89818 -0.00002 0.00016 -0.00025 -0.00009 1.89809 A32 1.98747 0.00012 0.00004 0.00136 0.00139 1.98887 A33 1.89481 -0.00007 0.00016 -0.00093 -0.00077 1.89404 A34 1.89037 -0.00011 -0.00003 -0.00104 -0.00106 1.88930 A35 1.91675 0.00005 -0.00028 0.00006 -0.00022 1.91653 A36 1.90353 0.00004 0.00017 0.00149 0.00166 1.90519 A37 1.86700 -0.00005 -0.00006 -0.00111 -0.00118 1.86582 A38 1.92669 0.00013 -0.00009 0.00064 0.00055 1.92724 A39 1.91108 0.00007 -0.00022 -0.00040 -0.00062 1.91046 A40 1.92278 -0.00014 0.00017 0.00018 0.00035 1.92313 A41 1.87710 -0.00017 -0.00027 -0.00068 -0.00096 1.87615 A42 1.96820 0.00016 0.00027 0.00068 0.00096 1.96915 A43 1.85551 -0.00005 0.00012 -0.00052 -0.00040 1.85511 A44 1.97009 0.00021 0.00000 0.00100 0.00100 1.97109 A45 1.89599 -0.00001 -0.00016 0.00069 0.00053 1.89652 A46 1.90163 -0.00008 0.00005 0.00042 0.00046 1.90209 A47 1.91041 0.00009 0.00003 0.00038 0.00042 1.91082 A48 1.90842 -0.00014 -0.00009 -0.00037 -0.00046 1.90796 A49 1.99516 0.00028 0.00001 0.00072 0.00073 1.99589 A50 1.87940 -0.00004 -0.00002 -0.00045 -0.00048 1.87893 A51 1.89086 -0.00016 0.00004 -0.00033 -0.00029 1.89057 A52 1.87606 -0.00005 0.00003 -0.00003 0.00000 1.87606 A53 2.10613 0.00016 0.00003 0.00060 0.00062 2.10675 A54 2.10305 -0.00019 -0.00005 -0.00076 -0.00081 2.10223 A55 2.07400 0.00004 0.00002 0.00015 0.00017 2.07417 A56 2.10748 -0.00002 -0.00002 -0.00016 -0.00018 2.10730 A57 2.08607 0.00005 0.00003 0.00037 0.00040 2.08648 A58 2.08963 -0.00003 -0.00001 -0.00021 -0.00022 2.08941 A59 2.09416 0.00004 0.00001 0.00015 0.00016 2.09432 A60 2.09119 -0.00003 -0.00001 -0.00013 -0.00014 2.09105 A61 2.09780 -0.00001 0.00000 -0.00002 -0.00002 2.09778 A62 2.08917 -0.00006 0.00000 -0.00017 -0.00018 2.08900 A63 2.09747 0.00003 0.00001 0.00008 0.00009 2.09756 A64 2.09653 0.00003 -0.00001 0.00009 0.00008 2.09661 A65 2.09751 0.00000 0.00000 0.00009 0.00009 2.09760 A66 2.09448 0.00001 -0.00001 -0.00006 -0.00007 2.09441 A67 2.09120 -0.00001 0.00001 -0.00003 -0.00002 2.09117 A68 2.10399 0.00001 -0.00001 -0.00006 -0.00007 2.10392 A69 2.08442 -0.00011 -0.00004 -0.00095 -0.00099 2.08343 A70 2.09469 0.00010 0.00005 0.00102 0.00106 2.09575 D1 -1.66679 0.00002 0.00083 0.01499 0.01582 -1.65097 D2 1.43042 0.00011 0.00079 0.01664 0.01743 1.44785 D3 2.53237 0.00014 0.00057 0.01626 0.01683 2.54920 D4 -0.65360 0.00023 0.00053 0.01791 0.01844 -0.63516 D5 0.42683 -0.00006 0.00091 0.01385 0.01476 0.44159 D6 -2.75914 0.00003 0.00087 0.01550 0.01637 -2.74277 D7 3.09933 0.00007 -0.00013 0.00067 0.00054 3.09987 D8 -0.06473 0.00008 -0.00024 -0.00011 -0.00035 -0.06509 D9 0.00227 -0.00004 -0.00009 -0.00105 -0.00113 0.00113 D10 3.12139 -0.00003 -0.00020 -0.00183 -0.00203 3.11936 D11 -3.09145 -0.00005 0.00017 -0.00029 -0.00013 -3.09157 D12 0.05219 -0.00006 0.00021 0.00006 0.00027 0.05246 D13 0.00603 0.00004 0.00012 0.00136 0.00149 0.00751 D14 -3.13352 0.00004 0.00016 0.00172 0.00188 -3.13164 D15 -0.01009 0.00000 -0.00005 -0.00055 -0.00060 -0.01069 D16 3.10551 0.00000 0.00000 -0.00046 -0.00047 3.10504 D17 -3.12914 -0.00001 0.00006 0.00022 0.00028 -3.12885 D18 -0.01354 -0.00002 0.00011 0.00030 0.00041 -0.01312 D19 0.00969 0.00003 0.00015 0.00182 0.00197 0.01166 D20 3.08153 0.00001 0.00001 0.00059 0.00060 3.08213 D21 -3.10609 0.00004 0.00011 0.00179 0.00189 -3.10420 D22 -0.03425 0.00002 -0.00003 0.00056 0.00052 -0.03372 D23 -0.00143 -0.00002 -0.00012 -0.00150 -0.00162 -0.00305 D24 3.13491 -0.00003 -0.00009 -0.00158 -0.00168 3.13323 D25 -3.07510 -0.00006 0.00000 -0.00059 -0.00059 -3.07569 D26 0.06124 -0.00006 0.00003 -0.00067 -0.00065 0.06059 D27 1.11763 -0.00058 -0.00166 -0.03727 -0.03893 1.07870 D28 -2.09274 -0.00058 -0.00179 -0.03841 -0.04021 -2.13294 D29 -0.00642 -0.00001 -0.00002 -0.00009 -0.00011 -0.00653 D30 3.13312 0.00000 -0.00006 -0.00044 -0.00050 3.13262 D31 3.14055 -0.00001 -0.00005 -0.00001 -0.00006 3.14049 D32 -0.00310 0.00000 -0.00009 -0.00036 -0.00045 -0.00354 D33 -2.80369 0.00001 0.00045 0.00509 0.00553 -2.79815 D34 -0.76901 -0.00001 0.00070 0.00542 0.00612 -0.76289 D35 1.31580 0.00006 0.00085 0.00614 0.00699 1.32280 D36 3.05753 0.00004 -0.00074 -0.00605 -0.00679 3.05074 D37 -1.08464 0.00013 -0.00096 -0.00574 -0.00669 -1.09133 D38 0.93672 -0.00003 -0.00096 -0.00809 -0.00906 0.92767 D39 1.02362 -0.00007 -0.00093 -0.00779 -0.00871 1.01491 D40 -3.11855 0.00002 -0.00114 -0.00747 -0.00861 -3.12716 D41 -1.09719 -0.00013 -0.00115 -0.00983 -0.01098 -1.10816 D42 -1.10272 0.00002 -0.00124 -0.00644 -0.00768 -1.11040 D43 1.03830 0.00011 -0.00146 -0.00612 -0.00758 1.03072 D44 3.05966 -0.00005 -0.00147 -0.00848 -0.00994 3.04971 D45 -2.24480 -0.00016 -0.00242 -0.02703 -0.02945 -2.27425 D46 0.89920 -0.00010 -0.00214 -0.02202 -0.02417 0.87504 D47 1.96829 -0.00011 -0.00190 -0.02667 -0.02857 1.93972 D48 -1.17090 -0.00006 -0.00162 -0.02166 -0.02329 -1.19418 D49 -0.15929 -0.00001 -0.00227 -0.02521 -0.02747 -0.18677 D50 2.98471 0.00005 -0.00199 -0.02020 -0.02219 2.96252 D51 -3.08196 0.00017 -0.00244 0.00248 0.00004 -3.08192 D52 -1.01860 0.00008 -0.00296 0.00178 -0.00118 -1.01978 D53 1.01613 -0.00002 -0.00285 0.00102 -0.00183 1.01430 D54 1.07228 0.00015 -0.00246 0.00269 0.00022 1.07251 D55 3.13564 0.00006 -0.00298 0.00199 -0.00100 3.13464 D56 -1.11282 -0.00005 -0.00287 0.00123 -0.00164 -1.11446 D57 -0.96847 0.00015 -0.00232 0.00314 0.00081 -0.96766 D58 1.09488 0.00006 -0.00285 0.00244 -0.00041 1.09448 D59 3.12962 -0.00004 -0.00273 0.00168 -0.00106 3.12856 D60 -3.11515 -0.00005 0.00009 -0.00245 -0.00236 -3.11751 D61 -1.00411 -0.00002 0.00004 -0.00080 -0.00076 -1.00487 D62 1.08398 -0.00011 0.00057 -0.00191 -0.00134 1.08264 D63 -3.08817 -0.00008 0.00052 -0.00026 0.00026 -3.08791 D64 -0.95609 -0.00003 0.00045 -0.00124 -0.00079 -0.95688 D65 1.15494 0.00000 0.00040 0.00042 0.00081 1.15575 D66 3.08152 0.00006 -0.00034 -0.00180 -0.00214 3.07938 D67 -1.14674 -0.00002 -0.00041 -0.00234 -0.00274 -1.14949 D68 0.95708 0.00000 -0.00043 -0.00216 -0.00258 0.95450 D69 0.97370 -0.00001 -0.00017 -0.00361 -0.00378 0.96991 D70 3.02862 -0.00009 -0.00023 -0.00415 -0.00439 3.02423 D71 -1.15074 -0.00007 -0.00026 -0.00397 -0.00423 -1.15497 D72 -3.12758 0.00008 0.00034 0.00546 0.00580 -3.12178 D73 0.01572 0.00009 0.00034 0.00604 0.00638 0.02211 D74 0.01164 0.00003 0.00006 0.00053 0.00059 0.01224 D75 -3.12823 0.00004 0.00007 0.00111 0.00118 -3.12706 D76 3.13199 -0.00008 -0.00034 -0.00536 -0.00570 3.12629 D77 -0.02397 -0.00007 -0.00036 -0.00536 -0.00571 -0.02968 D78 -0.00724 -0.00003 -0.00006 -0.00044 -0.00051 -0.00775 D79 3.11998 -0.00002 -0.00008 -0.00044 -0.00053 3.11946 D80 -0.00783 -0.00001 -0.00002 -0.00017 -0.00018 -0.00801 D81 -3.14130 0.00000 -0.00001 0.00018 0.00017 -3.14113 D82 3.13204 -0.00002 -0.00003 -0.00074 -0.00077 3.13128 D83 -0.00142 0.00000 -0.00002 -0.00040 -0.00042 -0.00184 D84 -0.00055 -0.00001 -0.00003 -0.00029 -0.00032 -0.00087 D85 -3.13631 0.00001 0.00003 0.00018 0.00021 -3.13610 D86 3.13289 -0.00002 -0.00003 -0.00064 -0.00067 3.13221 D87 -0.00287 -0.00001 0.00002 -0.00016 -0.00015 -0.00302 D88 0.00491 0.00001 0.00003 0.00038 0.00041 0.00532 D89 -3.13470 0.00001 0.00009 0.00065 0.00075 -3.13395 D90 3.14067 0.00000 -0.00003 -0.00009 -0.00012 3.14055 D91 0.00106 0.00000 0.00004 0.00018 0.00022 0.00128 D92 -0.00096 0.00001 0.00002 -0.00001 0.00001 -0.00095 D93 -3.12811 0.00000 0.00004 0.00000 0.00004 -3.12806 D94 3.13865 0.00001 -0.00005 -0.00028 -0.00033 3.13832 D95 0.01151 0.00000 -0.00003 -0.00027 -0.00029 0.01121 Item Value Threshold Converged? Maximum Force 0.000849 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.155914 0.001800 NO RMS Displacement 0.031294 0.001200 NO Predicted change in Energy=-4.544523D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036724 -0.241733 -0.070950 2 6 0 0.012450 -0.238280 1.430651 3 6 0 1.209871 0.029161 2.099504 4 6 0 1.237721 0.079840 3.490735 5 6 0 0.060419 -0.125015 4.220547 6 6 0 -1.138179 -0.393915 3.551790 7 6 0 -1.159893 -0.453929 2.161609 8 1 0 -2.087719 -0.670787 1.641636 9 1 0 -2.038017 -0.557505 4.135115 10 8 0 0.062798 -0.150815 5.594621 11 6 0 0.482459 1.052909 6.287585 12 6 0 0.862564 0.593555 7.699415 13 6 0 1.459208 1.699037 8.572741 14 7 0 1.866933 1.160951 9.868466 15 6 0 2.415521 2.177736 10.759090 16 1 0 2.642370 1.727742 11.731285 17 1 0 3.355674 2.557453 10.340798 18 1 0 1.750307 3.046405 10.924580 19 1 0 1.056063 0.732851 10.313630 20 1 0 2.357923 2.105780 8.085953 21 1 0 0.746889 2.540999 8.662547 22 1 0 -0.031927 0.178158 8.183971 23 1 0 1.585780 -0.224426 7.610930 24 1 0 1.376326 1.455826 5.792269 25 6 0 -0.613083 2.103481 6.247671 26 6 0 -0.331151 3.414719 5.850842 27 6 0 -1.333636 4.387574 5.836415 28 6 0 -2.634671 4.053624 6.211306 29 6 0 -2.928700 2.743137 6.599397 30 6 0 -1.925503 1.776104 6.617870 31 1 0 -2.158595 0.754930 6.907754 32 1 0 -3.942668 2.475596 6.885777 33 1 0 -3.417989 4.806861 6.196307 34 1 0 -1.097819 5.401787 5.524917 35 1 0 0.680243 3.677988 5.548230 36 1 0 2.173233 0.253797 4.013635 37 1 0 2.123006 0.175811 1.532037 38 9 0 -0.428044 0.957594 -0.566771 39 9 0 -0.914487 -1.157096 -0.543940 40 9 0 1.168485 -0.515119 -0.620503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502410 0.000000 3 C 2.517589 1.397392 0.000000 4 C 3.796475 2.417941 1.392433 0.000000 5 C 4.294183 2.792606 2.417402 1.400225 0.000000 6 C 3.789539 2.418140 2.793110 2.423443 1.398635 7 C 2.508158 1.398282 2.419300 2.792855 2.415900 8 H 2.706218 2.154597 3.402010 3.878294 3.400463 9 H 4.668605 3.408878 3.877714 3.398808 2.144244 10 O 5.667174 4.165192 3.682935 2.420739 1.374318 11 C 6.509732 5.047562 4.372323 3.056084 2.416251 12 C 7.866702 6.380599 5.638986 4.256481 3.641744 13 C 8.984308 7.540275 6.689802 5.338317 4.921927 14 N 10.216820 8.751781 7.878416 6.499242 6.067634 15 C 11.364731 9.931347 9.003244 7.656198 7.321319 16 H 12.261694 10.811327 9.884758 8.520286 8.155389 17 H 11.302580 9.918871 8.883449 7.586017 7.450625 18 H 11.614948 10.195293 9.342259 8.020306 7.606424 19 H 10.487302 8.996640 8.245648 6.856480 6.233210 20 H 8.819309 7.435651 6.439561 5.145416 5.019595 21 H 9.199544 7.782294 7.042529 5.748552 5.225919 22 H 8.265595 6.766293 6.211683 4.862935 3.976075 23 H 7.851376 6.377414 5.530048 4.146050 3.719046 24 H 6.265441 4.873793 3.962271 2.685071 2.588625 25 C 6.764406 5.392478 4.983298 3.888611 3.086913 26 C 6.965913 5.744610 5.282924 4.376400 3.916747 27 C 7.616392 6.528493 6.279307 5.538110 4.991781 28 C 8.041527 6.948550 6.919806 6.179634 5.356086 29 C 7.859167 6.652454 6.688982 5.840890 4.777035 30 C 7.237366 5.892423 5.770443 4.760491 3.647643 31 H 7.361928 5.974827 5.915452 4.864846 3.594358 32 H 8.428305 7.264054 7.445946 6.640963 5.467297 33 H 8.729247 7.741630 7.811997 7.165227 6.350303 34 H 8.018040 7.057341 6.776725 6.157578 5.795554 35 H 6.888645 5.721674 5.048580 4.182193 4.075507 36 H 4.670471 3.403370 2.154629 1.085757 2.156454 37 H 2.721827 2.153183 1.085053 2.151613 3.401889 38 F 1.355490 2.369355 3.264012 4.473095 4.932449 39 F 1.353542 2.366949 3.592756 4.737153 4.971516 40 F 1.352508 2.370715 2.774237 4.154642 4.981541 6 7 8 9 10 6 C 0.000000 7 C 1.391645 0.000000 8 H 2.151040 1.085477 0.000000 9 H 1.084776 2.162535 2.496546 0.000000 10 O 2.382142 3.656832 4.530032 2.590169 0.000000 11 C 3.493471 4.689516 5.582274 3.685018 1.450953 12 C 4.709657 5.987892 6.855613 4.737356 2.371470 13 C 6.028002 7.252418 8.138610 6.084002 3.773740 14 N 7.165801 8.435944 9.309956 7.146540 4.820932 15 C 8.437260 9.676050 10.560362 8.437570 6.134264 16 H 9.257328 10.525949 11.398584 9.210330 6.916778 17 H 8.660019 9.816207 10.757672 8.792347 6.379965 18 H 8.633492 9.874780 10.710790 8.569504 6.440370 19 H 7.197693 8.530789 9.330437 7.029395 4.902702 20 H 6.247387 7.350170 8.306761 6.482784 4.070203 21 H 6.187652 7.407267 8.224583 6.152566 4.138359 22 H 4.796683 6.159601 6.910075 4.578081 2.611883 23 H 4.891349 6.106267 7.023269 5.032309 2.527923 24 H 3.842398 4.822993 5.809462 4.296207 2.084638 25 C 3.712208 4.851315 5.575543 3.684315 2.442364 26 C 4.521352 5.409593 6.123260 4.651416 3.596370 27 C 5.302862 6.080669 6.614517 5.276777 4.754521 28 C 5.393803 6.236430 6.595537 5.092060 5.033284 29 C 4.725989 5.748381 6.077954 4.214290 4.281775 30 C 3.837930 5.041575 5.547657 3.409173 2.951847 31 H 3.691015 4.998464 5.456162 3.069943 2.734828 32 H 5.216773 6.216407 6.390742 4.515920 4.960734 33 H 6.264110 7.003835 7.247018 5.910098 6.087402 34 H 6.122501 6.753156 7.275709 6.191016 5.673031 35 H 4.885982 5.650490 6.467993 5.227354 3.878547 36 H 3.405625 3.878222 4.963562 4.290408 2.667801 37 H 3.878056 3.401523 4.296387 4.962648 4.566807 38 F 4.392426 3.157856 3.206744 5.195697 6.279510 39 F 4.172228 2.806183 2.527788 4.849267 6.296794 40 F 4.769006 3.628392 3.967917 5.735796 6.323213 11 12 13 14 15 11 C 0.000000 12 C 1.532563 0.000000 13 C 2.567773 1.529958 0.000000 14 N 3.840723 2.456721 1.461054 0.000000 15 C 4.999633 3.779275 2.433888 1.458771 0.000000 16 H 5.895294 4.550831 3.372996 2.095865 1.095043 17 H 5.191104 4.129092 2.731207 2.095153 1.096832 18 H 5.204152 4.148042 2.726039 2.164236 1.106563 19 H 4.079277 2.625065 2.031437 1.019290 2.033287 20 H 2.803575 2.161558 1.100041 2.076324 2.674726 21 H 2.815098 2.175670 1.106509 2.147852 2.704031 22 H 2.150829 1.098847 2.165110 2.721962 4.076709 23 H 2.144795 1.095429 2.154254 2.663604 4.045957 24 H 1.098489 2.155149 2.792319 4.116191 5.125465 25 C 1.518390 2.562220 3.140687 4.488764 5.434230 26 C 2.535913 3.577869 3.682076 5.104150 5.758927 27 C 3.823839 4.763259 4.745069 6.075538 6.570562 28 C 4.327425 5.139766 5.280179 6.481266 7.050229 29 C 3.819699 4.494933 4.923207 6.015664 6.795838 30 C 2.535820 3.215818 3.909441 5.032630 6.012945 31 H 2.729207 3.127327 4.092923 5.013536 6.146520 32 H 4.686537 5.224399 5.712194 6.661546 7.451030 33 H 5.414239 6.191479 6.252444 7.396473 7.858825 34 H 4.689529 5.629444 5.434885 6.755802 7.080581 35 H 2.734375 3.764912 3.697391 5.138886 5.693418 36 H 2.944171 3.926610 4.835700 5.932604 7.018648 37 H 5.106460 6.308706 7.234110 8.398340 9.446258 38 F 6.915221 8.374247 9.361737 10.686554 11.740943 39 F 7.314733 8.612525 9.844074 11.023966 12.246165 40 F 7.116953 8.399034 9.460588 10.644975 11.760175 16 17 18 19 20 16 H 0.000000 17 H 1.769372 0.000000 18 H 1.784775 1.776817 0.000000 19 H 2.348601 2.935664 2.491539 0.000000 20 H 3.675904 2.506760 3.051521 2.922725 0.000000 21 H 3.697484 3.102025 2.525684 2.468008 1.765589 22 H 4.704946 4.667847 4.349039 2.454965 3.071924 23 H 4.680242 4.280603 4.658936 2.915745 2.500343 24 H 6.078546 5.081390 5.386133 4.589986 2.578170 25 C 6.388206 5.719337 5.324303 4.603987 3.493732 26 C 6.802010 5.872588 5.496449 5.388252 3.733653 27 C 7.591628 6.754882 6.099087 6.254047 4.888211 28 C 7.982923 7.428019 6.515940 6.440350 5.677534 29 C 7.642259 7.316141 6.379050 5.806471 5.528513 30 C 6.856735 6.508574 5.802844 4.861765 4.540011 31 H 6.874742 6.741072 6.055185 4.683428 4.859206 32 H 8.209809 8.075251 7.003408 6.306715 6.424534 33 H 8.766123 8.253433 7.222677 7.318951 6.650396 34 H 8.124446 7.149584 6.543394 7.026375 5.418923 35 H 6.773742 5.601986 5.518068 5.614634 3.424396 36 H 7.871133 6.836519 7.465835 6.416191 4.477469 37 H 10.329709 9.207930 9.828483 8.863692 6.836211 38 F 12.698927 11.655519 11.881056 10.983451 9.162400 39 F 13.101705 12.268239 12.501900 11.195615 9.789284 40 F 12.639993 11.592007 12.095946 11.005695 9.169855 21 22 23 24 25 21 H 0.000000 22 H 2.533497 0.000000 23 H 3.075258 1.762789 0.000000 24 H 3.132457 3.055463 2.484884 0.000000 25 C 2.805810 2.791750 3.480320 2.141167 0.000000 26 C 3.135482 4.001044 4.473915 2.599263 1.398680 27 C 3.965532 4.992459 5.739550 3.992616 2.430104 28 C 4.442023 5.068029 6.170321 4.797107 2.809127 29 C 4.219882 4.181062 5.496377 4.565290 2.427952 30 C 3.450717 2.931166 4.161418 3.418519 1.402380 31 H 3.835515 2.546392 3.933693 3.772430 2.154741 32 H 5.015291 4.717778 6.195136 5.525160 3.410540 33 H 5.344407 6.069688 7.235518 5.863287 3.895946 34 H 4.629447 5.957600 6.573236 4.665134 3.411182 35 H 3.316046 4.438821 4.505948 2.341387 2.154294 36 H 5.373838 4.718067 3.676185 2.289863 4.021916 37 H 7.637538 6.992279 6.115697 4.510604 5.782672 38 F 9.437581 8.794311 8.504555 6.628829 6.912591 39 F 10.059596 8.873458 8.580391 7.226530 7.539774 40 F 9.782260 8.912934 8.247128 6.712039 7.563258 26 27 28 29 30 26 C 0.000000 27 C 1.397007 0.000000 28 C 2.417507 1.394546 0.000000 29 C 2.785430 2.414652 1.398014 0.000000 30 C 2.411504 2.789400 2.419774 1.393520 0.000000 31 H 3.395747 3.876136 3.404860 2.154325 1.086813 32 H 3.872480 3.400569 2.157763 1.087071 2.151748 33 H 3.403818 2.156352 1.086820 2.158898 3.404514 34 H 2.154634 1.086862 2.156522 3.402213 3.876233 35 H 1.088026 2.154592 3.401386 3.873418 3.398706 36 H 4.431557 5.719158 6.510329 6.238005 5.089116 37 H 5.930049 6.943701 7.718062 7.601910 6.694555 38 F 6.872598 7.320222 7.771546 7.797141 7.384538 39 F 7.882576 8.463332 8.703102 8.384280 7.804957 40 F 7.718215 8.484621 9.055994 8.917966 8.198568 31 32 33 34 35 31 H 0.000000 32 H 2.478728 0.000000 33 H 4.302369 2.487057 0.000000 34 H 4.962940 4.302058 2.487547 0.000000 35 H 4.295530 4.960452 4.299984 2.476596 0.000000 36 H 5.233718 7.112654 7.533672 6.283753 4.038451 37 H 6.896798 8.410942 8.596782 7.323089 5.520563 38 F 7.674921 8.378388 8.336417 7.570212 6.783957 39 F 7.793035 8.807215 9.341693 8.937762 7.939505 40 F 8.328094 9.560988 9.789183 8.826783 7.474877 36 37 38 39 40 36 H 0.000000 37 H 2.483331 0.000000 38 F 5.314328 3.394706 0.000000 39 F 5.682968 3.913142 2.170038 0.000000 40 F 4.803747 2.453961 2.172712 2.181001 0.000000 Stoichiometry C17H18F3NO Framework group C1[X(C17H18F3NO)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.839089 -0.266253 0.302496 2 6 0 3.396490 -0.463605 -0.067903 3 6 0 2.589318 -1.335645 0.667437 4 6 0 1.240930 -1.476311 0.349740 5 6 0 0.689886 -0.732517 -0.700856 6 6 0 1.497462 0.139596 -1.438027 7 6 0 2.846964 0.269731 -1.124043 8 1 0 3.476716 0.939936 -1.700668 9 1 0 1.053804 0.701237 -2.253175 10 8 0 -0.618863 -0.896074 -1.087088 11 6 0 -1.649159 -0.595870 -0.110545 12 6 0 -2.902790 -1.321528 -0.611125 13 6 0 -4.092161 -1.240161 0.347804 14 7 0 -5.214879 -2.021992 -0.164956 15 6 0 -6.392469 -1.956316 0.693521 16 1 0 -7.215901 -2.506925 0.226714 17 1 0 -6.169983 -2.440341 1.652302 18 1 0 -6.740875 -0.929109 0.912477 19 1 0 -5.459637 -1.672856 -1.090780 20 1 0 -3.808397 -1.667776 1.320797 21 1 0 -4.357042 -0.182935 0.538785 22 1 0 -3.182340 -0.902161 -1.587571 23 1 0 -2.646676 -2.373474 -0.777800 24 1 0 -1.355791 -1.020951 0.858949 25 6 0 -1.818192 0.904983 0.045586 26 6 0 -1.824198 1.494987 1.313720 27 6 0 -2.003232 2.872795 1.459405 28 6 0 -2.169015 3.677315 0.332452 29 6 0 -2.153916 3.098368 -0.939961 30 6 0 -1.980429 1.722994 -1.081893 31 1 0 -1.956360 1.276376 -2.072405 32 1 0 -2.275552 3.721701 -1.822222 33 1 0 -2.303415 4.750212 0.442032 34 1 0 -2.004882 3.315429 2.452048 35 1 0 -1.685634 0.872925 2.195559 36 1 0 0.619698 -2.178284 0.897620 37 1 0 3.021469 -1.919613 1.473395 38 9 0 5.010926 0.807213 1.112123 39 9 0 5.614014 -0.053121 -0.786606 40 9 0 5.348216 -1.333673 0.958760 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4814503 0.1183572 0.1048698 Standard basis: 6-31G(d) (6D, 7F) There are 366 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 688 primitive gaussians, 366 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1750.3090151182 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 4.12D-04 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-13362/379055/Gau-16304.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001200 0.000949 -0.000865 Ang= 0.20 deg. ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Petite list 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1088.13844870 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043657 -0.000165544 -0.000084544 2 6 -0.000268081 0.000082002 -0.000571792 3 6 0.000032140 -0.000075681 0.000090081 4 6 -0.000068894 0.000311188 -0.000144114 5 6 0.000687134 -0.000231668 0.000567689 6 6 0.000055409 -0.000226328 0.000119043 7 6 0.000082074 -0.000238506 0.000144225 8 1 0.000049250 0.000065866 0.000123744 9 1 -0.000000357 -0.000035448 -0.000109878 10 8 -0.000937157 0.001114437 -0.000124691 11 6 0.000477887 -0.000957104 -0.000568663 12 6 -0.000257248 -0.000270672 0.000098767 13 6 0.000290078 0.000200191 0.000059012 14 7 0.000083337 -0.000098182 -0.000016168 15 6 -0.000017230 -0.000075786 -0.000158140 16 1 -0.000036569 0.000055057 -0.000057372 17 1 -0.000082288 -0.000043401 0.000035609 18 1 0.000087281 0.000024656 0.000086181 19 1 0.000062760 0.000075611 0.000042818 20 1 -0.000162559 0.000141668 0.000122071 21 1 -0.000023918 -0.000128534 -0.000115697 22 1 0.000002134 0.000004182 -0.000166069 23 1 0.000015232 0.000086051 0.000108250 24 1 -0.000059134 0.000015251 0.000200619 25 6 -0.000291068 0.000160117 -0.000025090 26 6 0.000052928 0.000033377 0.000058288 27 6 0.000108654 -0.000021935 0.000022340 28 6 -0.000117035 -0.000072554 0.000041088 29 6 -0.000131833 0.000196634 -0.000022333 30 6 0.000169592 -0.000126570 -0.000031216 31 1 0.000048915 0.000081994 -0.000032764 32 1 0.000100109 0.000007290 -0.000014571 33 1 0.000071956 -0.000062030 0.000002263 34 1 -0.000016662 -0.000091276 0.000017252 35 1 -0.000079472 -0.000012797 -0.000008710 36 1 0.000039333 -0.000025330 -0.000268732 37 1 -0.000030048 0.000063271 0.000126986 38 9 0.000062959 0.000226995 -0.000047667 39 9 0.000118817 0.000066355 0.000231215 40 9 -0.000074766 -0.000052848 0.000270674 ------------------------------------------------------------------- Cartesian Forces: Max 0.001114437 RMS 0.000230531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000795948 RMS 0.000151684 Search for a local minimum. Step number 6 out of a maximum of 216 All quantities 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 DE= -8.21D-05 DEPred=-4.54D-05 R= 1.81D+00 TightC=F SS= 1.41D+00 RLast= 9.99D-02 DXNew= 2.0932D+00 2.9985D-01 Trust test= 1.81D+00 RLast= 9.99D-02 DXMaxT set to 1.24D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00104 0.00240 0.00261 0.00604 0.00978 Eigenvalues --- 0.01002 0.01112 0.01427 0.01877 0.01924 Eigenvalues --- 0.02662 0.02789 0.02805 0.02809 0.02816 Eigenvalues --- 0.02820 0.02830 0.02833 0.02836 0.02842 Eigenvalues --- 0.02845 0.02847 0.02851 0.02853 0.02856 Eigenvalues --- 0.02858 0.03023 0.03325 0.04482 0.04731 Eigenvalues --- 0.04880 0.05492 0.05619 0.07093 0.07704 Eigenvalues --- 0.08117 0.08514 0.09169 0.10687 0.11112 Eigenvalues --- 0.11431 0.12464 0.12800 0.15720 0.15891 Eigenvalues --- 0.15996 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16026 0.16173 Eigenvalues --- 0.17646 0.19935 0.21843 0.21922 0.21998 Eigenvalues --- 0.22002 0.22079 0.22836 0.22988 0.23476 Eigenvalues --- 0.23517 0.23814 0.24954 0.24977 0.24995 Eigenvalues --- 0.25000 0.25315 0.27838 0.28275 0.30032 Eigenvalues --- 0.30681 0.31826 0.31891 0.31945 0.32013 Eigenvalues --- 0.32042 0.32058 0.32214 0.32373 0.32925 Eigenvalues --- 0.33036 0.33157 0.33192 0.33238 0.33256 Eigenvalues --- 0.33295 0.33306 0.33366 0.34969 0.38237 Eigenvalues --- 0.38553 0.42257 0.44330 0.47117 0.47787 Eigenvalues --- 0.48766 0.50168 0.50310 0.50369 0.50435 Eigenvalues --- 0.50835 0.55687 0.55943 0.56119 0.56302 Eigenvalues --- 0.56548 0.56696 0.56856 0.63802 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.76425143D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.85192 -2.55242 -0.45132 0.15182 Iteration 1 RMS(Cart)= 0.15880556 RMS(Int)= 0.01052881 Iteration 2 RMS(Cart)= 0.05348149 RMS(Int)= 0.00107930 Iteration 3 RMS(Cart)= 0.00172101 RMS(Int)= 0.00002776 Iteration 4 RMS(Cart)= 0.00000194 RMS(Int)= 0.00002775 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83914 -0.00037 -0.00288 -0.00132 -0.00420 2.83494 R2 2.56151 0.00020 -0.00237 0.00121 -0.00116 2.56034 R3 2.55782 -0.00020 -0.00214 -0.00004 -0.00218 2.55565 R4 2.55587 -0.00016 -0.00077 0.00082 0.00005 2.55592 R5 2.64069 0.00006 -0.00202 0.00034 -0.00169 2.63900 R6 2.64237 -0.00005 -0.00178 0.00001 -0.00177 2.64060 R7 2.63132 -0.00015 -0.00246 -0.00020 -0.00266 2.62865 R8 2.05045 -0.00008 -0.00181 0.00021 -0.00160 2.04885 R9 2.64604 0.00013 -0.00034 0.00146 0.00112 2.64716 R10 2.05178 -0.00010 -0.00113 -0.00051 -0.00164 2.05014 R11 2.64304 -0.00003 -0.00065 0.00085 0.00020 2.64324 R12 2.59708 -0.00045 -0.00263 -0.00292 -0.00555 2.59153 R13 2.62983 -0.00013 -0.00312 -0.00054 -0.00366 2.62617 R14 2.04993 -0.00005 -0.00077 0.00014 -0.00063 2.04930 R15 2.05125 -0.00011 -0.00199 -0.00033 -0.00232 2.04893 R16 2.74190 -0.00080 0.00058 -0.00258 -0.00200 2.73991 R17 2.89612 0.00004 0.00263 0.00122 0.00385 2.89998 R18 2.07584 -0.00013 -0.00177 -0.00177 -0.00354 2.07231 R19 2.86934 0.00013 -0.00065 0.00097 0.00032 2.86966 R20 2.89120 0.00018 0.00200 0.00015 0.00215 2.89335 R21 2.07652 -0.00008 0.00077 -0.00002 0.00075 2.07727 R22 2.07006 -0.00006 -0.00178 0.00002 -0.00176 2.06830 R23 2.76099 -0.00001 0.00105 -0.00043 0.00062 2.76161 R24 2.07878 -0.00014 -0.00173 0.00039 -0.00134 2.07744 R25 2.09100 -0.00009 0.00015 -0.00058 -0.00043 2.09057 R26 2.75668 -0.00011 -0.00081 -0.00068 -0.00149 2.75519 R27 1.92618 -0.00006 -0.00115 0.00007 -0.00107 1.92511 R28 2.06933 -0.00008 -0.00130 -0.00020 -0.00150 2.06784 R29 2.07271 -0.00010 -0.00213 0.00032 -0.00181 2.07091 R30 2.09110 -0.00002 -0.00006 -0.00019 -0.00025 2.09085 R31 2.64312 -0.00009 -0.00175 0.00009 -0.00164 2.64148 R32 2.65011 -0.00018 -0.00310 -0.00050 -0.00358 2.64654 R33 2.63996 -0.00012 -0.00220 -0.00030 -0.00250 2.63746 R34 2.05607 -0.00007 -0.00084 -0.00001 -0.00085 2.05522 R35 2.63531 0.00002 -0.00172 0.00048 -0.00126 2.63405 R36 2.05387 -0.00009 -0.00141 -0.00001 -0.00142 2.05245 R37 2.64186 -0.00015 -0.00224 -0.00035 -0.00261 2.63925 R38 2.05379 -0.00009 -0.00128 -0.00016 -0.00143 2.05236 R39 2.63337 0.00008 -0.00167 0.00069 -0.00098 2.63239 R40 2.05427 -0.00010 -0.00153 -0.00006 -0.00159 2.05268 R41 2.05378 -0.00010 -0.00175 -0.00053 -0.00228 2.05150 A1 1.95304 0.00010 0.00302 0.00060 0.00361 1.95666 A2 1.95200 -0.00022 0.00354 -0.00104 0.00249 1.95449 A3 1.95778 -0.00038 0.00193 -0.00445 -0.00251 1.95527 A4 1.85805 0.00020 -0.00455 0.00366 -0.00090 1.85716 A5 1.86238 0.00014 -0.00465 0.00036 -0.00428 1.85810 A6 1.87463 0.00021 -0.00005 0.00135 0.00130 1.87593 A7 2.10235 -0.00015 -0.00172 -0.00220 -0.00390 2.09845 A8 2.08826 0.00032 0.00389 0.00481 0.00872 2.09698 A9 2.09179 -0.00016 -0.00206 -0.00258 -0.00465 2.08714 A10 2.09709 0.00014 0.00191 0.00280 0.00470 2.10180 A11 2.09056 0.00003 0.00055 -0.00011 0.00045 2.09101 A12 2.09530 -0.00018 -0.00254 -0.00271 -0.00524 2.09006 A13 2.09280 -0.00002 0.00066 -0.00043 0.00022 2.09302 A14 2.09931 -0.00025 -0.00575 -0.00576 -0.01150 2.08781 A15 2.09079 0.00027 0.00510 0.00617 0.01127 2.10206 A16 2.09376 -0.00014 -0.00345 -0.00254 -0.00600 2.08776 A17 2.12047 0.00077 0.01335 0.01438 0.02772 2.14819 A18 2.06683 -0.00063 -0.01017 -0.01206 -0.02223 2.04460 A19 2.09360 0.00012 0.00252 0.00229 0.00480 2.09840 A20 2.07459 0.00004 -0.00043 -0.00061 -0.00104 2.07355 A21 2.11499 -0.00016 -0.00209 -0.00168 -0.00377 2.11122 A22 2.09725 0.00006 0.00036 0.00043 0.00078 2.09803 A23 2.09099 0.00005 0.00019 0.00045 0.00065 2.09163 A24 2.09494 -0.00011 -0.00055 -0.00088 -0.00142 2.09352 A25 2.05153 0.00063 0.00914 0.01281 0.02195 2.07348 A26 1.83697 -0.00007 -0.00134 -0.00017 -0.00154 1.83544 A27 1.90107 0.00011 0.00591 0.00472 0.01064 1.91170 A28 1.93132 0.00005 -0.00192 0.00135 -0.00061 1.93072 A29 1.90023 -0.00005 0.00095 -0.00211 -0.00117 1.89905 A30 1.99385 -0.00003 -0.00383 -0.00325 -0.00710 1.98675 A31 1.89809 0.00000 0.00073 -0.00017 0.00054 1.89863 A32 1.98887 -0.00016 0.00423 -0.00114 0.00309 1.99196 A33 1.89404 -0.00002 -0.00126 -0.00249 -0.00375 1.89029 A34 1.88930 0.00009 -0.00319 0.00017 -0.00305 1.88625 A35 1.91653 0.00014 -0.00240 0.00235 -0.00004 1.91649 A36 1.90519 -0.00004 0.00581 -0.00045 0.00537 1.91055 A37 1.86582 -0.00002 -0.00375 0.00171 -0.00205 1.86377 A38 1.92724 -0.00002 0.00098 -0.00039 0.00059 1.92783 A39 1.91046 0.00012 -0.00315 0.00199 -0.00117 1.90930 A40 1.92313 -0.00012 0.00210 -0.00207 0.00003 1.92316 A41 1.87615 -0.00007 -0.00433 0.00190 -0.00243 1.87372 A42 1.96915 0.00015 0.00433 -0.00072 0.00360 1.97276 A43 1.85511 -0.00005 -0.00039 -0.00049 -0.00088 1.85423 A44 1.97109 -0.00001 0.00282 -0.00001 0.00280 1.97389 A45 1.89652 0.00004 0.00052 0.00207 0.00257 1.89909 A46 1.90209 -0.00001 0.00161 0.00106 0.00266 1.90475 A47 1.91082 -0.00002 0.00140 -0.00104 0.00036 1.91118 A48 1.90796 -0.00004 -0.00184 0.00129 -0.00054 1.90741 A49 1.99589 0.00018 0.00210 0.00074 0.00284 1.99872 A50 1.87893 0.00000 -0.00151 -0.00012 -0.00163 1.87730 A51 1.89057 -0.00009 -0.00059 -0.00089 -0.00148 1.88909 A52 1.87606 -0.00005 0.00020 -0.00001 0.00019 1.87625 A53 2.10675 -0.00005 0.00193 -0.00080 0.00096 2.10771 A54 2.10223 0.00000 -0.00263 -0.00008 -0.00287 2.09936 A55 2.07417 0.00005 0.00062 0.00080 0.00135 2.07552 A56 2.10730 -0.00003 -0.00066 -0.00065 -0.00127 2.10603 A57 2.08648 0.00003 0.00135 0.00072 0.00205 2.08852 A58 2.08941 0.00000 -0.00069 -0.00008 -0.00079 2.08862 A59 2.09432 0.00003 0.00049 0.00032 0.00082 2.09514 A60 2.09105 -0.00002 -0.00045 -0.00029 -0.00074 2.09031 A61 2.09778 -0.00001 -0.00005 -0.00004 -0.00010 2.09769 A62 2.08900 -0.00001 -0.00050 -0.00003 -0.00055 2.08845 A63 2.09756 0.00000 0.00031 -0.00016 0.00016 2.09772 A64 2.09661 0.00001 0.00018 0.00019 0.00038 2.09699 A65 2.09760 -0.00002 0.00029 -0.00005 0.00025 2.09785 A66 2.09441 0.00003 -0.00028 0.00019 -0.00010 2.09431 A67 2.09117 -0.00001 -0.00001 -0.00014 -0.00015 2.09102 A68 2.10392 -0.00001 -0.00027 -0.00040 -0.00062 2.10329 A69 2.08343 -0.00002 -0.00308 -0.00182 -0.00492 2.07851 A70 2.09575 0.00004 0.00334 0.00222 0.00554 2.10129 D1 -1.65097 0.00010 0.05043 0.05386 0.10429 -1.54669 D2 1.44785 0.00016 0.05460 0.05447 0.10908 1.55693 D3 2.54920 -0.00007 0.05174 0.04949 0.10122 2.65042 D4 -0.63516 -0.00002 0.05591 0.05010 0.10601 -0.52915 D5 0.44159 0.00008 0.04792 0.05164 0.09956 0.54114 D6 -2.74277 0.00014 0.05209 0.05225 0.10435 -2.63843 D7 3.09987 0.00004 0.00060 -0.00112 -0.00053 3.09934 D8 -0.06509 0.00007 -0.00269 -0.00186 -0.00460 -0.06968 D9 0.00113 -0.00003 -0.00372 -0.00191 -0.00562 -0.00449 D10 3.11936 0.00000 -0.00701 -0.00266 -0.00969 3.10967 D11 -3.09157 -0.00002 0.00080 0.00229 0.00308 -3.08849 D12 0.05246 -0.00006 0.00221 0.00034 0.00253 0.05499 D13 0.00751 0.00003 0.00495 0.00291 0.00786 0.01537 D14 -3.13164 0.00000 0.00636 0.00096 0.00730 -3.12434 D15 -0.01069 0.00001 -0.00205 -0.00089 -0.00298 -0.01367 D16 3.10504 0.00000 -0.00137 -0.00183 -0.00326 3.10178 D17 -3.12885 -0.00002 0.00122 -0.00018 0.00101 -3.12784 D18 -0.01312 -0.00003 0.00189 -0.00112 0.00073 -0.01239 D19 0.01166 0.00000 0.00658 0.00270 0.00927 0.02093 D20 3.08213 -0.00002 0.00176 -0.00150 0.00014 3.08227 D21 -3.10420 0.00002 0.00608 0.00381 0.00989 -3.09430 D22 -0.03372 0.00000 0.00126 -0.00039 0.00077 -0.03296 D23 -0.00305 0.00000 -0.00537 -0.00172 -0.00707 -0.01012 D24 3.13323 -0.00001 -0.00536 -0.00296 -0.00828 3.12495 D25 -3.07569 -0.00003 -0.00162 0.00129 -0.00046 -3.07616 D26 0.06059 -0.00004 -0.00161 0.00005 -0.00168 0.05891 D27 1.07870 -0.00062 -0.12161 -0.14677 -0.26836 0.81034 D28 -2.13294 -0.00063 -0.12612 -0.15056 -0.27670 -2.40964 D29 -0.00653 -0.00002 -0.00040 -0.00109 -0.00152 -0.00806 D30 3.13262 0.00001 -0.00182 0.00086 -0.00096 3.13165 D31 3.14049 -0.00001 -0.00042 0.00018 -0.00029 3.14020 D32 -0.00354 0.00002 -0.00183 0.00213 0.00027 -0.00328 D33 -2.79815 -0.00003 0.01873 0.00439 0.02311 -2.77504 D34 -0.76289 -0.00008 0.02194 0.00410 0.02604 -0.73685 D35 1.32280 0.00002 0.02538 0.00767 0.03306 1.35586 D36 3.05074 0.00000 -0.02425 0.00903 -0.01523 3.03551 D37 -1.09133 0.00006 -0.02539 0.00944 -0.01596 -1.10729 D38 0.92767 0.00008 -0.03217 0.01024 -0.02193 0.90574 D39 1.01491 -0.00007 -0.03086 0.00465 -0.02621 0.98870 D40 -3.12716 0.00000 -0.03200 0.00507 -0.02693 3.12909 D41 -1.10816 0.00002 -0.03878 0.00586 -0.03290 -1.14107 D42 -1.11040 -0.00001 -0.02990 0.00866 -0.02124 -1.13164 D43 1.03072 0.00006 -0.03103 0.00907 -0.02197 1.00875 D44 3.04971 0.00008 -0.03781 0.00986 -0.02794 3.02177 D45 -2.27425 -0.00012 -0.09946 -0.06576 -0.16520 -2.43945 D46 0.87504 -0.00009 -0.08258 -0.05279 -0.13538 0.73966 D47 1.93972 -0.00004 -0.09375 -0.06431 -0.15805 1.78167 D48 -1.19418 -0.00002 -0.07686 -0.05135 -0.12823 -1.32241 D49 -0.18677 0.00004 -0.09291 -0.05925 -0.15215 -0.33891 D50 2.96252 0.00007 -0.07602 -0.04628 -0.12232 2.84020 D51 -3.08192 0.00009 -0.01606 0.00698 -0.00908 -3.09100 D52 -1.01978 0.00006 -0.02271 0.01029 -0.01242 -1.03220 D53 1.01430 0.00000 -0.02381 0.00966 -0.01416 1.00014 D54 1.07251 0.00011 -0.01560 0.00925 -0.00635 1.06615 D55 3.13464 0.00008 -0.02225 0.01256 -0.00969 3.12495 D56 -1.11446 0.00003 -0.02336 0.01193 -0.01143 -1.12589 D57 -0.96766 0.00007 -0.01308 0.00610 -0.00698 -0.97463 D58 1.09448 0.00004 -0.01974 0.00941 -0.01031 1.08416 D59 3.12856 -0.00001 -0.02084 0.00879 -0.01205 3.11651 D60 -3.11751 0.00000 -0.00597 -0.00602 -0.01200 -3.12950 D61 -1.00487 0.00000 -0.00174 -0.00325 -0.00499 -1.00986 D62 1.08264 -0.00009 -0.00009 -0.00936 -0.00945 1.07319 D63 -3.08791 -0.00009 0.00414 -0.00658 -0.00244 -3.09035 D64 -0.95688 -0.00007 0.00068 -0.00954 -0.00887 -0.96575 D65 1.15575 -0.00007 0.00491 -0.00677 -0.00186 1.15389 D66 3.07938 0.00002 -0.00829 -0.00463 -0.01292 3.06646 D67 -1.14949 -0.00001 -0.01037 -0.00463 -0.01500 -1.16449 D68 0.95450 0.00002 -0.01005 -0.00320 -0.01324 0.94125 D69 0.96991 -0.00001 -0.01192 -0.00798 -0.01990 0.95001 D70 3.02423 -0.00004 -0.01400 -0.00798 -0.02198 3.00225 D71 -1.15497 -0.00001 -0.01367 -0.00655 -0.02023 -1.17520 D72 -3.12178 0.00003 0.01869 0.01261 0.03134 -3.09044 D73 0.02211 0.00004 0.02042 0.01408 0.03455 0.05665 D74 0.01224 0.00001 0.00207 -0.00016 0.00190 0.01414 D75 -3.12706 0.00001 0.00380 0.00132 0.00511 -3.12195 D76 3.12629 -0.00003 -0.01839 -0.01193 -0.03029 3.09600 D77 -0.02968 -0.00002 -0.01860 -0.01167 -0.03024 -0.05993 D78 -0.00775 0.00000 -0.00182 0.00080 -0.00101 -0.00876 D79 3.11946 0.00001 -0.00203 0.00107 -0.00096 3.11849 D80 -0.00801 0.00000 -0.00063 -0.00025 -0.00088 -0.00889 D81 -3.14113 0.00000 0.00041 0.00060 0.00101 -3.14013 D82 3.13128 -0.00001 -0.00237 -0.00173 -0.00408 3.12720 D83 -0.00184 0.00000 -0.00132 -0.00088 -0.00219 -0.00404 D84 -0.00087 0.00000 -0.00108 0.00004 -0.00104 -0.00191 D85 -3.13610 0.00000 0.00075 0.00014 0.00088 -3.13522 D86 3.13221 -0.00001 -0.00213 -0.00082 -0.00294 3.12927 D87 -0.00302 -0.00001 -0.00030 -0.00072 -0.00102 -0.00403 D88 0.00532 0.00000 0.00134 0.00060 0.00193 0.00725 D89 -3.13395 -0.00001 0.00273 0.00048 0.00321 -3.13074 D90 3.14055 0.00000 -0.00049 0.00050 0.00001 3.14056 D91 0.00128 0.00000 0.00090 0.00038 0.00129 0.00257 D92 -0.00095 0.00000 0.00013 -0.00103 -0.00090 -0.00186 D93 -3.12806 -0.00001 0.00039 -0.00127 -0.00087 -3.12893 D94 3.13832 0.00001 -0.00127 -0.00091 -0.00218 3.13614 D95 0.01121 0.00000 -0.00101 -0.00114 -0.00214 0.00907 Item Value Threshold Converged? Maximum Force 0.000796 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 1.032093 0.001800 NO RMS Displacement 0.200644 0.001200 NO Predicted change in Energy=-2.509665D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045906 -0.381989 -0.086615 2 6 0 -0.004544 -0.321809 1.411793 3 6 0 1.101548 0.228196 2.063152 4 6 0 1.122586 0.331841 3.450149 5 6 0 0.021965 -0.102392 4.200060 6 6 0 -1.081889 -0.661322 3.547687 7 6 0 -1.092598 -0.774517 2.162635 8 1 0 -1.946699 -1.216947 1.662275 9 1 0 -1.920162 -1.007412 4.142275 10 8 0 -0.000057 -0.093400 5.571233 11 6 0 0.456371 1.092518 6.269426 12 6 0 0.811583 0.613985 7.683581 13 6 0 1.461047 1.686291 8.562563 14 7 0 1.827231 1.128142 9.862569 15 6 0 2.437746 2.107210 10.753867 16 1 0 2.617301 1.649372 11.731380 17 1 0 3.409180 2.410541 10.347358 18 1 0 1.839439 3.025369 10.906199 19 1 0 0.991192 0.749634 10.304797 20 1 0 2.386175 2.038912 8.084720 21 1 0 0.797993 2.568326 8.641499 22 1 0 -0.105639 0.244257 8.163525 23 1 0 1.487783 -0.241819 7.592624 24 1 0 1.363918 1.475304 5.787343 25 6 0 -0.608122 2.175036 6.237266 26 6 0 -0.260078 3.514378 6.040005 27 6 0 -1.232841 4.514718 6.071364 28 6 0 -2.568684 4.182467 6.290520 29 6 0 -2.926856 2.845312 6.475750 30 6 0 -1.953407 1.849220 6.450372 31 1 0 -2.229720 0.807687 6.582276 32 1 0 -3.967592 2.579216 6.636869 33 1 0 -3.328420 4.958334 6.309503 34 1 0 -0.946281 5.550590 5.914874 35 1 0 0.778489 3.779015 5.855161 36 1 0 2.003479 0.726898 3.945064 37 1 0 1.960041 0.553275 1.486250 38 9 0 -0.576891 0.740997 -0.627580 39 9 0 -0.799318 -1.413306 -0.531266 40 9 0 1.188076 -0.519341 -0.623060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500187 0.000000 3 C 2.512065 1.396500 0.000000 4 C 3.792576 2.419210 1.391024 0.000000 5 C 4.296320 2.797012 2.416850 1.400818 0.000000 6 C 3.789385 2.416192 2.786123 2.419834 1.398744 7 C 2.511727 1.397344 2.414458 2.790836 2.417664 8 H 2.714552 2.153133 3.397197 3.875017 3.399738 9 H 4.667708 3.405168 3.870427 3.395726 2.143421 10 O 5.665389 4.165709 3.691015 2.437244 1.371380 11 C 6.544135 5.080291 4.342355 2.995128 2.428743 12 C 7.880558 6.393520 5.641111 4.254206 3.643022 13 C 9.019810 7.570596 6.670654 5.299609 4.929683 14 N 10.235986 8.767747 7.884633 6.499981 6.069367 15 C 11.396521 9.956870 8.991366 7.630588 7.326031 16 H 12.283489 10.828366 9.888978 8.517561 8.156300 17 H 11.340354 9.948044 8.872197 7.557843 7.455021 18 H 11.662185 10.234628 9.304200 7.960002 7.619606 19 H 10.504170 9.012491 8.258861 6.868625 6.239645 20 H 8.862646 7.471044 6.417807 5.098038 5.026456 21 H 9.251838 7.827235 6.988778 5.661920 5.240357 22 H 8.274090 6.776174 6.218691 4.871562 3.980642 23 H 7.832149 6.358939 5.562837 4.197922 3.698318 24 H 6.319852 4.924200 3.936206 2.613087 2.609489 25 C 6.844409 5.466601 4.912880 3.763076 3.119919 26 C 7.263815 6.016807 5.335576 4.329856 4.067673 27 C 7.956586 6.827321 6.315806 5.469484 5.137511 28 C 8.238114 7.117956 6.854013 6.043219 5.426002 29 C 7.860024 6.649377 6.522910 5.645332 4.750080 30 C 7.165826 5.822260 5.586428 4.556919 3.574184 31 H 7.117478 5.741173 5.644080 4.612441 3.401953 32 H 8.327881 7.170992 7.220967 6.412160 5.389400 33 H 8.955684 7.931937 7.747923 7.027930 6.425401 34 H 8.486698 7.459871 6.881660 6.131102 5.986175 35 H 7.300567 6.097001 5.204999 4.217285 4.286841 36 H 4.656614 3.398442 2.145642 1.084889 2.163133 37 H 2.715225 2.151955 1.084206 2.146454 3.398647 38 F 1.354875 2.369848 3.212500 4.436610 4.937209 39 F 1.352391 2.366117 3.610931 4.752991 4.977795 40 F 1.352535 2.366852 2.789630 4.161711 4.979573 6 7 8 9 10 6 C 0.000000 7 C 1.389711 0.000000 8 H 2.147416 1.084248 0.000000 9 H 1.084442 2.158257 2.488977 0.000000 10 O 2.363817 3.643639 4.509071 2.562058 0.000000 11 C 3.584698 4.769786 5.686318 3.818689 1.449897 12 C 4.724114 6.002889 6.871430 4.757331 2.370900 13 C 6.093175 7.316813 8.225296 6.182844 3.774941 14 N 7.179338 8.451893 9.326672 7.164169 4.821485 15 C 8.484199 9.725068 10.626873 8.509135 6.135574 16 H 9.273410 10.545116 11.420716 9.232637 6.916301 17 H 8.708706 9.869159 10.829348 8.864951 6.379968 18 H 8.733472 9.974261 10.852751 8.726316 6.447660 19 H 7.207426 8.541663 9.337656 7.038456 4.909165 20 H 6.316913 7.422152 8.403703 6.585401 4.069211 21 H 6.317555 7.531575 8.400667 6.357460 4.141039 22 H 4.804071 6.166253 6.913094 4.585807 2.616321 23 H 4.810479 6.035471 6.922108 4.909698 2.514303 24 H 3.945022 4.922872 5.935031 4.433430 2.089967 25 C 3.937412 5.053434 5.850460 4.029691 2.441136 26 C 4.931884 5.841378 6.662930 5.177242 3.647385 27 C 5.760479 6.578285 7.266474 5.889627 4.796315 28 C 5.761596 6.617398 7.138711 5.654236 5.039668 29 C 4.926858 5.922045 6.374339 4.615411 4.245036 30 C 3.935473 5.099968 5.685710 3.672706 2.891753 31 H 3.561493 4.830077 5.327819 3.056799 2.608747 32 H 5.326483 6.287439 6.575823 4.824819 4.900999 33 H 6.652448 7.420309 7.851113 6.501553 6.094510 34 H 6.649046 7.355792 8.055122 6.862794 5.733066 35 H 5.338729 6.153890 7.068704 5.755569 3.960095 36 H 3.406547 3.875177 4.959191 4.294378 2.707670 37 H 3.870156 3.396930 4.292702 4.954410 4.576818 38 F 4.433326 3.216836 3.309585 5.254790 6.281261 39 F 4.157305 2.784092 2.483277 4.823175 6.294558 40 F 4.750583 3.609251 3.941602 5.710322 6.321579 11 12 13 14 15 11 C 0.000000 12 C 1.534602 0.000000 13 C 2.573017 1.531096 0.000000 14 N 3.845934 2.458433 1.461382 0.000000 15 C 5.006562 3.781638 2.435760 1.457983 0.000000 16 H 5.900224 4.551629 3.373379 2.094837 1.094251 17 H 5.204402 4.131687 2.739572 2.093354 1.095876 18 H 5.210418 4.154098 2.725608 2.165360 1.106433 19 H 4.085073 2.630862 2.033094 1.018722 2.034010 20 H 2.813378 2.161174 1.099334 2.074287 2.670518 21 H 2.814507 2.176521 1.106282 2.150460 2.713580 22 H 2.150120 1.099245 2.166379 2.721028 4.080352 23 H 2.143623 1.094495 2.158496 2.672951 4.051398 24 H 1.096617 2.154683 2.784922 4.116145 5.120427 25 C 1.518560 2.558177 3.150768 4.491076 5.448083 26 C 2.536008 3.501725 3.559139 4.966184 5.610604 27 C 3.821533 4.689843 4.632829 5.933479 6.418344 28 C 4.324256 5.108903 5.256597 6.435255 7.020862 29 C 3.815899 4.518141 4.995179 6.084453 6.901162 30 C 2.532266 3.269828 4.018258 5.143566 6.153768 31 H 2.719208 3.240357 4.279631 5.227032 6.393448 32 H 4.681532 5.272405 5.828871 6.789016 7.628947 33 H 5.410248 6.156386 6.222664 7.339986 7.818565 34 H 4.686955 5.530685 5.266715 6.544824 6.835522 35 H 2.737269 3.655357 3.489327 4.917958 5.435567 36 H 2.816003 3.925541 4.747205 5.933711 6.960865 37 H 5.042873 6.303138 7.183796 8.397073 9.409125 38 F 6.982828 8.427300 9.460735 10.769073 11.852929 39 F 7.355632 8.613281 9.869877 11.017692 12.256706 40 F 7.116168 8.392048 9.450661 10.633492 11.742867 16 17 18 19 20 16 H 0.000000 17 H 1.766910 0.000000 18 H 1.783076 1.776064 0.000000 19 H 2.342840 2.933785 2.502035 0.000000 20 H 3.674682 2.510812 3.038545 2.921807 0.000000 21 H 3.701584 3.123003 2.534238 2.472150 1.764258 22 H 4.703013 4.670746 4.363504 2.458350 3.071829 23 H 4.688466 4.279643 4.666686 2.930096 2.500200 24 H 6.077239 5.084437 5.369497 4.590523 2.576937 25 C 6.392571 5.752133 5.339715 4.597215 3.520999 26 C 6.644494 5.764998 5.322306 5.234304 3.655204 27 C 7.420887 6.652822 5.918842 6.086389 4.824986 28 C 7.931832 7.438583 6.486518 6.369575 5.688990 29 C 7.732373 7.437992 6.509905 5.865541 5.609578 30 C 6.987156 6.652738 5.968534 4.973564 4.641018 31 H 7.121468 6.967222 6.338176 4.922886 5.007968 32 H 8.377318 8.259113 7.221346 6.433553 6.539003 33 H 8.700435 8.257771 7.181416 7.234265 6.658155 34 H 7.858139 6.962533 6.249024 6.787813 5.305222 35 H 6.515102 5.382666 5.215993 5.387175 3.253237 36 H 7.864760 6.767570 7.332616 6.439832 4.359425 37 H 10.324539 9.168897 9.739672 8.873781 6.777058 38 F 12.797340 11.795144 12.003544 11.044266 9.293467 39 F 13.092966 12.275086 12.549122 11.193949 9.813276 40 F 12.624508 11.570116 12.079448 11.003050 9.154537 21 22 23 24 25 21 H 0.000000 22 H 2.538958 0.000000 23 H 3.077802 1.761020 0.000000 24 H 3.108243 3.053082 2.494572 0.000000 25 C 2.812859 2.773242 3.474335 2.140327 0.000000 26 C 2.963495 3.902163 4.424326 2.618974 1.397813 27 C 3.810291 4.887183 5.686885 4.007725 2.427325 28 C 4.412150 5.008417 6.142044 4.800758 2.806496 29 C 4.317602 4.192056 5.501529 4.556486 2.425422 30 C 3.590035 2.987482 4.185567 3.403537 1.400486 31 H 4.062917 2.707309 3.992755 3.740570 2.149012 32 H 5.170054 4.764179 6.215531 5.510474 3.407211 33 H 5.308260 6.003852 7.203041 5.867042 3.892555 34 H 4.401235 5.824112 6.503192 4.686282 3.407734 35 H 3.038063 4.313322 4.437227 2.377901 2.154401 36 H 5.186574 4.740963 3.809074 2.088813 3.764539 37 H 7.523854 6.996322 6.176002 4.439020 5.638947 38 F 9.547003 8.817730 8.532325 6.742195 7.013099 39 F 10.126422 8.878519 8.520610 7.276571 7.663275 40 F 9.773327 8.914083 8.225832 6.715862 7.586176 26 27 28 29 30 26 C 0.000000 27 C 1.395683 0.000000 28 C 2.416353 1.393877 0.000000 29 C 2.783743 2.412494 1.396633 0.000000 30 C 2.410086 2.787067 2.418297 1.392999 0.000000 31 H 3.391123 3.872579 3.404285 2.156214 1.085605 32 H 3.869940 3.397768 2.155764 1.086231 2.150492 33 H 3.401817 2.155216 1.086061 2.157257 3.402513 34 H 2.152369 1.086111 2.155240 3.399380 3.873138 35 H 1.087576 2.152545 3.399393 3.871242 3.397299 36 H 4.157224 5.416871 6.192479 5.932980 4.815924 37 H 5.868027 6.849146 7.534016 7.350531 6.452679 38 F 7.228326 7.716677 7.979415 7.772244 7.295229 39 F 8.231309 8.883926 8.998894 8.471158 7.792257 40 F 7.922403 8.718825 9.166124 8.868295 8.093976 31 32 33 34 35 31 H 0.000000 32 H 2.482236 0.000000 33 H 4.302257 2.485138 0.000000 34 H 4.958605 4.298681 2.486178 0.000000 35 H 4.290315 4.957406 4.296966 2.473232 0.000000 36 H 4.988125 6.806658 7.205884 5.987423 3.803220 37 H 6.602144 8.109880 8.404530 7.282347 5.557773 38 F 7.397183 8.224848 8.572045 8.128490 7.286463 39 F 7.588237 8.795474 9.684538 9.490530 8.380699 40 F 8.084504 9.428073 9.922907 9.173011 7.785305 36 37 38 39 40 36 H 0.000000 37 H 2.465319 0.000000 38 F 5.250485 3.307498 0.000000 39 F 5.698569 3.943587 2.167895 0.000000 40 F 4.804764 2.489101 2.168774 2.181132 0.000000 Stoichiometry C17H18F3NO Framework group C1[X(C17H18F3NO)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.885799 -0.248364 0.313130 2 6 0 3.440339 -0.442387 -0.038380 3 6 0 2.570950 -1.049070 0.870637 4 6 0 1.219836 -1.185747 0.569372 5 6 0 0.722085 -0.698078 -0.645829 6 6 0 1.594956 -0.098496 -1.559657 7 6 0 2.946308 0.024020 -1.259432 8 1 0 3.620498 0.481223 -1.974992 9 1 0 1.198212 0.260358 -2.502967 10 8 0 -0.582174 -0.857512 -1.038476 11 6 0 -1.638017 -0.574257 -0.086024 12 6 0 -2.865070 -1.332607 -0.609714 13 6 0 -4.073270 -1.293234 0.329944 14 7 0 -5.168680 -2.093983 -0.212752 15 6 0 -6.357513 -2.083425 0.631214 16 1 0 -7.162363 -2.634641 0.135470 17 1 0 -6.136826 -2.596994 1.573810 18 1 0 -6.733211 -1.073541 0.882567 19 1 0 -5.411015 -1.736599 -1.135435 20 1 0 -3.796096 -1.731015 1.299510 21 1 0 -4.363374 -0.245573 0.535138 22 1 0 -3.139692 -0.911781 -1.587378 23 1 0 -2.572451 -2.372724 -0.784213 24 1 0 -1.364557 -0.979243 0.895696 25 6 0 -1.852244 0.923373 0.045276 26 6 0 -2.094944 1.504192 1.293326 27 6 0 -2.351795 2.871539 1.404321 28 6 0 -2.357834 3.675158 0.265438 29 6 0 -2.103582 3.105148 -0.983973 30 6 0 -1.853750 1.739090 -1.093128 31 1 0 -1.644152 1.294667 -2.061164 32 1 0 -2.096960 3.728053 -1.873830 33 1 0 -2.551571 4.740470 0.349738 34 1 0 -2.537102 3.307784 2.381556 35 1 0 -2.078413 0.885224 2.187433 36 1 0 0.563048 -1.692210 1.268735 37 1 0 2.955669 -1.438915 1.806326 38 9 0 5.102180 0.927454 0.950560 39 9 0 5.676787 -0.239444 -0.783784 40 9 0 5.342697 -1.219979 1.135662 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4798313 0.1161852 0.1036558 Standard basis: 6-31G(d) (6D, 7F) There are 366 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 688 primitive gaussians, 366 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1746.5069610640 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 4.08D-04 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-13362/379055/Gau-16304.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999784 0.019304 0.005502 -0.005470 Ang= 2.38 deg. ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Petite list 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1088.13864393 A.U. after 14 cycles NFock= 14 Conv=0.92D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000298074 0.000126033 -0.000567446 2 6 -0.000026391 -0.000404108 -0.000434101 3 6 0.000018135 -0.000343538 -0.000225350 4 6 0.000364722 0.000750098 0.000631927 5 6 0.001198555 -0.000490726 0.000961845 6 6 -0.000745182 -0.000444343 0.000466934 7 6 -0.000039484 0.000065661 -0.000113174 8 1 -0.000576857 -0.000061397 -0.000225490 9 1 -0.000216759 -0.000112447 0.000378925 10 8 0.000241189 0.002249917 -0.000093007 11 6 -0.000316223 -0.001146878 -0.000806142 12 6 -0.001372438 -0.000329285 0.000198796 13 6 0.000535489 -0.000639319 -0.000149386 14 7 -0.000250697 -0.000350614 -0.000572409 15 6 -0.000157832 0.000147914 -0.000204810 16 1 -0.000001669 -0.000291782 0.000351567 17 1 0.000476925 0.000325724 -0.000249152 18 1 -0.000179788 0.000009615 -0.000037527 19 1 -0.000344857 0.000166099 0.000130724 20 1 0.000268531 0.000343797 -0.000191950 21 1 -0.000128637 -0.000255779 0.000300399 22 1 0.000050735 0.000232842 -0.000274821 23 1 0.000981353 -0.000009780 0.000369004 24 1 0.000403611 -0.000205818 0.000630350 25 6 0.000191855 -0.000809962 0.000702541 26 6 0.000573272 0.000115563 -0.000616809 27 6 0.000231120 0.000549405 -0.000322633 28 6 -0.000411608 0.000084617 -0.000037069 29 6 -0.000544276 0.000054887 -0.000164936 30 6 0.000049840 -0.000269937 0.000269092 31 1 -0.000475467 -0.000239442 0.000369423 32 1 -0.000452940 -0.000163533 0.000108699 33 1 -0.000274804 0.000318756 0.000023533 34 1 0.000100665 0.000452850 -0.000058377 35 1 0.000369441 0.000096431 0.000181652 36 1 -0.000063632 0.000112386 -0.000377818 37 1 0.000439395 0.000427311 -0.000421727 38 9 -0.000357934 0.001164728 0.000022432 39 9 -0.000048736 -0.000927585 0.000036613 40 9 0.000789455 -0.000298361 0.000009678 ------------------------------------------------------------------- Cartesian Forces: Max 0.002249917 RMS 0.000481668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002726598 RMS 0.000472259 Search for a local minimum. Step number 7 out of a maximum of 216 All quantities 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 DE= -1.95D-04 DEPred=-2.51D-04 R= 7.78D-01 TightC=F SS= 1.41D+00 RLast= 5.98D-01 DXNew= 2.0932D+00 1.7926D+00 Trust test= 7.78D-01 RLast= 5.98D-01 DXMaxT set to 1.79D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00084 0.00236 0.00245 0.00610 0.00951 Eigenvalues --- 0.00985 0.01089 0.01518 0.01875 0.02005 Eigenvalues --- 0.02675 0.02792 0.02807 0.02809 0.02818 Eigenvalues --- 0.02830 0.02833 0.02834 0.02836 0.02842 Eigenvalues --- 0.02847 0.02848 0.02851 0.02853 0.02857 Eigenvalues --- 0.02918 0.03032 0.03310 0.04499 0.04779 Eigenvalues --- 0.04882 0.05509 0.05668 0.07071 0.07710 Eigenvalues --- 0.08041 0.08576 0.09175 0.10679 0.11153 Eigenvalues --- 0.11408 0.12481 0.12826 0.15669 0.15888 Eigenvalues --- 0.15996 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16013 0.16048 0.16234 Eigenvalues --- 0.17553 0.20064 0.21870 0.21936 0.22001 Eigenvalues --- 0.22014 0.22105 0.22833 0.22979 0.23478 Eigenvalues --- 0.23495 0.24053 0.24951 0.24975 0.24994 Eigenvalues --- 0.25021 0.26068 0.27861 0.28282 0.30060 Eigenvalues --- 0.30682 0.31833 0.31899 0.31956 0.32016 Eigenvalues --- 0.32041 0.32059 0.32216 0.32379 0.32958 Eigenvalues --- 0.33047 0.33170 0.33203 0.33255 0.33260 Eigenvalues --- 0.33298 0.33309 0.33393 0.35679 0.38344 Eigenvalues --- 0.38556 0.42219 0.44345 0.47116 0.47836 Eigenvalues --- 0.48832 0.50189 0.50279 0.50378 0.50518 Eigenvalues --- 0.50813 0.55709 0.55975 0.56118 0.56315 Eigenvalues --- 0.56553 0.56698 0.56905 0.68505 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-8.87809609D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.84492 1.71926 -1.63542 0.02451 0.04672 Iteration 1 RMS(Cart)= 0.14113154 RMS(Int)= 0.00782027 Iteration 2 RMS(Cart)= 0.03143282 RMS(Int)= 0.00033856 Iteration 3 RMS(Cart)= 0.00063123 RMS(Int)= 0.00001245 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00001245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83494 0.00049 -0.00055 -0.00173 -0.00228 2.83266 R2 2.56034 0.00110 -0.00133 0.00064 -0.00069 2.55965 R3 2.55565 0.00072 -0.00112 -0.00047 -0.00160 2.55405 R4 2.55592 0.00075 -0.00074 0.00116 0.00042 2.55634 R5 2.63900 0.00074 -0.00048 -0.00041 -0.00088 2.63812 R6 2.64060 0.00076 -0.00051 -0.00034 -0.00085 2.63974 R7 2.62865 0.00106 -0.00074 -0.00052 -0.00126 2.62740 R8 2.04885 0.00070 -0.00101 0.00044 -0.00057 2.04828 R9 2.64716 0.00079 -0.00032 0.00173 0.00140 2.64857 R10 2.05014 -0.00018 -0.00049 -0.00169 -0.00218 2.04796 R11 2.64324 0.00100 -0.00046 0.00149 0.00102 2.64426 R12 2.59153 -0.00013 -0.00031 -0.00400 -0.00431 2.58722 R13 2.62617 0.00087 -0.00084 -0.00155 -0.00238 2.62379 R14 2.04930 0.00041 -0.00053 0.00047 -0.00006 2.04924 R15 2.04893 0.00058 -0.00089 -0.00033 -0.00121 2.04772 R16 2.73991 -0.00173 -0.00014 -0.00416 -0.00430 2.73561 R17 2.89998 -0.00012 0.00080 0.00244 0.00324 2.90322 R18 2.07231 -0.00002 -0.00048 -0.00246 -0.00294 2.06937 R19 2.86966 0.00058 0.00019 0.00143 0.00161 2.87128 R20 2.89335 -0.00065 0.00204 -0.00043 0.00161 2.89497 R21 2.07727 -0.00024 -0.00009 0.00003 -0.00006 2.07722 R22 2.06830 0.00058 -0.00084 0.00011 -0.00073 2.06756 R23 2.76161 -0.00063 0.00086 -0.00082 0.00004 2.76165 R24 2.07744 0.00042 -0.00082 -0.00007 -0.00088 2.07656 R25 2.09057 -0.00010 -0.00016 -0.00044 -0.00060 2.08997 R26 2.75519 0.00010 -0.00010 -0.00082 -0.00092 2.75426 R27 1.92511 0.00028 -0.00030 -0.00036 -0.00067 1.92444 R28 2.06784 0.00044 -0.00060 0.00000 -0.00060 2.06724 R29 2.07091 0.00060 -0.00097 0.00006 -0.00091 2.06999 R30 2.09085 0.00010 -0.00012 0.00012 0.00000 2.09085 R31 2.64148 0.00107 -0.00063 0.00026 -0.00036 2.64113 R32 2.64654 0.00122 -0.00102 -0.00087 -0.00189 2.64465 R33 2.63746 0.00088 -0.00068 -0.00066 -0.00134 2.63612 R34 2.05522 0.00035 -0.00049 0.00018 -0.00031 2.05491 R35 2.63405 0.00094 -0.00060 0.00021 -0.00040 2.63365 R36 2.05245 0.00047 -0.00071 0.00003 -0.00067 2.05178 R37 2.63925 0.00075 -0.00072 -0.00092 -0.00165 2.63760 R38 2.05236 0.00042 -0.00064 -0.00006 -0.00070 2.05166 R39 2.63239 0.00098 -0.00049 0.00044 -0.00005 2.63233 R40 2.05268 0.00049 -0.00076 -0.00002 -0.00078 2.05190 R41 2.05150 0.00040 -0.00074 -0.00073 -0.00147 2.05002 A1 1.95666 -0.00057 0.00139 0.00132 0.00271 1.95936 A2 1.95449 -0.00026 0.00168 0.00137 0.00305 1.95754 A3 1.95527 -0.00048 0.00206 -0.00321 -0.00115 1.95412 A4 1.85716 0.00079 -0.00330 0.00226 -0.00105 1.85611 A5 1.85810 0.00056 -0.00250 -0.00159 -0.00408 1.85402 A6 1.87593 0.00009 0.00019 -0.00008 0.00011 1.87604 A7 2.09845 -0.00033 0.00002 -0.00374 -0.00372 2.09472 A8 2.09698 0.00042 0.00086 0.00714 0.00800 2.10498 A9 2.08714 -0.00010 -0.00076 -0.00342 -0.00419 2.08295 A10 2.10180 0.00025 0.00042 0.00402 0.00443 2.10623 A11 2.09101 -0.00016 0.00039 -0.00031 0.00009 2.09109 A12 2.09006 -0.00009 -0.00082 -0.00368 -0.00450 2.08556 A13 2.09302 -0.00021 0.00036 -0.00053 -0.00018 2.09284 A14 2.08781 -0.00023 -0.00118 -0.00909 -0.01027 2.07753 A15 2.10206 0.00044 0.00083 0.00965 0.01048 2.11254 A16 2.08776 -0.00002 -0.00088 -0.00409 -0.00498 2.08278 A17 2.14819 0.00172 0.00207 0.02473 0.02679 2.17498 A18 2.04460 -0.00169 -0.00118 -0.02061 -0.02179 2.02281 A19 2.09840 0.00010 0.00052 0.00363 0.00414 2.10254 A20 2.07355 -0.00023 0.00034 -0.00196 -0.00161 2.07194 A21 2.11122 0.00014 -0.00086 -0.00167 -0.00254 2.10868 A22 2.09803 -0.00002 0.00034 0.00035 0.00068 2.09871 A23 2.09163 0.00008 0.00013 0.00074 0.00088 2.09251 A24 2.09352 -0.00006 -0.00048 -0.00109 -0.00156 2.09196 A25 2.07348 0.00273 0.00155 0.02361 0.02517 2.09865 A26 1.83544 -0.00066 0.00019 -0.00431 -0.00412 1.83131 A27 1.91170 0.00018 0.00146 0.00736 0.00881 1.92052 A28 1.93072 0.00016 -0.00001 0.00025 0.00022 1.93094 A29 1.89905 -0.00021 -0.00061 -0.00205 -0.00267 1.89638 A30 1.98675 0.00068 -0.00044 -0.00183 -0.00228 1.98447 A31 1.89863 -0.00017 -0.00045 0.00087 0.00039 1.89902 A32 1.99196 0.00010 0.00145 0.00269 0.00414 1.99610 A33 1.89029 -0.00018 -0.00040 -0.00225 -0.00266 1.88763 A34 1.88625 0.00036 -0.00121 -0.00076 -0.00198 1.88427 A35 1.91649 0.00015 0.00034 0.00046 0.00081 1.91731 A36 1.91055 -0.00062 0.00125 -0.00124 0.00002 1.91057 A37 1.86377 0.00021 -0.00167 0.00099 -0.00069 1.86308 A38 1.92783 -0.00032 0.00100 -0.00111 -0.00011 1.92771 A39 1.90930 0.00019 -0.00043 0.00075 0.00032 1.90962 A40 1.92316 0.00009 0.00016 -0.00008 0.00007 1.92322 A41 1.87372 0.00018 -0.00158 -0.00033 -0.00191 1.87181 A42 1.97276 -0.00009 0.00170 0.00031 0.00200 1.97476 A43 1.85423 -0.00001 -0.00102 0.00056 -0.00046 1.85377 A44 1.97389 -0.00038 0.00121 0.00038 0.00158 1.97547 A45 1.89909 0.00008 0.00055 0.00049 0.00103 1.90012 A46 1.90475 0.00004 0.00013 0.00065 0.00076 1.90551 A47 1.91118 -0.00016 0.00067 -0.00030 0.00037 1.91155 A48 1.90741 0.00020 -0.00096 0.00056 -0.00040 1.90701 A49 1.99872 -0.00024 0.00137 0.00034 0.00171 2.00044 A50 1.87730 0.00010 -0.00057 -0.00013 -0.00071 1.87659 A51 1.88909 0.00012 -0.00048 -0.00068 -0.00116 1.88793 A52 1.87625 0.00000 -0.00015 0.00018 0.00003 1.87628 A53 2.10771 -0.00094 0.00086 -0.00222 -0.00144 2.10627 A54 2.09936 0.00116 -0.00082 0.00161 0.00071 2.10007 A55 2.07552 -0.00022 0.00001 0.00030 0.00028 2.07580 A56 2.10603 0.00017 -0.00006 -0.00023 -0.00027 2.10576 A57 2.08852 -0.00010 0.00028 0.00108 0.00134 2.08986 A58 2.08862 -0.00007 -0.00022 -0.00086 -0.00109 2.08752 A59 2.09514 -0.00007 0.00014 0.00021 0.00036 2.09551 A60 2.09031 0.00006 -0.00013 -0.00022 -0.00035 2.08996 A61 2.09769 0.00001 -0.00002 -0.00001 -0.00002 2.09766 A62 2.08845 0.00007 -0.00022 -0.00028 -0.00050 2.08794 A63 2.09772 -0.00006 0.00012 -0.00003 0.00010 2.09781 A64 2.09699 -0.00001 0.00009 0.00031 0.00040 2.09740 A65 2.09785 0.00006 0.00008 0.00040 0.00048 2.09833 A66 2.09431 0.00002 -0.00003 0.00002 -0.00002 2.09429 A67 2.09102 -0.00008 -0.00004 -0.00042 -0.00046 2.09056 A68 2.10329 0.00000 0.00004 -0.00039 -0.00034 2.10295 A69 2.07851 0.00044 -0.00062 -0.00124 -0.00187 2.07664 A70 2.10129 -0.00044 0.00059 0.00163 0.00221 2.10350 D1 -1.54669 0.00014 0.00563 0.06766 0.07328 -1.47340 D2 1.55693 0.00005 0.00934 0.06670 0.07605 1.63298 D3 2.65042 -0.00028 0.00774 0.06289 0.07061 2.72103 D4 -0.52915 -0.00038 0.01145 0.06193 0.07338 -0.45577 D5 0.54114 0.00013 0.00484 0.06430 0.06912 0.61026 D6 -2.63843 0.00003 0.00855 0.06334 0.07189 -2.56654 D7 3.09934 -0.00002 0.00233 -0.00230 0.00000 3.09934 D8 -0.06968 0.00011 0.00237 -0.00131 0.00102 -0.06866 D9 -0.00449 0.00006 -0.00144 -0.00158 -0.00301 -0.00749 D10 3.10967 0.00020 -0.00139 -0.00059 -0.00198 3.10769 D11 -3.08849 0.00001 -0.00217 0.00285 0.00067 -3.08782 D12 0.05499 -0.00006 -0.00179 0.00142 -0.00038 0.05460 D13 0.01537 -0.00010 0.00154 0.00189 0.00343 0.01880 D14 -3.12434 -0.00016 0.00192 0.00046 0.00238 -3.12196 D15 -0.01367 0.00006 0.00000 -0.00058 -0.00059 -0.01425 D16 3.10178 0.00009 0.00017 0.00086 0.00101 3.10279 D17 -3.12784 -0.00008 -0.00005 -0.00162 -0.00168 -3.12952 D18 -0.01239 -0.00005 0.00012 -0.00018 -0.00008 -0.01248 D19 0.02093 -0.00014 0.00133 0.00235 0.00367 0.02460 D20 3.08227 -0.00003 0.00125 0.00175 0.00298 3.08525 D21 -3.09430 -0.00017 0.00119 0.00118 0.00236 -3.09195 D22 -0.03296 -0.00005 0.00111 0.00058 0.00166 -0.03129 D23 -0.01012 0.00011 -0.00122 -0.00207 -0.00328 -0.01340 D24 3.12495 0.00013 -0.00125 -0.00243 -0.00366 3.12129 D25 -3.07616 -0.00015 -0.00124 -0.00352 -0.00480 -3.08096 D26 0.05891 -0.00014 -0.00127 -0.00388 -0.00518 0.05373 D27 0.81034 -0.00084 -0.01444 -0.21432 -0.22875 0.58159 D28 -2.40964 -0.00066 -0.01451 -0.21427 -0.22879 -2.63843 D29 -0.00806 0.00001 -0.00021 -0.00008 -0.00030 -0.00835 D30 3.13165 0.00008 -0.00059 0.00136 0.00075 3.13240 D31 3.14020 -0.00001 -0.00019 0.00029 0.00009 3.14029 D32 -0.00328 0.00006 -0.00057 0.00172 0.00114 -0.00214 D33 -2.77504 -0.00024 0.00289 -0.01476 -0.01186 -2.78690 D34 -0.73685 -0.00075 0.00297 -0.01590 -0.01295 -0.74980 D35 1.35586 -0.00074 0.00332 -0.00998 -0.00665 1.34921 D36 3.03551 -0.00026 -0.00407 0.00133 -0.00275 3.03276 D37 -1.10729 -0.00014 -0.00293 0.00208 -0.00086 -1.10815 D38 0.90574 0.00021 -0.00576 0.00169 -0.00407 0.90166 D39 0.98870 -0.00003 -0.00557 -0.00397 -0.00954 0.97917 D40 3.12909 0.00009 -0.00443 -0.00322 -0.00765 3.12144 D41 -1.14107 0.00044 -0.00726 -0.00362 -0.01086 -1.15193 D42 -1.13164 -0.00011 -0.00422 -0.00237 -0.00659 -1.13823 D43 1.00875 0.00001 -0.00308 -0.00162 -0.00471 1.00404 D44 3.02177 0.00035 -0.00591 -0.00201 -0.00791 3.01386 D45 -2.43945 0.00030 -0.01333 -0.06106 -0.07438 -2.51383 D46 0.73966 0.00005 -0.01080 -0.05145 -0.06226 0.67740 D47 1.78167 0.00058 -0.01326 -0.05451 -0.06777 1.71390 D48 -1.32241 0.00033 -0.01074 -0.04490 -0.05564 -1.37805 D49 -0.33891 0.00052 -0.01183 -0.05128 -0.06311 -0.40202 D50 2.84020 0.00027 -0.00931 -0.04167 -0.05098 2.78921 D51 -3.09100 -0.00013 0.01521 -0.00046 0.01475 -3.07625 D52 -1.03220 0.00001 0.01362 -0.00107 0.01254 -1.01966 D53 1.00014 0.00016 0.01222 -0.00001 0.01221 1.01235 D54 1.06615 -0.00008 0.01446 0.00023 0.01469 1.08084 D55 3.12495 0.00006 0.01286 -0.00038 0.01248 3.13743 D56 -1.12589 0.00021 0.01146 0.00069 0.01214 -1.11374 D57 -0.97463 -0.00006 0.01555 -0.00052 0.01504 -0.95959 D58 1.08416 0.00009 0.01396 -0.00113 0.01283 1.09700 D59 3.11651 0.00023 0.01256 -0.00006 0.01250 3.12901 D60 -3.12950 0.00016 -0.00400 -0.00580 -0.00980 -3.13930 D61 -1.00986 0.00002 -0.00268 -0.00438 -0.00706 -1.01692 D62 1.07319 0.00000 -0.00309 -0.00588 -0.00897 1.06422 D63 -3.09035 -0.00014 -0.00177 -0.00446 -0.00623 -3.09658 D64 -0.96575 -0.00004 -0.00180 -0.00653 -0.00833 -0.97407 D65 1.15389 -0.00019 -0.00048 -0.00511 -0.00558 1.14831 D66 3.06646 -0.00009 -0.00045 -0.00762 -0.00806 3.05839 D67 -1.16449 0.00005 -0.00131 -0.00763 -0.00894 -1.17342 D68 0.94125 0.00003 -0.00128 -0.00675 -0.00803 0.93322 D69 0.95001 0.00003 -0.00201 -0.00896 -0.01097 0.93904 D70 3.00225 0.00017 -0.00288 -0.00897 -0.01184 2.99040 D71 -1.17520 0.00016 -0.00285 -0.00809 -0.01094 -1.18614 D72 -3.09044 -0.00042 0.00309 0.00842 0.01153 -3.07892 D73 0.05665 -0.00036 0.00337 0.01211 0.01549 0.07215 D74 0.01414 -0.00014 0.00061 -0.00103 -0.00042 0.01372 D75 -3.12195 -0.00009 0.00089 0.00265 0.00354 -3.11840 D76 3.09600 0.00037 -0.00314 -0.00824 -0.01137 3.08463 D77 -0.05993 0.00035 -0.00304 -0.00861 -0.01164 -0.07156 D78 -0.00876 0.00014 -0.00067 0.00125 0.00058 -0.00818 D79 3.11849 0.00012 -0.00057 0.00088 0.00031 3.11881 D80 -0.00889 0.00006 -0.00014 0.00048 0.00035 -0.00855 D81 -3.14013 0.00004 0.00012 0.00154 0.00167 -3.13846 D82 3.12720 0.00000 -0.00042 -0.00320 -0.00361 3.12359 D83 -0.00404 -0.00001 -0.00015 -0.00214 -0.00229 -0.00632 D84 -0.00191 0.00004 -0.00029 -0.00013 -0.00042 -0.00233 D85 -3.13522 -0.00002 0.00015 0.00014 0.00029 -3.13494 D86 3.12927 0.00005 -0.00056 -0.00119 -0.00175 3.12753 D87 -0.00403 -0.00001 -0.00011 -0.00093 -0.00104 -0.00508 D88 0.00725 -0.00005 0.00024 0.00035 0.00058 0.00783 D89 -3.13074 -0.00007 0.00039 0.00115 0.00154 -3.12920 D90 3.14056 0.00001 -0.00020 0.00008 -0.00012 3.14044 D91 0.00257 -0.00001 -0.00005 0.00088 0.00083 0.00340 D92 -0.00186 -0.00004 0.00024 -0.00092 -0.00067 -0.00253 D93 -3.12893 -0.00003 0.00015 -0.00052 -0.00036 -3.12929 D94 3.13614 -0.00002 0.00009 -0.00172 -0.00163 3.13451 D95 0.00907 -0.00001 0.00000 -0.00132 -0.00132 0.00775 Item Value Threshold Converged? Maximum Force 0.002727 0.000450 NO RMS Force 0.000472 0.000300 NO Maximum Displacement 0.814520 0.001800 NO RMS Displacement 0.168044 0.001200 NO Predicted change in Energy=-1.978141D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093435 -0.482858 -0.095313 2 6 0 -0.036394 -0.376311 1.398788 3 6 0 0.946053 0.407864 2.006054 4 6 0 0.981139 0.556616 3.387988 5 6 0 0.012674 -0.071030 4.183291 6 6 0 -0.963772 -0.866975 3.574176 7 6 0 -0.985335 -1.022426 2.194624 8 1 0 -1.740748 -1.647973 1.733922 9 1 0 -1.696657 -1.363250 4.200705 10 8 0 -0.007808 -0.041996 5.551928 11 6 0 0.464124 1.126952 6.263577 12 6 0 0.779954 0.626398 7.681309 13 6 0 1.443923 1.668895 8.586415 14 7 0 1.785877 1.079133 9.879066 15 6 0 2.420232 2.023010 10.790645 16 1 0 2.572436 1.545938 11.763234 17 1 0 3.406235 2.296207 10.399435 18 1 0 1.854424 2.960238 10.950830 19 1 0 0.937654 0.716231 10.310223 20 1 0 2.381560 2.008887 8.125163 21 1 0 0.800333 2.564071 8.673622 22 1 0 -0.157149 0.278000 8.138180 23 1 0 1.431756 -0.247918 7.593015 24 1 0 1.389240 1.495451 5.808026 25 6 0 -0.575947 2.233896 6.224246 26 6 0 -0.188517 3.573448 6.130151 27 6 0 -1.139548 4.593242 6.169057 28 6 0 -2.492375 4.281949 6.292597 29 6 0 -2.888434 2.946045 6.374103 30 6 0 -1.936829 1.929302 6.341677 31 1 0 -2.240098 0.889005 6.393225 32 1 0 -3.941752 2.696365 6.458859 33 1 0 -3.234875 5.073673 6.316872 34 1 0 -0.822460 5.628784 6.091787 35 1 0 0.863529 3.824019 6.016658 36 1 0 1.776863 1.141767 3.833973 37 1 0 1.704953 0.887003 1.398321 38 9 0 -0.778751 0.541586 -0.657054 39 9 0 -0.704209 -1.617682 -0.502503 40 9 0 1.139573 -0.462770 -0.651407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498981 0.000000 3 C 2.507921 1.396032 0.000000 4 C 3.790594 2.421290 1.390359 0.000000 5 C 4.299688 2.801618 2.416795 1.401561 0.000000 6 C 3.790803 2.415181 2.780585 2.417428 1.399284 7 C 2.516035 1.396893 2.410715 2.790074 2.419912 8 H 2.723461 2.152734 3.394027 3.873605 3.400095 9 H 4.669174 3.403125 3.864874 3.393668 2.142883 10 O 5.665070 4.166672 3.699384 2.453363 1.369098 11 C 6.583148 5.116296 4.344633 2.976844 2.442653 12 C 7.903741 6.414197 5.681889 4.298599 3.648459 13 C 9.075567 7.618149 6.718573 5.336195 4.946040 14 N 10.269365 8.795118 7.946081 6.561609 6.075275 15 C 11.449977 9.999937 9.052675 7.682489 7.337470 16 H 12.322663 10.859225 9.957052 8.582292 8.162260 17 H 11.406605 10.000285 8.948026 7.620214 7.467296 18 H 11.733130 10.293166 9.346056 7.983521 7.640694 19 H 10.525025 9.030842 8.309896 6.924212 6.246172 20 H 8.939274 7.535237 6.485942 5.148893 5.047379 21 H 9.326137 7.891082 7.009060 5.656898 5.265666 22 H 8.268820 6.772157 6.231924 4.892612 3.973891 23 H 7.841671 6.367135 5.646245 4.304949 3.697472 24 H 6.400113 4.997730 3.979227 2.627650 2.643589 25 C 6.895680 5.512653 4.841902 3.644468 3.134431 26 C 7.430953 6.165187 5.321310 4.241324 4.136782 27 C 8.130404 6.976308 6.260807 5.340974 5.198684 28 C 8.322481 7.188922 6.723523 5.863460 5.447281 29 C 7.837266 6.627665 6.342357 5.440574 4.724280 30 C 7.116984 5.775782 5.424335 4.372995 3.529947 31 H 6.970746 5.603726 5.443374 4.417952 3.298554 32 H 8.238579 7.092072 6.996810 6.184144 5.336120 33 H 9.047641 8.007507 7.604807 6.837905 6.447226 34 H 8.727190 7.661808 6.861403 6.024150 6.068582 35 H 7.537981 6.306929 5.268953 4.195195 4.388234 36 H 4.645074 3.394493 2.137789 1.083734 2.169161 37 H 2.709550 2.151337 1.083902 2.142857 3.396718 38 F 1.354509 2.370678 3.175685 4.411327 4.942732 39 F 1.351545 2.366831 3.622025 4.764860 4.986253 40 F 1.352757 2.365094 2.803133 4.169048 4.979726 6 7 8 9 10 6 C 0.000000 7 C 1.388451 0.000000 8 H 2.144804 1.083607 0.000000 9 H 1.084411 2.155574 2.483551 0.000000 10 O 2.346478 3.631568 4.489922 2.534506 0.000000 11 C 3.639712 4.824638 5.751472 3.889154 1.447620 12 C 4.705240 5.994880 6.848220 4.712420 2.366767 13 C 6.111479 7.348435 8.252296 6.188020 3.773962 14 N 7.148394 8.434857 9.285340 7.094861 4.816468 15 C 8.478262 9.734688 10.621398 8.476016 6.132193 16 H 9.240540 10.526753 11.375048 9.158623 6.910826 17 H 8.699818 9.880189 10.823082 8.823570 6.373478 18 H 8.775238 10.029805 10.913856 8.767377 6.452090 19 H 7.176092 8.519611 9.290653 6.970656 4.910212 20 H 6.338242 7.462984 8.438839 6.588212 4.066540 21 H 6.394411 7.617676 8.506341 6.454905 4.146041 22 H 4.774069 6.140265 6.872530 4.535140 2.610249 23 H 4.719412 5.965301 6.808370 4.747494 2.506150 24 H 4.013454 5.003498 6.022978 4.503156 2.093102 25 C 4.097399 5.197027 6.048857 4.276700 2.440180 26 C 5.181832 6.102897 6.999962 5.510738 3.665847 27 C 6.047997 6.881542 7.680144 6.297981 4.811145 28 C 6.019789 6.870295 7.517342 6.072681 5.041643 29 C 5.107155 6.069480 6.629740 4.971319 4.231118 30 C 4.052785 5.178426 5.836673 3.934761 2.868944 31 H 3.558020 4.780821 5.328668 3.189847 2.560793 32 H 5.466914 6.383848 6.785479 5.159476 4.878223 33 H 6.926153 7.695180 8.271419 6.948256 6.096653 34 H 6.968013 7.710577 8.531437 7.295817 5.754377 35 H 5.595549 6.443157 7.420699 6.063002 3.990148 36 H 3.407876 3.873104 4.956455 4.298248 2.745490 37 H 3.864308 3.393769 4.290872 4.948529 4.587923 38 F 4.463360 3.258969 3.381771 5.297997 6.283818 39 F 4.153342 2.776303 2.465143 4.813507 6.294751 40 F 4.737404 3.595600 3.923105 5.691929 6.322570 11 12 13 14 15 11 C 0.000000 12 C 1.536317 0.000000 13 C 2.578621 1.531950 0.000000 14 N 3.849815 2.459061 1.461403 0.000000 15 C 5.012347 3.782725 2.436638 1.457494 0.000000 16 H 5.904808 4.551994 3.373550 2.094438 1.093935 17 H 5.208503 4.132048 2.744309 2.092275 1.095392 18 H 5.221515 4.158252 2.725167 2.166087 1.106433 19 H 4.094908 2.635171 2.033567 1.018370 2.033843 20 H 2.814227 2.161811 1.098868 2.072548 2.665800 21 H 2.826069 2.177080 1.105962 2.151611 2.720038 22 H 2.149613 1.099215 2.167703 2.729075 4.089441 23 H 2.143358 1.094107 2.158973 2.666926 4.044630 24 H 1.095061 2.153062 2.784335 4.111448 5.115443 25 C 1.519414 2.558427 3.158946 4.502154 5.465671 26 C 2.535564 3.468304 3.510757 4.916727 5.561442 27 C 3.820453 4.659103 4.590179 5.888229 6.374731 28 C 4.323857 5.098991 5.252056 6.436166 7.033417 29 C 3.815882 4.532837 5.029388 6.133458 6.967049 30 C 2.532675 3.297436 4.066465 5.205232 6.227847 31 H 2.717765 3.293757 4.357789 5.328762 6.507069 32 H 4.681126 5.298458 5.881129 6.864327 7.726100 33 H 5.409441 6.144819 6.215665 7.338496 7.829523 34 H 4.685222 5.488003 5.200036 6.468866 6.752476 35 H 2.737639 3.605944 3.403685 4.827351 5.334596 36 H 2.761608 4.007671 4.793164 6.045424 7.041718 37 H 5.026723 6.356059 7.235205 8.483307 9.487776 38 F 7.055673 8.483222 9.573548 10.857076 11.978227 39 F 7.394448 8.614721 9.900732 11.011372 12.269962 40 F 7.127443 8.411289 9.485462 10.662365 11.778784 16 17 18 19 20 16 H 0.000000 17 H 1.765807 0.000000 18 H 1.782073 1.775694 0.000000 19 H 2.339266 2.932265 2.507272 0.000000 20 H 3.672372 2.510941 3.027760 2.920670 0.000000 21 H 3.704409 3.137022 2.540419 2.472212 1.763325 22 H 4.711615 4.678049 4.376280 2.471520 3.072651 23 H 4.680790 4.271666 4.663243 2.925224 2.505689 24 H 6.071820 5.078436 5.367535 4.591394 2.572438 25 C 6.408275 5.770083 5.364221 4.614055 3.522920 26 C 6.592821 5.725415 5.271488 5.186999 3.610155 27 C 7.372903 6.620922 5.873323 6.041129 4.785754 28 C 7.941407 7.456735 6.506975 6.373443 5.681580 29 C 7.798982 7.499896 6.591004 5.924868 5.631812 30 C 7.062132 6.719252 6.056461 5.048124 4.672862 31 H 7.240790 7.064773 6.467370 5.046864 5.060975 32 H 8.479063 8.347525 7.337785 6.523997 6.575216 33 H 8.708193 8.275626 7.200079 7.234927 6.648848 34 H 7.769187 6.895199 6.156066 6.710171 5.244427 35 H 6.413514 5.292287 5.106275 5.300807 3.169372 36 H 7.979315 6.862425 7.345918 6.544247 4.419487 37 H 10.422003 9.268240 9.776046 8.946503 6.853235 38 F 12.903594 11.951517 12.146047 11.102149 9.448168 39 F 13.084082 12.290913 12.596936 11.182930 9.854471 40 F 12.657461 11.613390 12.117751 11.026702 9.202163 21 22 23 24 25 21 H 0.000000 22 H 2.535664 0.000000 23 H 3.077936 1.760231 0.000000 24 H 3.114547 3.050103 2.495462 0.000000 25 C 2.828888 2.768404 3.473298 2.140211 0.000000 26 C 2.909624 3.859163 4.400920 2.628907 1.397625 27 C 3.762117 4.843951 5.663576 4.015149 2.426356 28 C 4.411611 4.989094 6.132666 4.802741 2.805689 29 C 4.363564 4.205989 5.509191 4.552270 2.424295 30 C 3.651432 3.020179 4.201607 3.396432 1.399488 31 H 4.153346 2.785116 4.026736 3.725901 2.146319 32 H 5.235460 4.794979 6.231348 5.503204 3.405519 33 H 5.304270 5.982310 7.192032 5.868990 3.891377 34 H 4.323401 5.767256 6.470765 4.696443 3.406403 35 H 2.941246 4.256394 4.403233 2.396274 2.154919 36 H 5.137973 4.797155 4.022527 2.042603 3.527303 37 H 7.520699 7.018832 6.303723 4.462665 5.505105 38 F 9.677059 8.821111 8.577488 6.885296 7.089241 39 F 10.195685 8.863086 8.483868 7.341451 7.752436 40 F 9.809843 8.915552 8.252395 6.754350 7.582191 26 27 28 29 30 26 C 0.000000 27 C 1.394974 0.000000 28 C 2.415807 1.393666 0.000000 29 C 2.782570 2.411203 1.395760 0.000000 30 C 2.409263 2.786041 2.417848 1.392971 0.000000 31 H 3.388868 3.870766 3.403798 2.156877 1.084826 32 H 3.868345 3.396244 2.154626 1.085819 2.149845 33 H 3.400858 2.154776 1.085690 2.156409 3.401854 34 H 2.151223 1.085754 2.154740 3.397799 3.871747 35 H 1.087413 2.151103 3.398225 3.869861 3.396703 36 H 3.879204 5.086329 5.842257 5.610051 4.549758 37 H 5.761287 6.677373 7.286780 7.077942 6.227820 38 F 7.456991 7.946186 8.076167 7.724594 7.228357 39 F 8.438357 9.125503 9.174779 8.537339 7.806616 40 F 8.002775 8.790698 9.160928 8.786504 8.005591 31 32 33 34 35 31 H 0.000000 32 H 2.483241 0.000000 33 H 4.301960 2.484236 0.000000 34 H 4.956417 4.296952 2.485670 0.000000 35 H 4.288195 4.955589 4.295193 2.470906 0.000000 36 H 4.769658 6.481462 6.836826 5.655751 3.576698 37 H 6.364943 7.795391 8.131560 7.134489 5.537427 38 F 7.208514 8.079843 8.672255 8.451529 7.616422 39 F 7.496233 8.806433 9.883440 9.798465 8.635356 40 F 7.929459 9.292787 9.916901 9.296627 7.931951 36 37 38 39 40 36 H 0.000000 37 H 2.449995 0.000000 38 F 5.201990 3.242324 0.000000 39 F 5.707478 3.961141 2.166075 0.000000 40 F 4.806174 2.518517 2.165348 2.180717 0.000000 Stoichiometry C17H18F3NO Framework group C1[X(C17H18F3NO)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.918728 -0.229464 0.304304 2 6 0 3.467247 -0.435259 -0.008417 3 6 0 2.566770 -0.729494 1.016997 4 6 0 1.209939 -0.873611 0.749905 5 6 0 0.733339 -0.706133 -0.557449 6 6 0 1.638769 -0.423804 -1.586275 7 6 0 2.994350 -0.294401 -1.315259 8 1 0 3.687928 -0.084119 -2.120824 9 1 0 1.261437 -0.315073 -2.597089 10 8 0 -0.568823 -0.886897 -0.939715 11 6 0 -1.647270 -0.568771 -0.027930 12 6 0 -2.857034 -1.354577 -0.556370 13 6 0 -4.094426 -1.291230 0.344585 14 7 0 -5.159993 -2.135667 -0.191318 15 6 0 -6.370150 -2.117073 0.620753 16 1 0 -7.152872 -2.697641 0.123781 17 1 0 -6.166009 -2.595942 1.584545 18 1 0 -6.769786 -1.106622 0.829251 19 1 0 -5.384979 -1.823390 -1.134155 20 1 0 -3.841054 -1.679404 1.340896 21 1 0 -4.405502 -0.240286 0.492572 22 1 0 -3.103667 -0.971680 -1.556789 23 1 0 -2.552144 -2.397525 -0.684319 24 1 0 -1.407219 -0.929772 0.977661 25 6 0 -1.872850 0.932627 0.031532 26 6 0 -2.235738 1.552315 1.230555 27 6 0 -2.515222 2.918468 1.268869 28 6 0 -2.424356 3.682547 0.106874 29 6 0 -2.050003 3.073570 -1.091940 30 6 0 -1.777653 1.708003 -1.129629 31 1 0 -1.475276 1.231884 -2.056305 32 1 0 -1.966147 3.665437 -1.998397 33 1 0 -2.635388 4.747145 0.135485 34 1 0 -2.792898 3.385362 2.208959 35 1 0 -2.292585 0.966485 2.144907 36 1 0 0.539681 -1.137869 1.559474 37 1 0 2.929584 -0.871580 2.028442 38 9 0 5.184377 1.039694 0.695923 39 9 0 5.709745 -0.471190 -0.764591 40 9 0 5.338188 -1.031043 1.310026 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4821130 0.1147126 0.1026613 Standard basis: 6-31G(d) (6D, 7F) There are 366 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 688 primitive gaussians, 366 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1744.2301726676 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 4.07D-04 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-13362/379055/Gau-16304.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999410 0.034190 0.002775 -0.001541 Ang= 3.94 deg. ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Petite list 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1088.13913384 A.U. after 14 cycles NFock= 14 Conv=0.81D-08 -V/T= 2.0087 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000373348 0.000180371 -0.001249710 2 6 0.000676913 -0.000219255 -0.000231083 3 6 -0.000126301 -0.000716578 -0.000852649 4 6 0.000231284 0.001323462 0.002127975 5 6 0.001772117 -0.000821171 0.001270249 6 6 -0.001426375 -0.000930154 0.000052317 7 6 -0.000490999 0.000266891 -0.000206958 8 1 -0.000795656 -0.000365406 -0.000443676 9 1 -0.000203098 -0.000256617 0.000595159 10 8 0.001338957 0.002436339 0.000002093 11 6 -0.001613728 -0.000721640 -0.000899969 12 6 -0.001837737 -0.000342376 0.000080247 13 6 0.000575253 -0.001005716 -0.000564462 14 7 -0.000560282 -0.000508779 -0.000767503 15 6 -0.000161018 0.000391606 -0.000130730 16 1 -0.000005686 -0.000485372 0.000480250 17 1 0.000791184 0.000502225 -0.000372832 18 1 -0.000314057 -0.000019059 -0.000128203 19 1 -0.000594942 0.000120285 0.000215172 20 1 0.000537359 0.000374863 -0.000463042 21 1 -0.000200691 -0.000210296 0.000538989 22 1 0.000102438 0.000285722 -0.000123106 23 1 0.001330361 -0.000101131 0.000405919 24 1 0.001478484 -0.000705052 0.000209263 25 6 0.000651530 -0.000937056 0.001106337 26 6 0.000788270 0.000323138 -0.001024294 27 6 0.000278633 0.000823160 -0.000367001 28 6 -0.000423649 0.000285316 -0.000014507 29 6 -0.000724220 -0.000289132 -0.000270513 30 6 -0.000000272 -0.000296751 0.000232896 31 1 -0.000748889 -0.000531372 0.000338693 32 1 -0.000720104 -0.000239062 0.000126533 33 1 -0.000437724 0.000501729 0.000034122 34 1 0.000184115 0.000704754 -0.000010981 35 1 0.000590673 0.000022090 0.000300534 36 1 -0.000421136 0.000713210 0.000184907 37 1 0.000500311 0.000683207 -0.000700469 38 9 -0.001029012 0.001920170 0.000243044 39 9 -0.000023367 -0.001670426 0.000305700 40 9 0.001404412 -0.000486135 -0.000028713 ------------------------------------------------------------------- Cartesian Forces: Max 0.002436339 RMS 0.000747529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002517771 RMS 0.000643815 Search for a local minimum. Step number 8 out of a maximum of 216 All quantities 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 DE= -4.90D-04 DEPred=-1.98D-04 R= 2.48D+00 TightC=F SS= 1.41D+00 RLast= 4.08D-01 DXNew= 3.0147D+00 1.2241D+00 Trust test= 2.48D+00 RLast= 4.08D-01 DXMaxT set to 1.79D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- -0.00982 0.00214 0.00239 0.00391 0.00600 Eigenvalues --- 0.00945 0.01010 0.01119 0.01783 0.01868 Eigenvalues --- 0.02295 0.02756 0.02792 0.02807 0.02815 Eigenvalues --- 0.02819 0.02827 0.02830 0.02835 0.02842 Eigenvalues --- 0.02845 0.02847 0.02850 0.02853 0.02855 Eigenvalues --- 0.02858 0.02978 0.03275 0.04475 0.04661 Eigenvalues --- 0.04851 0.05254 0.05533 0.07057 0.07697 Eigenvalues --- 0.07914 0.08568 0.09174 0.10475 0.11163 Eigenvalues --- 0.11357 0.12079 0.12607 0.13663 0.15855 Eigenvalues --- 0.15993 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16012 0.16026 0.16167 Eigenvalues --- 0.17394 0.17778 0.19943 0.21873 0.21998 Eigenvalues --- 0.22001 0.22010 0.22111 0.22934 0.23463 Eigenvalues --- 0.23482 0.23804 0.24880 0.24967 0.24980 Eigenvalues --- 0.25007 0.25416 0.27842 0.28277 0.29944 Eigenvalues --- 0.30649 0.31671 0.31893 0.31949 0.32012 Eigenvalues --- 0.32040 0.32058 0.32210 0.32342 0.32937 Eigenvalues --- 0.33041 0.33161 0.33198 0.33239 0.33255 Eigenvalues --- 0.33295 0.33305 0.33370 0.35032 0.38264 Eigenvalues --- 0.38552 0.41596 0.44329 0.47115 0.47820 Eigenvalues --- 0.48578 0.50107 0.50198 0.50314 0.50399 Eigenvalues --- 0.50473 0.55231 0.55935 0.56111 0.56253 Eigenvalues --- 0.56551 0.56693 0.56805 0.62921 Use linear search instead of GDIIS. RFO step: Lambda=-1.12700404D-02 EMin=-9.82491084D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.25854142 RMS(Int)= 0.04401262 Iteration 2 RMS(Cart)= 0.21771281 RMS(Int)= 0.02329007 Iteration 3 RMS(Cart)= 0.13322139 RMS(Int)= 0.00692114 Iteration 4 RMS(Cart)= 0.01046587 RMS(Int)= 0.00093760 Iteration 5 RMS(Cart)= 0.00008175 RMS(Int)= 0.00093707 Iteration 6 RMS(Cart)= 0.00000017 RMS(Int)= 0.00093707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83266 0.00073 0.00000 0.00630 0.00630 2.83896 R2 2.55965 0.00187 0.00000 0.00937 0.00937 2.56902 R3 2.55405 0.00132 0.00000 0.00729 0.00729 2.56134 R4 2.55634 0.00129 0.00000 0.00996 0.00996 2.56630 R5 2.63812 0.00095 0.00000 0.00118 0.00078 2.63890 R6 2.63974 0.00130 0.00000 0.00976 0.00924 2.64899 R7 2.62740 0.00206 0.00000 0.01773 0.01783 2.64522 R8 2.04828 0.00104 0.00000 0.00628 0.00628 2.05456 R9 2.64857 0.00016 0.00000 -0.01617 -0.01572 2.63285 R10 2.04796 0.00015 0.00000 0.00697 0.00697 2.05493 R11 2.64426 0.00193 0.00000 0.02077 0.02120 2.66547 R12 2.58722 -0.00107 0.00000 -0.02826 -0.02826 2.55896 R13 2.62379 0.00114 0.00000 -0.00049 -0.00058 2.62322 R14 2.04924 0.00060 0.00000 0.00380 0.00380 2.05304 R15 2.04772 0.00095 0.00000 0.00783 0.00783 2.05555 R16 2.73561 -0.00252 0.00000 -0.02532 -0.02532 2.71029 R17 2.90322 -0.00050 0.00000 -0.00915 -0.00915 2.89406 R18 2.06937 0.00092 0.00000 0.03247 0.03247 2.10183 R19 2.87128 0.00064 0.00000 0.00445 0.00445 2.87573 R20 2.89497 -0.00125 0.00000 -0.01396 -0.01396 2.88100 R21 2.07722 -0.00023 0.00000 -0.00005 -0.00005 2.07716 R22 2.06756 0.00084 0.00000 0.00419 0.00419 2.07176 R23 2.76165 -0.00082 0.00000 -0.00065 -0.00065 2.76100 R24 2.07656 0.00077 0.00000 0.00781 0.00781 2.08437 R25 2.08997 -0.00001 0.00000 0.00281 0.00281 2.09277 R26 2.75426 0.00029 0.00000 0.00580 0.00580 2.76006 R27 1.92444 0.00055 0.00000 0.00506 0.00506 1.92950 R28 2.06724 0.00064 0.00000 0.00395 0.00395 2.07119 R29 2.06999 0.00097 0.00000 0.00738 0.00738 2.07737 R30 2.09085 0.00013 0.00000 0.00050 0.00050 2.09136 R31 2.64113 0.00157 0.00000 0.00856 0.00860 2.64973 R32 2.64465 0.00174 0.00000 0.00514 0.00518 2.64983 R33 2.63612 0.00134 0.00000 0.00632 0.00632 2.64244 R34 2.05491 0.00055 0.00000 0.00446 0.00446 2.05938 R35 2.63365 0.00138 0.00000 0.00653 0.00649 2.64014 R36 2.05178 0.00073 0.00000 0.00502 0.00502 2.05680 R37 2.63760 0.00134 0.00000 0.00855 0.00851 2.64611 R38 2.05166 0.00067 0.00000 0.00494 0.00494 2.05660 R39 2.63233 0.00121 0.00000 0.00190 0.00190 2.63424 R40 2.05190 0.00076 0.00000 0.00510 0.00510 2.05700 R41 2.05002 0.00073 0.00000 0.00704 0.00704 2.05706 A1 1.95936 -0.00138 0.00000 -0.02480 -0.02494 1.93443 A2 1.95754 -0.00089 0.00000 -0.02046 -0.02062 1.93692 A3 1.95412 -0.00050 0.00000 0.01641 0.01650 1.97062 A4 1.85611 0.00157 0.00000 0.01290 0.01252 1.86863 A5 1.85402 0.00122 0.00000 0.02160 0.02170 1.87571 A6 1.87604 0.00025 0.00000 -0.00305 -0.00298 1.87306 A7 2.09472 0.00002 0.00000 0.01269 0.01270 2.10742 A8 2.10498 -0.00023 0.00000 -0.02479 -0.02473 2.08025 A9 2.08295 0.00021 0.00000 0.01080 0.00993 2.09288 A10 2.10623 0.00012 0.00000 -0.00107 -0.00150 2.10474 A11 2.09109 -0.00016 0.00000 -0.00004 -0.00049 2.09060 A12 2.08556 0.00005 0.00000 0.00239 0.00190 2.08747 A13 2.09284 -0.00050 0.00000 -0.01591 -0.01596 2.07688 A14 2.07753 0.00045 0.00000 0.03672 0.03550 2.11303 A15 2.11254 0.00006 0.00000 -0.01915 -0.02045 2.09209 A16 2.08278 0.00065 0.00000 0.02780 0.02473 2.10751 A17 2.17498 -0.00032 0.00000 -0.06559 -0.06984 2.10514 A18 2.02281 -0.00029 0.00000 0.04923 0.04404 2.06685 A19 2.10254 -0.00031 0.00000 -0.01689 -0.01617 2.08637 A20 2.07194 -0.00015 0.00000 0.00140 0.00102 2.07296 A21 2.10868 0.00046 0.00000 0.01544 0.01510 2.12378 A22 2.09871 -0.00015 0.00000 -0.00253 -0.00284 2.09587 A23 2.09251 0.00005 0.00000 -0.00367 -0.00361 2.08890 A24 2.09196 0.00010 0.00000 0.00618 0.00621 2.09817 A25 2.09865 0.00025 0.00000 -0.09347 -0.09347 2.00518 A26 1.83131 -0.00097 0.00000 -0.02377 -0.02523 1.80608 A27 1.92052 -0.00019 0.00000 -0.06800 -0.06904 1.85147 A28 1.93094 0.00052 0.00000 0.03804 0.03826 1.96920 A29 1.89638 -0.00030 0.00000 -0.01915 -0.02096 1.87542 A30 1.98447 0.00095 0.00000 0.03650 0.03616 2.02063 A31 1.89902 -0.00006 0.00000 0.02972 0.03023 1.92925 A32 1.99610 -0.00025 0.00000 -0.00663 -0.00672 1.98938 A33 1.88763 0.00003 0.00000 0.02057 0.02057 1.90820 A34 1.88427 0.00053 0.00000 -0.00441 -0.00460 1.87967 A35 1.91731 0.00020 0.00000 0.00100 0.00100 1.91831 A36 1.91057 -0.00069 0.00000 -0.01506 -0.01517 1.89540 A37 1.86308 0.00023 0.00000 0.00561 0.00560 1.86869 A38 1.92771 -0.00049 0.00000 -0.00735 -0.00737 1.92034 A39 1.90962 0.00011 0.00000 -0.00728 -0.00727 1.90235 A40 1.92322 0.00027 0.00000 0.01288 0.01280 1.93602 A41 1.87181 0.00040 0.00000 0.01304 0.01306 1.88486 A42 1.97476 -0.00027 0.00000 -0.01806 -0.01802 1.95674 A43 1.85377 0.00001 0.00000 0.00739 0.00744 1.86121 A44 1.97547 -0.00067 0.00000 -0.00850 -0.00850 1.96696 A45 1.90012 0.00017 0.00000 0.00213 0.00211 1.90224 A46 1.90551 0.00010 0.00000 -0.00150 -0.00150 1.90400 A47 1.91155 -0.00027 0.00000 -0.00263 -0.00265 1.90890 A48 1.90701 0.00035 0.00000 0.00596 0.00596 1.91297 A49 2.00044 -0.00049 0.00000 -0.01305 -0.01307 1.98737 A50 1.87659 0.00015 0.00000 0.00439 0.00438 1.88098 A51 1.88793 0.00027 0.00000 0.00586 0.00583 1.89376 A52 1.87628 0.00003 0.00000 0.00053 0.00054 1.87682 A53 2.10627 -0.00092 0.00000 0.00533 0.00486 2.11113 A54 2.10007 0.00114 0.00000 -0.00365 -0.00412 2.09595 A55 2.07580 -0.00020 0.00000 0.00059 0.00030 2.07610 A56 2.10576 0.00016 0.00000 0.00018 0.00023 2.10599 A57 2.08986 -0.00021 0.00000 -0.00603 -0.00610 2.08377 A58 2.08752 0.00004 0.00000 0.00596 0.00590 2.09342 A59 2.09551 -0.00015 0.00000 -0.00291 -0.00292 2.09258 A60 2.08996 0.00010 0.00000 0.00160 0.00161 2.09156 A61 2.09766 0.00004 0.00000 0.00135 0.00135 2.09901 A62 2.08794 0.00014 0.00000 0.00229 0.00222 2.09016 A63 2.09781 -0.00010 0.00000 -0.00122 -0.00120 2.09661 A64 2.09740 -0.00004 0.00000 -0.00112 -0.00110 2.09629 A65 2.09833 0.00003 0.00000 -0.00075 -0.00077 2.09756 A66 2.09429 0.00005 0.00000 0.00172 0.00172 2.09601 A67 2.09056 -0.00008 0.00000 -0.00095 -0.00095 2.08962 A68 2.10295 0.00002 0.00000 0.00032 0.00038 2.10334 A69 2.07664 0.00060 0.00000 0.00834 0.00830 2.08494 A70 2.10350 -0.00061 0.00000 -0.00873 -0.00877 2.09473 D1 -1.47340 0.00013 0.00000 0.04580 0.04587 -1.42753 D2 1.63298 -0.00009 0.00000 0.00287 0.00317 1.63615 D3 2.72103 -0.00029 0.00000 0.06098 0.06069 2.78172 D4 -0.45577 -0.00051 0.00000 0.01804 0.01799 -0.43778 D5 0.61026 0.00039 0.00000 0.06778 0.06765 0.67791 D6 -2.56654 0.00016 0.00000 0.02484 0.02495 -2.54159 D7 3.09934 -0.00011 0.00000 -0.02157 -0.02161 3.07773 D8 -0.06866 0.00022 0.00000 0.03536 0.03453 -0.03412 D9 -0.00749 0.00012 0.00000 0.02155 0.02210 0.01460 D10 3.10769 0.00045 0.00000 0.07847 0.07824 -3.09725 D11 -3.08782 -0.00004 0.00000 -0.01164 -0.01151 -3.09933 D12 0.05460 -0.00003 0.00000 0.01195 0.01130 0.06591 D13 0.01880 -0.00027 0.00000 -0.05424 -0.05379 -0.03499 D14 -3.12196 -0.00026 0.00000 -0.03066 -0.03097 3.13025 D15 -0.01425 0.00024 0.00000 0.05347 0.05199 0.03774 D16 3.10279 0.00051 0.00000 0.12970 0.12872 -3.05167 D17 -3.12952 -0.00008 0.00000 -0.00324 -0.00402 -3.13354 D18 -0.01248 0.00018 0.00000 0.07298 0.07271 0.06024 D19 0.02460 -0.00045 0.00000 -0.09487 -0.09497 -0.07038 D20 3.08525 0.00026 0.00000 0.08462 0.07954 -3.11840 D21 -3.09195 -0.00072 0.00000 -0.17346 -0.17157 3.01967 D22 -0.03129 -0.00002 0.00000 0.00603 0.00294 -0.02835 D23 -0.01340 0.00030 0.00000 0.06252 0.06393 0.05053 D24 3.12129 0.00028 0.00000 0.05535 0.05748 -3.10441 D25 -3.08096 -0.00034 0.00000 -0.09647 -0.10166 3.10056 D26 0.05373 -0.00036 0.00000 -0.10364 -0.10811 -0.05438 D27 0.58159 -0.00213 0.00000 -0.63139 -0.62969 -0.04810 D28 -2.63843 -0.00141 0.00000 -0.45813 -0.45983 -3.09826 D29 -0.00835 0.00005 0.00000 0.01197 0.01118 0.00283 D30 3.13240 0.00005 0.00000 -0.01162 -0.01176 3.12065 D31 3.14029 0.00007 0.00000 0.01935 0.01788 -3.12501 D32 -0.00214 0.00007 0.00000 -0.00424 -0.00506 -0.00720 D33 -2.78690 -0.00051 0.00000 -0.21919 -0.22029 -3.00719 D34 -0.74980 -0.00147 0.00000 -0.28723 -0.28585 -1.03565 D35 1.34921 -0.00134 0.00000 -0.26988 -0.27016 1.07905 D36 3.03276 -0.00068 0.00000 -0.08686 -0.08643 2.94633 D37 -1.10815 -0.00057 0.00000 -0.07467 -0.07424 -1.18240 D38 0.90166 -0.00002 0.00000 -0.05984 -0.05941 0.84225 D39 0.97917 0.00019 0.00000 0.01346 0.01308 0.99225 D40 3.12144 0.00029 0.00000 0.02565 0.02526 -3.13648 D41 -1.15193 0.00084 0.00000 0.04048 0.04009 -1.11183 D42 -1.13823 -0.00014 0.00000 -0.03489 -0.03494 -1.17316 D43 1.00404 -0.00004 0.00000 -0.02271 -0.02275 0.98129 D44 3.01386 0.00051 0.00000 -0.00787 -0.00792 3.00594 D45 -2.51383 0.00050 0.00000 0.06589 0.06631 -2.44752 D46 0.67740 0.00010 0.00000 0.01206 0.01247 0.68987 D47 1.71390 0.00075 0.00000 0.04579 0.04562 1.75953 D48 -1.37805 0.00035 0.00000 -0.00804 -0.00822 -1.38627 D49 -0.40202 0.00056 0.00000 0.02463 0.02439 -0.37763 D50 2.78921 0.00015 0.00000 -0.02920 -0.02945 2.75976 D51 -3.07625 -0.00022 0.00000 -0.00026 -0.00034 -3.07659 D52 -1.01966 0.00004 0.00000 0.00688 0.00684 -1.01283 D53 1.01235 0.00028 0.00000 0.01899 0.01897 1.03131 D54 1.08084 -0.00023 0.00000 -0.02318 -0.02321 1.05763 D55 3.13743 0.00003 0.00000 -0.01604 -0.01604 3.12139 D56 -1.11374 0.00027 0.00000 -0.00393 -0.00391 -1.11765 D57 -0.95959 -0.00022 0.00000 -0.02176 -0.02174 -0.98133 D58 1.09700 0.00005 0.00000 -0.01462 -0.01457 1.08243 D59 3.12901 0.00028 0.00000 -0.00251 -0.00244 3.12657 D60 -3.13930 0.00019 0.00000 0.01188 0.01182 -3.12748 D61 -1.01692 0.00000 0.00000 0.00585 0.00578 -1.01114 D62 1.06422 0.00010 0.00000 0.01698 0.01698 1.08119 D63 -3.09658 -0.00010 0.00000 0.01095 0.01094 -3.08565 D64 -0.97407 -0.00002 0.00000 0.00982 0.00989 -0.96418 D65 1.14831 -0.00021 0.00000 0.00379 0.00386 1.15217 D66 3.05839 -0.00012 0.00000 0.00920 0.00921 3.06761 D67 -1.17342 0.00011 0.00000 0.01645 0.01646 -1.15697 D68 0.93322 0.00007 0.00000 0.01269 0.01268 0.94590 D69 0.93904 0.00004 0.00000 0.01322 0.01323 0.95227 D70 2.99040 0.00027 0.00000 0.02047 0.02047 3.01088 D71 -1.18614 0.00023 0.00000 0.01672 0.01670 -1.16944 D72 -3.07892 -0.00053 0.00000 -0.02845 -0.02859 -3.10751 D73 0.07215 -0.00053 0.00000 -0.04162 -0.04169 0.03046 D74 0.01372 -0.00010 0.00000 0.02452 0.02452 0.03824 D75 -3.11840 -0.00009 0.00000 0.01135 0.01143 -3.10698 D76 3.08463 0.00047 0.00000 0.03119 0.03108 3.11571 D77 -0.07156 0.00044 0.00000 0.02538 0.02526 -0.04630 D78 -0.00818 0.00010 0.00000 -0.02185 -0.02182 -0.03000 D79 3.11881 0.00006 0.00000 -0.02765 -0.02764 3.09117 D80 -0.00855 0.00004 0.00000 -0.00956 -0.00958 -0.01813 D81 -3.13846 0.00000 0.00000 -0.01374 -0.01375 3.13098 D82 3.12359 0.00003 0.00000 0.00353 0.00352 3.12711 D83 -0.00632 -0.00001 0.00000 -0.00066 -0.00064 -0.00697 D84 -0.00233 0.00002 0.00000 -0.00835 -0.00832 -0.01065 D85 -3.13494 -0.00003 0.00000 -0.00034 -0.00032 -3.13526 D86 3.12753 0.00006 0.00000 -0.00415 -0.00414 3.12339 D87 -0.00508 0.00001 0.00000 0.00387 0.00386 -0.00121 D88 0.00783 -0.00002 0.00000 0.01098 0.01099 0.01882 D89 -3.12920 -0.00006 0.00000 0.00789 0.00787 -3.12133 D90 3.14044 0.00003 0.00000 0.00297 0.00299 -3.13975 D91 0.00340 -0.00001 0.00000 -0.00012 -0.00013 0.00327 D92 -0.00253 -0.00004 0.00000 0.00428 0.00426 0.00173 D93 -3.12929 -0.00001 0.00000 0.01003 0.00996 -3.11933 D94 3.13451 0.00000 0.00000 0.00737 0.00738 -3.14130 D95 0.00775 0.00003 0.00000 0.01312 0.01308 0.02083 Item Value Threshold Converged? Maximum Force 0.002518 0.000450 NO RMS Force 0.000644 0.000300 NO Maximum Displacement 2.386206 0.001800 NO RMS Displacement 0.556495 0.001200 NO Predicted change in Energy=-9.087610D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.447129 -0.111001 0.114036 2 6 0 -0.247357 -0.157886 1.602269 3 6 0 0.202782 0.966167 2.297929 4 6 0 0.315157 0.942801 3.693007 5 6 0 0.014467 -0.234208 4.375185 6 6 0 -0.478062 -1.361772 3.685594 7 6 0 -0.607633 -1.316516 2.304249 8 1 0 -0.967839 -2.186350 1.759420 9 1 0 -0.735068 -2.251259 4.253989 10 8 0 0.086161 -0.285676 5.726449 11 6 0 0.544643 0.920268 6.352939 12 6 0 0.714266 0.517814 7.820817 13 6 0 1.451699 1.550877 8.665365 14 7 0 1.642613 1.043766 10.022230 15 6 0 2.329100 1.997940 10.889138 16 1 0 2.375972 1.595469 11.907514 17 1 0 3.360626 2.140469 10.536866 18 1 0 1.849032 2.994374 10.927009 19 1 0 0.731107 0.822069 10.425393 20 1 0 2.447139 1.729917 8.225302 21 1 0 0.920674 2.522644 8.654373 22 1 0 -0.273010 0.312512 8.258251 23 1 0 1.278895 -0.421604 7.845711 24 1 0 1.559288 1.114933 5.941013 25 6 0 -0.373293 2.106017 6.093762 26 6 0 0.150366 3.382548 5.844071 27 6 0 -0.698961 4.475738 5.646904 28 6 0 -2.084093 4.295676 5.676610 29 6 0 -2.614344 3.017584 5.891203 30 6 0 -1.764659 1.931836 6.097024 31 1 0 -2.179156 0.935919 6.242911 32 1 0 -3.692499 2.867837 5.896591 33 1 0 -2.748578 5.142806 5.517753 34 1 0 -0.277877 5.462566 5.463870 35 1 0 1.230869 3.519640 5.807606 36 1 0 0.584801 1.837387 4.249334 37 1 0 0.442228 1.877190 1.755010 38 9 0 -1.647257 0.447676 -0.195363 39 9 0 -0.440661 -1.358471 -0.415956 40 9 0 0.513033 0.605092 -0.525912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502313 0.000000 3 C 2.520330 1.396446 0.000000 4 C 3.807967 2.428811 1.399793 0.000000 5 C 4.287848 2.786295 2.406523 1.393244 0.000000 6 C 3.784364 2.417190 2.794363 2.437275 1.410504 7 C 2.505207 1.401784 2.422283 2.807971 2.418093 8 H 2.699167 2.158346 3.405688 3.895693 3.408520 9 H 4.669350 3.413457 3.880407 3.408766 2.155223 10 O 5.640398 4.139617 3.651775 2.386730 1.354144 11 C 6.400862 4.935438 4.069654 2.669908 2.350620 12 C 7.819125 6.328635 5.564614 4.168778 3.595502 13 C 8.915863 7.462840 6.515054 5.136713 4.863930 14 N 10.191801 8.712732 7.857733 6.467719 6.014416 15 C 11.325101 9.875812 8.910368 7.546760 7.264406 16 H 12.246145 10.777485 9.872331 8.494178 8.103111 17 H 11.322698 9.905907 8.901182 7.586019 7.402850 18 H 11.481990 10.063914 9.015808 7.674145 7.530987 19 H 10.420314 8.931138 8.145893 6.746303 6.183390 20 H 8.806725 7.395179 6.383902 5.070167 4.959747 21 H 9.041257 7.634246 6.583493 5.241918 5.170387 22 H 8.157078 6.672633 6.014905 4.645929 3.931889 23 H 7.928079 6.432694 5.819090 4.476085 3.698439 24 H 6.283493 4.869161 3.890283 2.575077 2.580401 25 C 6.377911 5.031364 4.004931 2.755115 2.929252 26 C 6.737595 5.539471 4.291476 3.256777 3.906023 27 C 7.191260 6.167130 4.934153 4.162667 4.930501 28 C 7.282904 6.309364 5.266015 4.575244 5.159216 29 C 6.918130 5.837910 5.005610 4.209366 4.447820 30 C 6.457957 5.183818 4.385939 3.329132 3.289645 31 H 6.454384 5.144300 4.608409 3.567024 3.109595 32 H 7.269377 6.282134 5.633821 4.962142 5.067441 33 H 7.880312 7.048721 6.043352 5.509648 6.152411 34 H 7.727484 6.819265 5.520128 4.890390 5.807231 35 H 6.958015 5.778772 4.460384 3.456900 4.197956 36 H 4.686340 3.417683 2.170932 1.087424 2.152354 37 H 2.727023 2.154157 1.087225 2.155241 3.392093 38 F 1.359469 2.357522 3.147694 4.383565 4.910824 39 F 1.355402 2.356268 3.630858 4.769768 4.942280 40 F 1.358025 2.385263 2.863687 4.237037 4.997373 6 7 8 9 10 6 C 0.000000 7 C 1.388146 0.000000 8 H 2.151733 1.087749 0.000000 9 H 1.086421 2.165980 2.506246 0.000000 10 O 2.375168 3.640801 4.523361 2.589608 0.000000 11 C 3.656277 4.766847 5.747964 4.012709 1.434223 12 C 4.696228 5.961938 6.847080 4.742425 2.329482 13 C 6.083225 7.275066 8.216636 6.220806 3.724895 14 N 7.101890 8.378649 9.247818 7.055718 4.758539 15 C 8.429643 9.659728 10.570234 8.453994 6.074457 16 H 9.191886 10.469205 11.334330 9.113305 6.854743 17 H 8.598904 9.771069 10.700492 8.691175 6.304634 18 H 8.765242 9.948415 10.900429 8.872622 6.396269 19 H 7.187221 8.504043 9.329313 7.048492 4.870639 20 H 6.222885 7.326067 8.294990 6.461233 3.985110 21 H 6.460180 7.576209 8.560461 6.700374 4.141957 22 H 4.873856 6.181896 6.997278 4.777084 2.626186 23 H 4.612742 5.921795 6.723472 4.506013 2.435644 24 H 3.920686 4.881961 5.896656 4.409236 2.043978 25 C 4.223247 5.111659 6.128982 4.743574 2.462968 26 C 5.250002 5.931788 6.996241 5.920484 3.670671 27 C 6.162147 6.688190 7.718047 6.869788 4.826365 28 C 6.208881 6.711889 7.655525 6.834184 5.069642 29 C 5.348567 5.973069 6.845695 5.828623 4.269823 30 C 4.279974 5.125977 6.034002 4.685628 2.912081 31 H 3.835750 4.801688 5.596209 4.024836 2.625012 32 H 5.754191 6.319029 7.077059 6.135933 4.924618 33 H 7.128927 7.525497 8.426899 7.766821 6.127619 34 H 7.055064 7.486514 8.526717 7.821504 5.765739 35 H 5.590310 6.248360 7.333516 6.291415 3.974590 36 H 3.417909 3.892603 4.980043 4.296406 2.633991 37 H 3.881361 3.406410 4.301240 4.967395 4.536199 38 F 4.438800 3.231293 3.349758 5.283282 6.213727 39 F 4.101721 2.725647 2.386537 4.763625 6.257601 40 F 4.752642 3.599761 3.899727 5.706483 6.329905 11 12 13 14 15 11 C 0.000000 12 C 1.531472 0.000000 13 C 2.562759 1.524562 0.000000 14 N 3.832034 2.446359 1.461058 0.000000 15 C 4.992271 3.770021 2.432050 1.460562 0.000000 16 H 5.887527 4.541333 3.371617 2.096780 1.096025 17 H 5.188824 4.124700 2.737542 2.102183 1.099298 18 H 5.188975 4.131522 2.712304 2.160117 1.106698 19 H 4.077903 2.622341 2.036691 1.021046 2.037478 20 H 2.789403 2.153057 1.103002 2.084950 2.679887 21 H 2.829418 2.181001 1.107447 2.139931 2.693167 22 H 2.160587 1.099186 2.161923 2.704804 4.066105 23 H 2.137315 1.096326 2.142983 2.648931 4.027353 24 H 1.112242 2.145758 2.761108 4.082688 5.084905 25 C 1.521768 2.586096 3.201861 4.541488 5.505473 26 C 2.545039 3.525934 3.606686 5.015348 5.667162 27 C 3.832284 4.731625 4.721362 6.033645 6.541380 28 C 4.331403 5.167270 5.382230 6.583895 7.205991 29 C 3.819834 4.588235 5.136137 6.251641 7.103285 30 C 2.534094 3.334064 4.133577 5.273083 6.302982 31 H 2.726065 3.322121 4.407898 5.375946 6.560464 32 H 4.685579 5.352086 5.988594 6.986526 7.870318 33 H 5.419656 6.219803 6.360169 7.508329 8.032732 34 H 4.701005 5.566877 5.342501 6.632701 6.945034 35 H 2.743178 3.651145 3.477295 4.905358 5.416978 36 H 2.295185 3.809663 4.509427 5.922426 6.866976 37 H 4.697567 6.222212 6.991317 8.395382 9.327763 38 F 6.921562 8.357084 9.451618 10.750710 11.877748 39 F 7.209813 8.526354 9.721919 10.911759 12.113720 40 F 6.886140 8.349610 9.287366 10.617517 11.642229 16 17 18 19 20 16 H 0.000000 17 H 1.773484 0.000000 18 H 1.787734 1.779405 0.000000 19 H 2.345296 2.943633 2.494050 0.000000 20 H 3.685353 2.519194 3.042335 2.934171 0.000000 21 H 3.682454 3.105350 2.499850 2.462600 1.772742 22 H 4.688305 4.662276 4.337939 2.442213 3.067464 23 H 4.665877 4.259124 4.635554 2.915742 2.477484 24 H 6.041277 5.041667 5.336329 4.569608 2.526749 25 C 6.451266 5.803835 5.393346 4.650940 3.555243 26 C 6.701665 5.819867 5.373305 5.280324 3.698191 27 C 7.546284 6.770927 6.047000 6.182907 4.907710 28 C 8.124498 7.609991 6.688015 6.522441 5.797501 29 C 7.944914 7.619171 6.729160 6.047413 5.720552 30 C 7.142812 6.784118 6.125071 5.118125 4.723302 31 H 7.298762 7.111833 6.511859 5.096640 5.095382 32 H 8.635766 8.473947 7.485297 6.653082 6.664302 33 H 8.926011 8.457417 7.417131 7.406883 6.780422 34 H 7.969812 7.071797 6.360943 6.867967 5.383669 35 H 6.497890 5.366924 5.183272 5.371276 3.244638 36 H 7.868580 6.879689 6.894073 6.260670 4.391831 37 H 10.338862 9.257826 9.346270 8.739123 6.775399 38 F 12.805602 11.963493 11.933854 10.890236 9.450705 39 F 12.981798 12.110188 12.363365 11.120370 9.620232 40 F 12.611164 11.526110 11.775523 10.955624 9.032704 21 22 23 24 25 21 H 0.000000 22 H 2.542927 0.000000 23 H 3.074224 1.765651 0.000000 24 H 3.122788 3.061174 2.463217 0.000000 25 C 2.899079 2.812780 3.491119 2.177257 0.000000 26 C 3.038192 3.928440 4.444290 2.671430 1.402176 27 C 3.934802 4.932851 5.721068 4.059704 2.433376 28 C 4.586867 5.080403 6.186066 4.843683 2.809886 29 C 4.514025 4.289776 5.550263 4.587130 2.427817 30 C 3.755010 3.085146 4.226086 3.426411 1.402230 31 H 4.235775 2.843172 4.045980 3.754884 2.156970 32 H 5.385711 4.878528 6.271702 5.536778 3.411213 33 H 5.492454 6.080339 7.252764 5.912751 3.898186 34 H 4.500998 5.859321 6.536066 4.743917 3.416473 35 H 3.032211 4.307317 4.437294 2.430694 2.157209 36 H 4.470656 4.374072 4.303340 2.081669 2.095715 37 H 6.945987 6.726955 6.563619 4.399032 4.420656 38 F 9.445506 8.565653 8.600981 6.955737 6.627682 39 F 9.959275 8.835279 8.490567 7.108345 7.374526 40 F 9.387268 8.824113 8.469044 6.570822 6.845322 26 27 28 29 30 26 C 0.000000 27 C 1.398319 0.000000 28 C 2.419639 1.397102 0.000000 29 C 2.789093 2.419625 1.400263 0.000000 30 C 2.415755 2.794594 2.422092 1.393978 0.000000 31 H 3.401727 3.882849 3.408475 2.155554 1.088550 32 H 3.877538 3.407192 2.161964 1.088518 2.152403 33 H 3.407179 2.159303 1.088304 2.161957 3.407930 34 H 2.157410 1.088413 2.160858 3.408758 3.882970 35 H 1.089775 2.159674 3.407105 3.878751 3.402656 36 H 2.262618 3.249945 3.899140 3.784590 2.990458 37 H 4.367116 4.816804 5.254552 5.267942 4.870977 38 F 6.951236 7.159373 7.034059 6.677272 6.466115 39 F 7.874929 8.418015 8.472875 7.978409 7.416063 40 F 6.958625 7.386100 7.670511 7.535248 7.128212 31 32 33 34 35 31 H 0.000000 32 H 2.478397 0.000000 33 H 4.306739 2.491986 0.000000 34 H 4.971147 4.310396 2.491890 0.000000 35 H 4.300393 4.967124 4.307515 2.483834 0.000000 36 H 3.525118 4.697933 4.862725 3.919340 2.382350 37 H 5.281941 5.935490 5.916394 5.208561 4.443324 38 F 6.478632 6.866738 7.476419 7.684480 7.331863 39 F 7.254454 8.263436 9.099560 9.006963 8.082246 40 F 7.292071 8.003440 8.231332 7.752294 7.008803 36 37 38 39 40 36 H 0.000000 37 H 2.498712 0.000000 38 F 5.164175 3.195843 0.000000 39 F 5.747174 3.995258 2.183279 0.000000 40 F 4.932207 2.612633 2.191094 2.185681 0.000000 Stoichiometry C17H18F3NO Framework group C1[X(C17H18F3NO)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.666697 -0.181321 0.364737 2 6 0 3.225730 -0.531152 0.123531 3 6 0 2.207798 0.102164 0.839623 4 6 0 0.863722 -0.170485 0.559372 5 6 0 0.555601 -1.117925 -0.414563 6 6 0 1.575336 -1.733724 -1.169846 7 6 0 2.903524 -1.435685 -0.897742 8 1 0 3.699327 -1.918872 -1.460260 9 1 0 1.296723 -2.442151 -1.944971 10 8 0 -0.733134 -1.387864 -0.730791 11 6 0 -1.706908 -0.679240 0.048062 12 6 0 -3.034348 -1.314040 -0.376601 13 6 0 -4.217111 -0.923976 0.502722 14 7 0 -5.415631 -1.643091 0.077148 15 6 0 -6.591859 -1.297728 0.871159 16 1 0 -7.470625 -1.807497 0.459849 17 1 0 -6.454699 -1.646567 1.904577 18 1 0 -6.802254 -0.211941 0.910929 19 1 0 -5.600515 -1.429357 -0.904010 20 1 0 -3.999575 -1.211174 1.545224 21 1 0 -4.366579 0.173336 0.500688 22 1 0 -3.244071 -1.052969 -1.423534 23 1 0 -2.911604 -2.402672 -0.334824 24 1 0 -1.523206 -0.966755 1.106680 25 6 0 -1.611839 0.830299 -0.119366 26 6 0 -1.777016 1.689398 0.976427 27 6 0 -1.728780 3.076765 0.808553 28 6 0 -1.492478 3.617157 -0.457952 29 6 0 -1.292350 2.764982 -1.550877 30 6 0 -1.350776 1.382560 -1.381547 31 1 0 -1.174258 0.722189 -2.228715 32 1 0 -1.089075 3.179930 -2.536457 33 1 0 -1.448301 4.696291 -0.591825 34 1 0 -1.868587 3.731294 1.666859 35 1 0 -1.947810 1.266851 1.966322 36 1 0 0.065070 0.377818 1.053347 37 1 0 2.459456 0.834213 1.603057 38 9 0 5.011937 0.943079 -0.316943 39 9 0 5.485097 -1.173206 -0.063634 40 9 0 4.945790 0.035047 1.676044 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5125492 0.1243259 0.1102365 Standard basis: 6-31G(d) (6D, 7F) There are 366 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 688 primitive gaussians, 366 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1776.3726488047 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 4.08D-04 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-13362/379055/Gau-16304.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988665 0.145634 0.005415 0.036106 Ang= 17.27 deg. ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Petite list 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1088.12799727 A.U. after 15 cycles NFock= 15 Conv=0.56D-08 -V/T= 2.0087 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104554 -0.001553882 0.004229463 2 6 0.000662260 0.000599944 -0.001181528 3 6 -0.000851146 0.000369919 0.002042470 4 6 0.005771576 0.001152246 -0.020491088 5 6 -0.011141082 -0.001399827 -0.006584303 6 6 0.004998679 0.003328956 0.004788228 7 6 0.002668364 -0.001233631 0.001132954 8 1 0.000401869 0.001763973 0.001775497 9 1 -0.000122427 0.000499802 -0.000620743 10 8 -0.004214793 -0.002643768 0.001090009 11 6 0.013174658 -0.006408976 0.006236162 12 6 -0.001756614 0.002325601 0.002679081 13 6 0.001000336 0.001175135 0.002328484 14 7 0.002214842 0.000212018 0.000886588 15 6 -0.000403920 -0.000780998 -0.000264592 16 1 0.000141615 0.000642384 -0.000644021 17 1 -0.001735780 -0.000593480 0.000338646 18 1 0.000573030 0.000127230 0.000672897 19 1 0.001356532 0.000893294 -0.000955484 20 1 -0.001538335 0.000351799 0.002009037 21 1 0.000173349 -0.000310968 -0.001691834 22 1 -0.000186458 0.000139977 -0.000995380 23 1 -0.000810104 0.000736807 -0.000264513 24 1 -0.006864067 0.004193871 0.003435090 25 6 -0.005338302 0.002078278 0.010434424 26 6 -0.001804688 0.002454988 0.007041859 27 6 0.000503400 -0.001716307 0.000393560 28 6 -0.001103732 -0.001244382 -0.000586025 29 6 0.000469405 0.003148929 -0.000271981 30 6 0.001221346 -0.000541533 0.002473813 31 1 0.000955005 0.001388564 0.000457007 32 1 0.001260011 0.000345509 -0.000125515 33 1 0.000756357 -0.000959828 0.000179021 34 1 -0.000475007 -0.001174107 0.000144569 35 1 -0.000794850 0.000468103 0.000249768 36 1 0.002326128 -0.008532233 -0.016537414 37 1 0.000404285 -0.000973695 0.000203451 38 9 0.004277272 -0.000231111 -0.003902887 39 9 -0.000677900 0.003013549 -0.002944860 40 9 -0.005595670 -0.001112153 0.002840091 ------------------------------------------------------------------- Cartesian Forces: Max 0.020491088 RMS 0.003887242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.111928105 RMS 0.010776367 Search for a local minimum. Step number 9 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 8 DE= 1.11D-02 DEPred=-9.09D-03 R=-1.23D+00 Trust test=-1.23D+00 RLast= 1.01D+00 DXMaxT set to 8.96D-01 ITU= -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.61577. Iteration 1 RMS(Cart)= 0.21991937 RMS(Int)= 0.02303868 Iteration 2 RMS(Cart)= 0.14623964 RMS(Int)= 0.00763350 Iteration 3 RMS(Cart)= 0.01177216 RMS(Int)= 0.00022295 Iteration 4 RMS(Cart)= 0.00008915 RMS(Int)= 0.00021930 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00021930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83896 0.00003 -0.00388 0.00000 -0.00388 2.83508 R2 2.56902 -0.00298 -0.00577 0.00000 -0.00577 2.56325 R3 2.56134 -0.00162 -0.00449 0.00000 -0.00449 2.55685 R4 2.56630 -0.00588 -0.00613 0.00000 -0.00613 2.56017 R5 2.63890 -0.00575 -0.00048 0.00000 -0.00039 2.63851 R6 2.64899 -0.00403 -0.00569 0.00000 -0.00558 2.64340 R7 2.64522 -0.00325 -0.01098 0.00000 -0.01099 2.63423 R8 2.05456 -0.00083 -0.00387 0.00000 -0.00387 2.05069 R9 2.63285 0.01674 0.00968 0.00000 0.00957 2.64242 R10 2.05493 -0.01490 -0.00429 0.00000 -0.00429 2.05064 R11 2.66547 -0.00361 -0.01306 0.00000 -0.01315 2.65232 R12 2.55896 0.03483 0.01740 0.00000 0.01740 2.57636 R13 2.62322 -0.00111 0.00035 0.00000 0.00037 2.62359 R14 2.05304 -0.00070 -0.00234 0.00000 -0.00234 2.05070 R15 2.05555 -0.00243 -0.00482 0.00000 -0.00482 2.05073 R16 2.71029 0.02111 0.01559 0.00000 0.01559 2.72588 R17 2.89406 0.00253 0.00564 0.00000 0.00564 2.89970 R18 2.10183 -0.00680 -0.01999 0.00000 -0.01999 2.08184 R19 2.87573 0.00247 -0.00274 0.00000 -0.00274 2.87299 R20 2.88100 0.00351 0.00860 0.00000 0.00860 2.88960 R21 2.07716 -0.00025 0.00003 0.00000 0.00003 2.07719 R22 2.07176 -0.00106 -0.00258 0.00000 -0.00258 2.06917 R23 2.76100 0.00014 0.00040 0.00000 0.00040 2.76140 R24 2.08437 -0.00213 -0.00481 0.00000 -0.00481 2.07956 R25 2.09277 -0.00034 -0.00173 0.00000 -0.00173 2.09104 R26 2.76006 -0.00100 -0.00357 0.00000 -0.00357 2.75649 R27 1.92950 -0.00178 -0.00311 0.00000 -0.00311 1.92638 R28 2.07119 -0.00083 -0.00243 0.00000 -0.00243 2.06875 R29 2.07737 -0.00181 -0.00455 0.00000 -0.00455 2.07283 R30 2.09136 -0.00011 -0.00031 0.00000 -0.00031 2.09105 R31 2.64973 -0.00092 -0.00530 0.00000 -0.00531 2.64442 R32 2.64983 -0.00221 -0.00319 0.00000 -0.00320 2.64663 R33 2.64244 -0.00256 -0.00389 0.00000 -0.00389 2.63855 R34 2.05938 -0.00073 -0.00275 0.00000 -0.00275 2.05663 R35 2.64014 -0.00161 -0.00400 0.00000 -0.00399 2.63615 R36 2.05680 -0.00127 -0.00309 0.00000 -0.00309 2.05371 R37 2.64611 -0.00347 -0.00524 0.00000 -0.00523 2.64088 R38 2.05660 -0.00123 -0.00304 0.00000 -0.00304 2.05355 R39 2.63424 0.00049 -0.00117 0.00000 -0.00117 2.63307 R40 2.05700 -0.00130 -0.00314 0.00000 -0.00314 2.05386 R41 2.05706 -0.00158 -0.00433 0.00000 -0.00433 2.05273 A1 1.93443 0.00682 0.01535 0.00000 0.01539 1.94982 A2 1.93692 0.00679 0.01270 0.00000 0.01274 1.94966 A3 1.97062 -0.00306 -0.01016 0.00000 -0.01018 1.96044 A4 1.86863 -0.00459 -0.00771 0.00000 -0.00762 1.86101 A5 1.87571 -0.00496 -0.01336 0.00000 -0.01338 1.86233 A6 1.87306 -0.00169 0.00184 0.00000 0.00182 1.87488 A7 2.10742 -0.00268 -0.00782 0.00000 -0.00782 2.09960 A8 2.08025 0.00643 0.01523 0.00000 0.01522 2.09547 A9 2.09288 -0.00368 -0.00612 0.00000 -0.00592 2.08697 A10 2.10474 0.00311 0.00092 0.00000 0.00103 2.10577 A11 2.09060 -0.00168 0.00030 0.00000 0.00041 2.09101 A12 2.08747 -0.00141 -0.00117 0.00000 -0.00107 2.08640 A13 2.07688 0.00549 0.00983 0.00000 0.00984 2.08672 A14 2.11303 -0.01301 -0.02186 0.00000 -0.02156 2.09147 A15 2.09209 0.00760 0.01259 0.00000 0.01289 2.10498 A16 2.10751 -0.01624 -0.01523 0.00000 -0.01452 2.09299 A17 2.10514 0.05976 0.04301 0.00000 0.04415 2.14928 A18 2.06685 -0.04293 -0.02712 0.00000 -0.02601 2.04084 A19 2.08637 0.00961 0.00996 0.00000 0.00981 2.09618 A20 2.07296 -0.00445 -0.00063 0.00000 -0.00055 2.07241 A21 2.12378 -0.00516 -0.00930 0.00000 -0.00922 2.11456 A22 2.09587 0.00191 0.00175 0.00000 0.00182 2.09769 A23 2.08890 -0.00035 0.00222 0.00000 0.00221 2.09112 A24 2.09817 -0.00156 -0.00382 0.00000 -0.00383 2.09434 A25 2.00518 0.11193 0.05756 0.00000 0.05756 2.06274 A26 1.80608 -0.00380 0.01554 0.00000 0.01590 1.82198 A27 1.85147 0.00041 0.04251 0.00000 0.04276 1.89424 A28 1.96920 0.01634 -0.02356 0.00000 -0.02362 1.94558 A29 1.87542 0.00418 0.01291 0.00000 0.01334 1.88876 A30 2.02063 -0.02233 -0.02227 0.00000 -0.02220 1.99843 A31 1.92925 0.00596 -0.01861 0.00000 -0.01874 1.91051 A32 1.98938 0.00080 0.00414 0.00000 0.00416 1.99354 A33 1.90820 -0.00102 -0.01266 0.00000 -0.01267 1.89553 A34 1.87967 -0.00026 0.00283 0.00000 0.00287 1.88254 A35 1.91831 0.00012 -0.00062 0.00000 -0.00062 1.91769 A36 1.89540 0.00019 0.00934 0.00000 0.00937 1.90477 A37 1.86869 0.00015 -0.00345 0.00000 -0.00345 1.86524 A38 1.92034 0.00152 0.00454 0.00000 0.00454 1.92489 A39 1.90235 0.00094 0.00448 0.00000 0.00447 1.90682 A40 1.93602 -0.00172 -0.00788 0.00000 -0.00786 1.92816 A41 1.88486 -0.00163 -0.00804 0.00000 -0.00804 1.87682 A42 1.95674 0.00098 0.01109 0.00000 0.01108 1.96782 A43 1.86121 -0.00014 -0.00458 0.00000 -0.00460 1.85662 A44 1.96696 0.00149 0.00524 0.00000 0.00524 1.97220 A45 1.90224 -0.00076 -0.00130 0.00000 -0.00130 1.90094 A46 1.90400 -0.00041 0.00093 0.00000 0.00093 1.90493 A47 1.90890 0.00040 0.00163 0.00000 0.00164 1.91054 A48 1.91297 -0.00096 -0.00367 0.00000 -0.00367 1.90930 A49 1.98737 0.00138 0.00805 0.00000 0.00805 1.99542 A50 1.88098 -0.00005 -0.00270 0.00000 -0.00270 1.87828 A51 1.89376 -0.00072 -0.00359 0.00000 -0.00358 1.89018 A52 1.87682 -0.00013 -0.00033 0.00000 -0.00034 1.87649 A53 2.11113 0.00080 -0.00299 0.00000 -0.00288 2.10825 A54 2.09595 0.00006 0.00254 0.00000 0.00265 2.09860 A55 2.07610 -0.00085 -0.00018 0.00000 -0.00011 2.07598 A56 2.10599 0.00036 -0.00014 0.00000 -0.00015 2.10583 A57 2.08377 0.00035 0.00375 0.00000 0.00377 2.08754 A58 2.09342 -0.00070 -0.00363 0.00000 -0.00362 2.08981 A59 2.09258 0.00069 0.00180 0.00000 0.00180 2.09439 A60 2.09156 -0.00037 -0.00099 0.00000 -0.00099 2.09057 A61 2.09901 -0.00032 -0.00083 0.00000 -0.00083 2.09818 A62 2.09016 -0.00053 -0.00137 0.00000 -0.00135 2.08881 A63 2.09661 0.00026 0.00074 0.00000 0.00074 2.09734 A64 2.09629 0.00028 0.00068 0.00000 0.00068 2.09697 A65 2.09756 0.00033 0.00047 0.00000 0.00048 2.09803 A66 2.09601 -0.00036 -0.00106 0.00000 -0.00106 2.09495 A67 2.08962 0.00003 0.00058 0.00000 0.00058 2.09020 A68 2.10334 0.00006 -0.00024 0.00000 -0.00025 2.10309 A69 2.08494 -0.00045 -0.00511 0.00000 -0.00510 2.07984 A70 2.09473 0.00038 0.00540 0.00000 0.00541 2.10014 D1 -1.42753 0.00157 -0.02825 0.00000 -0.02827 -1.45580 D2 1.63615 0.00241 -0.00195 0.00000 -0.00202 1.63413 D3 2.78172 -0.00148 -0.03737 0.00000 -0.03731 2.74442 D4 -0.43778 -0.00064 -0.01108 0.00000 -0.01106 -0.44884 D5 0.67791 -0.00204 -0.04166 0.00000 -0.04163 0.63628 D6 -2.54159 -0.00120 -0.01536 0.00000 -0.01538 -2.55697 D7 3.07773 0.00015 0.01331 0.00000 0.01332 3.09105 D8 -0.03412 -0.00082 -0.02126 0.00000 -0.02108 -0.05520 D9 0.01460 -0.00114 -0.01361 0.00000 -0.01374 0.00086 D10 -3.09725 -0.00211 -0.04818 0.00000 -0.04814 3.13780 D11 -3.09933 0.00000 0.00709 0.00000 0.00706 -3.09227 D12 0.06591 0.00023 -0.00696 0.00000 -0.00681 0.05910 D13 -0.03499 0.00087 0.03312 0.00000 0.03302 -0.00197 D14 3.13025 0.00110 0.01907 0.00000 0.01916 -3.13377 D15 0.03774 -0.00082 -0.03202 0.00000 -0.03168 0.00605 D16 -3.05167 -0.00282 -0.07926 0.00000 -0.07906 -3.13072 D17 -3.13354 0.00014 0.00247 0.00000 0.00265 -3.13089 D18 0.06024 -0.00186 -0.04477 0.00000 -0.04472 0.01551 D19 -0.07038 0.00378 0.05848 0.00000 0.05853 -0.01184 D20 -3.11840 -0.00146 -0.04898 0.00000 -0.04783 3.11696 D21 3.01967 0.00512 0.10565 0.00000 0.10523 3.12490 D22 -0.02835 -0.00011 -0.00181 0.00000 -0.00114 -0.02949 D23 0.05053 -0.00398 -0.03936 0.00000 -0.03972 0.01081 D24 -3.10441 -0.00392 -0.03540 0.00000 -0.03592 -3.14033 D25 3.10056 0.00653 0.06260 0.00000 0.06385 -3.11877 D26 -0.05438 0.00659 0.06657 0.00000 0.06765 0.01327 D27 -0.04810 0.01592 0.38774 0.00000 0.38738 0.33928 D28 -3.09826 0.00956 0.28315 0.00000 0.28351 -2.81475 D29 0.00283 0.00125 -0.00689 0.00000 -0.00669 -0.00386 D30 3.12065 0.00104 0.00724 0.00000 0.00728 3.12793 D31 -3.12501 0.00118 -0.01101 0.00000 -0.01066 -3.13567 D32 -0.00720 0.00097 0.00311 0.00000 0.00331 -0.00388 D33 -3.00719 0.00745 0.13565 0.00000 0.13590 -2.87129 D34 -1.03565 0.01066 0.17602 0.00000 0.17570 -0.85995 D35 1.07905 0.02797 0.16635 0.00000 0.16642 1.24547 D36 2.94633 -0.00091 0.05322 0.00000 0.05312 2.99946 D37 -1.18240 -0.00097 0.04572 0.00000 0.04562 -1.13677 D38 0.84225 -0.00147 0.03658 0.00000 0.03649 0.87874 D39 0.99225 -0.00132 -0.00805 0.00000 -0.00797 0.98428 D40 -3.13648 -0.00138 -0.01556 0.00000 -0.01547 3.13123 D41 -1.11183 -0.00188 -0.02469 0.00000 -0.02460 -1.13644 D42 -1.17316 0.00328 0.02151 0.00000 0.02152 -1.15164 D43 0.98129 0.00322 0.01401 0.00000 0.01402 0.99531 D44 3.00594 0.00271 0.00488 0.00000 0.00489 3.01083 D45 -2.44752 -0.01111 -0.04083 0.00000 -0.04093 -2.48845 D46 0.68987 -0.00833 -0.00768 0.00000 -0.00777 0.68210 D47 1.75953 -0.00213 -0.02809 0.00000 -0.02806 1.73147 D48 -1.38627 0.00065 0.00506 0.00000 0.00510 -1.38117 D49 -0.37763 0.00420 -0.01502 0.00000 -0.01496 -0.39259 D50 2.75976 0.00698 0.01813 0.00000 0.01819 2.77796 D51 -3.07659 0.00022 0.00021 0.00000 0.00023 -3.07636 D52 -1.01283 -0.00030 -0.00421 0.00000 -0.00420 -1.01703 D53 1.03131 -0.00091 -0.01168 0.00000 -0.01167 1.01964 D54 1.05763 0.00089 0.01429 0.00000 0.01430 1.07193 D55 3.12139 0.00037 0.00987 0.00000 0.00987 3.13127 D56 -1.11765 -0.00024 0.00241 0.00000 0.00240 -1.11525 D57 -0.98133 0.00054 0.01339 0.00000 0.01338 -0.96795 D58 1.08243 0.00002 0.00897 0.00000 0.00896 1.09139 D59 3.12657 -0.00059 0.00150 0.00000 0.00149 3.12805 D60 -3.12748 0.00049 -0.00728 0.00000 -0.00726 -3.13475 D61 -1.01114 0.00042 -0.00356 0.00000 -0.00355 -1.01468 D62 1.08119 -0.00054 -0.01045 0.00000 -0.01045 1.07074 D63 -3.08565 -0.00061 -0.00674 0.00000 -0.00673 -3.09238 D64 -0.96418 0.00008 -0.00609 0.00000 -0.00611 -0.97029 D65 1.15217 0.00001 -0.00237 0.00000 -0.00239 1.14977 D66 3.06761 0.00011 -0.00567 0.00000 -0.00568 3.06193 D67 -1.15697 -0.00028 -0.01013 0.00000 -0.01014 -1.16710 D68 0.94590 -0.00021 -0.00781 0.00000 -0.00781 0.93810 D69 0.95227 0.00037 -0.00815 0.00000 -0.00815 0.94412 D70 3.01088 -0.00001 -0.01261 0.00000 -0.01261 2.99827 D71 -1.16944 0.00006 -0.01028 0.00000 -0.01028 -1.17971 D72 -3.10751 0.00093 0.01761 0.00000 0.01764 -3.08987 D73 0.03046 0.00132 0.02567 0.00000 0.02569 0.05615 D74 0.03824 -0.00182 -0.01510 0.00000 -0.01510 0.02314 D75 -3.10698 -0.00143 -0.00704 0.00000 -0.00706 -3.11403 D76 3.11571 -0.00096 -0.01914 0.00000 -0.01911 3.09660 D77 -0.04630 -0.00114 -0.01556 0.00000 -0.01553 -0.06183 D78 -0.03000 0.00177 0.01344 0.00000 0.01343 -0.01657 D79 3.09117 0.00159 0.01702 0.00000 0.01701 3.10819 D80 -0.01813 0.00065 0.00590 0.00000 0.00591 -0.01222 D81 3.13098 0.00058 0.00846 0.00000 0.00847 3.13945 D82 3.12711 0.00026 -0.00217 0.00000 -0.00217 3.12494 D83 -0.00697 0.00020 0.00040 0.00000 0.00039 -0.00657 D84 -0.01065 0.00056 0.00512 0.00000 0.00512 -0.00554 D85 -3.13526 -0.00005 0.00020 0.00000 0.00019 -3.13506 D86 3.12339 0.00063 0.00255 0.00000 0.00255 3.12594 D87 -0.00121 0.00002 -0.00238 0.00000 -0.00238 -0.00359 D88 0.01882 -0.00062 -0.00677 0.00000 -0.00677 0.01205 D89 -3.12133 -0.00065 -0.00485 0.00000 -0.00484 -3.12617 D90 -3.13975 0.00000 -0.00184 0.00000 -0.00185 3.14158 D91 0.00327 -0.00004 0.00008 0.00000 0.00008 0.00336 D92 0.00173 -0.00055 -0.00262 0.00000 -0.00262 -0.00089 D93 -3.11933 -0.00037 -0.00613 0.00000 -0.00612 -3.12545 D94 -3.14130 -0.00052 -0.00454 0.00000 -0.00454 3.13734 D95 0.02083 -0.00033 -0.00805 0.00000 -0.00805 0.01279 Item Value Threshold Converged? Maximum Force 0.111928 0.000450 NO RMS Force 0.010776 0.000300 NO Maximum Displacement 1.595932 0.001800 NO RMS Displacement 0.349619 0.001200 NO Predicted change in Energy=-1.101201D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.217021 -0.344008 -0.022291 2 6 0 -0.114348 -0.300633 1.473825 3 6 0 0.692151 0.653558 2.097174 4 6 0 0.746430 0.739355 3.487447 5 6 0 -0.009692 -0.144807 4.263208 6 6 0 -0.826766 -1.100472 3.639480 7 6 0 -0.875314 -1.177438 2.254124 8 1 0 -1.497877 -1.925327 1.773777 9 1 0 -1.406307 -1.776299 4.259975 10 8 0 0.009786 -0.144280 5.626421 11 6 0 0.485385 1.038958 6.300570 12 6 0 0.750509 0.577372 7.739737 13 6 0 1.453163 1.617654 8.612819 14 7 0 1.741714 1.060072 9.932346 15 6 0 2.405886 2.008839 10.819163 16 1 0 2.520753 1.561549 11.811730 17 1 0 3.409985 2.225538 10.434456 18 1 0 1.877064 2.974233 10.932212 19 1 0 0.868057 0.756811 10.361216 20 1 0 2.414012 1.889938 8.150613 21 1 0 0.856188 2.548004 8.662661 22 1 0 -0.206492 0.290017 8.197805 23 1 0 1.365445 -0.327464 7.694329 24 1 0 1.446627 1.335391 5.851347 25 6 0 -0.505747 2.185319 6.178578 26 6 0 -0.061435 3.502249 6.015747 27 6 0 -0.971838 4.559699 5.965705 28 6 0 -2.340271 4.307161 6.063787 29 6 0 -2.792945 2.992605 6.205289 30 6 0 -1.882026 1.939813 6.262752 31 1 0 -2.232290 0.915965 6.357647 32 1 0 -3.858538 2.788006 6.267783 33 1 0 -3.051582 5.127491 6.019070 34 1 0 -0.611000 5.577187 5.840820 35 1 0 1.004275 3.702592 5.923191 36 1 0 1.369967 1.492648 3.957879 37 1 0 1.286759 1.333322 1.495530 38 9 0 -1.129800 0.544346 -0.488684 39 9 0 -0.603887 -1.563638 -0.462200 40 9 0 0.958463 -0.048542 -0.627574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500261 0.000000 3 C 2.512740 1.396239 0.000000 4 C 3.797391 2.424292 1.393975 0.000000 5 C 4.295133 2.795692 2.412815 1.398309 0.000000 6 C 3.788482 2.416060 2.786115 2.425495 1.403546 7 C 2.511975 1.398829 2.415393 2.797362 2.419100 8 H 2.714226 2.154938 3.398743 3.882539 3.403264 9 H 4.669439 3.407254 3.871103 3.399939 2.147628 10 O 5.656790 4.157392 3.682085 2.428716 1.363352 11 C 6.510341 5.044964 4.226089 2.841050 2.407748 12 C 7.876175 6.385963 5.643379 4.255376 3.631212 13 C 9.011257 7.556597 6.630404 5.247887 4.915825 14 N 10.242211 8.766018 7.915602 6.529178 6.054609 15 C 11.399677 9.950908 8.991483 7.623610 7.311207 16 H 12.295145 10.829763 9.926773 8.550900 8.142173 17 H 11.362275 9.954666 8.908872 7.587106 7.442918 18 H 11.636023 10.205467 9.211267 7.854777 7.600255 19 H 10.497924 9.003834 8.266558 6.874866 6.226480 20 H 8.871821 7.467979 6.413857 5.084268 5.012629 21 H 9.216501 7.793333 6.835309 5.483256 5.230312 22 H 8.244518 6.750502 6.177170 4.826742 3.963440 23 H 7.877226 6.394152 5.722226 4.383963 3.700940 24 H 6.331487 4.927060 3.889466 2.536446 2.614200 25 C 6.703106 5.335528 4.520964 3.301658 3.056829 26 C 7.160712 5.924000 4.902871 3.831257 4.046615 27 C 7.776386 6.673463 5.743895 4.867159 5.094763 28 C 7.948704 6.874173 6.186955 5.375360 5.337950 29 C 7.520047 6.356654 5.873128 4.999097 4.621853 30 C 6.891287 5.574774 5.062892 4.006519 3.442303 31 H 6.808263 5.460541 5.174248 4.140291 3.232933 32 H 7.914239 6.822073 6.531356 5.756125 5.237684 33 H 8.629605 7.664928 7.029429 6.331647 6.335083 34 H 8.342172 7.339351 6.321013 5.548477 5.965874 35 H 7.294881 6.088841 4.902289 3.844491 4.311167 36 H 4.661930 3.404346 2.150751 1.085152 2.162856 37 H 2.716352 2.152528 1.085179 2.147670 3.394951 38 F 1.356415 2.365708 3.165137 4.400897 4.930523 39 F 1.353027 2.362842 3.625751 4.767269 4.969470 40 F 1.354781 2.372836 2.826327 4.195133 4.986617 6 7 8 9 10 6 C 0.000000 7 C 1.388342 0.000000 8 H 2.147469 1.085198 0.000000 9 H 1.085183 2.159636 2.492343 0.000000 10 O 2.358401 3.636372 4.504224 2.556555 0.000000 11 C 3.657910 4.810161 5.763000 3.958308 1.442473 12 C 4.702665 5.984531 6.849191 4.722326 2.352777 13 C 6.109041 7.325800 8.248263 6.216328 3.755839 14 N 7.131984 8.414891 9.271990 7.080312 4.794897 15 C 8.465559 9.709713 10.608300 8.478385 6.110793 16 H 9.223768 10.506339 11.360818 9.142867 6.890055 17 H 8.670876 9.841842 10.785367 8.794064 6.347802 18 H 8.780538 10.006057 10.921210 8.824218 6.431429 19 H 7.176604 8.515022 9.302451 6.986738 4.895598 20 H 6.308368 7.415999 8.397806 6.570631 4.036074 21 H 6.432422 7.612251 8.544532 6.572832 4.145304 22 H 4.805885 6.158580 6.916904 4.606053 2.616756 23 H 4.673877 5.944686 6.767918 4.645053 2.479438 24 H 3.999263 4.964447 5.994077 4.511575 2.074737 25 C 4.164913 5.181318 6.106063 4.492935 2.449018 26 C 5.236164 6.059017 7.036779 5.723153 3.667946 27 C 6.121267 6.833732 7.739802 6.575952 4.817274 28 C 6.116409 6.836700 7.612996 6.413619 5.052662 29 C 5.215603 6.056259 6.745483 5.333803 4.246226 30 C 4.151922 5.176854 5.936140 4.248165 2.885709 31 H 3.664689 4.802356 5.442808 3.511518 2.585675 32 H 5.587475 6.382307 6.927071 5.556763 4.896282 33 H 7.028497 7.659184 8.377276 7.311885 6.108823 34 H 7.034457 7.652399 8.579924 7.563421 5.759039 35 H 5.624720 6.388240 7.426431 6.212523 3.984408 36 H 3.413398 3.882451 4.967634 4.299415 2.704377 37 H 3.871287 3.399108 4.295394 4.956258 4.569270 38 F 4.454099 3.248430 3.369495 5.292600 6.258384 39 F 4.133761 2.757034 2.435084 4.794585 6.281916 40 F 4.743560 3.597406 3.914386 5.697844 6.326263 11 12 13 14 15 11 C 0.000000 12 C 1.534455 0.000000 13 C 2.572543 1.529111 0.000000 14 N 3.842994 2.454185 1.461270 0.000000 15 C 5.004664 3.777861 2.434884 1.458673 0.000000 16 H 5.898194 4.547911 3.372821 2.095343 1.094738 17 H 5.200986 4.129258 2.741721 2.096080 1.096893 18 H 5.209046 4.148007 2.720217 2.163808 1.106535 19 H 4.088384 2.630241 2.034770 1.019398 2.035241 20 H 2.804715 2.158446 1.100457 2.077315 2.671210 21 H 2.827399 2.178611 1.106533 2.147138 2.709753 22 H 2.153859 1.099204 2.165481 2.719765 4.080487 23 H 2.141069 1.094960 2.152859 2.659992 4.037996 24 H 1.101663 2.150626 2.775868 4.100906 5.104204 25 C 1.520319 2.569220 3.175705 4.517525 5.481220 26 C 2.539279 3.490888 3.548308 4.955333 5.602744 27 C 3.825082 4.687494 4.641495 5.945166 6.439873 28 C 4.326840 5.125725 5.302938 6.493992 7.100837 29 C 3.817494 4.554552 5.071107 6.179706 7.020219 30 C 2.533299 3.311792 4.092687 5.231764 6.257142 31 H 2.721056 3.304831 4.377297 5.347144 6.527800 32 H 4.682939 5.319480 5.923098 6.912135 7.782363 33 H 5.413454 6.174153 6.272098 7.404952 7.908909 34 H 4.691370 5.518853 5.255726 6.533007 6.827782 35 H 2.739819 3.623705 3.432574 4.857989 5.366922 36 H 2.544901 3.940039 4.657361 6.001631 6.958218 37 H 4.880293 6.312618 7.124910 8.453492 9.414823 38 F 6.996245 8.440590 9.521610 10.821712 11.937890 39 F 7.327693 8.584293 9.834025 10.974165 12.210261 40 F 7.028915 8.393266 9.402437 10.646804 11.719882 16 17 18 19 20 16 H 0.000000 17 H 1.768756 0.000000 18 H 1.784254 1.777118 0.000000 19 H 2.341580 2.936651 2.502218 0.000000 20 H 3.677364 2.514066 3.033365 2.925871 0.000000 21 H 3.696012 3.124919 2.524821 2.468523 1.766935 22 H 4.702670 4.672017 4.361559 2.460263 3.070670 23 H 4.675050 4.266879 4.652617 2.921529 2.494906 24 H 6.060615 5.064782 5.355956 4.583494 2.555382 25 C 6.425043 5.783344 5.375612 4.628437 3.535699 26 C 6.635316 5.762441 5.311139 5.223455 3.644864 27 C 7.440638 6.679701 5.941055 6.096531 4.833780 28 C 8.012913 7.516737 6.577551 6.431660 5.727217 29 C 7.855920 7.546561 6.644782 5.972725 5.666795 30 C 7.093567 6.744637 6.083144 5.075417 4.692808 31 H 7.263278 7.083122 6.484590 5.066167 5.074591 32 H 8.540193 8.396961 7.395182 6.574393 6.610330 33 H 8.793279 8.346784 7.284712 7.302099 6.700593 34 H 7.847610 6.964435 6.236033 6.771825 5.299212 35 H 6.446600 5.321713 5.136395 5.328437 3.199138 36 H 7.938011 6.829703 7.147975 6.464989 4.338996 37 H 10.392247 9.230847 9.596459 8.894271 6.772788 38 F 12.870952 11.947846 12.057464 11.034351 9.434335 39 F 13.045288 12.214996 12.513194 11.166801 9.757841 40 F 12.639993 11.556379 11.983725 11.018633 9.106750 21 22 23 24 25 21 H 0.000000 22 H 2.538480 0.000000 23 H 3.076577 1.762316 0.000000 24 H 3.118098 3.054747 2.483598 0.000000 25 C 2.856059 2.785498 3.480365 2.154350 0.000000 26 C 2.959521 3.885981 4.418181 2.645100 1.399368 27 C 3.829121 4.878341 5.686422 4.032148 2.429040 28 C 4.479523 5.024390 6.153921 4.818417 2.807288 29 C 4.421823 4.238377 5.525604 4.565699 2.425633 30 C 3.691514 3.045271 4.211416 3.408007 1.400536 31 H 4.185133 2.807464 4.034418 3.737204 2.150413 32 H 5.293551 4.827254 6.247495 5.516185 3.407697 33 H 5.377080 6.020181 7.216173 5.885749 3.893982 34 H 4.392195 5.802859 6.496671 4.714528 3.410268 35 H 2.976524 4.276154 4.416868 2.409248 2.155808 36 H 4.848991 4.680653 4.156186 1.901533 2.988244 37 H 7.282075 6.945414 6.417906 4.358750 5.086248 38 F 9.576320 8.739124 8.599303 6.889102 6.894536 39 F 10.114371 8.865081 8.481472 7.243608 7.626549 40 F 9.646812 8.908371 8.336517 6.643041 7.311482 26 27 28 29 30 26 C 0.000000 27 C 1.396259 0.000000 28 C 2.417288 1.394992 0.000000 29 C 2.785104 2.414459 1.397496 0.000000 30 C 2.411798 2.789352 2.419486 1.393358 0.000000 31 H 3.393873 3.875456 3.405617 2.156382 1.086257 32 H 3.871906 3.400468 2.157448 1.086856 2.150827 33 H 3.403293 2.156518 1.086694 2.158543 3.404194 34 H 2.153599 1.086776 2.157094 3.402026 3.876084 35 H 1.088321 2.154406 3.401655 3.873311 3.399033 36 H 3.212823 4.349968 5.110988 4.962918 4.010966 37 H 5.191747 5.957621 6.547369 6.448180 5.756338 38 F 7.224834 7.603101 7.652378 7.319104 6.935060 39 F 8.241436 8.885303 8.948174 8.367002 7.689784 40 F 7.601450 8.272442 8.638756 8.367177 7.713529 31 32 33 34 35 31 H 0.000000 32 H 2.481390 0.000000 33 H 4.303816 2.487213 0.000000 34 H 4.962125 4.302131 2.488059 0.000000 35 H 4.292947 4.960057 4.299943 2.475885 0.000000 36 H 4.366658 5.860962 6.083641 4.914586 2.979939 37 H 6.016484 7.166909 7.326619 6.363445 5.029655 38 F 6.944482 7.624294 8.188365 8.103163 7.459285 39 F 7.437099 8.649984 9.631681 9.524678 8.431642 40 F 7.739800 8.876681 9.330041 8.715054 7.548883 36 37 38 39 40 36 H 0.000000 37 H 2.468901 0.000000 38 F 5.188452 3.224801 0.000000 39 F 5.724866 3.974874 2.172759 0.000000 40 F 4.854996 2.554388 2.175236 2.182614 0.000000 Stoichiometry C17H18F3NO Framework group C1[X(C17H18F3NO)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.823560 -0.219622 0.346020 2 6 0 3.378189 -0.484054 0.043098 3 6 0 2.417853 -0.387120 1.051980 4 6 0 1.066036 -0.572267 0.766533 5 6 0 0.671196 -0.864982 -0.542546 6 6 0 1.633498 -0.956132 -1.560194 7 6 0 2.977430 -0.768840 -1.266487 8 1 0 3.721251 -0.852259 -2.052251 9 1 0 1.305720 -1.183095 -2.569487 10 8 0 -0.626160 -1.087267 -0.897772 11 6 0 -1.664773 -0.613214 -0.016136 12 6 0 -2.926774 -1.351435 -0.481901 13 6 0 -4.137920 -1.161556 0.432021 14 7 0 -5.260860 -1.968263 -0.040779 15 6 0 -6.454068 -1.824106 0.785779 16 1 0 -7.279258 -2.385795 0.336315 17 1 0 -6.263552 -2.250988 1.778074 18 1 0 -6.784321 -0.778047 0.931082 19 1 0 -5.482584 -1.697146 -0.998123 20 1 0 -3.885188 -1.506997 1.445827 21 1 0 -4.390318 -0.087967 0.522107 22 1 0 -3.171605 -1.019114 -1.500660 23 1 0 -2.688031 -2.418220 -0.544411 24 1 0 -1.431466 -0.942847 1.008837 25 6 0 -1.773108 0.902897 -0.048393 26 6 0 -2.052129 1.626143 1.116637 27 6 0 -2.211853 3.012544 1.072825 28 6 0 -2.079083 3.692014 -0.138247 29 6 0 -1.779562 2.979229 -1.302386 30 6 0 -1.628304 1.594835 -1.257423 31 1 0 -1.380728 1.040553 -2.158219 32 1 0 -1.660667 3.504524 -2.246412 33 1 0 -2.196828 4.771704 -0.174453 34 1 0 -2.430259 3.559865 1.985963 35 1 0 -2.141236 1.102223 2.066379 36 1 0 0.329948 -0.483904 1.558948 37 1 0 2.724898 -0.169846 2.069884 38 9 0 5.108970 1.106006 0.312686 39 9 0 5.640395 -0.814283 -0.553892 40 9 0 5.181568 -0.664243 1.574668 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4892143 0.1179824 0.1057568 Standard basis: 6-31G(d) (6D, 7F) There are 366 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 688 primitive gaussians, 366 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1754.5343722622 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 4.12D-04 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/379055/Gau-16304.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998135 0.059514 0.001505 0.013505 Ang= 7.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995804 -0.088569 -0.004179 -0.022645 Ang= -10.50 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1088.13969249 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000531208 -0.000204079 0.000874113 2 6 0.001070655 0.000071983 -0.000691814 3 6 -0.000025927 -0.000023117 0.000264942 4 6 0.000602980 0.001006140 -0.005077012 5 6 -0.001065228 0.001356301 -0.000816337 6 6 0.001680560 -0.000331680 0.001850101 7 6 0.000536202 -0.000551344 0.000842674 8 1 -0.000113039 0.000384409 0.000338037 9 1 -0.000030848 0.000024142 0.000198245 10 8 -0.002725416 0.000709929 0.000268179 11 6 0.004084017 -0.002056271 0.000900557 12 6 -0.001863191 0.000332000 0.000918672 13 6 0.000683018 -0.000249352 0.000512040 14 7 0.000506061 -0.000169665 -0.000149414 15 6 -0.000234553 -0.000061142 -0.000213494 16 1 0.000007345 -0.000033674 0.000064496 17 1 -0.000144451 0.000007206 -0.000095550 18 1 0.000040545 0.000048055 0.000173458 19 1 0.000108379 0.000477808 -0.000258090 20 1 -0.000217399 0.000233152 0.000493468 21 1 -0.000053781 -0.000238902 -0.000334496 22 1 -0.000025938 0.000241613 -0.000427274 23 1 0.000515082 0.000162813 0.000229758 24 1 -0.001910787 0.000157126 0.004323496 25 6 0.000462129 -0.000789997 -0.000041841 26 6 0.000308941 -0.000375071 0.000154395 27 6 0.000173994 0.000036154 -0.000078325 28 6 -0.000266428 -0.000252489 -0.000181784 29 6 -0.000322962 0.000763456 -0.000091614 30 6 0.000090141 -0.000566007 0.000529514 31 1 -0.000234284 0.000257353 0.000397450 32 1 0.000026984 0.000029890 0.000009159 33 1 0.000048597 -0.000029514 0.000011258 34 1 -0.000045204 -0.000032845 -0.000039042 35 1 0.000009977 0.000159107 0.000410255 36 1 -0.001045812 -0.001165476 -0.003844402 37 1 0.000091464 0.000145107 -0.000287301 38 9 0.000766512 0.000161038 -0.001098516 39 9 0.000392496 0.000031370 -0.000897829 40 9 -0.001349622 0.000334470 0.000859866 ------------------------------------------------------------------- Cartesian Forces: Max 0.005077012 RMS 0.001027310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022081323 RMS 0.002282764 Search for a local minimum. Step number 10 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 10 ITU= 0 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00125 0.00225 0.00253 0.00549 0.00623 Eigenvalues --- 0.00974 0.01045 0.01205 0.01870 0.01935 Eigenvalues --- 0.02687 0.02753 0.02793 0.02808 0.02819 Eigenvalues --- 0.02822 0.02828 0.02832 0.02836 0.02843 Eigenvalues --- 0.02846 0.02847 0.02851 0.02854 0.02857 Eigenvalues --- 0.02868 0.02995 0.03292 0.04489 0.04737 Eigenvalues --- 0.04880 0.05517 0.05766 0.07093 0.07704 Eigenvalues --- 0.08074 0.08570 0.09151 0.10736 0.11148 Eigenvalues --- 0.11450 0.12434 0.12832 0.15756 0.15966 Eigenvalues --- 0.15997 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16001 0.16007 0.16016 0.16089 0.16211 Eigenvalues --- 0.17536 0.20099 0.21868 0.21947 0.22001 Eigenvalues --- 0.22006 0.22105 0.22944 0.23449 0.23482 Eigenvalues --- 0.23637 0.24667 0.24905 0.24984 0.24999 Eigenvalues --- 0.25339 0.27806 0.28277 0.29937 0.30556 Eigenvalues --- 0.31641 0.31891 0.31947 0.32012 0.32035 Eigenvalues --- 0.32058 0.32210 0.32345 0.32903 0.33025 Eigenvalues --- 0.33097 0.33187 0.33202 0.33255 0.33294 Eigenvalues --- 0.33303 0.33371 0.35068 0.38192 0.38548 Eigenvalues --- 0.39693 0.44325 0.44975 0.47202 0.47944 Eigenvalues --- 0.48634 0.50189 0.50322 0.50400 0.50475 Eigenvalues --- 0.54743 0.55930 0.56093 0.56203 0.56551 Eigenvalues --- 0.56692 0.56811 0.62872 0.75906 RFO step: Lambda=-3.22372847D-03 EMin= 1.24803877D-03 Quartic linear search produced a step of -0.24658. Iteration 1 RMS(Cart)= 0.17415266 RMS(Int)= 0.02450599 Iteration 2 RMS(Cart)= 0.15044621 RMS(Int)= 0.00901130 Iteration 3 RMS(Cart)= 0.02165492 RMS(Int)= 0.00016824 Iteration 4 RMS(Cart)= 0.00033177 RMS(Int)= 0.00010401 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00010401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83508 0.00030 -0.00060 0.00132 0.00072 2.83580 R2 2.56325 -0.00004 -0.00089 0.00475 0.00386 2.56711 R3 2.55685 0.00015 -0.00069 0.00217 0.00148 2.55833 R4 2.56017 -0.00148 -0.00094 0.00402 0.00307 2.56324 R5 2.63851 -0.00127 -0.00010 -0.00091 -0.00101 2.63750 R6 2.64340 0.00005 -0.00090 0.00409 0.00317 2.64657 R7 2.63423 -0.00033 -0.00169 0.00813 0.00646 2.64069 R8 2.05069 0.00030 -0.00060 0.00330 0.00271 2.05340 R9 2.64242 0.00568 0.00152 -0.00219 -0.00065 2.64177 R10 2.05064 -0.00307 -0.00066 -0.00287 -0.00353 2.04711 R11 2.65232 -0.00112 -0.00199 0.01120 0.00922 2.66154 R12 2.57636 0.00747 0.00268 -0.01266 -0.00999 2.56638 R13 2.62359 0.00007 0.00005 -0.00211 -0.00207 2.62152 R14 2.05070 0.00011 -0.00036 0.00212 0.00176 2.05246 R15 2.05073 -0.00035 -0.00074 0.00267 0.00193 2.05266 R16 2.72588 0.00233 0.00240 -0.01794 -0.01554 2.71033 R17 2.89970 0.00053 0.00087 -0.00103 -0.00016 2.89954 R18 2.08184 -0.00339 -0.00308 0.00919 0.00612 2.08796 R19 2.87299 -0.00085 -0.00042 0.00375 0.00333 2.87632 R20 2.88960 0.00043 0.00132 -0.00457 -0.00324 2.88636 R21 2.07719 -0.00022 0.00001 -0.00109 -0.00109 2.07611 R22 2.06917 0.00014 -0.00040 0.00202 0.00162 2.07079 R23 2.76140 -0.00047 0.00006 -0.00117 -0.00111 2.76029 R24 2.07956 -0.00034 -0.00074 0.00247 0.00173 2.08129 R25 2.09104 -0.00019 -0.00027 0.00019 -0.00007 2.09097 R26 2.75649 -0.00022 -0.00055 0.00184 0.00129 2.75779 R27 1.92638 -0.00034 -0.00048 0.00171 0.00123 1.92762 R28 2.06875 0.00007 -0.00037 0.00180 0.00143 2.07019 R29 2.07283 -0.00010 -0.00070 0.00293 0.00223 2.07506 R30 2.09105 0.00004 -0.00005 0.00039 0.00034 2.09139 R31 2.64442 -0.00012 -0.00081 0.00440 0.00359 2.64801 R32 2.64663 0.00057 -0.00049 0.00188 0.00139 2.64802 R33 2.63855 -0.00001 -0.00060 0.00224 0.00164 2.64019 R34 2.05663 0.00000 -0.00042 0.00202 0.00160 2.05823 R35 2.63615 0.00008 -0.00062 0.00336 0.00274 2.63889 R36 2.05371 -0.00004 -0.00048 0.00197 0.00149 2.05520 R37 2.64088 -0.00031 -0.00081 0.00271 0.00190 2.64278 R38 2.05355 -0.00005 -0.00047 0.00187 0.00141 2.05496 R39 2.63307 0.00066 -0.00018 0.00198 0.00180 2.63487 R40 2.05386 -0.00003 -0.00048 0.00194 0.00146 2.05532 R41 2.05273 -0.00013 -0.00067 0.00215 0.00148 2.05421 A1 1.94982 0.00186 0.00235 -0.00675 -0.00439 1.94543 A2 1.94966 0.00165 0.00194 -0.00455 -0.00261 1.94705 A3 1.96044 -0.00141 -0.00156 0.00275 0.00119 1.96163 A4 1.86101 -0.00077 -0.00121 0.00736 0.00617 1.86717 A5 1.86233 -0.00117 -0.00205 0.00430 0.00225 1.86458 A6 1.87488 -0.00033 0.00029 -0.00238 -0.00209 1.87278 A7 2.09960 -0.00103 -0.00120 0.00114 -0.00005 2.09955 A8 2.09547 0.00192 0.00234 -0.00045 0.00190 2.09737 A9 2.08697 -0.00089 -0.00099 -0.00116 -0.00215 2.08482 A10 2.10577 0.00064 0.00011 0.00488 0.00498 2.11074 A11 2.09101 -0.00047 0.00002 -0.00093 -0.00096 2.09005 A12 2.08640 -0.00018 -0.00021 -0.00385 -0.00411 2.08228 A13 2.08672 0.00113 0.00151 -0.00596 -0.00445 2.08227 A14 2.09147 -0.00342 -0.00344 -0.00094 -0.00448 2.08699 A15 2.10498 0.00229 0.00186 0.00676 0.00853 2.11352 A16 2.09299 -0.00367 -0.00252 0.00255 -0.00003 2.09296 A17 2.14928 0.01512 0.00634 0.01669 0.02287 2.17215 A18 2.04084 -0.01146 -0.00445 -0.01860 -0.02316 2.01768 A19 2.09618 0.00204 0.00157 -0.00062 0.00095 2.09713 A20 2.07241 -0.00118 -0.00012 -0.00307 -0.00319 2.06922 A21 2.11456 -0.00086 -0.00145 0.00366 0.00220 2.11676 A22 2.09769 0.00075 0.00025 0.00001 0.00025 2.09794 A23 2.09112 -0.00016 0.00034 -0.00018 0.00018 2.09129 A24 2.09434 -0.00059 -0.00059 0.00012 -0.00045 2.09388 A25 2.06274 0.02208 0.00886 0.01605 0.02491 2.08765 A26 1.82198 0.00020 0.00230 -0.01880 -0.01656 1.80542 A27 1.89424 0.00133 0.00648 -0.01112 -0.00492 1.88932 A28 1.94558 0.00015 -0.00361 0.01902 0.01543 1.96100 A29 1.88876 -0.00047 0.00188 -0.01751 -0.01568 1.87308 A30 1.99843 -0.00141 -0.00344 0.01174 0.00838 2.00681 A31 1.91051 0.00031 -0.00283 0.01332 0.01049 1.92100 A32 1.99354 0.00009 0.00063 0.00043 0.00105 1.99459 A33 1.89553 -0.00036 -0.00195 0.00594 0.00398 1.89951 A34 1.88254 0.00028 0.00042 -0.00146 -0.00105 1.88150 A35 1.91769 0.00018 -0.00009 0.00270 0.00260 1.92029 A36 1.90477 -0.00037 0.00143 -0.01155 -0.01012 1.89465 A37 1.86524 0.00019 -0.00053 0.00420 0.00367 1.86891 A38 1.92489 0.00025 0.00070 -0.00347 -0.00278 1.92211 A39 1.90682 0.00043 0.00069 0.00010 0.00079 1.90761 A40 1.92816 -0.00050 -0.00122 0.00391 0.00268 1.93084 A41 1.87682 -0.00036 -0.00124 0.00350 0.00227 1.87909 A42 1.96782 0.00022 0.00171 -0.00552 -0.00381 1.96401 A43 1.85662 -0.00004 -0.00070 0.00181 0.00110 1.85772 A44 1.97220 0.00016 0.00081 -0.00349 -0.00268 1.96952 A45 1.90094 -0.00019 -0.00020 0.00035 0.00014 1.90108 A46 1.90493 -0.00009 0.00014 -0.00192 -0.00178 1.90315 A47 1.91054 -0.00003 0.00025 -0.00122 -0.00097 1.90956 A48 1.90930 -0.00016 -0.00056 0.00192 0.00135 1.91065 A49 1.99542 0.00024 0.00124 -0.00366 -0.00243 1.99299 A50 1.87828 0.00009 -0.00042 0.00204 0.00163 1.87990 A51 1.89018 -0.00011 -0.00055 0.00126 0.00070 1.89088 A52 1.87649 -0.00003 -0.00005 0.00002 -0.00003 1.87645 A53 2.10825 -0.00111 -0.00049 -0.00241 -0.00289 2.10536 A54 2.09860 0.00116 0.00036 0.00276 0.00313 2.10172 A55 2.07598 -0.00005 -0.00005 0.00000 -0.00004 2.07594 A56 2.10583 0.00010 -0.00002 0.00046 0.00044 2.10628 A57 2.08754 0.00007 0.00057 -0.00178 -0.00121 2.08633 A58 2.08981 -0.00017 -0.00056 0.00133 0.00076 2.09057 A59 2.09439 0.00009 0.00028 -0.00122 -0.00094 2.09345 A60 2.09057 -0.00001 -0.00015 0.00063 0.00048 2.09106 A61 2.09818 -0.00008 -0.00013 0.00059 0.00046 2.09864 A62 2.08881 0.00004 -0.00021 0.00065 0.00044 2.08925 A63 2.09734 -0.00004 0.00012 -0.00061 -0.00050 2.09684 A64 2.09697 0.00000 0.00011 -0.00005 0.00006 2.09703 A65 2.09803 0.00005 0.00007 0.00029 0.00036 2.09839 A66 2.09495 -0.00005 -0.00016 0.00089 0.00072 2.09567 A67 2.09020 0.00000 0.00009 -0.00117 -0.00108 2.08912 A68 2.10309 -0.00022 -0.00003 -0.00023 -0.00026 2.10283 A69 2.07984 0.00043 -0.00079 0.00493 0.00415 2.08398 A70 2.10014 -0.00021 0.00083 -0.00474 -0.00392 2.09622 D1 -1.45580 0.00072 -0.00434 0.04274 0.03839 -1.41741 D2 1.63413 0.00073 -0.00028 0.03232 0.03203 1.66617 D3 2.74442 -0.00068 -0.00577 0.04105 0.03529 2.77971 D4 -0.44884 -0.00068 -0.00171 0.03064 0.02894 -0.41990 D5 0.63628 -0.00045 -0.00642 0.04544 0.03902 0.67530 D6 -2.55697 -0.00044 -0.00236 0.03502 0.03267 -2.52430 D7 3.09105 0.00012 0.00205 -0.00485 -0.00286 3.08819 D8 -0.05520 -0.00001 -0.00332 0.02077 0.01753 -0.03767 D9 0.00086 0.00003 -0.00206 0.00549 0.00333 0.00419 D10 3.13780 -0.00011 -0.00742 0.03111 0.02372 -3.12167 D11 -3.09227 0.00011 0.00110 -0.00684 -0.00580 -3.09807 D12 0.05910 -0.00011 -0.00111 -0.00218 -0.00321 0.05589 D13 -0.00197 0.00011 0.00512 -0.01711 -0.01204 -0.01400 D14 -3.13377 -0.00010 0.00291 -0.01245 -0.00945 3.13996 D15 0.00605 -0.00022 -0.00501 0.01932 0.01446 0.02052 D16 -3.13072 -0.00021 -0.01225 0.05205 0.03995 -3.09078 D17 -3.13089 -0.00009 0.00034 -0.00624 -0.00584 -3.13674 D18 0.01551 -0.00008 -0.00690 0.02649 0.01964 0.03516 D19 -0.01184 0.00030 0.00899 -0.03255 -0.02353 -0.03538 D20 3.11696 -0.00071 -0.00782 0.02774 0.02066 3.13762 D21 3.12490 0.00028 0.01636 -0.06556 -0.04946 3.07544 D22 -0.02949 -0.00074 -0.00045 -0.00527 -0.00526 -0.03475 D23 0.01081 -0.00016 -0.00597 0.02118 0.01510 0.02590 D24 -3.14033 -0.00023 -0.00532 0.01712 0.01159 -3.12874 D25 -3.11877 0.00060 0.00932 -0.03569 -0.02563 3.13878 D26 0.01327 0.00053 0.00998 -0.03975 -0.02914 -0.01586 D27 0.33928 -0.00204 0.05975 -0.45393 -0.39425 -0.05497 D28 -2.81475 -0.00298 0.04348 -0.39518 -0.35164 3.11680 D29 -0.00386 -0.00007 -0.00111 0.00383 0.00288 -0.00098 D30 3.12793 0.00015 0.00110 -0.00084 0.00029 3.12822 D31 -3.13567 0.00000 -0.00178 0.00803 0.00652 -3.12915 D32 -0.00388 0.00022 0.00043 0.00336 0.00393 0.00005 D33 -2.87129 -0.00255 0.02081 -0.13646 -0.11569 -2.98698 D34 -0.85995 -0.00241 0.02716 -0.17064 -0.14349 -1.00344 D35 1.24547 -0.00105 0.02558 -0.14955 -0.12392 1.12154 D36 2.99946 0.00064 0.00821 -0.00763 0.00065 3.00011 D37 -1.13677 0.00066 0.00706 0.00065 0.00779 -1.12899 D38 0.87874 0.00084 0.00565 0.00789 0.01362 0.89236 D39 0.98428 -0.00077 -0.00126 0.02192 0.02058 1.00486 D40 3.13123 -0.00075 -0.00241 0.03021 0.02772 -3.12423 D41 -1.13644 -0.00057 -0.00382 0.03745 0.03355 -1.10288 D42 -1.15164 0.00013 0.00331 0.00986 0.01316 -1.13848 D43 0.99531 0.00016 0.00215 0.01814 0.02030 1.01561 D44 3.01083 0.00034 0.00075 0.02538 0.02613 3.03696 D45 -2.48845 -0.00076 -0.00626 0.00745 0.00118 -2.48727 D46 0.68210 -0.00060 -0.00116 -0.00696 -0.00814 0.67396 D47 1.73147 -0.00015 -0.00433 0.00989 0.00555 1.73702 D48 -1.38117 0.00000 0.00077 -0.00452 -0.00376 -1.38493 D49 -0.39259 0.00121 -0.00232 0.01445 0.01216 -0.38044 D50 2.77796 0.00137 0.00278 0.00004 0.00284 2.78080 D51 -3.07636 -0.00009 0.00003 0.02617 0.02619 -3.05017 D52 -1.01703 -0.00011 -0.00065 0.02845 0.02779 -0.98924 D53 1.01964 -0.00019 -0.00180 0.03296 0.03116 1.05080 D54 1.07193 0.00018 0.00220 0.01604 0.01824 1.09017 D55 3.13127 0.00016 0.00152 0.01832 0.01983 -3.13209 D56 -1.11525 0.00007 0.00037 0.02284 0.02321 -1.09205 D57 -0.96795 0.00006 0.00206 0.01614 0.01821 -0.94974 D58 1.09139 0.00004 0.00138 0.01842 0.01981 1.11119 D59 3.12805 -0.00004 0.00024 0.02294 0.02318 -3.13195 D60 -3.13475 0.00032 -0.00112 -0.00476 -0.00589 -3.14063 D61 -1.01468 0.00018 -0.00055 -0.00926 -0.00981 -1.02449 D62 1.07074 -0.00013 -0.00161 -0.00501 -0.00662 1.06412 D63 -3.09238 -0.00028 -0.00104 -0.00951 -0.01054 -3.10292 D64 -0.97029 0.00002 -0.00093 -0.00630 -0.00723 -0.97752 D65 1.14977 -0.00013 -0.00036 -0.01080 -0.01116 1.13862 D66 3.06193 -0.00003 -0.00087 -0.00148 -0.00235 3.05958 D67 -1.16710 -0.00004 -0.00156 0.00139 -0.00016 -1.16727 D68 0.93810 -0.00003 -0.00120 0.00034 -0.00086 0.93724 D69 0.94412 0.00017 -0.00125 0.00175 0.00049 0.94461 D70 2.99827 0.00016 -0.00194 0.00463 0.00268 3.00096 D71 -1.17971 0.00017 -0.00158 0.00358 0.00199 -1.17772 D72 -3.08987 -0.00022 0.00270 -0.01235 -0.00964 -3.09950 D73 0.05615 -0.00021 0.00395 -0.01325 -0.00929 0.04686 D74 0.02314 -0.00035 -0.00232 0.00192 -0.00040 0.02274 D75 -3.11403 -0.00034 -0.00108 0.00103 -0.00006 -3.11409 D76 3.09660 0.00016 -0.00295 0.01274 0.00981 3.10641 D77 -0.06183 0.00018 -0.00240 0.01028 0.00789 -0.05394 D78 -0.01657 0.00033 0.00207 -0.00137 0.00069 -0.01588 D79 3.10819 0.00035 0.00262 -0.00383 -0.00122 3.10697 D80 -0.01222 0.00012 0.00091 -0.00064 0.00027 -0.01195 D81 3.13945 0.00011 0.00130 -0.00161 -0.00031 3.13914 D82 3.12494 0.00011 -0.00033 0.00025 -0.00008 3.12487 D83 -0.00657 0.00010 0.00006 -0.00072 -0.00066 -0.00723 D84 -0.00554 0.00013 0.00079 -0.00120 -0.00041 -0.00594 D85 -3.13506 -0.00002 0.00003 -0.00057 -0.00054 -3.13561 D86 3.12594 0.00014 0.00039 -0.00022 0.00018 3.12611 D87 -0.00359 -0.00001 -0.00037 0.00041 0.00004 -0.00355 D88 0.01205 -0.00016 -0.00104 0.00174 0.00070 0.01275 D89 -3.12617 -0.00017 -0.00075 0.00063 -0.00012 -3.12630 D90 3.14158 -0.00001 -0.00028 0.00111 0.00083 -3.14078 D91 0.00336 -0.00001 0.00001 0.00000 0.00001 0.00336 D92 -0.00089 -0.00008 -0.00040 -0.00044 -0.00084 -0.00173 D93 -3.12545 -0.00010 -0.00095 0.00195 0.00101 -3.12444 D94 3.13734 -0.00007 -0.00070 0.00068 -0.00002 3.13733 D95 0.01279 -0.00009 -0.00124 0.00307 0.00183 0.01461 Item Value Threshold Converged? Maximum Force 0.022081 0.000450 NO RMS Force 0.002283 0.000300 NO Maximum Displacement 1.674535 0.001800 NO RMS Displacement 0.326696 0.001200 NO Predicted change in Energy=-2.446652D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.423122 -0.392215 0.002656 2 6 0 -0.235756 -0.309398 1.489249 3 6 0 0.179075 0.884554 2.081180 4 6 0 0.296771 0.995296 3.469195 5 6 0 0.017387 -0.115705 4.270398 6 6 0 -0.419019 -1.316825 3.678346 7 6 0 -0.542784 -1.409510 2.299743 8 1 0 -0.867675 -2.341173 1.845516 9 1 0 -0.641398 -2.162436 4.322655 10 8 0 0.101869 -0.126299 5.625794 11 6 0 0.566381 1.041939 6.316094 12 6 0 0.731865 0.559062 7.763071 13 6 0 1.408693 1.568253 8.688475 14 7 0 1.631790 0.973348 10.003737 15 6 0 2.276602 1.890176 10.938278 16 1 0 2.340526 1.418809 11.925109 17 1 0 3.300545 2.097391 10.600101 18 1 0 1.759478 2.862299 11.049546 19 1 0 0.734680 0.680125 10.390671 20 1 0 2.392008 1.840157 8.273525 21 1 0 0.821143 2.504408 8.740724 22 1 0 -0.255213 0.286671 8.161147 23 1 0 1.334879 -0.355720 7.744083 24 1 0 1.573183 1.291375 5.935391 25 6 0 -0.368443 2.229811 6.137771 26 6 0 0.143608 3.526937 6.000606 27 6 0 -0.714353 4.623746 5.887108 28 6 0 -2.097365 4.430718 5.895496 29 6 0 -2.615842 3.136985 6.010558 30 6 0 -1.757454 2.044937 6.131821 31 1 0 -2.162244 1.038737 6.205075 32 1 0 -3.691822 2.978406 6.003396 33 1 0 -2.768016 5.281578 5.801754 34 1 0 -0.301570 5.624592 5.783570 35 1 0 1.221878 3.678964 5.978029 36 1 0 0.574818 1.945867 3.908072 37 1 0 0.400633 1.746792 1.458136 38 9 0 -1.625170 0.114923 -0.375888 39 9 0 -0.379254 -1.673039 -0.433662 40 9 0 0.526128 0.298252 -0.677064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500642 0.000000 3 C 2.512577 1.395703 0.000000 4 C 3.802675 2.430226 1.397391 0.000000 5 C 4.299318 2.799355 2.412330 1.397965 0.000000 6 C 3.790200 2.416741 2.784730 2.429404 1.408426 7 C 2.515118 1.400505 2.414866 2.802778 2.423056 8 H 2.718860 2.157396 3.399490 3.888997 3.408239 9 H 4.673727 3.409763 3.870598 3.402915 2.150776 10 O 5.653849 4.154337 3.686743 2.438622 1.358067 11 C 6.549459 5.076216 4.255499 2.860017 2.413795 12 C 7.903351 6.407132 5.717989 4.337853 3.628298 13 C 9.090789 7.619622 6.755424 5.367078 4.928575 14 N 10.300925 8.810770 8.055133 6.669557 6.055039 15 C 11.492852 10.021687 9.157460 7.778672 7.320398 16 H 12.371842 10.887199 10.092584 8.709695 8.145325 17 H 11.505203 10.065073 9.153501 7.815823 7.466061 18 H 11.721322 10.268393 9.318837 7.942727 7.606591 19 H 10.507202 9.008675 8.330554 6.942473 6.213340 20 H 9.017524 7.586312 6.644952 5.308992 5.048688 21 H 9.289373 7.849740 6.883727 5.508302 5.243551 22 H 8.188410 6.698499 6.124709 4.777158 3.920987 23 H 7.938615 6.449185 5.911230 4.601910 3.722886 24 H 6.482056 5.059932 4.118735 2.792670 2.678166 25 C 6.672155 5.298484 4.308761 3.014603 3.022812 26 C 7.187235 5.934115 4.727087 3.583393 4.034649 27 C 7.737666 6.626170 5.409701 4.475972 5.060790 28 C 7.796752 6.734189 5.683878 4.839519 5.270967 29 C 7.304668 6.163165 5.322125 4.419126 4.532334 30 C 6.729548 5.423276 4.637275 3.522947 3.359067 31 H 6.598649 5.269519 4.744687 3.678815 3.134725 32 H 7.619342 6.567463 5.895069 5.124820 5.131768 33 H 8.445116 7.501269 6.470072 5.762461 6.263720 34 H 8.344802 7.325145 6.033794 5.210059 5.944950 35 H 7.415229 6.179067 4.907301 3.788422 4.332010 36 H 4.659914 3.404990 2.149543 1.083286 2.166124 37 H 2.715207 2.152644 1.086613 2.149394 3.394789 38 F 1.358456 2.364161 3.144012 4.387890 4.933473 39 F 1.353812 2.361715 3.630075 4.775911 4.970996 40 F 1.356407 2.375420 2.841146 4.210694 4.990748 6 7 8 9 10 6 C 0.000000 7 C 1.387246 0.000000 8 H 2.147055 1.086219 0.000000 9 H 1.086115 2.160739 2.493865 0.000000 10 O 2.341203 3.622819 4.487336 2.529125 0.000000 11 C 3.673213 4.834348 5.786884 3.962391 1.434247 12 C 4.639877 5.945414 6.781396 4.596614 2.331215 13 C 6.063465 7.313770 8.203142 6.097647 3.736216 14 N 7.032871 8.352143 9.153684 6.875697 4.766158 15 C 8.381995 9.667530 10.510428 8.288839 6.084252 16 H 9.116353 10.438416 11.226229 8.917090 6.861510 17 H 8.567540 9.796197 10.663849 8.549350 6.318233 18 H 8.749029 10.005389 10.894595 8.732882 6.410653 19 H 7.097475 8.453497 9.204100 6.840655 4.873892 20 H 6.243723 7.406714 8.332368 6.389967 4.015242 21 H 6.462777 7.659326 8.595094 6.590735 4.140140 22 H 4.763773 6.108664 6.867886 4.569604 2.593466 23 H 4.531016 5.854650 6.601996 4.344659 2.461727 24 H 3.983193 4.999003 5.990014 4.408412 2.066498 25 C 4.316243 5.292023 6.290197 4.760356 2.456536 26 C 5.401062 6.207739 7.261004 5.983370 3.672650 27 C 6.344780 7.021311 8.054072 6.964561 4.826742 28 C 6.384892 7.032384 7.985799 6.932774 5.067127 29 C 5.486499 6.224013 7.100273 5.901806 4.264155 30 C 4.371771 5.300324 6.196940 4.713878 2.903000 31 H 3.869349 4.885507 5.666167 4.012977 2.611337 32 H 5.879295 6.548839 7.318586 6.209528 4.916693 33 H 7.318849 7.873143 8.795990 7.881851 6.124731 34 H 7.254587 7.853268 8.904053 7.930168 5.767183 35 H 5.739250 6.521992 7.595126 6.350906 3.982275 36 H 3.418427 3.885140 4.971282 4.304558 2.732786 37 H 3.871293 3.400086 4.297689 4.957153 4.578985 38 F 4.465592 3.264117 3.397182 5.313236 6.249883 39 F 4.127600 2.750945 2.424791 4.788610 6.272232 40 F 4.740398 3.594497 3.908026 5.693443 6.331371 11 12 13 14 15 11 C 0.000000 12 C 1.534371 0.000000 13 C 2.571904 1.527396 0.000000 14 N 3.839077 2.449915 1.460684 0.000000 15 C 5.000895 3.773595 2.432799 1.459357 0.000000 16 H 5.894970 4.544175 3.371416 2.095809 1.095495 17 H 5.190603 4.124721 2.741060 2.098540 1.098072 18 H 5.209871 4.142681 2.715190 2.162905 1.106717 19 H 4.094071 2.630390 2.034831 1.020051 2.035097 20 H 2.793135 2.158204 1.101373 2.079164 2.667719 21 H 2.842982 2.179024 1.106495 2.143944 2.706453 22 H 2.156308 1.098628 2.165436 2.725334 4.085802 23 H 2.140839 1.095816 2.144527 2.638297 4.016686 24 H 1.104901 2.141148 2.771857 4.081179 5.087459 25 C 1.522082 2.577533 3.178358 4.530488 5.491492 26 C 2.540371 3.501515 3.558303 4.975998 5.622211 27 C 3.828009 4.704513 4.657362 5.981340 6.475534 28 C 4.330851 5.146076 5.318541 6.537403 7.142520 29 C 3.822187 4.574290 5.082228 6.218455 7.054996 30 C 2.537749 3.326485 4.097340 5.256140 6.276909 31 H 2.730884 3.321641 4.381695 5.369245 6.544579 32 H 4.688281 5.340289 5.934091 6.954411 7.820447 33 H 5.418236 6.196618 6.290217 7.454918 7.958245 34 H 4.694426 5.535883 5.274216 6.571283 6.867594 35 H 2.738223 3.627709 3.440424 4.867721 5.377385 36 H 2.572106 4.099866 4.867257 6.262596 7.233461 37 H 4.911624 6.424377 7.302456 8.668406 9.665036 38 F 7.102456 8.485017 9.668463 10.912437 12.098996 39 F 7.336521 8.567572 9.844599 10.953856 12.209467 40 F 7.032706 8.446670 9.492374 10.759078 11.853884 16 17 18 19 20 16 H 0.000000 17 H 1.771372 0.000000 18 H 1.785467 1.778194 0.000000 19 H 2.340704 2.938736 2.499242 0.000000 20 H 3.676173 2.510889 3.025088 2.928262 0.000000 21 H 3.691526 3.125762 2.517780 2.461262 1.768367 22 H 4.710310 4.676604 4.362991 2.470926 3.071437 23 H 4.652017 4.247168 4.632711 2.904762 2.493934 24 H 6.040016 5.039144 5.353232 4.574521 2.537422 25 C 6.441236 5.778529 5.390141 4.658924 3.511889 26 C 6.661110 5.758925 5.342712 5.265584 3.614788 27 C 7.487414 6.686867 5.989432 6.159053 4.805501 28 C 8.069864 7.530947 6.625662 6.503386 5.702675 29 C 7.905671 7.559650 6.679092 6.037181 5.646357 30 C 7.123740 6.749195 6.100894 5.119692 4.674063 31 H 7.289594 7.090774 6.494165 5.102939 5.065764 32 H 8.595828 8.414219 7.429251 6.642605 6.592578 33 H 8.860794 8.366040 7.341010 7.382439 6.676741 34 H 7.898594 6.972471 6.293543 6.837174 5.270407 35 H 6.459678 5.309028 5.164904 5.357407 3.165394 36 H 8.226080 7.227434 7.296842 6.606947 4.729750 37 H 10.650272 9.597288 9.751203 9.002197 7.100974 38 F 12.990050 12.192834 12.228837 11.036627 9.691569 39 F 13.026740 12.227061 12.530265 11.133033 9.789666 40 F 12.781333 11.751969 12.066850 11.076285 9.272111 21 22 23 24 25 21 H 0.000000 22 H 2.532352 0.000000 23 H 3.072059 1.764936 0.000000 24 H 3.147524 3.050648 2.457861 0.000000 25 C 2.875044 2.807609 3.488053 2.165994 0.000000 26 C 3.002143 3.914884 4.419713 2.654369 1.401265 27 C 3.872011 4.918566 5.695858 4.042258 2.431751 28 C 4.508179 5.069499 6.173132 4.830113 2.809246 29 C 4.434729 4.280408 5.550882 4.578194 2.426922 30 C 3.696843 3.076750 4.233800 3.420465 1.401273 31 H 4.180705 2.833476 4.067299 3.753661 2.154277 32 H 5.299480 4.869457 6.278066 5.529103 3.409297 33 H 5.406688 6.068773 7.237784 5.897930 3.896683 34 H 4.443061 5.843665 6.502746 4.723824 3.413864 35 H 3.028638 4.295981 4.405722 2.413672 2.157470 36 H 4.871053 4.640100 4.537618 2.352682 2.437605 37 H 7.333955 6.891476 6.693766 4.650601 4.766945 38 F 9.736873 8.647961 8.655480 7.172568 6.962748 39 F 10.151915 8.816268 8.458670 7.291406 7.643042 40 F 9.677236 8.872689 8.485133 6.768100 7.139549 26 27 28 29 30 26 C 0.000000 27 C 1.397129 0.000000 28 C 2.418641 1.396442 0.000000 29 C 2.786884 2.416890 1.398500 0.000000 30 C 2.414037 2.792526 2.421434 1.394312 0.000000 31 H 3.398514 3.879405 3.406697 2.155512 1.087041 32 H 3.874457 3.403820 2.159432 1.087627 2.151660 33 H 3.405269 2.158137 1.087438 2.160100 3.406762 34 H 2.155329 1.087567 2.159338 3.405226 3.880053 35 H 1.089168 2.156356 3.404308 3.875937 3.401487 36 H 2.657898 3.570656 4.155105 4.002440 3.224029 37 H 4.885592 5.397764 5.756181 5.635273 5.156506 38 F 7.445139 7.770727 7.627537 7.134492 6.789162 39 F 8.289327 8.928267 8.959130 8.346654 7.669964 40 F 7.427114 7.958459 8.195032 7.915471 7.390979 31 32 33 34 35 31 H 0.000000 32 H 2.478427 0.000000 33 H 4.304802 2.489714 0.000000 34 H 4.966874 4.306325 2.490250 0.000000 35 H 4.298211 4.963453 4.303335 2.478745 0.000000 36 H 3.686545 4.864231 5.087979 4.221204 2.776154 37 H 5.440874 6.238946 6.434443 5.851478 4.983690 38 F 6.667154 7.291492 8.134105 8.369426 7.821786 39 F 7.389561 8.604928 9.641229 9.587254 8.503961 40 F 7.425598 8.342835 8.812491 8.413964 7.496903 36 37 38 39 40 36 H 0.000000 37 H 2.464175 0.000000 38 F 5.152147 3.182848 0.000000 39 F 5.732137 3.985269 2.180013 0.000000 40 F 4.872421 2.583234 2.180001 2.182877 0.000000 Stoichiometry C17H18F3NO Framework group C1[X(C17H18F3NO)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.824779 -0.187561 0.292753 2 6 0 3.366598 -0.481342 0.094446 3 6 0 2.403855 0.192444 0.847524 4 6 0 1.040607 -0.024102 0.629887 5 6 0 0.640832 -0.947793 -0.340308 6 6 0 1.608733 -1.616274 -1.114883 7 6 0 2.958684 -1.383177 -0.896369 8 1 0 3.702830 -1.909691 -1.487049 9 1 0 1.273114 -2.320388 -1.870680 10 8 0 -0.651897 -1.242390 -0.634265 11 6 0 -1.707259 -0.633525 0.122411 12 6 0 -2.961540 -1.380664 -0.349667 13 6 0 -4.222978 -1.057207 0.448511 14 7 0 -5.328057 -1.904379 0.007267 15 6 0 -6.567069 -1.642879 0.732658 16 1 0 -7.374722 -2.245361 0.302750 17 1 0 -6.447600 -1.944255 1.781782 18 1 0 -6.881940 -0.581929 0.724715 19 1 0 -5.486363 -1.749644 -0.988474 20 1 0 -4.043852 -1.269730 1.514237 21 1 0 -4.461842 0.021027 0.380062 22 1 0 -3.124020 -1.163575 -1.414306 23 1 0 -2.762491 -2.455074 -0.266993 24 1 0 -1.557328 -0.883154 1.188249 25 6 0 -1.752505 0.877056 -0.058785 26 6 0 -2.067667 1.716145 1.018316 27 6 0 -2.158627 3.099089 0.841796 28 6 0 -1.920262 3.658536 -0.415286 29 6 0 -1.584253 2.829573 -1.490331 30 6 0 -1.502083 1.448992 -1.313275 31 1 0 -1.225158 0.807968 -2.146377 32 1 0 -1.383410 3.260252 -2.468651 33 1 0 -1.984728 4.735034 -0.554986 34 1 0 -2.406415 3.736874 1.687156 35 1 0 -2.238758 1.284107 2.003385 36 1 0 0.312000 0.545373 1.194102 37 1 0 2.714638 0.907064 1.604795 38 9 0 5.202619 0.930415 -0.380129 39 9 0 5.601967 -1.200997 -0.156393 40 9 0 5.138586 0.014028 1.596873 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5038775 0.1188574 0.1048656 Standard basis: 6-31G(d) (6D, 7F) There are 366 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 688 primitive gaussians, 366 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1758.4423201214 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 4.05D-04 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-13362/379055/Gau-16304.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996999 0.077065 0.002477 0.006939 Ang= 8.88 deg. ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Petite list 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1088.13987152 A.U. after 15 cycles NFock= 15 Conv=0.64D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044306 -0.000305016 0.001849419 2 6 0.001039797 0.000660276 -0.000029906 3 6 -0.000755331 0.000481201 0.000755398 4 6 0.002213426 0.000175004 -0.006880955 5 6 -0.004837520 -0.003100296 -0.003652269 6 6 0.002424079 0.002112227 0.001525870 7 6 0.000508539 -0.000769087 0.000383340 8 1 0.000211093 0.000851880 0.000638920 9 1 0.000090820 0.000510849 -0.000306973 10 8 -0.002162058 -0.001663272 0.000169797 11 6 0.005422916 -0.001092880 0.000716586 12 6 -0.000958521 0.001517772 0.001977183 13 6 0.000469005 0.000504598 0.000931495 14 7 0.001056617 0.000067536 0.000677175 15 6 -0.000091366 -0.000258036 0.000002877 16 1 0.000119280 0.000310870 -0.000350050 17 1 -0.000876058 -0.000292818 0.000140111 18 1 0.000220739 -0.000014367 0.000314498 19 1 0.000562911 0.000543263 -0.000529838 20 1 -0.000746833 0.000018109 0.000908827 21 1 0.000031038 0.000003111 -0.000825311 22 1 -0.000264527 0.000197395 -0.000434853 23 1 -0.000536486 0.000302394 -0.000285541 24 1 -0.003499519 0.001838503 -0.001196176 25 6 -0.000375910 0.000480928 0.004020309 26 6 -0.000287571 -0.000169771 0.001733850 27 6 -0.000242723 -0.000707267 -0.000054174 28 6 -0.000146695 -0.000466639 -0.000315785 29 6 0.000207318 0.001380998 0.000018309 30 6 0.000322633 -0.000230205 0.001065377 31 1 0.000316921 0.000533413 0.000420500 32 1 0.000602343 0.000202901 -0.000037093 33 1 0.000355250 -0.000490712 0.000018418 34 1 -0.000276205 -0.000551395 0.000088870 35 1 -0.000542077 0.000101363 0.000400510 36 1 0.001201970 -0.002321902 -0.002416976 37 1 0.000263443 -0.000594886 0.000255266 38 9 0.002448326 -0.000713756 -0.001814589 39 9 -0.000686481 0.001423071 -0.001497081 40 9 -0.002846888 -0.000475356 0.001614662 ------------------------------------------------------------------- Cartesian Forces: Max 0.006880955 RMS 0.001459471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.021179348 RMS 0.002451838 Search for a local minimum. Step number 11 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 DE= -1.79D-04 DEPred=-2.45D-03 R= 7.32D-02 Trust test= 7.32D-02 RLast= 5.98D-01 DXMaxT set to 4.48D-01 ITU= -1 0 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00218 0.00241 0.00403 0.00588 0.00893 Eigenvalues --- 0.00967 0.01047 0.01685 0.01869 0.02194 Eigenvalues --- 0.02705 0.02761 0.02806 0.02812 0.02818 Eigenvalues --- 0.02822 0.02828 0.02834 0.02838 0.02843 Eigenvalues --- 0.02847 0.02850 0.02852 0.02854 0.02857 Eigenvalues --- 0.03005 0.03263 0.03334 0.04445 0.04635 Eigenvalues --- 0.04865 0.05258 0.05531 0.07112 0.07689 Eigenvalues --- 0.08015 0.08558 0.09134 0.10591 0.11118 Eigenvalues --- 0.11468 0.12299 0.12664 0.14733 0.15866 Eigenvalues --- 0.15994 0.15996 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16013 0.16024 0.16174 Eigenvalues --- 0.17658 0.20751 0.21300 0.21906 0.21998 Eigenvalues --- 0.22001 0.22031 0.22145 0.22944 0.23471 Eigenvalues --- 0.23496 0.23919 0.24944 0.24984 0.25161 Eigenvalues --- 0.25303 0.27653 0.28002 0.28305 0.30100 Eigenvalues --- 0.30729 0.31882 0.31943 0.31995 0.32015 Eigenvalues --- 0.32046 0.32059 0.32212 0.32405 0.32944 Eigenvalues --- 0.33045 0.33171 0.33200 0.33255 0.33295 Eigenvalues --- 0.33299 0.33369 0.33401 0.35848 0.38364 Eigenvalues --- 0.38557 0.41986 0.44341 0.47111 0.47823 Eigenvalues --- 0.48746 0.50202 0.50291 0.50391 0.50466 Eigenvalues --- 0.50640 0.55414 0.55930 0.56110 0.56267 Eigenvalues --- 0.56559 0.56694 0.56859 0.64518 RFO step: Lambda=-7.42463746D-03 EMin= 2.18379999D-03 Quartic linear search produced a step of -0.43212. Iteration 1 RMS(Cart)= 0.24634200 RMS(Int)= 0.00851838 Iteration 2 RMS(Cart)= 0.02388718 RMS(Int)= 0.00089062 Iteration 3 RMS(Cart)= 0.00035431 RMS(Int)= 0.00088493 Iteration 4 RMS(Cart)= 0.00000169 RMS(Int)= 0.00088493 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00088493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83580 -0.00002 -0.00031 -0.00782 -0.00813 2.82767 R2 2.56711 -0.00193 -0.00167 -0.00755 -0.00922 2.55789 R3 2.55833 -0.00089 -0.00064 -0.00749 -0.00813 2.55020 R4 2.56324 -0.00304 -0.00133 -0.00981 -0.01114 2.55210 R5 2.63750 -0.00188 0.00044 -0.00427 -0.00404 2.63346 R6 2.64657 -0.00041 -0.00137 -0.00500 -0.00650 2.64007 R7 2.64069 -0.00204 -0.00279 -0.01288 -0.01572 2.62497 R8 2.05340 -0.00056 -0.00117 -0.00491 -0.00608 2.04732 R9 2.64177 0.00435 0.00028 0.01624 0.01671 2.65848 R10 2.04711 -0.00271 0.00152 -0.01067 -0.00914 2.03797 R11 2.66154 -0.00292 -0.00399 -0.01312 -0.01693 2.64461 R12 2.56638 0.00946 0.00432 0.01603 0.02035 2.58672 R13 2.62152 -0.00018 0.00089 -0.00425 -0.00333 2.61819 R14 2.05246 -0.00060 -0.00076 -0.00311 -0.00387 2.04859 R15 2.05266 -0.00106 -0.00083 -0.00816 -0.00900 2.04366 R16 2.71033 0.00783 0.00672 0.01052 0.01724 2.72757 R17 2.89954 0.00135 0.00007 0.01246 0.01253 2.91207 R18 2.08796 -0.00236 -0.00264 -0.02904 -0.03168 2.05628 R19 2.87632 -0.00076 -0.00144 -0.00564 -0.00708 2.86924 R20 2.88636 0.00169 0.00140 0.01359 0.01499 2.90135 R21 2.07611 0.00003 0.00047 -0.00052 -0.00005 2.07605 R22 2.07079 -0.00054 -0.00070 -0.00417 -0.00487 2.06592 R23 2.76029 0.00023 0.00048 0.00040 0.00088 2.76117 R24 2.08129 -0.00100 -0.00075 -0.00795 -0.00870 2.07259 R25 2.09097 -0.00005 0.00003 -0.00278 -0.00275 2.08823 R26 2.75779 -0.00036 -0.00056 -0.00503 -0.00559 2.75220 R27 1.92762 -0.00085 -0.00053 -0.00500 -0.00554 1.92208 R28 2.07019 -0.00044 -0.00062 -0.00380 -0.00441 2.06577 R29 2.07506 -0.00091 -0.00096 -0.00719 -0.00815 2.06690 R30 2.09139 -0.00008 -0.00015 -0.00037 -0.00052 2.09088 R31 2.64801 -0.00113 -0.00155 -0.00681 -0.00832 2.63969 R32 2.64802 -0.00073 -0.00060 -0.00580 -0.00636 2.64166 R33 2.64019 -0.00089 -0.00071 -0.00615 -0.00686 2.63333 R34 2.05823 -0.00053 -0.00069 -0.00390 -0.00459 2.05364 R35 2.63889 -0.00103 -0.00118 -0.00496 -0.00618 2.63272 R36 2.05520 -0.00062 -0.00065 -0.00494 -0.00559 2.04961 R37 2.64278 -0.00160 -0.00082 -0.00851 -0.00937 2.63341 R38 2.05496 -0.00060 -0.00061 -0.00487 -0.00548 2.04948 R39 2.63487 0.00011 -0.00078 -0.00061 -0.00139 2.63348 R40 2.05532 -0.00062 -0.00063 -0.00516 -0.00579 2.04953 R41 2.05421 -0.00058 -0.00064 -0.00684 -0.00748 2.04673 A1 1.94543 0.00350 0.00190 0.02740 0.02903 1.97446 A2 1.94705 0.00328 0.00113 0.02498 0.02583 1.97288 A3 1.96163 -0.00169 -0.00051 -0.01895 -0.01932 1.94230 A4 1.86717 -0.00266 -0.00266 -0.00975 -0.01301 1.85416 A5 1.86458 -0.00230 -0.00097 -0.02697 -0.02780 1.83678 A6 1.87278 -0.00054 0.00090 0.00075 0.00176 1.87454 A7 2.09955 -0.00163 0.00002 -0.01684 -0.01687 2.08269 A8 2.09737 0.00238 -0.00082 0.03215 0.03130 2.12867 A9 2.08482 -0.00074 0.00093 -0.01365 -0.01320 2.07161 A10 2.11074 0.00035 -0.00215 0.00806 0.00549 2.11623 A11 2.09005 -0.00021 0.00042 0.00035 0.00062 2.09067 A12 2.08228 -0.00012 0.00178 -0.00797 -0.00631 2.07598 A13 2.08227 0.00147 0.00192 0.01147 0.01341 2.09567 A14 2.08699 -0.00210 0.00194 -0.04149 -0.03997 2.04703 A15 2.11352 0.00065 -0.00369 0.03092 0.02686 2.14038 A16 2.09296 -0.00329 0.00001 -0.02584 -0.02745 2.06551 A17 2.17215 0.01069 -0.00988 0.10279 0.08969 2.26184 A18 2.01768 -0.00734 0.01001 -0.07406 -0.06604 1.95164 A19 2.09713 0.00192 -0.00041 0.01798 0.01782 2.11495 A20 2.06922 -0.00101 0.00138 -0.00541 -0.00417 2.06505 A21 2.11676 -0.00090 -0.00095 -0.01257 -0.01362 2.10314 A22 2.09794 0.00033 -0.00011 0.00392 0.00366 2.10160 A23 2.09129 0.00004 -0.00008 0.00399 0.00390 2.09520 A24 2.09388 -0.00038 0.00020 -0.00772 -0.00752 2.08637 A25 2.08765 0.02118 -0.01076 0.11576 0.10499 2.19264 A26 1.80542 0.00161 0.00716 0.01896 0.02507 1.83049 A27 1.88932 -0.00144 0.00213 0.05839 0.05990 1.94922 A28 1.96100 0.00497 -0.00667 -0.01618 -0.02251 1.93849 A29 1.87308 0.00315 0.00677 0.01028 0.01530 1.88839 A30 2.00681 -0.00941 -0.00362 -0.03843 -0.04236 1.96445 A31 1.92100 0.00134 -0.00453 -0.02393 -0.02835 1.89265 A32 1.99459 0.00003 -0.00045 0.00785 0.00735 2.00194 A33 1.89951 -0.00042 -0.00172 -0.01779 -0.01951 1.88000 A34 1.88150 -0.00013 0.00045 0.00088 0.00120 1.88269 A35 1.92029 0.00011 -0.00112 0.00169 0.00058 1.92087 A36 1.89465 0.00036 0.00437 0.00857 0.01287 1.90753 A37 1.86891 0.00004 -0.00159 -0.00159 -0.00322 1.86568 A38 1.92211 0.00092 0.00120 0.00700 0.00817 1.93028 A39 1.90761 0.00039 -0.00034 0.00832 0.00800 1.91561 A40 1.93084 -0.00092 -0.00116 -0.01167 -0.01291 1.91793 A41 1.87909 -0.00078 -0.00098 -0.01351 -0.01448 1.86461 A42 1.96401 0.00040 0.00165 0.01668 0.01837 1.98239 A43 1.85772 -0.00003 -0.00048 -0.00739 -0.00780 1.84991 A44 1.96952 0.00075 0.00116 0.00770 0.00886 1.97838 A45 1.90108 -0.00041 -0.00006 -0.00301 -0.00308 1.89800 A46 1.90315 -0.00019 0.00077 -0.00065 0.00012 1.90328 A47 1.90956 0.00019 0.00042 0.00238 0.00278 1.91234 A48 1.91065 -0.00043 -0.00058 -0.00623 -0.00681 1.90385 A49 1.99299 0.00057 0.00105 0.01288 0.01391 2.00690 A50 1.87990 -0.00004 -0.00070 -0.00351 -0.00421 1.87569 A51 1.89088 -0.00029 -0.00030 -0.00586 -0.00620 1.88469 A52 1.87645 -0.00004 0.00001 -0.00057 -0.00054 1.87591 A53 2.10536 -0.00027 0.00125 -0.00846 -0.00762 2.09774 A54 2.10172 0.00041 -0.00135 0.00661 0.00482 2.10654 A55 2.07594 -0.00016 0.00002 0.00105 0.00079 2.07673 A56 2.10628 0.00002 -0.00019 -0.00092 -0.00106 2.10521 A57 2.08633 0.00013 0.00052 0.00567 0.00614 2.09247 A58 2.09057 -0.00015 -0.00033 -0.00479 -0.00517 2.08540 A59 2.09345 0.00036 0.00041 0.00259 0.00298 2.09643 A60 2.09106 -0.00013 -0.00021 -0.00132 -0.00152 2.08953 A61 2.09864 -0.00023 -0.00020 -0.00129 -0.00149 2.09716 A62 2.08925 -0.00019 -0.00019 -0.00199 -0.00225 2.08700 A63 2.09684 0.00012 0.00022 0.00090 0.00113 2.09798 A64 2.09703 0.00007 -0.00003 0.00118 0.00117 2.09820 A65 2.09839 0.00010 -0.00016 0.00132 0.00114 2.09954 A66 2.09567 -0.00016 -0.00031 -0.00125 -0.00156 2.09411 A67 2.08912 0.00007 0.00047 -0.00007 0.00040 2.08952 A68 2.10283 -0.00012 0.00011 -0.00156 -0.00139 2.10144 A69 2.08398 -0.00006 -0.00179 -0.00510 -0.00692 2.07706 A70 2.09622 0.00018 0.00169 0.00673 0.00839 2.10461 D1 -1.41741 0.00065 -0.01659 0.03031 0.01391 -1.40350 D2 1.66617 0.00097 -0.01384 0.06312 0.04965 1.71582 D3 2.77971 -0.00055 -0.01525 0.00728 -0.00833 2.77138 D4 -0.41990 -0.00023 -0.01251 0.04009 0.02741 -0.39249 D5 0.67530 -0.00101 -0.01686 0.00184 -0.01513 0.66017 D6 -2.52430 -0.00069 -0.01412 0.03465 0.02061 -2.50370 D7 3.08819 0.00023 0.00123 0.01879 0.02000 3.10819 D8 -0.03767 -0.00043 -0.00757 -0.01398 -0.02249 -0.06016 D9 0.00419 -0.00020 -0.00144 -0.01531 -0.01605 -0.01186 D10 -3.12167 -0.00085 -0.01025 -0.04807 -0.05854 3.10298 D11 -3.09807 0.00005 0.00251 0.00398 0.00664 -3.09143 D12 0.05589 0.00002 0.00139 -0.01304 -0.01247 0.04342 D13 -0.01400 0.00033 0.00520 0.03640 0.04202 0.02802 D14 3.13996 0.00031 0.00408 0.01937 0.02291 -3.12031 D15 0.02052 -0.00061 -0.00625 -0.03520 -0.04274 -0.02222 D16 -3.09078 -0.00125 -0.01726 -0.06934 -0.08793 3.10448 D17 -3.13674 0.00004 0.00252 -0.00251 -0.00054 -3.13728 D18 0.03516 -0.00060 -0.00849 -0.03665 -0.04574 -0.01058 D19 -0.03538 0.00133 0.01017 0.06523 0.07493 0.03955 D20 3.13762 -0.00105 -0.00893 -0.04950 -0.06362 3.07400 D21 3.07544 0.00194 0.02137 0.09860 0.12142 -3.08633 D22 -0.03475 -0.00045 0.00227 -0.01613 -0.01713 -0.05188 D23 0.02590 -0.00121 -0.00652 -0.04468 -0.04958 -0.02367 D24 -3.12874 -0.00104 -0.00501 -0.04426 -0.04683 3.10761 D25 3.13878 0.00129 0.01107 0.06326 0.06802 -3.07638 D26 -0.01586 0.00145 0.01259 0.06368 0.07076 0.05490 D27 -0.05497 0.00490 0.17036 -0.05511 0.11647 0.06150 D28 3.11680 0.00255 0.15195 -0.16600 -0.01527 3.10154 D29 -0.00098 0.00031 -0.00125 -0.00685 -0.00921 -0.01019 D30 3.12822 0.00034 -0.00013 0.01029 0.00989 3.13811 D31 -3.12915 0.00014 -0.00282 -0.00734 -0.01209 -3.14124 D32 0.00005 0.00017 -0.00170 0.00979 0.00701 0.00705 D33 -2.98698 0.00158 0.04999 0.02895 0.07813 -2.90885 D34 -1.00344 0.00530 0.06200 0.07302 0.13591 -0.86753 D35 1.12154 0.00918 0.05355 0.07269 0.12617 1.24771 D36 3.00011 -0.00026 -0.00028 0.07338 0.07338 3.07348 D37 -1.12899 -0.00041 -0.00337 0.06750 0.06439 -1.06459 D38 0.89236 -0.00065 -0.00589 0.05681 0.05122 0.94358 D39 1.00486 -0.00064 -0.00889 -0.00484 -0.01396 0.99090 D40 -3.12423 -0.00079 -0.01198 -0.01072 -0.02294 3.13601 D41 -1.10288 -0.00103 -0.01450 -0.02141 -0.03612 -1.13900 D42 -1.13848 0.00157 -0.00569 0.04410 0.03836 -1.10012 D43 1.01561 0.00142 -0.00877 0.03822 0.02938 1.04499 D44 3.03696 0.00119 -0.01129 0.02753 0.01620 3.05316 D45 -2.48727 -0.00166 -0.00051 -0.07010 -0.07025 -2.55752 D46 0.67396 -0.00086 0.00352 -0.02226 -0.01843 0.65553 D47 1.73702 -0.00077 -0.00240 -0.05553 -0.05784 1.67918 D48 -1.38493 0.00004 0.00163 -0.00769 -0.00603 -1.39096 D49 -0.38044 0.00075 -0.00525 -0.02332 -0.02894 -0.40938 D50 2.78080 0.00156 -0.00123 0.02452 0.02288 2.80367 D51 -3.05017 0.00003 -0.01132 0.02339 0.01200 -3.03817 D52 -0.98924 -0.00015 -0.01201 0.01608 0.00404 -0.98519 D53 1.05080 -0.00048 -0.01347 0.00527 -0.00821 1.04259 D54 1.09017 0.00047 -0.00788 0.03980 0.03189 1.12205 D55 -3.13209 0.00029 -0.00857 0.03248 0.02393 -3.10816 D56 -1.09205 -0.00005 -0.01003 0.02167 0.01168 -1.08037 D57 -0.94974 0.00015 -0.00787 0.03580 0.02793 -0.92181 D58 1.11119 -0.00003 -0.00856 0.02849 0.01997 1.13117 D59 -3.13195 -0.00037 -0.01002 0.01768 0.00772 -3.12423 D60 -3.14063 0.00030 0.00254 -0.01628 -0.01380 3.12875 D61 -1.02449 0.00026 0.00424 -0.01415 -0.00998 -1.03448 D62 1.06412 -0.00023 0.00286 -0.02224 -0.01939 1.04474 D63 -3.10292 -0.00027 0.00456 -0.02011 -0.01557 -3.11849 D64 -0.97752 0.00007 0.00313 -0.01421 -0.01100 -0.98852 D65 1.13862 0.00003 0.00482 -0.01208 -0.00718 1.13144 D66 3.05958 0.00009 0.00102 -0.00933 -0.00829 3.05128 D67 -1.16727 -0.00009 0.00007 -0.01582 -0.01574 -1.18301 D68 0.93724 -0.00007 0.00037 -0.01240 -0.01204 0.92520 D69 0.94461 0.00025 -0.00021 -0.01012 -0.01033 0.93428 D70 3.00096 0.00007 -0.00116 -0.01662 -0.01778 2.98318 D71 -1.17772 0.00010 -0.00086 -0.01320 -0.01408 -1.19180 D72 -3.09950 0.00008 0.00416 0.02266 0.02664 -3.07286 D73 0.04686 0.00017 0.00402 0.03355 0.03745 0.08431 D74 0.02274 -0.00071 0.00017 -0.02442 -0.02425 -0.00151 D75 -3.11409 -0.00062 0.00003 -0.01353 -0.01344 -3.12753 D76 3.10641 -0.00013 -0.00424 -0.02504 -0.02945 3.07695 D77 -0.05394 -0.00015 -0.00341 -0.02097 -0.02455 -0.07848 D78 -0.01588 0.00066 -0.00030 0.02210 0.02185 0.00597 D79 3.10697 0.00065 0.00053 0.02617 0.02675 3.13372 D80 -0.01195 0.00025 -0.00012 0.00929 0.00913 -0.00282 D81 3.13914 0.00019 0.00013 0.01210 0.01223 -3.13182 D82 3.12487 0.00017 0.00003 -0.00160 -0.00161 3.12326 D83 -0.00723 0.00011 0.00028 0.00121 0.00149 -0.00574 D84 -0.00594 0.00025 0.00018 0.00845 0.00865 0.00270 D85 -3.13561 -0.00002 0.00023 0.00007 0.00033 -3.13528 D86 3.12611 0.00031 -0.00008 0.00562 0.00554 3.13165 D87 -0.00355 0.00004 -0.00002 -0.00276 -0.00278 -0.00633 D88 0.01275 -0.00029 -0.00030 -0.01072 -0.01100 0.00175 D89 -3.12630 -0.00028 0.00005 -0.00779 -0.00776 -3.13405 D90 -3.14078 -0.00002 -0.00036 -0.00235 -0.00268 3.13973 D91 0.00336 -0.00001 0.00000 0.00058 0.00057 0.00393 D92 -0.00173 -0.00017 0.00036 -0.00474 -0.00440 -0.00613 D93 -3.12444 -0.00015 -0.00044 -0.00871 -0.00922 -3.13366 D94 3.13733 -0.00018 0.00001 -0.00766 -0.00765 3.12968 D95 0.01461 -0.00016 -0.00079 -0.01163 -0.01246 0.00215 Item Value Threshold Converged? Maximum Force 0.021179 0.000450 NO RMS Force 0.002452 0.000300 NO Maximum Displacement 1.032248 0.001800 NO RMS Displacement 0.256649 0.001200 NO Predicted change in Energy=-5.515942D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.327597 -0.756647 -0.129727 2 6 0 -0.194099 -0.512785 1.340557 3 6 0 0.311129 0.706791 1.787106 4 6 0 0.415351 0.990651 3.142866 5 6 0 -0.017452 0.050130 4.095341 6 6 0 -0.503309 -1.180902 3.640362 7 6 0 -0.585936 -1.463302 2.286481 8 1 0 -0.962532 -2.424520 1.964322 9 1 0 -0.806666 -1.917522 4.375592 10 8 0 0.057984 0.093899 5.461395 11 6 0 0.560732 1.199884 6.240723 12 6 0 0.750934 0.629922 7.659754 13 6 0 1.374948 1.607714 8.665622 14 7 0 1.643161 0.937056 9.935753 15 6 0 2.253077 1.808046 10.930982 16 1 0 2.341698 1.273426 11.880363 17 1 0 3.264106 2.069548 10.605801 18 1 0 1.710010 2.753220 11.120563 19 1 0 0.767827 0.573398 10.304643 20 1 0 2.339516 1.965401 8.285401 21 1 0 0.735753 2.503624 8.765085 22 1 0 -0.231373 0.294760 8.019842 23 1 0 1.381421 -0.259818 7.582185 24 1 0 1.528877 1.539721 5.878448 25 6 0 -0.402843 2.372842 6.208570 26 6 0 0.082723 3.682067 6.245765 27 6 0 -0.794771 4.763270 6.299081 28 6 0 -2.170940 4.546675 6.312433 29 6 0 -2.662481 3.243226 6.275431 30 6 0 -1.784624 2.161965 6.227472 31 1 0 -2.161588 1.147251 6.191190 32 1 0 -3.732667 3.067233 6.278468 33 1 0 -2.855272 5.387300 6.347996 34 1 0 -0.402050 5.774101 6.318273 35 1 0 1.153883 3.863378 6.218484 36 1 0 0.847820 1.939658 3.417467 37 1 0 0.653754 1.442587 1.069501 38 9 0 -1.436342 -0.192922 -0.663648 39 9 0 -0.381848 -2.067734 -0.444813 40 9 0 0.707123 -0.219806 -0.811666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496338 0.000000 3 C 2.494769 1.393566 0.000000 4 C 3.783502 2.424885 1.389072 0.000000 5 C 4.312573 2.817253 2.422213 1.406808 0.000000 6 C 3.797952 2.414766 2.767896 2.409789 1.399466 7 C 2.530645 1.397065 2.400709 2.785293 2.426031 8 H 2.751361 2.152743 3.385074 3.866642 3.399752 9 H 4.677076 3.399995 3.851849 3.386800 2.138470 10 O 5.668576 4.172879 3.733647 2.511465 1.368835 11 C 6.723078 5.245439 4.487777 3.108317 2.501778 12 C 7.985100 6.490849 5.889595 4.543680 3.692102 13 C 9.265367 7.785564 7.018358 5.639364 5.025168 14 N 10.395500 8.908140 8.260011 6.903167 6.136341 15 C 11.643746 10.166178 9.412459 8.043639 7.414281 16 H 12.469507 10.986735 10.311068 8.951795 8.226093 17 H 11.667874 10.221173 9.399285 8.060696 7.565233 18 H 11.959934 10.485272 9.657026 8.272027 7.722988 19 H 10.575683 9.080745 8.530815 7.182576 6.280597 20 H 9.237826 7.796889 6.922882 5.576578 5.174955 21 H 9.532983 8.067649 7.218109 5.831045 5.328551 22 H 8.217676 6.728028 6.269854 4.968643 3.937932 23 H 7.914618 6.442374 5.971834 4.712168 3.769748 24 H 6.694622 5.270093 4.349225 3.004135 2.790964 25 C 7.069185 5.662859 4.778579 3.460988 3.163740 26 C 7.779296 6.460223 5.365079 4.120964 4.222004 27 C 8.486302 7.265296 6.167329 5.065446 5.260644 28 C 8.545441 7.363802 6.433035 5.420365 5.456365 29 C 7.904222 6.674841 5.951547 4.935596 4.684531 30 C 7.145293 5.793617 5.121187 3.965685 3.482631 31 H 6.851449 5.491391 5.069940 3.994674 3.192738 32 H 8.202532 7.051309 6.488166 5.599129 5.260396 33 H 9.278908 8.183354 7.261885 6.348256 6.450818 34 H 9.177850 8.021586 6.835037 5.799375 6.152494 35 H 7.989944 6.690443 5.505577 4.272870 4.518918 36 H 4.608064 3.378406 2.113309 1.078447 2.185983 37 H 2.690321 2.148442 1.083395 2.135398 3.397817 38 F 1.353578 2.379563 3.141550 4.395357 4.971952 39 F 1.349508 2.375008 3.627626 4.781285 5.023060 40 F 1.350513 2.351617 2.787295 4.145921 4.967555 6 7 8 9 10 6 C 0.000000 7 C 1.385485 0.000000 8 H 2.136956 1.081458 0.000000 9 H 1.084065 2.149284 2.468919 0.000000 10 O 2.292669 3.594383 4.428703 2.443850 0.000000 11 C 3.682690 4.903411 5.808980 3.881587 1.443368 12 C 4.583419 5.919533 6.686070 4.438616 2.366492 13 C 6.046278 7.346403 8.162729 5.965827 3.780622 14 N 6.980332 8.321175 9.035128 6.713096 4.821159 15 C 8.347732 9.668977 10.423807 8.137262 6.137843 16 H 9.056237 10.397274 11.086957 8.741621 6.914462 17 H 8.560151 9.824201 10.617734 8.442951 6.375525 18 H 8.736676 10.054423 10.853028 8.581615 6.467407 19 H 7.007568 8.382824 9.030095 6.620979 4.918419 20 H 6.289457 7.503420 8.374424 6.345247 4.084473 21 H 6.432246 7.710750 8.568614 6.418196 4.144938 22 H 4.629404 6.007323 6.678204 4.301827 2.582580 23 H 4.465264 5.776102 6.460684 4.221131 2.524748 24 H 4.067014 5.137393 6.102680 4.434621 2.104248 25 C 4.385759 5.489290 6.429742 4.682959 2.442174 26 C 5.547975 6.526703 7.530851 5.970256 3.672982 27 C 6.518199 7.410450 8.395392 6.952190 4.819952 28 C 6.536520 7.405427 8.304449 6.884653 5.051691 29 C 5.583773 6.509621 7.321122 5.804030 4.240501 30 C 4.416975 5.487333 6.315546 4.585638 2.873843 31 H 3.831046 4.954233 5.662305 3.811174 2.562938 32 H 5.952731 6.809084 7.512979 6.085245 4.886446 33 H 7.483602 8.281095 9.155523 7.838852 6.106818 34 H 7.453425 8.286686 9.299915 7.943475 5.762862 35 H 5.902353 6.845520 7.881293 6.376427 3.997894 36 H 3.407804 3.861984 4.943183 4.305016 2.865015 37 H 3.851080 3.385566 4.285744 4.934916 4.632779 38 F 4.513442 3.322697 3.480051 5.363271 6.311215 39 F 4.182090 2.804810 2.503681 4.841419 6.304713 40 F 4.712686 3.580056 3.918498 5.664048 6.314356 11 12 13 14 15 11 C 0.000000 12 C 1.541001 0.000000 13 C 2.590253 1.535331 0.000000 14 N 3.859272 2.463852 1.461148 0.000000 15 C 5.023189 3.787524 2.437848 1.456401 0.000000 16 H 5.914625 4.556113 3.373561 2.093468 1.093159 17 H 5.207538 4.131313 2.747090 2.087814 1.093757 18 H 5.248478 4.171979 2.729685 2.169492 1.106443 19 H 4.117138 2.645547 2.030959 1.017122 2.030425 20 H 2.816167 2.167609 1.096768 2.065446 2.651666 21 H 2.846537 2.175487 1.105042 2.155920 2.734449 22 H 2.147544 1.098601 2.172819 2.756290 4.115490 23 H 2.145643 1.093237 2.159063 2.653355 4.031164 24 H 1.088134 2.146155 2.792250 4.103413 5.111220 25 C 1.518335 2.544584 3.127789 4.487706 5.447392 26 C 2.527795 3.429498 3.439257 4.856548 5.493055 27 C 3.812940 4.617922 4.501748 5.814535 6.283092 28 C 4.320669 5.068883 5.171877 6.380060 6.957228 29 C 3.816485 4.516316 4.968777 6.103682 6.920738 30 C 2.535048 3.290539 4.029226 5.196293 6.208969 31 H 2.723280 3.302589 4.340728 5.342475 6.510879 32 H 4.682061 5.286881 5.823781 6.841996 7.685087 33 H 5.405094 6.112126 6.127922 7.274103 7.740159 34 H 4.675086 5.439809 5.101623 6.376995 6.637498 35 H 2.728832 3.562986 3.335473 4.756138 5.257401 36 H 2.932654 4.440923 5.284996 6.642728 7.644931 37 H 5.177750 6.640882 7.632067 8.935598 9.997010 38 F 7.321103 8.645246 9.908629 11.095382 12.330902 39 F 7.500812 8.616528 9.979743 10.994797 12.303382 40 F 7.195356 8.514043 9.674958 10.849955 12.016320 16 17 18 19 20 16 H 0.000000 17 H 1.763280 0.000000 18 H 1.779358 1.774149 0.000000 19 H 2.334525 2.925846 2.510987 0.000000 20 H 3.660954 2.499994 3.009165 2.912940 0.000000 21 H 3.714486 3.157409 2.561201 2.469219 1.758362 22 H 4.741530 4.696321 4.407659 2.509254 3.077504 23 H 4.663400 4.255902 4.659021 2.912477 2.522709 24 H 6.062556 5.063557 5.383787 4.593929 2.575221 25 C 6.396128 5.733597 5.360644 4.624530 3.464068 26 C 6.530943 5.633057 5.222496 5.158263 3.492874 27 C 7.291582 6.502189 5.793178 6.003438 4.647289 28 C 7.879081 7.355875 6.434001 6.353033 5.558758 29 C 7.767702 7.433308 6.544775 5.927018 5.540107 30 C 7.054872 6.683411 6.041886 5.065755 4.613267 31 H 7.256872 7.055322 6.470480 5.082447 5.031404 32 H 8.455583 8.287099 7.291585 6.533279 6.489469 33 H 8.633629 8.159852 7.110385 7.208021 6.515271 34 H 7.662968 6.748875 6.053801 6.656356 5.088415 35 H 6.338425 5.188393 5.056887 5.260201 3.046340 36 H 8.619521 7.584685 7.793775 7.021842 5.091424 37 H 10.943149 9.906969 10.191039 9.276657 7.428617 38 F 13.182412 12.418272 12.547785 11.213787 9.949922 39 F 13.057221 12.350148 12.703361 11.128708 9.994430 40 F 12.883679 11.922158 12.337858 11.144738 9.497182 21 22 23 24 25 21 H 0.000000 22 H 2.523845 0.000000 23 H 3.074532 1.760740 0.000000 24 H 3.144969 3.038746 2.482500 0.000000 25 C 2.801655 2.761979 3.464291 2.129462 0.000000 26 C 2.856947 3.836645 4.360171 2.610733 1.396863 27 C 3.678271 4.821412 5.622596 3.995940 2.424035 28 C 4.317224 4.975535 6.110148 4.787354 2.804016 29 C 4.277076 4.200798 5.507456 4.541696 2.422396 30 C 3.592841 3.018548 4.210002 3.389438 1.397907 31 H 4.106003 2.792210 4.058032 3.724429 2.143726 32 H 5.144676 4.793542 6.238817 5.493373 3.402175 33 H 5.201285 5.967737 7.166780 5.851931 3.888548 34 H 4.239989 5.740004 6.417665 4.674602 3.403028 35 H 2.917009 4.230704 4.348816 2.378156 2.155271 36 H 5.378441 5.005217 4.739969 2.584611 3.089023 37 H 7.768818 7.099873 6.770727 4.888890 5.328396 38 F 10.044419 8.780250 8.714243 7.388748 7.408013 39 F 10.342561 8.789448 8.414890 7.526501 7.999166 40 F 9.956508 8.896128 8.420987 6.966264 7.565552 26 27 28 29 30 26 C 0.000000 27 C 1.393499 0.000000 28 C 2.414743 1.393174 0.000000 29 C 2.780216 2.408201 1.393542 0.000000 30 C 2.407909 2.784192 2.417292 1.393578 0.000000 31 H 3.386030 3.867224 3.401598 2.156641 1.083080 32 H 3.864749 3.392374 2.151487 1.084565 2.148717 33 H 3.398542 2.153479 1.084540 2.153947 3.400530 34 H 2.148691 1.084609 2.153040 3.393628 3.868757 35 H 1.086740 2.147919 3.395610 3.866842 3.395543 36 H 3.408905 4.355983 4.928516 4.710569 3.856852 37 H 5.668780 6.361892 6.715846 6.429729 5.750465 38 F 8.066169 8.570592 8.465761 7.839729 7.290701 39 F 8.834018 9.607977 9.623493 8.863930 8.023560 40 F 8.088376 8.811893 9.041868 8.577516 7.837800 31 32 33 34 35 31 H 0.000000 32 H 2.482385 0.000000 33 H 4.299279 2.481405 0.000000 34 H 4.951754 4.292054 2.483706 0.000000 35 H 4.286075 4.951345 4.290972 2.466120 0.000000 36 H 4.168691 5.517030 5.846976 4.967878 3.411755 37 H 5.851929 7.000964 7.465690 6.886680 5.711601 38 F 7.022169 8.005916 9.072783 9.242422 8.398011 39 F 7.585522 9.099362 10.384489 10.355391 9.051855 40 F 7.690147 8.988124 9.766835 9.380471 8.142174 36 37 38 39 40 36 H 0.000000 37 H 2.407839 0.000000 38 F 5.140116 3.169731 0.000000 39 F 5.699867 3.960804 2.162121 0.000000 40 F 4.750647 2.511013 2.148738 2.176069 0.000000 Stoichiometry C17H18F3NO Framework group C1[X(C17H18F3NO)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.029796 -0.177392 0.215647 2 6 0 3.558657 -0.391082 0.045019 3 6 0 2.675180 0.183021 0.957104 4 6 0 1.300521 0.043336 0.814544 5 6 0 0.773772 -0.665795 -0.280343 6 6 0 1.667043 -1.258116 -1.180191 7 6 0 3.037241 -1.130035 -1.019813 8 1 0 3.703498 -1.601544 -1.729272 9 1 0 1.260903 -1.831441 -2.005749 10 8 0 -0.526003 -0.980911 -0.571885 11 6 0 -1.681769 -0.569760 0.188690 12 6 0 -2.834308 -1.446884 -0.337611 13 6 0 -4.170724 -1.257055 0.393960 14 7 0 -5.157814 -2.224823 -0.079359 15 6 0 -6.446559 -2.108880 0.589070 16 1 0 -7.161620 -2.794673 0.127147 17 1 0 -6.334734 -2.406923 1.635478 18 1 0 -6.889387 -1.094980 0.577759 19 1 0 -5.289673 -2.094754 -1.079475 20 1 0 -4.035366 -1.440265 1.466812 21 1 0 -4.502732 -0.206920 0.303944 22 1 0 -2.956681 -1.231238 -1.407866 23 1 0 -2.523975 -2.492088 -0.257550 24 1 0 -1.557490 -0.773134 1.250401 25 6 0 -1.951680 0.913937 0.012250 26 6 0 -2.480877 1.661924 1.066618 27 6 0 -2.808327 3.004827 0.889907 28 6 0 -2.606532 3.616874 -0.345250 29 6 0 -2.078867 2.876816 -1.401585 30 6 0 -1.756443 1.532458 -1.226079 31 1 0 -1.339257 0.954762 -2.041729 32 1 0 -1.912505 3.348460 -2.363956 33 1 0 -2.855401 4.663483 -0.482724 34 1 0 -3.209828 3.574293 1.721100 35 1 0 -2.626479 1.199364 2.039162 36 1 0 0.677165 0.483963 1.576334 37 1 0 3.061108 0.729310 1.809380 38 9 0 5.450828 1.020823 -0.252526 39 9 0 5.775344 -1.110845 -0.412043 40 9 0 5.379210 -0.191509 1.520099 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5001482 0.1111889 0.0986921 Standard basis: 6-31G(d) (6D, 7F) There are 366 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 688 primitive gaussians, 366 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1738.2551829134 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 4.04D-04 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-13362/379055/Gau-16304.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999284 -0.029307 -0.002749 -0.023756 Ang= -4.34 deg. ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Petite list 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1088.13707505 A.U. after 14 cycles NFock= 14 Conv=0.69D-08 -V/T= 2.0087 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000168598 0.000629171 -0.004495861 2 6 -0.000010893 0.000238924 0.001124070 3 6 -0.000260744 -0.001362996 -0.002191491 4 6 -0.000262867 0.002105139 0.010378522 5 6 0.008302366 -0.004371629 0.001016148 6 6 -0.003743258 -0.003760733 -0.003355179 7 6 -0.003224541 0.000261523 -0.001554361 8 1 -0.000711032 -0.002397089 -0.001272457 9 1 0.000298337 -0.000351227 0.000876667 10 8 0.003370986 0.004152747 0.002271404 11 6 -0.009896590 0.003557846 -0.000919202 12 6 -0.001348498 -0.001286198 -0.001482828 13 6 0.000101154 -0.001292897 -0.002113658 14 7 -0.002003978 -0.000761192 -0.001151026 15 6 0.000080465 0.001021390 0.000066945 16 1 -0.000030932 -0.001023243 0.000769986 17 1 0.001919455 0.001021598 -0.000428608 18 1 -0.000707011 -0.000119180 -0.000584080 19 1 -0.001521755 -0.000661340 0.000622457 20 1 0.001596781 0.000511162 -0.001786725 21 1 -0.000413310 -0.000168980 0.001585787 22 1 0.000143795 0.000234489 0.000590093 23 1 0.001529998 -0.000898602 0.000575989 24 1 0.006605811 -0.001753364 -0.006958580 25 6 0.001368251 -0.000404855 0.002060239 26 6 0.000584993 0.001351629 -0.002134364 27 6 0.000363527 0.001477947 -0.000440588 28 6 0.000025849 0.000911129 0.000342260 29 6 -0.000893418 -0.001750124 -0.000554993 30 6 -0.000350039 0.000725866 -0.000216123 31 1 -0.001547537 -0.001628501 0.000028638 32 1 -0.001594954 -0.000396660 0.000112762 33 1 -0.000911224 0.001123325 0.000018092 34 1 0.000516790 0.001500830 0.000192224 35 1 0.001134463 -0.000205974 0.000408572 36 1 0.000073146 0.003817309 0.006108331 37 1 0.000089745 0.001074607 -0.000907893 38 9 -0.005110996 0.001417998 0.002612497 39 9 0.000547520 -0.003296531 0.002645043 40 9 0.006058741 0.000756687 -0.001858709 ------------------------------------------------------------------- Cartesian Forces: Max 0.010378522 RMS 0.002510645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027964399 RMS 0.003477425 Search for a local minimum. Step number 12 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 12 11 DE= 2.80D-03 DEPred=-5.52D-03 R=-5.07D-01 Trust test=-5.07D-01 RLast= 4.48D-01 DXMaxT set to 2.24D-01 ITU= -1 -1 0 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.65873. Iteration 1 RMS(Cart)= 0.15871554 RMS(Int)= 0.00373156 Iteration 2 RMS(Cart)= 0.01294695 RMS(Int)= 0.00019519 Iteration 3 RMS(Cart)= 0.00003690 RMS(Int)= 0.00019451 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00019451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82767 0.00104 0.00536 0.00000 0.00536 2.83303 R2 2.55789 0.00375 0.00607 0.00000 0.00607 2.56396 R3 2.55020 0.00256 0.00536 0.00000 0.00536 2.55556 R4 2.55210 0.00588 0.00734 0.00000 0.00734 2.55944 R5 2.63346 0.00361 0.00266 0.00000 0.00271 2.63617 R6 2.64007 0.00221 0.00428 0.00000 0.00433 2.64440 R7 2.62497 0.00467 0.01036 0.00000 0.01036 2.63532 R8 2.04732 0.00136 0.00401 0.00000 0.00401 2.05133 R9 2.65848 -0.00745 -0.01101 0.00000 -0.01106 2.64743 R10 2.03797 0.00494 0.00602 0.00000 0.00602 2.04399 R11 2.64461 0.00594 0.01115 0.00000 0.01110 2.65571 R12 2.58672 -0.00904 -0.01340 0.00000 -0.01340 2.57332 R13 2.61819 0.00183 0.00219 0.00000 0.00219 2.62038 R14 2.04859 0.00075 0.00255 0.00000 0.00255 2.05114 R15 2.04366 0.00276 0.00593 0.00000 0.00593 2.04959 R16 2.72757 -0.00716 -0.01135 0.00000 -0.01135 2.71622 R17 2.91207 -0.00188 -0.00825 0.00000 -0.00825 2.90382 R18 2.05628 0.00765 0.02087 0.00000 0.02087 2.07715 R19 2.86924 0.00292 0.00467 0.00000 0.00467 2.87390 R20 2.90135 -0.00332 -0.00988 0.00000 -0.00988 2.89148 R21 2.07605 -0.00001 0.00003 0.00000 0.00003 2.07609 R22 2.06592 0.00157 0.00321 0.00000 0.00321 2.06913 R23 2.76117 -0.00079 -0.00058 0.00000 -0.00058 2.76059 R24 2.07259 0.00219 0.00573 0.00000 0.00573 2.07832 R25 2.08823 0.00025 0.00181 0.00000 0.00181 2.09003 R26 2.75220 0.00095 0.00368 0.00000 0.00368 2.75588 R27 1.92208 0.00177 0.00365 0.00000 0.00365 1.92573 R28 2.06577 0.00117 0.00291 0.00000 0.00291 2.06868 R29 2.06690 0.00214 0.00537 0.00000 0.00537 2.07227 R30 2.09088 0.00015 0.00034 0.00000 0.00034 2.09122 R31 2.63969 0.00325 0.00548 0.00000 0.00547 2.64516 R32 2.64166 0.00309 0.00419 0.00000 0.00418 2.64584 R33 2.63333 0.00253 0.00452 0.00000 0.00452 2.63785 R34 2.05364 0.00107 0.00302 0.00000 0.00302 2.05666 R35 2.63272 0.00227 0.00407 0.00000 0.00408 2.63679 R36 2.04961 0.00159 0.00368 0.00000 0.00368 2.05330 R37 2.63341 0.00308 0.00617 0.00000 0.00618 2.63959 R38 2.04948 0.00145 0.00361 0.00000 0.00361 2.05309 R39 2.63348 0.00125 0.00091 0.00000 0.00091 2.63439 R40 2.04953 0.00164 0.00381 0.00000 0.00381 2.05334 R41 2.04673 0.00206 0.00493 0.00000 0.00493 2.05166 A1 1.97446 -0.00556 -0.01913 0.00000 -0.01907 1.95539 A2 1.97288 -0.00528 -0.01701 0.00000 -0.01695 1.95592 A3 1.94230 0.00098 0.01273 0.00000 0.01270 1.95500 A4 1.85416 0.00428 0.00857 0.00000 0.00871 1.86287 A5 1.83678 0.00498 0.01831 0.00000 0.01828 1.85506 A6 1.87454 0.00168 -0.00116 0.00000 -0.00118 1.87336 A7 2.08269 0.00224 0.01111 0.00000 0.01112 2.09380 A8 2.12867 -0.00430 -0.02062 0.00000 -0.02062 2.10805 A9 2.07161 0.00205 0.00870 0.00000 0.00882 2.08043 A10 2.11623 -0.00075 -0.00362 0.00000 -0.00353 2.11270 A11 2.09067 0.00041 -0.00041 0.00000 -0.00036 2.09031 A12 2.07598 0.00036 0.00415 0.00000 0.00420 2.08018 A13 2.09567 -0.00247 -0.00883 0.00000 -0.00883 2.08684 A14 2.04703 0.00638 0.02633 0.00000 0.02642 2.07345 A15 2.14038 -0.00390 -0.01770 0.00000 -0.01759 2.12279 A16 2.06551 0.00591 0.01808 0.00000 0.01849 2.08399 A17 2.26184 -0.02255 -0.05908 0.00000 -0.05846 2.20338 A18 1.95164 0.01685 0.04350 0.00000 0.04408 1.99573 A19 2.11495 -0.00299 -0.01174 0.00000 -0.01182 2.10313 A20 2.06505 0.00099 0.00275 0.00000 0.00279 2.06784 A21 2.10314 0.00200 0.00897 0.00000 0.00901 2.11215 A22 2.10160 -0.00170 -0.00241 0.00000 -0.00238 2.09923 A23 2.09520 0.00037 -0.00257 0.00000 -0.00257 2.09262 A24 2.08637 0.00134 0.00495 0.00000 0.00495 2.09132 A25 2.19264 -0.02796 -0.06916 0.00000 -0.06916 2.12348 A26 1.83049 -0.00308 -0.01651 0.00000 -0.01628 1.81421 A27 1.94922 -0.00310 -0.03946 0.00000 -0.03929 1.90993 A28 1.93849 0.00218 0.01483 0.00000 0.01475 1.95325 A29 1.88839 0.00133 -0.01008 0.00000 -0.00968 1.87871 A30 1.96445 0.00296 0.02791 0.00000 0.02798 1.99242 A31 1.89265 -0.00038 0.01868 0.00000 0.01865 1.91130 A32 2.00194 -0.00091 -0.00484 0.00000 -0.00483 1.99711 A33 1.88000 0.00070 0.01285 0.00000 0.01285 1.89285 A34 1.88269 0.00074 -0.00079 0.00000 -0.00075 1.88194 A35 1.92087 0.00005 -0.00038 0.00000 -0.00039 1.92048 A36 1.90753 -0.00055 -0.00848 0.00000 -0.00847 1.89906 A37 1.86568 0.00005 0.00212 0.00000 0.00214 1.86782 A38 1.93028 -0.00160 -0.00538 0.00000 -0.00538 1.92490 A39 1.91561 -0.00048 -0.00527 0.00000 -0.00528 1.91033 A40 1.91793 0.00138 0.00851 0.00000 0.00853 1.92646 A41 1.86461 0.00155 0.00954 0.00000 0.00953 1.87415 A42 1.98239 -0.00085 -0.01210 0.00000 -0.01211 1.97027 A43 1.84991 0.00007 0.00514 0.00000 0.00513 1.85504 A44 1.97838 -0.00168 -0.00584 0.00000 -0.00583 1.97254 A45 1.89800 0.00063 0.00203 0.00000 0.00203 1.90003 A46 1.90328 0.00044 -0.00008 0.00000 -0.00008 1.90320 A47 1.91234 -0.00055 -0.00183 0.00000 -0.00182 1.91052 A48 1.90385 0.00105 0.00448 0.00000 0.00448 1.90833 A49 2.00690 -0.00143 -0.00916 0.00000 -0.00916 1.99774 A50 1.87569 0.00014 0.00278 0.00000 0.00278 1.87847 A51 1.88469 0.00078 0.00408 0.00000 0.00409 1.88878 A52 1.87591 0.00011 0.00036 0.00000 0.00036 1.87627 A53 2.09774 0.00047 0.00502 0.00000 0.00511 2.10285 A54 2.10654 0.00023 -0.00317 0.00000 -0.00308 2.10347 A55 2.07673 -0.00065 -0.00052 0.00000 -0.00046 2.07628 A56 2.10521 0.00043 0.00070 0.00000 0.00069 2.10590 A57 2.09247 -0.00060 -0.00404 0.00000 -0.00403 2.08844 A58 2.08540 0.00017 0.00341 0.00000 0.00342 2.08882 A59 2.09643 -0.00046 -0.00196 0.00000 -0.00196 2.09447 A60 2.08953 0.00030 0.00100 0.00000 0.00100 2.09053 A61 2.09716 0.00016 0.00098 0.00000 0.00098 2.09813 A62 2.08700 0.00030 0.00148 0.00000 0.00150 2.08850 A63 2.09798 -0.00015 -0.00074 0.00000 -0.00075 2.09723 A64 2.09820 -0.00015 -0.00077 0.00000 -0.00078 2.09742 A65 2.09954 0.00000 -0.00075 0.00000 -0.00075 2.09879 A66 2.09411 0.00013 0.00103 0.00000 0.00103 2.09514 A67 2.08952 -0.00013 -0.00027 0.00000 -0.00027 2.08925 A68 2.10144 0.00039 0.00092 0.00000 0.00090 2.10234 A69 2.07706 0.00071 0.00456 0.00000 0.00457 2.08163 A70 2.10461 -0.00111 -0.00552 0.00000 -0.00552 2.09909 D1 -1.40350 -0.00175 -0.00917 0.00000 -0.00921 -1.41270 D2 1.71582 -0.00214 -0.03271 0.00000 -0.03279 1.68303 D3 2.77138 0.00072 0.00549 0.00000 0.00557 2.77695 D4 -0.39249 0.00033 -0.01805 0.00000 -0.01802 -0.41051 D5 0.66017 0.00157 0.00996 0.00000 0.00999 0.67017 D6 -2.50370 0.00118 -0.01358 0.00000 -0.01360 -2.51729 D7 3.10819 -0.00023 -0.01318 0.00000 -0.01317 3.09502 D8 -0.06016 0.00056 0.01481 0.00000 0.01502 -0.04514 D9 -0.01186 0.00023 0.01057 0.00000 0.01043 -0.00143 D10 3.10298 0.00102 0.03856 0.00000 0.03862 -3.14159 D11 -3.09143 -0.00060 -0.00437 0.00000 -0.00440 -3.09584 D12 0.04342 0.00019 0.00821 0.00000 0.00839 0.05181 D13 0.02802 -0.00098 -0.02768 0.00000 -0.02778 0.00024 D14 -3.12031 -0.00019 -0.01509 0.00000 -0.01499 -3.13530 D15 -0.02222 0.00090 0.02815 0.00000 0.02845 0.00623 D16 3.10448 0.00160 0.05792 0.00000 0.05822 -3.12048 D17 -3.13728 0.00012 0.00036 0.00000 0.00049 -3.13679 D18 -0.01058 0.00082 0.03013 0.00000 0.03026 0.01968 D19 0.03955 -0.00120 -0.04936 0.00000 -0.04929 -0.00974 D20 3.07400 0.00265 0.04191 0.00000 0.04307 3.11706 D21 -3.08633 -0.00203 -0.07998 0.00000 -0.08032 3.11654 D22 -0.05188 0.00182 0.01128 0.00000 0.01204 -0.03984 D23 -0.02367 0.00047 0.03266 0.00000 0.03232 0.00865 D24 3.10761 0.00036 0.03085 0.00000 0.03034 3.13795 D25 -3.07638 -0.00045 -0.04481 0.00000 -0.04346 -3.11985 D26 0.05490 -0.00057 -0.04661 0.00000 -0.04545 0.00945 D27 0.06150 -0.00178 -0.07672 0.00000 -0.07704 -0.01554 D28 3.10154 0.00150 0.01006 0.00000 0.01037 3.11191 D29 -0.01019 0.00055 0.00607 0.00000 0.00630 -0.00389 D30 3.13811 -0.00024 -0.00651 0.00000 -0.00646 3.13165 D31 -3.14124 0.00067 0.00796 0.00000 0.00837 -3.13287 D32 0.00705 -0.00012 -0.00462 0.00000 -0.00438 0.00267 D33 -2.90885 0.00167 -0.05147 0.00000 -0.05127 -2.96012 D34 -0.86753 -0.00009 -0.08953 0.00000 -0.08973 -0.95727 D35 1.24771 -0.00121 -0.08311 0.00000 -0.08310 1.16461 D36 3.07348 -0.00264 -0.04833 0.00000 -0.04841 3.02507 D37 -1.06459 -0.00266 -0.04242 0.00000 -0.04249 -1.10708 D38 0.94358 -0.00188 -0.03374 0.00000 -0.03382 0.90976 D39 0.99090 0.00193 0.00920 0.00000 0.00926 1.00016 D40 3.13601 0.00191 0.01511 0.00000 0.01518 -3.13199 D41 -1.13900 0.00269 0.02379 0.00000 0.02385 -1.11515 D42 -1.10012 -0.00031 -0.02527 0.00000 -0.02526 -1.12538 D43 1.04499 -0.00033 -0.01935 0.00000 -0.01934 1.02565 D44 3.05316 0.00045 -0.01067 0.00000 -0.01066 3.04250 D45 -2.55752 0.00158 0.04627 0.00000 0.04619 -2.51132 D46 0.65553 0.00077 0.01214 0.00000 0.01207 0.66760 D47 1.67918 0.00209 0.03810 0.00000 0.03809 1.71727 D48 -1.39096 0.00128 0.00397 0.00000 0.00397 -1.38699 D49 -0.40938 -0.00115 0.01906 0.00000 0.01914 -0.39023 D50 2.80367 -0.00197 -0.01507 0.00000 -0.01498 2.78869 D51 -3.03817 -0.00048 -0.00791 0.00000 -0.00789 -3.04606 D52 -0.98519 0.00017 -0.00266 0.00000 -0.00266 -0.98785 D53 1.04259 0.00077 0.00541 0.00000 0.00541 1.04800 D54 1.12205 -0.00078 -0.02101 0.00000 -0.02100 1.10105 D55 -3.10816 -0.00014 -0.01576 0.00000 -0.01577 -3.12392 D56 -1.08037 0.00047 -0.00769 0.00000 -0.00770 -1.08807 D57 -0.92181 -0.00055 -0.01840 0.00000 -0.01840 -0.94021 D58 1.13117 0.00009 -0.01316 0.00000 -0.01317 1.11800 D59 -3.12423 0.00070 -0.00508 0.00000 -0.00510 -3.12933 D60 3.12875 -0.00006 0.00909 0.00000 0.00911 3.13786 D61 -1.03448 -0.00017 0.00658 0.00000 0.00659 -1.02789 D62 1.04474 0.00048 0.01277 0.00000 0.01277 1.05751 D63 -3.11849 0.00037 0.01025 0.00000 0.01026 -3.10823 D64 -0.98852 -0.00012 0.00725 0.00000 0.00723 -0.98129 D65 1.13144 -0.00023 0.00473 0.00000 0.00471 1.13615 D66 3.05128 -0.00015 0.00546 0.00000 0.00546 3.05674 D67 -1.18301 0.00030 0.01037 0.00000 0.01037 -1.17264 D68 0.92520 0.00026 0.00793 0.00000 0.00793 0.93313 D69 0.93428 -0.00014 0.00680 0.00000 0.00680 0.94109 D70 2.98318 0.00031 0.01171 0.00000 0.01171 2.99489 D71 -1.19180 0.00027 0.00927 0.00000 0.00928 -1.18252 D72 -3.07286 -0.00058 -0.01755 0.00000 -0.01751 -3.09037 D73 0.08431 -0.00077 -0.02467 0.00000 -0.02465 0.05966 D74 -0.00151 0.00026 0.01597 0.00000 0.01597 0.01446 D75 -3.12753 0.00006 0.00885 0.00000 0.00884 -3.11869 D76 3.07695 0.00063 0.01940 0.00000 0.01944 3.09639 D77 -0.07848 0.00058 0.01617 0.00000 0.01621 -0.06228 D78 0.00597 -0.00022 -0.01439 0.00000 -0.01440 -0.00843 D79 3.13372 -0.00026 -0.01762 0.00000 -0.01763 3.11609 D80 -0.00282 -0.00009 -0.00601 0.00000 -0.00601 -0.00883 D81 -3.13182 -0.00019 -0.00805 0.00000 -0.00805 -3.13987 D82 3.12326 0.00010 0.00106 0.00000 0.00107 3.12432 D83 -0.00574 -0.00001 -0.00098 0.00000 -0.00098 -0.00672 D84 0.00270 -0.00011 -0.00570 0.00000 -0.00570 -0.00300 D85 -3.13528 -0.00002 -0.00021 0.00000 -0.00022 -3.13550 D86 3.13165 0.00000 -0.00365 0.00000 -0.00365 3.12800 D87 -0.00633 0.00009 0.00183 0.00000 0.00184 -0.00450 D88 0.00175 0.00014 0.00725 0.00000 0.00724 0.00899 D89 -3.13405 0.00006 0.00511 0.00000 0.00511 -3.12894 D90 3.13973 0.00005 0.00177 0.00000 0.00176 3.14149 D91 0.00393 -0.00003 -0.00037 0.00000 -0.00037 0.00356 D92 -0.00613 0.00002 0.00290 0.00000 0.00291 -0.00323 D93 -3.13366 0.00005 0.00607 0.00000 0.00609 -3.12757 D94 3.12968 0.00010 0.00504 0.00000 0.00503 3.13471 D95 0.00215 0.00013 0.00821 0.00000 0.00822 0.01037 Item Value Threshold Converged? Maximum Force 0.027964 0.000450 NO RMS Force 0.003477 0.000300 NO Maximum Displacement 0.671720 0.001800 NO RMS Displacement 0.167179 0.001200 NO Predicted change in Energy=-4.176124D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.384358 -0.519005 -0.049836 2 6 0 -0.218592 -0.381598 1.433794 3 6 0 0.226902 0.823836 1.976463 4 6 0 0.336568 0.994561 3.356175 5 6 0 0.001565 -0.062530 4.212337 6 6 0 -0.451449 -1.275629 3.666305 7 6 0 -0.557688 -1.433006 2.292722 8 1 0 -0.899756 -2.377098 1.882813 9 1 0 -0.703563 -2.085758 4.343252 10 8 0 0.082691 -0.054309 5.571635 11 6 0 0.561584 1.093594 6.292041 12 6 0 0.737351 0.581491 7.730130 13 6 0 1.398043 1.581302 8.681487 14 7 0 1.638173 0.960487 9.981866 15 6 0 2.272770 1.862575 10.935965 16 1 0 2.346293 1.369683 11.910652 17 1 0 3.292040 2.087914 10.600046 18 1 0 1.747254 2.826555 11.074499 19 1 0 0.748652 0.643508 10.364936 20 1 0 2.374927 1.882387 8.275765 21 1 0 0.793059 2.504574 8.750740 22 1 0 -0.247867 0.287868 8.117550 23 1 0 1.349431 -0.325523 7.690511 24 1 0 1.555092 1.373929 5.914485 25 6 0 -0.383168 2.278499 6.164424 26 6 0 0.119773 3.582371 6.085099 27 6 0 -0.745004 4.676698 6.029246 28 6 0 -2.125801 4.476208 6.041623 29 6 0 -2.635143 3.177186 6.106419 30 6 0 -1.769968 2.085893 6.169333 31 1 0 -2.165395 1.075461 6.206574 32 1 0 -3.709296 3.013320 6.104520 33 1 0 -2.801229 5.325772 5.992537 34 1 0 -0.339076 5.682613 5.966276 35 1 0 1.195739 3.743890 6.058829 36 1 0 0.667067 1.950974 3.738247 37 1 0 0.492401 1.645507 1.318656 38 9 0 -1.555144 0.012797 -0.482654 39 9 0 -0.374728 -1.812447 -0.444488 40 9 0 0.597287 0.118238 -0.731510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499173 0.000000 3 C 2.506542 1.395001 0.000000 4 C 3.796252 2.428490 1.394553 0.000000 5 C 4.303885 2.805454 2.415689 1.400957 0.000000 6 C 3.792978 2.416116 2.779115 2.422997 1.405341 7 C 2.520520 1.399357 2.410174 2.797089 2.424023 8 H 2.730068 2.155834 3.394717 3.881671 3.405332 9 H 4.675022 3.406508 3.864349 3.397729 2.146578 10 O 5.659949 4.161684 3.703674 2.464315 1.361742 11 C 6.611708 5.136869 4.336934 2.946141 2.444466 12 C 7.937077 6.440901 5.781347 4.411659 3.651166 13 C 9.155558 7.680855 6.848552 5.461679 4.962422 14 N 10.339951 8.849763 8.129996 6.752416 6.083791 15 C 11.550761 10.076430 9.248634 7.871184 7.353338 16 H 12.412771 10.927496 10.172408 8.795385 8.173924 17 H 11.564252 10.121423 9.239002 7.899614 7.500298 18 H 11.810478 10.348912 9.439100 8.057218 7.647451 19 H 10.540523 9.041664 8.406617 7.029636 6.237876 20 H 9.093733 7.659278 6.739121 5.398658 5.091856 21 H 9.379685 7.930392 7.002588 5.620485 5.273859 22 H 8.208281 6.717264 6.182687 4.848884 3.928827 23 H 7.934510 6.450453 5.935608 4.642735 3.739466 24 H 6.551168 5.128783 4.192220 2.858963 2.715542 25 C 6.814914 5.429738 4.475181 3.170612 3.072308 26 C 7.396814 6.120635 4.949937 3.767066 4.099574 27 C 8.005038 6.854316 5.675755 4.676884 5.130185 28 C 8.067878 6.961883 5.949837 5.039520 5.335926 29 C 7.525114 6.351227 5.548523 4.599866 4.586451 30 C 6.883565 5.560630 4.812529 3.679994 3.403510 31 H 6.697543 5.356537 4.866235 3.793566 3.157169 32 H 7.836366 6.747308 6.109694 5.291295 5.178001 33 H 8.747168 7.747659 6.750248 5.962848 6.329183 34 H 8.640354 7.571827 6.312420 5.408045 6.016561 35 H 7.614774 6.356959 5.111856 3.949851 4.395955 36 H 4.642829 3.396437 2.137304 1.081635 2.172982 37 H 2.706768 2.151261 1.085515 2.144644 3.395835 38 F 1.356792 2.369534 3.143363 4.390791 4.946914 39 F 1.352343 2.366358 3.629455 4.778103 4.988970 40 F 1.354396 2.367286 2.822795 4.188685 4.982889 6 7 8 9 10 6 C 0.000000 7 C 1.386645 0.000000 8 H 2.143608 1.084594 0.000000 9 H 1.085416 2.156858 2.485383 0.000000 10 O 2.325342 3.614161 4.468553 2.500782 0.000000 11 C 3.678851 4.861175 5.798492 3.937849 1.437360 12 C 4.623507 5.941441 6.754590 4.545480 2.343484 13 C 6.060918 7.329887 8.195778 6.056762 3.751873 14 N 7.018052 8.347068 9.120045 6.823292 4.785339 15 C 8.373628 9.673572 10.488055 8.240859 6.103025 16 H 9.099137 10.430376 11.186275 8.860431 6.880027 17 H 8.567608 9.809634 10.653527 8.516564 6.338293 18 H 8.748917 10.028770 10.889066 8.686024 6.430525 19 H 7.070713 8.436769 9.153563 6.768936 4.889395 20 H 6.261677 7.442369 8.350844 6.378710 4.039487 21 H 6.456796 7.683427 8.594461 6.537353 4.142368 22 H 4.722240 6.081613 6.811678 4.481862 2.589988 23 H 4.510001 5.830930 6.557222 4.303180 2.483510 24 H 4.012566 5.045779 6.029167 4.420377 2.079753 25 C 4.344777 5.366172 6.346151 4.739837 2.451614 26 C 5.456833 6.324166 7.363010 5.986618 3.672936 27 C 6.410918 7.164159 8.183697 6.969584 4.824615 28 C 6.444317 7.171614 8.109666 6.925794 5.062006 29 C 5.527227 6.333560 7.190305 5.876933 4.256192 30 C 4.393572 5.374047 6.248984 4.677014 2.893104 31 H 3.862409 4.918878 5.675994 3.949965 2.594883 32 H 5.912152 6.650733 7.400874 6.175523 4.906473 33 H 7.383178 8.025159 8.935302 7.877253 6.118776 34 H 7.329368 8.010919 9.052512 7.944472 5.765925 35 H 5.799395 6.637644 7.700435 6.366738 3.987800 36 H 3.415731 3.878258 4.962839 4.305794 2.779202 37 H 3.864627 3.395399 4.293916 4.949833 4.598376 38 F 4.482415 3.284506 3.425867 5.330900 6.272275 39 F 4.146405 2.769434 2.451696 4.806795 6.284427 40 F 4.731120 3.589750 3.911844 5.683575 6.326470 11 12 13 14 15 11 C 0.000000 12 C 1.536634 0.000000 13 C 2.578173 1.530103 0.000000 14 N 3.845981 2.454676 1.460843 0.000000 15 C 5.008545 3.778368 2.434529 1.458348 0.000000 16 H 5.901712 4.548264 3.372161 2.095015 1.094698 17 H 5.196439 4.127005 2.743128 2.094878 1.096600 18 H 5.223110 4.152713 2.720131 2.165168 1.106624 19 H 4.101956 2.635560 2.033511 1.019051 2.033503 20 H 2.800994 2.161412 1.099802 2.074485 2.662234 21 H 2.844230 2.177843 1.105999 2.148045 2.716048 22 H 2.153344 1.098619 2.167952 2.735916 4.095946 23 H 2.142502 1.094936 2.149506 2.643388 4.021603 24 H 1.099179 2.143181 2.779202 4.089184 5.095988 25 C 1.520803 2.566483 3.161392 4.516176 5.476733 26 C 2.536145 3.477472 3.518448 4.936052 5.578889 27 C 3.822939 4.675586 4.605269 5.925619 6.411095 28 C 4.327450 5.120304 5.269424 6.484852 7.080472 29 C 3.820324 4.554974 5.044245 6.180136 7.010016 30 C 2.536898 3.314508 4.074534 5.236161 6.254149 31 H 2.728379 3.315293 4.367970 5.360335 6.533299 32 H 4.686249 5.322506 5.897147 6.916890 7.775100 33 H 5.413829 6.168386 6.235815 7.394508 7.885219 34 H 4.687900 5.503755 5.216388 6.506378 6.790599 35 H 2.735070 3.606124 3.405296 4.830455 5.337208 36 H 2.695939 4.220847 5.010649 6.395850 7.375177 37 H 5.004393 6.503778 7.418597 8.765458 9.783121 38 F 7.179495 8.545687 9.755153 10.981875 12.184394 39 F 7.396118 8.590229 9.896649 10.974962 12.248662 40 F 7.091041 8.475469 9.559617 10.796724 11.915533 16 17 18 19 20 16 H 0.000000 17 H 1.768610 0.000000 18 H 1.783389 1.776811 0.000000 19 H 2.338595 2.934349 2.503274 0.000000 20 H 3.670979 2.507114 3.019659 2.923050 0.000000 21 H 3.699400 3.136630 2.532591 2.463974 1.764943 22 H 4.720976 4.683364 4.378240 2.484003 3.073527 23 H 4.655861 4.250153 4.641684 2.907318 2.503803 24 H 6.048143 5.047895 5.364028 4.581525 2.550745 25 C 6.426122 5.763525 5.380326 4.647420 3.495963 26 C 6.617435 5.716767 5.302270 5.229666 3.574169 27 C 7.421819 6.625084 5.923593 6.107031 4.752787 28 C 8.005974 7.472360 6.561383 6.453146 5.654719 29 C 7.859446 7.517359 6.634016 6.000380 5.611004 30 C 7.100656 6.727195 6.081126 5.101667 4.653883 31 H 7.278627 7.078931 6.486282 5.096100 5.054425 32 H 8.548852 8.371669 7.383056 6.606092 6.558283 33 H 8.784743 8.297035 7.263686 7.324147 6.622886 34 H 7.819730 6.897731 6.213195 6.776720 5.209728 35 H 6.419070 5.268717 5.128608 5.324923 3.125777 36 H 8.363367 7.348029 7.466863 6.754933 4.848769 37 H 10.756550 9.704530 9.906866 9.105209 7.211198 38 F 13.063552 12.273042 12.344669 11.107452 9.780119 39 F 13.045282 12.273538 12.598023 11.141693 9.861805 40 F 12.823783 11.812937 12.167138 11.109902 9.348969 21 22 23 24 25 21 H 0.000000 22 H 2.529475 0.000000 23 H 3.072960 1.763511 0.000000 24 H 3.146966 3.046914 2.466719 0.000000 25 C 2.850202 2.792064 3.480197 2.153501 0.000000 26 C 2.953066 3.888414 4.400118 2.639406 1.399758 27 C 3.806610 4.885692 5.671743 4.026399 2.429106 28 C 4.443691 5.037688 6.152453 4.815523 2.807449 29 C 4.381484 4.253456 5.536709 4.565812 2.425365 30 C 3.661703 3.056998 4.226057 3.409965 1.400120 31 H 4.155430 2.819406 4.064336 3.743851 2.150677 32 H 5.247142 4.843745 6.265298 5.517019 3.406857 33 H 5.337204 6.034552 7.214445 5.882234 3.893897 34 H 4.374345 5.808577 6.474700 4.706942 3.410161 35 H 2.990725 4.273923 4.387041 2.401392 2.156727 36 H 5.044545 4.772978 4.611773 2.420244 2.663945 37 H 7.487607 6.972527 6.724581 4.724903 4.964752 38 F 9.847770 8.703341 8.680533 7.242212 7.119732 39 F 10.225097 8.816797 8.447596 7.369785 7.772620 40 F 9.779877 8.890946 8.467177 6.831061 7.292594 26 27 28 29 30 26 C 0.000000 27 C 1.395890 0.000000 28 C 2.417320 1.395331 0.000000 29 C 2.784634 2.413943 1.396813 0.000000 30 C 2.411983 2.789704 2.420028 1.394061 0.000000 31 H 3.394311 3.875289 3.404975 2.155909 1.085689 32 H 3.871171 3.399930 2.156723 1.086582 2.150654 33 H 3.402979 2.156550 1.086449 2.158002 3.404640 34 H 2.153062 1.086558 2.157192 3.401283 3.876220 35 H 1.088340 2.153483 3.401355 3.872864 3.399498 36 H 2.910103 3.830430 4.413894 4.244577 3.444927 37 H 5.158418 5.736632 6.097071 5.920325 5.370412 38 F 7.660456 8.050661 7.925521 7.388887 6.970854 39 F 8.484344 9.173621 9.202340 8.539338 7.802972 40 F 7.661227 8.263724 8.501908 8.158618 7.556269 31 32 33 34 35 31 H 0.000000 32 H 2.479787 0.000000 33 H 4.302934 2.486877 0.000000 34 H 4.961757 4.301467 2.488016 0.000000 35 H 4.294132 4.959354 4.299128 2.474444 0.000000 36 H 3.857720 5.087277 5.338554 4.461117 2.979790 37 H 5.592904 6.513806 6.799817 6.212081 5.231361 38 F 6.800546 7.552111 8.468089 8.672620 8.017445 39 F 7.468810 8.791864 9.913493 9.862813 8.696687 40 F 7.528991 8.582510 9.158664 8.757818 7.720894 36 37 38 39 40 36 H 0.000000 37 H 2.445043 0.000000 38 F 5.148860 3.178506 0.000000 39 F 5.722232 3.977189 2.174018 0.000000 40 F 4.831409 2.558658 2.169333 2.180536 0.000000 Stoichiometry C17H18F3NO Framework group C1[X(C17H18F3NO)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.899163 -0.184687 0.269737 2 6 0 3.436572 -0.451341 0.076753 3 6 0 2.498728 0.188765 0.887147 4 6 0 1.130934 -0.000025 0.691499 5 6 0 0.689722 -0.851420 -0.329844 6 6 0 1.634032 -1.493082 -1.149314 7 6 0 2.991514 -1.296413 -0.945977 8 1 0 3.710926 -1.804387 -1.579029 9 1 0 1.275692 -2.152129 -1.933773 10 8 0 -0.605330 -1.153825 -0.622647 11 6 0 -1.697346 -0.613545 0.139981 12 6 0 -2.918671 -1.408370 -0.347731 13 6 0 -4.205739 -1.132606 0.432416 14 7 0 -5.271767 -2.024312 -0.017591 15 6 0 -6.528145 -1.814976 0.692671 16 1 0 -7.305437 -2.448391 0.253393 17 1 0 -6.407505 -2.115633 1.740326 18 1 0 -6.889500 -0.769034 0.686093 19 1 0 -5.424909 -1.877967 -1.014383 20 1 0 -4.037232 -1.334738 1.500269 21 1 0 -4.479319 -0.063529 0.358512 22 1 0 -3.071166 -1.192054 -1.413993 23 1 0 -2.678929 -2.473756 -0.267973 24 1 0 -1.551109 -0.847141 1.204050 25 6 0 -1.823221 0.891679 -0.036929 26 6 0 -2.211657 1.702725 1.035753 27 6 0 -2.387378 3.076593 0.862203 28 6 0 -2.165348 3.656058 -0.387546 29 6 0 -1.763898 2.855277 -1.459307 30 6 0 -1.595819 1.482299 -1.285845 31 1 0 -1.271234 0.861577 -2.115345 32 1 0 -1.577872 3.301839 -2.432260 33 1 0 -2.295856 4.725957 -0.524133 34 1 0 -2.687611 3.692967 1.705145 35 1 0 -2.370611 1.258760 2.016626 36 1 0 0.435442 0.529718 1.328364 37 1 0 2.833795 0.846293 1.683218 38 9 0 5.290051 0.967627 -0.330483 39 9 0 5.667671 -1.171608 -0.244281 40 9 0 5.224143 -0.060370 1.578676 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5008987 0.1160619 0.1025899 Standard basis: 6-31G(d) (6D, 7F) There are 366 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 688 primitive gaussians, 366 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1750.5641826454 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 4.04D-04 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/379055/Gau-16304.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 -0.010664 -0.001071 -0.008648 Ang= -1.58 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999709 0.018712 0.001686 0.015119 Ang= 2.76 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1088.14136561 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000164075 0.000192140 -0.000350557 2 6 0.000747335 0.000405228 0.000417722 3 6 -0.000474841 0.000058098 -0.000276297 4 6 0.001051822 0.000467624 -0.000096407 5 6 -0.000122270 -0.003013581 -0.001741107 6 6 0.000490734 0.000205537 -0.000102842 7 6 -0.000766549 -0.000361538 -0.000240745 8 1 -0.000069733 -0.000197656 -0.000123294 9 1 0.000167499 0.000212433 0.000096137 10 8 -0.000463991 0.000263172 0.000652843 11 6 0.000150617 0.000812765 -0.000431172 12 6 -0.001065606 0.000460068 0.000756690 13 6 0.000323537 -0.000165369 -0.000126668 14 7 -0.000001812 -0.000189755 0.000065182 15 6 -0.000013130 0.000164931 -0.000005985 16 1 0.000056892 -0.000126483 0.000048441 17 1 0.000083361 0.000123311 -0.000071382 18 1 -0.000095685 -0.000055753 0.000010395 19 1 -0.000163085 0.000174353 -0.000129306 20 1 0.000045313 0.000106889 -0.000016676 21 1 -0.000135729 -0.000011932 -0.000016360 22 1 -0.000128618 0.000236103 -0.000098702 23 1 0.000164087 -0.000112387 0.000015106 24 1 -0.000192126 0.000233585 -0.002951455 25 6 0.000642762 -0.000155712 0.002314002 26 6 0.000177410 0.000043539 -0.000090799 27 6 -0.000114369 0.000072095 -0.000235590 28 6 -0.000009668 0.000031905 -0.000119020 29 6 -0.000192258 0.000278418 -0.000080053 30 6 0.000023427 0.000041766 0.000508625 31 1 -0.000346771 -0.000184452 0.000334655 32 1 -0.000147390 0.000008821 0.000018474 33 1 -0.000070369 0.000064676 -0.000032047 34 1 -0.000000298 0.000147072 0.000062561 35 1 0.000000355 -0.000006414 0.000412153 36 1 0.000566971 0.000065292 0.001567211 37 1 0.000133182 0.000000941 -0.000077971 38 9 0.000014624 -0.000325786 -0.000095348 39 9 -0.000138111 -0.000195957 -0.000147443 40 9 0.000036558 0.000232014 0.000377027 ------------------------------------------------------------------- Cartesian Forces: Max 0.003013581 RMS 0.000569111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004362915 RMS 0.000750059 Search for a local minimum. Step number 13 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 12 11 13 ITU= 0 -1 -1 0 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00223 0.00247 0.00412 0.00589 0.00879 Eigenvalues --- 0.00975 0.01054 0.01866 0.01895 0.02566 Eigenvalues --- 0.02720 0.02760 0.02807 0.02816 0.02818 Eigenvalues --- 0.02821 0.02828 0.02835 0.02841 0.02843 Eigenvalues --- 0.02847 0.02849 0.02852 0.02854 0.02857 Eigenvalues --- 0.02994 0.03276 0.03502 0.04505 0.04785 Eigenvalues --- 0.04912 0.05505 0.05703 0.07079 0.07703 Eigenvalues --- 0.08093 0.08590 0.09156 0.10762 0.11134 Eigenvalues --- 0.11369 0.12421 0.12819 0.15725 0.15947 Eigenvalues --- 0.15991 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16005 0.16014 0.16072 0.16180 Eigenvalues --- 0.18160 0.21420 0.21917 0.21957 0.22001 Eigenvalues --- 0.22021 0.22136 0.22934 0.23406 0.23489 Eigenvalues --- 0.23592 0.24487 0.24956 0.25015 0.25224 Eigenvalues --- 0.25397 0.27815 0.28284 0.29933 0.30764 Eigenvalues --- 0.31805 0.31890 0.31948 0.32013 0.32039 Eigenvalues --- 0.32058 0.32210 0.32352 0.32863 0.33005 Eigenvalues --- 0.33074 0.33185 0.33201 0.33256 0.33294 Eigenvalues --- 0.33304 0.33371 0.34881 0.38154 0.38554 Eigenvalues --- 0.40541 0.44328 0.45321 0.47190 0.47910 Eigenvalues --- 0.48776 0.50207 0.50371 0.50392 0.50473 Eigenvalues --- 0.55537 0.55909 0.56022 0.56127 0.56565 Eigenvalues --- 0.56689 0.56808 0.59347 0.63029 RFO step: Lambda=-9.38468811D-04 EMin= 2.22838631D-03 Quartic linear search produced a step of -0.02038. Iteration 1 RMS(Cart)= 0.08507645 RMS(Int)= 0.00187123 Iteration 2 RMS(Cart)= 0.00409560 RMS(Int)= 0.00000949 Iteration 3 RMS(Cart)= 0.00000805 RMS(Int)= 0.00000905 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83303 0.00025 0.00006 0.00107 0.00113 2.83416 R2 2.56396 -0.00011 0.00006 -0.00056 -0.00049 2.56347 R3 2.55556 0.00023 0.00006 0.00045 0.00050 2.55606 R4 2.55944 -0.00005 0.00008 -0.00070 -0.00062 2.55882 R5 2.63617 0.00021 0.00003 0.00043 0.00046 2.63663 R6 2.64440 0.00076 0.00004 0.00098 0.00102 2.64542 R7 2.63532 0.00005 0.00011 -0.00005 0.00006 2.63538 R8 2.05133 0.00008 0.00004 0.00003 0.00008 2.05140 R9 2.64743 -0.00047 -0.00012 -0.00010 -0.00022 2.64721 R10 2.04399 0.00078 0.00006 0.00176 0.00183 2.04582 R11 2.65571 -0.00039 0.00012 -0.00148 -0.00136 2.65435 R12 2.57332 0.00071 -0.00014 0.00362 0.00348 2.57680 R13 2.62038 0.00053 0.00002 0.00138 0.00141 2.62179 R14 2.05114 -0.00014 0.00003 -0.00044 -0.00041 2.05073 R15 2.04959 0.00024 0.00006 0.00051 0.00057 2.05016 R16 2.71622 0.00133 -0.00012 0.00430 0.00418 2.72040 R17 2.90382 0.00009 -0.00009 -0.00062 -0.00071 2.90311 R18 2.07715 0.00090 0.00022 0.00113 0.00135 2.07850 R19 2.87390 0.00003 0.00005 -0.00114 -0.00109 2.87282 R20 2.89148 -0.00009 -0.00010 -0.00044 -0.00054 2.89094 R21 2.07609 0.00002 0.00000 0.00005 0.00005 2.07614 R22 2.06913 0.00018 0.00003 0.00039 0.00042 2.06955 R23 2.76059 -0.00014 -0.00001 -0.00020 -0.00020 2.76039 R24 2.07832 0.00008 0.00006 0.00006 0.00012 2.07845 R25 2.09003 0.00006 0.00002 0.00025 0.00027 2.09031 R26 2.75588 0.00007 0.00004 0.00028 0.00032 2.75619 R27 1.92573 0.00004 0.00004 0.00006 0.00009 1.92582 R28 2.06868 0.00010 0.00003 0.00021 0.00024 2.06892 R29 2.07227 0.00012 0.00006 0.00018 0.00024 2.07251 R30 2.09122 0.00000 0.00000 -0.00002 -0.00001 2.09120 R31 2.64516 0.00029 0.00006 0.00025 0.00031 2.64547 R32 2.64584 0.00066 0.00004 0.00144 0.00149 2.64733 R33 2.63785 0.00033 0.00005 0.00068 0.00073 2.63858 R34 2.05666 -0.00001 0.00003 -0.00012 -0.00008 2.05658 R35 2.63679 0.00004 0.00004 -0.00005 0.00000 2.63679 R36 2.05330 0.00013 0.00004 0.00023 0.00026 2.05356 R37 2.63959 0.00003 0.00006 0.00038 0.00045 2.64004 R38 2.05309 0.00010 0.00004 0.00018 0.00022 2.05331 R39 2.63439 0.00049 0.00001 0.00053 0.00054 2.63493 R40 2.05334 0.00014 0.00004 0.00028 0.00032 2.05366 R41 2.05166 0.00031 0.00005 0.00080 0.00085 2.05250 A1 1.95539 0.00037 -0.00020 0.00108 0.00088 1.95627 A2 1.95592 0.00024 -0.00018 0.00049 0.00031 1.95624 A3 1.95500 -0.00077 0.00014 -0.00176 -0.00163 1.95338 A4 1.86287 -0.00034 0.00009 -0.00145 -0.00136 1.86151 A5 1.85506 0.00019 0.00019 0.00081 0.00100 1.85606 A6 1.87336 0.00032 -0.00001 0.00085 0.00084 1.87420 A7 2.09380 -0.00039 0.00012 -0.00028 -0.00016 2.09364 A8 2.10805 -0.00003 -0.00022 -0.00234 -0.00255 2.10550 A9 2.08043 0.00043 0.00009 0.00259 0.00268 2.08311 A10 2.11270 -0.00033 -0.00004 -0.00241 -0.00245 2.11025 A11 2.09031 0.00013 -0.00001 0.00017 0.00016 2.09047 A12 2.08018 0.00020 0.00004 0.00224 0.00228 2.08246 A13 2.08684 -0.00019 -0.00009 -0.00015 -0.00024 2.08660 A14 2.07345 0.00152 0.00028 0.00791 0.00819 2.08164 A15 2.12279 -0.00133 -0.00019 -0.00775 -0.00794 2.11485 A16 2.08399 0.00097 0.00018 0.00298 0.00316 2.08716 A17 2.20338 -0.00436 -0.00064 -0.01617 -0.01680 2.18657 A18 1.99573 0.00339 0.00045 0.01312 0.01357 2.00930 A19 2.10313 -0.00045 -0.00012 -0.00203 -0.00215 2.10098 A20 2.06784 -0.00002 0.00003 -0.00016 -0.00013 2.06771 A21 2.11215 0.00047 0.00009 0.00220 0.00230 2.11445 A22 2.09923 -0.00041 -0.00003 -0.00095 -0.00098 2.09825 A23 2.09262 0.00017 -0.00003 -0.00001 -0.00004 2.09258 A24 2.09132 0.00024 0.00005 0.00095 0.00100 2.09232 A25 2.12348 -0.00370 -0.00073 -0.01429 -0.01502 2.10846 A26 1.81421 0.00072 -0.00018 0.00504 0.00488 1.81909 A27 1.90993 -0.00197 -0.00042 -0.01233 -0.01276 1.89716 A28 1.95325 0.00254 0.00016 0.00631 0.00648 1.95973 A29 1.87871 0.00220 -0.00011 0.01138 0.01128 1.88999 A30 1.99242 -0.00379 0.00029 -0.00865 -0.00835 1.98407 A31 1.91130 0.00029 0.00020 -0.00174 -0.00152 1.90978 A32 1.99711 -0.00041 -0.00005 -0.00235 -0.00240 1.99471 A33 1.89285 -0.00002 0.00014 -0.00076 -0.00063 1.89222 A34 1.88194 0.00020 -0.00001 0.00183 0.00182 1.88376 A35 1.92048 0.00013 0.00000 -0.00095 -0.00096 1.91952 A36 1.89906 0.00009 -0.00009 0.00125 0.00116 1.90022 A37 1.86782 0.00003 0.00002 0.00127 0.00130 1.86911 A38 1.92490 0.00006 -0.00006 0.00034 0.00028 1.92518 A39 1.91033 0.00010 -0.00006 0.00087 0.00082 1.91115 A40 1.92646 -0.00016 0.00009 -0.00141 -0.00132 1.92514 A41 1.87415 0.00001 0.00010 0.00074 0.00084 1.87498 A42 1.97027 -0.00002 -0.00013 -0.00055 -0.00068 1.96959 A43 1.85504 0.00001 0.00005 0.00012 0.00018 1.85522 A44 1.97254 -0.00008 -0.00006 -0.00065 -0.00072 1.97182 A45 1.90003 -0.00007 0.00002 -0.00178 -0.00176 1.89827 A46 1.90320 0.00003 0.00000 -0.00078 -0.00078 1.90241 A47 1.91052 -0.00007 -0.00002 -0.00019 -0.00021 1.91031 A48 1.90833 0.00008 0.00005 0.00010 0.00015 1.90848 A49 1.99774 -0.00011 -0.00010 -0.00062 -0.00071 1.99703 A50 1.87847 0.00002 0.00003 0.00029 0.00032 1.87879 A51 1.88878 0.00007 0.00004 0.00050 0.00054 1.88932 A52 1.87627 0.00001 0.00000 -0.00003 -0.00002 1.87624 A53 2.10285 -0.00023 0.00005 -0.00045 -0.00039 2.10246 A54 2.10347 0.00052 -0.00004 0.00127 0.00123 2.10470 A55 2.07628 -0.00029 -0.00001 -0.00075 -0.00076 2.07551 A56 2.10590 0.00014 0.00001 0.00056 0.00057 2.10647 A57 2.08844 -0.00010 -0.00004 -0.00056 -0.00061 2.08783 A58 2.08882 -0.00004 0.00004 0.00002 0.00005 2.08887 A59 2.09447 0.00008 -0.00002 0.00000 -0.00002 2.09445 A60 2.09053 0.00002 0.00001 0.00029 0.00030 2.09083 A61 2.09813 -0.00009 0.00001 -0.00028 -0.00027 2.09787 A62 2.08850 0.00000 0.00002 0.00000 0.00001 2.08851 A63 2.09723 0.00001 -0.00001 0.00013 0.00012 2.09735 A64 2.09742 -0.00002 -0.00001 -0.00011 -0.00012 2.09730 A65 2.09879 0.00006 -0.00001 0.00007 0.00006 2.09885 A66 2.09514 -0.00006 0.00001 -0.00030 -0.00029 2.09485 A67 2.08925 0.00000 0.00000 0.00023 0.00022 2.08948 A68 2.10234 0.00001 0.00001 0.00019 0.00019 2.10253 A69 2.08163 0.00025 0.00005 0.00147 0.00152 2.08314 A70 2.09909 -0.00026 -0.00006 -0.00165 -0.00171 2.09738 D1 -1.41270 -0.00014 -0.00010 -0.02532 -0.02542 -1.43812 D2 1.68303 -0.00009 -0.00034 -0.02609 -0.02644 1.65659 D3 2.77695 -0.00013 0.00006 -0.02456 -0.02450 2.75245 D4 -0.41051 -0.00008 -0.00019 -0.02533 -0.02552 -0.43603 D5 0.67017 -0.00017 0.00010 -0.02476 -0.02465 0.64551 D6 -2.51729 -0.00012 -0.00014 -0.02553 -0.02567 -2.54296 D7 3.09502 0.00010 -0.00014 0.00236 0.00221 3.09723 D8 -0.04514 -0.00011 0.00015 -0.00280 -0.00264 -0.04778 D9 -0.00143 0.00006 0.00011 0.00324 0.00335 0.00192 D10 -3.14159 -0.00015 0.00041 -0.00191 -0.00150 3.14010 D11 -3.09584 -0.00011 -0.00005 -0.00241 -0.00246 -3.09829 D12 0.05181 0.00002 0.00008 0.00054 0.00062 0.05243 D13 0.00024 -0.00008 -0.00029 -0.00324 -0.00354 -0.00330 D14 -3.13530 0.00005 -0.00016 -0.00030 -0.00046 -3.13576 D15 0.00623 -0.00018 0.00029 -0.00383 -0.00352 0.00271 D16 -3.12048 -0.00027 0.00061 -0.00482 -0.00420 -3.12468 D17 -3.13679 0.00003 0.00000 0.00130 0.00131 -3.13548 D18 0.01968 -0.00006 0.00032 0.00030 0.00063 0.02031 D19 -0.00974 0.00029 -0.00052 0.00432 0.00380 -0.00593 D20 3.11706 -0.00003 0.00042 -0.00175 -0.00128 3.11579 D21 3.11654 0.00041 -0.00084 0.00548 0.00464 3.12118 D22 -0.03984 0.00009 0.00010 -0.00058 -0.00044 -0.04029 D23 0.00865 -0.00032 0.00035 -0.00440 -0.00406 0.00459 D24 3.13795 -0.00021 0.00034 -0.00248 -0.00216 3.13578 D25 -3.11985 0.00003 -0.00050 0.00120 0.00076 -3.11908 D26 0.00945 0.00014 -0.00052 0.00313 0.00266 0.01211 D27 -0.01554 0.00139 -0.00080 0.07107 0.07026 0.05472 D28 3.11191 0.00106 0.00010 0.06521 0.06532 -3.10596 D29 -0.00389 0.00021 0.00006 0.00388 0.00394 0.00005 D30 3.13165 0.00008 -0.00007 0.00094 0.00086 3.13251 D31 -3.13287 0.00011 0.00008 0.00192 0.00202 -3.13086 D32 0.00267 -0.00002 -0.00005 -0.00102 -0.00107 0.00160 D33 -2.96012 0.00062 -0.00055 0.04262 0.04211 -2.91801 D34 -0.95727 0.00264 -0.00094 0.05283 0.05187 -0.90540 D35 1.16461 0.00333 -0.00088 0.04631 0.04542 1.21003 D36 3.02507 -0.00076 -0.00051 -0.00724 -0.00774 3.01733 D37 -1.10708 -0.00089 -0.00045 -0.01070 -0.01113 -1.11821 D38 0.90976 -0.00076 -0.00035 -0.00864 -0.00898 0.90078 D39 1.00016 0.00018 0.00010 -0.00056 -0.00048 0.99968 D40 -3.13199 0.00006 0.00016 -0.00401 -0.00387 -3.13586 D41 -1.11515 0.00019 0.00025 -0.00195 -0.00172 -1.11687 D42 -1.12538 0.00069 -0.00027 -0.00095 -0.00121 -1.12659 D43 1.02565 0.00057 -0.00020 -0.00440 -0.00460 1.02105 D44 3.04250 0.00070 -0.00011 -0.00234 -0.00245 3.04004 D45 -2.51132 0.00041 0.00049 0.04843 0.04892 -2.46241 D46 0.66760 0.00050 0.00013 0.04628 0.04640 0.71401 D47 1.71727 0.00027 0.00040 0.04333 0.04375 1.76101 D48 -1.38699 0.00037 0.00004 0.04118 0.04124 -1.34576 D49 -0.39023 -0.00020 0.00020 0.03581 0.03600 -0.35423 D50 2.78869 -0.00011 -0.00016 0.03366 0.03349 2.82218 D51 -3.04606 -0.00016 -0.00008 -0.00711 -0.00719 -3.05325 D52 -0.98785 -0.00005 -0.00003 -0.00547 -0.00550 -0.99335 D53 1.04800 -0.00007 0.00006 -0.00563 -0.00557 1.04243 D54 1.10105 0.00005 -0.00022 -0.00368 -0.00391 1.09715 D55 -3.12392 0.00016 -0.00017 -0.00205 -0.00222 -3.12614 D56 -1.08807 0.00014 -0.00008 -0.00220 -0.00229 -1.09035 D57 -0.94021 -0.00011 -0.00019 -0.00541 -0.00560 -0.94581 D58 1.11800 0.00000 -0.00014 -0.00378 -0.00391 1.11409 D59 -3.12933 -0.00002 -0.00005 -0.00393 -0.00398 -3.13331 D60 3.13786 0.00017 0.00010 0.00778 0.00788 -3.13745 D61 -1.02789 0.00011 0.00007 0.00510 0.00517 -1.02271 D62 1.05751 0.00001 0.00013 0.00610 0.00623 1.06374 D63 -3.10823 -0.00005 0.00011 0.00341 0.00352 -3.10471 D64 -0.98129 0.00000 0.00008 0.00579 0.00587 -0.97542 D65 1.13615 -0.00006 0.00005 0.00311 0.00316 1.13931 D66 3.05674 0.00001 0.00006 0.00652 0.00657 3.06332 D67 -1.17264 0.00004 0.00011 0.00682 0.00693 -1.16571 D68 0.93313 0.00004 0.00008 0.00644 0.00652 0.93965 D69 0.94109 0.00012 0.00007 0.00977 0.00984 0.95093 D70 2.99489 0.00016 0.00012 0.01007 0.01020 3.00509 D71 -1.18252 0.00016 0.00010 0.00969 0.00979 -1.17273 D72 -3.09037 -0.00022 -0.00019 -0.00829 -0.00847 -3.09885 D73 0.05966 -0.00024 -0.00026 -0.01039 -0.01065 0.04901 D74 0.01446 -0.00029 0.00017 -0.00613 -0.00596 0.00850 D75 -3.11869 -0.00032 0.00009 -0.00823 -0.00814 -3.12683 D76 3.09639 0.00018 0.00020 0.00783 0.00803 3.10443 D77 -0.06228 0.00018 0.00017 0.00811 0.00828 -0.05400 D78 -0.00843 0.00028 -0.00015 0.00570 0.00555 -0.00288 D79 3.11609 0.00028 -0.00019 0.00599 0.00580 3.12189 D80 -0.00883 0.00010 -0.00006 0.00204 0.00198 -0.00685 D81 -3.13987 0.00004 -0.00009 0.00029 0.00021 -3.13966 D82 3.12432 0.00012 0.00001 0.00414 0.00415 3.12847 D83 -0.00672 0.00006 -0.00001 0.00239 0.00238 -0.00434 D84 -0.00300 0.00011 -0.00006 0.00254 0.00248 -0.00052 D85 -3.13550 -0.00001 0.00000 -0.00034 -0.00034 -3.13584 D86 3.12800 0.00017 -0.00004 0.00429 0.00425 3.13226 D87 -0.00450 0.00005 0.00002 0.00141 0.00143 -0.00306 D88 0.00899 -0.00012 0.00008 -0.00295 -0.00288 0.00611 D89 -3.12894 -0.00014 0.00005 -0.00341 -0.00335 -3.13229 D90 3.14149 0.00000 0.00002 -0.00008 -0.00006 3.14143 D91 0.00356 -0.00001 0.00000 -0.00053 -0.00053 0.00303 D92 -0.00323 -0.00007 0.00003 -0.00120 -0.00117 -0.00440 D93 -3.12757 -0.00007 0.00006 -0.00152 -0.00146 -3.12903 D94 3.13471 -0.00006 0.00005 -0.00076 -0.00070 3.13401 D95 0.01037 -0.00006 0.00009 -0.00107 -0.00098 0.00938 Item Value Threshold Converged? Maximum Force 0.004363 0.000450 NO RMS Force 0.000750 0.000300 NO Maximum Displacement 0.410052 0.001800 NO RMS Displacement 0.087343 0.001200 NO Predicted change in Energy=-4.866218D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.304552 -0.487181 -0.057380 2 6 0 -0.174484 -0.370997 1.432216 3 6 0 0.353229 0.790569 1.997005 4 6 0 0.434535 0.941134 3.381053 5 6 0 -0.016820 -0.089265 4.215868 6 6 0 -0.551897 -1.257444 3.648404 7 6 0 -0.629547 -1.395949 2.270131 8 1 0 -1.036503 -2.305172 1.840356 9 1 0 -0.891045 -2.046417 4.311843 10 8 0 0.033509 -0.078093 5.578478 11 6 0 0.518963 1.076054 6.288861 12 6 0 0.723130 0.575892 7.727000 13 6 0 1.403954 1.585055 8.653505 14 7 0 1.662489 0.981210 9.958220 15 6 0 2.307526 1.897434 10.891884 16 1 0 2.401237 1.414950 11.870182 17 1 0 3.319258 2.126396 10.535822 18 1 0 1.777453 2.859094 11.029108 19 1 0 0.777566 0.670101 10.356578 20 1 0 2.374933 1.877553 8.227650 21 1 0 0.802718 2.511121 8.720355 22 1 0 -0.255156 0.290130 8.137265 23 1 0 1.332347 -0.333188 7.684526 24 1 0 1.500182 1.355937 5.878204 25 6 0 -0.429580 2.259322 6.182846 26 6 0 0.070281 3.558699 6.036110 27 6 0 -0.794514 4.653929 5.989328 28 6 0 -2.173093 4.458829 6.080975 29 6 0 -2.680557 3.164517 6.218765 30 6 0 -1.815116 2.072555 6.271999 31 1 0 -2.211640 1.065896 6.367399 32 1 0 -3.753680 3.005013 6.281960 33 1 0 -2.848825 5.308708 6.039496 34 1 0 -0.390813 5.656156 5.873234 35 1 0 1.143882 3.715749 5.951833 36 1 0 0.834118 1.860015 3.790949 37 1 0 0.709392 1.589112 1.353650 38 9 0 -1.428505 0.115394 -0.519777 39 9 0 -0.360317 -1.776021 -0.463996 40 9 0 0.733381 0.095992 -0.702442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499771 0.000000 3 C 2.507154 1.395243 0.000000 4 C 3.795939 2.427047 1.394585 0.000000 5 C 4.301369 2.802311 2.415449 1.400842 0.000000 6 C 3.793061 2.416550 2.782216 2.424514 1.404622 7 C 2.519680 1.399897 2.412739 2.797923 2.422550 8 H 2.728047 2.156545 3.396985 3.882808 3.404857 9 H 4.676035 3.407748 3.867193 3.398381 2.145676 10 O 5.660789 4.161795 3.699154 2.455264 1.363585 11 C 6.587614 5.114864 4.304532 2.912161 2.437690 12 C 7.923562 6.428578 5.745933 4.370806 3.649385 13 C 9.115519 7.646216 6.785589 5.399367 4.951219 14 N 10.312016 8.825853 8.070405 6.690935 6.077878 15 C 11.506334 10.039495 9.174055 7.799692 7.342939 16 H 12.377646 10.898397 10.102663 8.726840 8.166895 17 H 11.496900 10.065726 9.137459 7.804947 7.482004 18 H 11.766160 10.312317 9.374758 7.998422 7.637571 19 H 10.533794 9.035183 8.371203 6.989212 6.238270 20 H 9.022934 7.598251 6.640011 5.303917 5.067865 21 H 9.341547 7.898006 6.954551 5.577506 5.265364 22 H 8.231577 6.738047 6.190586 4.849849 3.946910 23 H 7.914560 6.431434 5.879574 4.577100 3.729791 24 H 6.471886 5.055058 4.086422 2.746531 2.674559 25 C 6.819042 5.436188 4.504585 3.214710 3.091154 26 C 7.323952 6.057909 4.904791 3.746153 4.077807 27 C 7.951965 6.811871 5.672874 4.700905 5.123266 28 C 8.101473 6.995186 6.042950 5.144267 5.367802 29 C 7.640045 6.456881 5.715132 4.764434 4.657702 30 C 6.992502 5.664461 4.961933 3.833877 3.483534 31 H 6.879449 5.529078 5.074909 3.992001 3.283401 32 H 8.017427 6.908553 6.334927 5.496909 5.273274 33 H 8.788490 7.787052 6.856272 6.076469 6.362703 34 H 8.539333 7.489727 6.265196 5.396628 5.991377 35 H 7.474840 6.234302 4.982216 3.848451 4.340384 36 H 4.649251 3.399752 2.143176 1.082601 2.168950 37 H 2.707413 2.151613 1.085555 2.146109 3.396560 38 F 1.356532 2.370532 3.156681 4.401049 4.945814 39 F 1.352610 2.367328 3.626714 4.774842 4.986407 40 F 1.354068 2.366233 2.813178 4.180730 4.978644 6 7 8 9 10 6 C 0.000000 7 C 1.387389 0.000000 8 H 2.145138 1.084899 0.000000 9 H 1.085197 2.158721 2.489250 0.000000 10 O 2.336398 3.622368 4.480888 2.516637 0.000000 11 C 3.682929 4.855931 5.800118 3.955572 1.439571 12 C 4.649921 5.957795 6.785972 4.598409 2.349345 13 C 6.079161 7.332734 8.216368 6.107752 3.754993 14 N 7.051869 8.367259 9.164310 6.897002 4.791434 15 C 8.402235 9.685422 10.524951 8.311543 6.107876 16 H 9.135662 10.452166 11.236315 8.941401 6.886280 17 H 8.594925 9.814358 10.687496 8.595169 6.342805 18 H 8.766217 10.030889 10.909682 8.735363 6.432556 19 H 7.105104 8.463992 9.201584 6.833927 4.893226 20 H 6.274076 7.432009 8.362452 6.434104 4.040412 21 H 6.462334 7.676065 8.597314 6.563153 4.143321 22 H 4.757406 6.116068 6.855448 4.527434 2.601212 23 H 4.549165 5.856122 6.607155 4.387894 2.487467 24 H 4.001599 5.012666 6.011881 4.443812 2.073019 25 C 4.336588 5.358202 6.329311 4.717307 2.458296 26 C 5.411421 6.262659 7.294814 5.942607 3.665657 27 C 6.362634 7.103567 8.105653 6.907815 4.821458 28 C 6.420394 7.154264 8.063895 6.862340 5.070036 29 C 5.540007 6.371515 7.196588 5.830312 4.276756 30 C 4.423558 5.426881 6.277754 4.654251 2.919533 31 H 3.942790 5.035008 5.765342 3.956738 2.640417 32 H 5.946055 6.724838 7.437000 6.131313 4.933887 33 H 7.355783 8.005357 8.881917 7.804842 6.126827 34 H 7.264549 7.922849 8.947835 7.875139 5.757477 35 H 5.737081 6.544421 7.609850 6.327168 3.970587 36 H 3.414660 3.880272 4.965160 4.302061 2.755449 37 H 3.867767 3.397542 4.295402 4.952714 4.591902 38 F 4.475137 3.272015 3.403385 5.320418 6.274045 39 F 4.149392 2.773515 2.459118 4.812839 6.288843 40 F 4.734298 3.594391 3.919680 5.689616 6.322189 11 12 13 14 15 11 C 0.000000 12 C 1.536258 0.000000 13 C 2.575623 1.529818 0.000000 14 N 3.844586 2.454592 1.460736 0.000000 15 C 5.006140 3.777998 2.434001 1.458515 0.000000 16 H 5.899910 4.548188 3.372019 2.095108 1.094824 17 H 5.194376 4.127157 2.739445 2.095223 1.096725 18 H 5.218522 4.150726 2.721427 2.164825 1.106616 19 H 4.096095 2.631828 2.032230 1.019101 2.033144 20 H 2.801058 2.161810 1.099867 2.075061 2.665161 21 H 2.837622 2.176741 1.106143 2.147590 2.712305 22 H 2.152563 1.098645 2.167021 2.733282 4.091294 23 H 2.143697 1.095160 2.150280 2.646945 4.026635 24 H 1.099893 2.151819 2.786405 4.100401 5.107055 25 C 1.520229 2.558728 3.149705 4.501530 5.458732 26 C 2.535493 3.490338 3.539027 4.955958 5.598536 27 C 3.823105 4.685417 4.620507 5.939514 6.423081 28 C 4.328227 5.116122 5.260395 6.468273 7.055604 29 C 3.821454 4.534405 5.010577 6.132895 6.951583 30 C 2.537956 3.286293 4.033812 5.183917 6.194367 31 H 2.731751 3.271314 4.309098 5.282995 6.448665 32 H 4.687900 5.294393 5.851641 6.851683 7.695217 33 H 5.414752 6.164907 6.227741 7.378048 7.859416 34 H 4.688046 5.521449 5.246424 6.538982 6.826118 35 H 2.733514 3.631384 3.450583 4.878298 5.391145 36 H 2.636946 4.141713 4.903547 6.284403 7.252283 37 H 4.965461 6.453402 7.332825 8.678511 9.676104 38 F 7.146542 8.535275 9.712458 10.958663 12.139176 39 F 7.382990 8.590562 9.876148 10.968894 12.229785 40 F 7.062919 8.443098 9.497406 10.737624 11.838561 16 17 18 19 20 16 H 0.000000 17 H 1.769021 0.000000 18 H 1.783834 1.776891 0.000000 19 H 2.341388 2.934812 2.498752 0.000000 20 H 3.671884 2.506258 3.027965 2.922645 0.000000 21 H 3.698413 3.126805 2.530125 2.463172 1.765227 22 H 4.717659 4.679891 4.369649 2.477145 3.073344 23 H 4.660281 4.257612 4.644891 2.907617 2.503866 24 H 6.059635 5.059254 5.372911 4.587851 2.560697 25 C 6.408765 5.746291 5.358823 4.626323 3.491742 26 C 6.638178 5.731907 5.322961 5.245064 3.597293 27 C 7.435607 6.631904 5.935978 6.116796 4.771136 28 C 7.981517 7.446599 6.530696 6.429747 5.652941 29 C 7.798982 7.464077 6.565557 5.941567 5.590158 30 C 7.039157 6.674196 6.012927 5.037129 4.628078 31 H 7.188955 7.006514 6.392179 5.000556 5.015572 32 H 8.464014 8.300227 7.290415 6.525835 6.528152 33 H 8.759075 8.269783 7.231825 7.300999 6.621819 34 H 7.857911 6.925574 6.253637 6.806338 5.241228 35 H 6.473134 5.317073 5.187870 5.367675 3.173924 36 H 8.241841 7.193066 7.367428 6.672824 4.696673 37 H 10.653173 9.560981 9.816725 9.049969 7.078778 38 F 13.033297 12.198838 12.295642 11.111686 9.699939 39 F 13.036119 12.237815 12.575603 11.151821 9.817072 40 F 12.751167 11.709307 12.097690 11.074000 9.252848 21 22 23 24 25 21 H 0.000000 22 H 2.528219 0.000000 23 H 3.073035 1.764557 0.000000 24 H 3.146224 3.052951 2.478731 0.000000 25 C 2.832122 2.779908 3.475706 2.152416 0.000000 26 C 2.973055 3.899269 4.410994 2.630915 1.399920 27 C 3.821163 4.893595 5.680543 4.019294 2.429973 28 C 4.428922 5.028406 6.150034 4.812692 2.808567 29 C 4.337981 4.222003 5.521393 4.567879 2.426430 30 C 3.611073 3.014918 4.205871 3.414647 1.400906 31 H 4.087962 2.749921 4.031389 3.755137 2.152687 32 H 5.191384 4.801294 6.243272 5.521371 3.408155 33 H 5.324215 6.026099 7.212441 5.879139 3.895132 34 H 4.407024 5.825673 6.490169 4.697635 3.411136 35 H 3.038459 4.297473 4.408132 2.387694 2.156462 36 H 4.972321 4.747791 4.496478 2.248193 2.734512 37 H 7.424766 6.973889 6.645547 4.599055 5.006753 38 F 9.802954 8.737943 8.667994 7.144951 7.107702 39 F 10.202183 8.846565 8.446614 7.313967 7.776200 40 F 9.727629 8.896927 8.419275 6.743912 7.310244 26 27 28 29 30 26 C 0.000000 27 C 1.396276 0.000000 28 C 2.417638 1.395329 0.000000 29 C 2.784933 2.414155 1.397051 0.000000 30 C 2.412258 2.790165 2.420525 1.394346 0.000000 31 H 3.395730 3.876231 3.405220 2.155501 1.086138 32 H 3.871652 3.400180 2.156903 1.086752 2.151188 33 H 3.403486 2.156721 1.086567 2.158242 3.405187 34 H 2.153709 1.086698 2.157144 3.401556 3.876835 35 H 1.088295 2.153826 3.401642 3.873169 3.399744 36 H 2.917144 3.910405 4.587088 4.466426 3.635825 37 H 5.119880 5.757112 6.236312 6.135388 5.549505 38 F 7.555287 7.960445 7.936609 7.501515 7.078712 39 F 8.419978 9.120206 9.219335 8.628540 7.893136 40 F 7.605138 8.239480 8.573021 8.305054 7.684039 31 32 33 34 35 31 H 0.000000 32 H 2.478985 0.000000 33 H 4.302904 2.486878 0.000000 34 H 4.962872 4.301685 2.488008 0.000000 35 H 4.295805 4.959863 4.299640 2.475206 0.000000 36 H 4.067600 5.344535 5.523905 4.499673 2.865157 37 H 5.826136 6.797943 6.960851 6.178829 5.084747 38 F 6.996424 7.747255 8.485981 8.523346 7.839737 39 F 7.627047 8.937624 9.933854 9.767223 8.578170 40 F 7.719878 8.796476 9.244368 8.684397 7.586207 36 37 38 39 40 36 H 0.000000 37 H 2.455477 0.000000 38 F 5.171608 3.201903 0.000000 39 F 5.722935 3.971427 2.172921 0.000000 40 F 4.828301 2.541161 2.169676 2.181160 0.000000 Stoichiometry C17H18F3NO Framework group C1[X(C17H18F3NO)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.893587 -0.179754 0.293153 2 6 0 3.435484 -0.447381 0.065945 3 6 0 2.485616 0.080490 0.941048 4 6 0 1.122255 -0.111672 0.719265 5 6 0 0.700571 -0.847524 -0.395663 6 6 0 1.655831 -1.376053 -1.279461 7 6 0 3.009621 -1.177367 -1.050063 8 1 0 3.740802 -1.596381 -1.733296 9 1 0 1.309323 -1.947804 -2.134263 10 8 0 -0.596269 -1.130185 -0.708191 11 6 0 -1.676652 -0.612647 0.090116 12 6 0 -2.905546 -1.407509 -0.376899 13 6 0 -4.167902 -1.158180 0.450527 14 7 0 -5.245090 -2.041190 0.010402 15 6 0 -6.481647 -1.847834 0.759272 16 1 0 -7.268855 -2.477491 0.332102 17 1 0 -6.330295 -2.163987 1.798476 18 1 0 -6.846001 -0.803106 0.778971 19 1 0 -5.425628 -1.870574 -0.977962 20 1 0 -3.965447 -1.386845 1.507141 21 1 0 -4.446753 -0.088442 0.412371 22 1 0 -3.094503 -1.166306 -1.431951 23 1 0 -2.655846 -2.472790 -0.329980 24 1 0 -1.485854 -0.860150 1.144679 25 6 0 -1.831558 0.892611 -0.055825 26 6 0 -2.148114 1.684447 1.054384 27 6 0 -2.341514 3.060377 0.916546 28 6 0 -2.211701 3.661182 -0.336101 29 6 0 -1.887381 2.879422 -1.447595 30 6 0 -1.701153 1.504510 -1.309266 31 1 0 -1.437582 0.899802 -2.172141 32 1 0 -1.776292 3.342544 -2.424431 33 1 0 -2.356354 4.732504 -0.445517 34 1 0 -2.584985 3.661484 1.788500 35 1 0 -2.238581 1.223158 2.035921 36 1 0 0.407737 0.323094 1.406626 37 1 0 2.808276 0.646484 1.809363 38 9 0 5.273460 1.026194 -0.198340 39 9 0 5.679396 -1.105954 -0.302003 40 9 0 5.206459 -0.170028 1.610543 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4954323 0.1160462 0.1030757 Standard basis: 6-31G(d) (6D, 7F) There are 366 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 688 primitive gaussians, 366 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1749.7718225011 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 4.09D-04 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-13362/379055/Gau-16304.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 -0.013108 -0.001635 -0.002261 Ang= -1.54 deg. ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Petite list 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1088.14188600 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000149775 0.000218122 -0.000009209 2 6 0.000278906 -0.000010191 0.000106812 3 6 0.000028637 0.000152583 0.000193996 4 6 0.000347752 0.000280613 -0.000579550 5 6 0.000065494 -0.000680281 -0.000123391 6 6 0.000463693 0.000199869 0.000445295 7 6 -0.000054952 0.000011330 0.000106587 8 1 -0.000027426 0.000031555 -0.000031599 9 1 -0.000011156 -0.000016195 0.000050028 10 8 -0.002074290 0.000332438 -0.000230855 11 6 0.001691721 -0.000359211 -0.000241998 12 6 -0.000201915 -0.000135693 0.000010030 13 6 0.000248485 0.000120894 -0.000033135 14 7 0.000018547 -0.000134845 0.000101669 15 6 -0.000012787 0.000086345 -0.000006036 16 1 0.000052527 -0.000042888 0.000001661 17 1 -0.000004975 0.000042134 -0.000039430 18 1 -0.000026007 -0.000029412 0.000040966 19 1 -0.000102259 0.000065892 -0.000021158 20 1 -0.000033170 0.000034631 -0.000005287 21 1 -0.000025224 -0.000010602 -0.000031413 22 1 -0.000047944 0.000077324 -0.000149735 23 1 0.000047467 -0.000042562 0.000161800 24 1 -0.000319395 0.000443590 -0.000396393 25 6 -0.000072370 -0.000076578 0.000390124 26 6 -0.000257467 -0.000025049 -0.000123990 27 6 0.000027051 -0.000079790 0.000040398 28 6 0.000091521 -0.000100727 0.000026412 29 6 -0.000061313 0.000150119 -0.000001489 30 6 0.000211142 -0.000005805 0.000100328 31 1 -0.000088770 -0.000137368 0.000068983 32 1 -0.000022161 -0.000005351 0.000024312 33 1 -0.000012245 0.000001772 -0.000056197 34 1 0.000002283 0.000029444 0.000018118 35 1 0.000072554 0.000040892 0.000234472 36 1 -0.000032700 -0.000222450 0.000029836 37 1 0.000002208 -0.000072137 -0.000055692 38 9 -0.000136809 -0.000168297 -0.000112280 39 9 -0.000015203 -0.000159133 0.000062020 40 9 0.000140324 0.000195017 0.000034989 ------------------------------------------------------------------- Cartesian Forces: Max 0.002074290 RMS 0.000297353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001219711 RMS 0.000177106 Search for a local minimum. Step number 14 out of a maximum of 216 All quantities 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 12 11 13 14 DE= -5.20D-04 DEPred=-4.87D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 3.7684D-01 5.4835D-01 Trust test= 1.07D+00 RLast= 1.83D-01 DXMaxT set to 3.77D-01 ITU= 1 0 -1 -1 0 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00223 0.00248 0.00475 0.00590 0.00762 Eigenvalues --- 0.00973 0.01046 0.01866 0.01899 0.02553 Eigenvalues --- 0.02670 0.02719 0.02786 0.02809 0.02818 Eigenvalues --- 0.02818 0.02822 0.02830 0.02839 0.02843 Eigenvalues --- 0.02847 0.02850 0.02852 0.02853 0.02857 Eigenvalues --- 0.02928 0.03011 0.03303 0.04517 0.04787 Eigenvalues --- 0.04937 0.05507 0.05877 0.07085 0.07705 Eigenvalues --- 0.08121 0.08568 0.09157 0.10830 0.11118 Eigenvalues --- 0.11371 0.12397 0.12839 0.15658 0.15927 Eigenvalues --- 0.15992 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16002 0.16005 0.16014 0.16069 0.16183 Eigenvalues --- 0.18095 0.20585 0.21881 0.21979 0.22001 Eigenvalues --- 0.22018 0.22106 0.22954 0.23440 0.23500 Eigenvalues --- 0.23638 0.24689 0.24936 0.25019 0.25292 Eigenvalues --- 0.25643 0.27816 0.28302 0.29950 0.30791 Eigenvalues --- 0.31886 0.31929 0.31959 0.32016 0.32040 Eigenvalues --- 0.32058 0.32210 0.32380 0.32837 0.33003 Eigenvalues --- 0.33075 0.33191 0.33200 0.33257 0.33293 Eigenvalues --- 0.33311 0.33374 0.35006 0.38150 0.38557 Eigenvalues --- 0.40440 0.44335 0.44952 0.47201 0.47946 Eigenvalues --- 0.48942 0.50192 0.50370 0.50440 0.50490 Eigenvalues --- 0.55323 0.55896 0.56060 0.56150 0.56566 Eigenvalues --- 0.56691 0.56849 0.58787 0.63530 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-3.25153097D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.12619 -0.12619 Iteration 1 RMS(Cart)= 0.06553849 RMS(Int)= 0.00057014 Iteration 2 RMS(Cart)= 0.00212063 RMS(Int)= 0.00000363 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000353 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83416 0.00003 0.00014 0.00044 0.00058 2.83474 R2 2.56347 0.00007 -0.00006 0.00014 0.00008 2.56355 R3 2.55606 0.00013 0.00006 0.00043 0.00050 2.55656 R4 2.55882 0.00018 -0.00008 0.00116 0.00109 2.55990 R5 2.63663 -0.00007 0.00006 0.00005 0.00010 2.63673 R6 2.64542 0.00010 0.00013 0.00086 0.00099 2.64641 R7 2.63538 -0.00027 0.00001 0.00002 0.00003 2.63541 R8 2.05140 -0.00002 0.00001 0.00021 0.00022 2.05162 R9 2.64721 0.00040 -0.00003 0.00091 0.00088 2.64809 R10 2.04582 -0.00019 0.00023 -0.00035 -0.00012 2.04570 R11 2.65435 -0.00064 -0.00017 -0.00038 -0.00055 2.65380 R12 2.57680 -0.00015 0.00044 -0.00200 -0.00156 2.57524 R13 2.62179 -0.00005 0.00018 -0.00018 -0.00001 2.62178 R14 2.05073 0.00005 -0.00005 0.00028 0.00023 2.05095 R15 2.05016 0.00000 0.00007 0.00028 0.00035 2.05052 R16 2.72040 0.00037 0.00053 0.00010 0.00063 2.72102 R17 2.90311 0.00001 -0.00009 0.00047 0.00038 2.90348 R18 2.07850 -0.00002 0.00017 0.00032 0.00049 2.07898 R19 2.87282 -0.00014 -0.00014 -0.00031 -0.00045 2.87236 R20 2.89094 0.00015 -0.00007 -0.00017 -0.00024 2.89070 R21 2.07614 -0.00003 0.00001 -0.00012 -0.00011 2.07602 R22 2.06955 0.00005 0.00005 0.00043 0.00049 2.07004 R23 2.76039 0.00006 -0.00003 -0.00004 -0.00007 2.76032 R24 2.07845 -0.00002 0.00002 0.00028 0.00030 2.07875 R25 2.09031 0.00000 0.00003 0.00001 0.00004 2.09035 R26 2.75619 0.00004 0.00004 0.00023 0.00027 2.75646 R27 1.92582 0.00006 0.00001 0.00030 0.00031 1.92613 R28 2.06892 0.00002 0.00003 0.00025 0.00028 2.06920 R29 2.07251 0.00002 0.00003 0.00039 0.00042 2.07293 R30 2.09120 -0.00001 0.00000 0.00000 0.00000 2.09120 R31 2.64547 -0.00009 0.00004 0.00043 0.00046 2.64593 R32 2.64733 -0.00003 0.00019 0.00043 0.00062 2.64795 R33 2.63858 -0.00010 0.00009 0.00012 0.00021 2.63879 R34 2.05658 0.00006 -0.00001 0.00038 0.00037 2.05695 R35 2.63679 -0.00006 0.00000 0.00026 0.00026 2.63705 R36 2.05356 0.00003 0.00003 0.00032 0.00035 2.05391 R37 2.64004 -0.00008 0.00006 0.00010 0.00015 2.64020 R38 2.05331 0.00001 0.00003 0.00022 0.00025 2.05356 R39 2.63493 0.00008 0.00007 0.00063 0.00069 2.63563 R40 2.05366 0.00003 0.00004 0.00032 0.00036 2.05402 R41 2.05250 0.00017 0.00011 0.00076 0.00087 2.05337 A1 1.95627 0.00028 0.00011 0.00121 0.00132 1.95759 A2 1.95624 -0.00021 0.00004 -0.00112 -0.00108 1.95516 A3 1.95338 -0.00021 -0.00021 -0.00084 -0.00104 1.95233 A4 1.86151 -0.00010 -0.00017 -0.00098 -0.00115 1.86035 A5 1.85606 0.00006 0.00013 0.00081 0.00094 1.85700 A6 1.87420 0.00020 0.00011 0.00101 0.00111 1.87531 A7 2.09364 0.00000 -0.00002 -0.00087 -0.00089 2.09274 A8 2.10550 -0.00010 -0.00032 0.00020 -0.00012 2.10537 A9 2.08311 0.00009 0.00034 0.00059 0.00092 2.08403 A10 2.11025 -0.00017 -0.00031 -0.00016 -0.00048 2.10978 A11 2.09047 0.00000 0.00002 -0.00048 -0.00046 2.09001 A12 2.08246 0.00017 0.00029 0.00064 0.00092 2.08338 A13 2.08660 -0.00002 -0.00003 -0.00101 -0.00104 2.08557 A14 2.08164 0.00012 0.00103 0.00155 0.00258 2.08423 A15 2.11485 -0.00010 -0.00100 -0.00057 -0.00158 2.11327 A16 2.08716 0.00019 0.00040 0.00158 0.00197 2.08913 A17 2.18657 0.00025 -0.00212 0.00198 -0.00015 2.18642 A18 2.00930 -0.00044 0.00171 -0.00368 -0.00198 2.00732 A19 2.10098 -0.00014 -0.00027 -0.00094 -0.00121 2.09977 A20 2.06771 0.00004 -0.00002 -0.00064 -0.00065 2.06706 A21 2.11445 0.00010 0.00029 0.00157 0.00186 2.11631 A22 2.09825 0.00004 -0.00012 -0.00005 -0.00017 2.09808 A23 2.09258 -0.00006 -0.00001 -0.00041 -0.00041 2.09217 A24 2.09232 0.00002 0.00013 0.00045 0.00057 2.09289 A25 2.10846 0.00044 -0.00190 0.00085 -0.00104 2.10742 A26 1.81909 0.00021 0.00062 -0.00148 -0.00087 1.81821 A27 1.89716 0.00001 -0.00161 0.00076 -0.00086 1.89631 A28 1.95973 0.00012 0.00082 0.00003 0.00083 1.96057 A29 1.88999 0.00041 0.00142 0.00694 0.00838 1.89837 A30 1.98407 -0.00085 -0.00105 -0.00712 -0.00817 1.97590 A31 1.90978 0.00014 -0.00019 0.00125 0.00108 1.91086 A32 1.99471 -0.00022 -0.00030 -0.00065 -0.00095 1.99375 A33 1.89222 -0.00010 -0.00008 -0.00326 -0.00335 1.88888 A34 1.88376 0.00024 0.00023 0.00319 0.00342 1.88718 A35 1.91952 0.00015 -0.00012 -0.00050 -0.00063 1.91889 A36 1.90022 -0.00003 0.00015 0.00024 0.00038 1.90061 A37 1.86911 -0.00002 0.00016 0.00118 0.00135 1.87046 A38 1.92518 0.00003 0.00004 -0.00040 -0.00037 1.92482 A39 1.91115 0.00002 0.00010 0.00048 0.00059 1.91174 A40 1.92514 -0.00006 -0.00017 -0.00052 -0.00069 1.92446 A41 1.87498 0.00002 0.00011 0.00141 0.00152 1.87650 A42 1.96959 0.00000 -0.00009 -0.00119 -0.00127 1.96832 A43 1.85522 0.00000 0.00002 0.00034 0.00037 1.85558 A44 1.97182 -0.00004 -0.00009 -0.00053 -0.00062 1.97120 A45 1.89827 0.00000 -0.00022 -0.00050 -0.00072 1.89754 A46 1.90241 0.00000 -0.00010 -0.00033 -0.00043 1.90198 A47 1.91031 -0.00001 -0.00003 -0.00025 -0.00028 1.91003 A48 1.90848 -0.00001 0.00002 0.00041 0.00043 1.90891 A49 1.99703 0.00000 -0.00009 -0.00062 -0.00071 1.99632 A50 1.87879 0.00001 0.00004 0.00017 0.00021 1.87900 A51 1.88932 0.00001 0.00007 0.00030 0.00037 1.88969 A52 1.87624 0.00000 0.00000 0.00003 0.00003 1.87627 A53 2.10246 0.00021 -0.00005 0.00022 0.00017 2.10263 A54 2.10470 -0.00023 0.00016 -0.00031 -0.00016 2.10454 A55 2.07551 0.00001 -0.00010 -0.00008 -0.00019 2.07533 A56 2.10647 0.00002 0.00007 0.00023 0.00029 2.10676 A57 2.08783 0.00000 -0.00008 0.00007 -0.00001 2.08782 A58 2.08887 -0.00002 0.00001 -0.00028 -0.00027 2.08860 A59 2.09445 0.00000 0.00000 -0.00017 -0.00017 2.09428 A60 2.09083 0.00001 0.00004 0.00023 0.00027 2.09110 A61 2.09787 -0.00001 -0.00003 -0.00006 -0.00009 2.09778 A62 2.08851 0.00004 0.00000 0.00018 0.00018 2.08869 A63 2.09735 -0.00001 0.00002 -0.00007 -0.00005 2.09730 A64 2.09730 -0.00002 -0.00001 -0.00010 -0.00012 2.09719 A65 2.09885 -0.00005 0.00001 0.00002 0.00003 2.09888 A66 2.09485 0.00003 -0.00004 0.00006 0.00003 2.09488 A67 2.08948 0.00002 0.00003 -0.00008 -0.00005 2.08942 A68 2.10253 -0.00002 0.00002 -0.00015 -0.00013 2.10240 A69 2.08314 0.00005 0.00019 0.00046 0.00065 2.08380 A70 2.09738 -0.00002 -0.00022 -0.00031 -0.00053 2.09686 D1 -1.43812 -0.00019 -0.00321 -0.00869 -0.01189 -1.45001 D2 1.65659 -0.00017 -0.00334 -0.01086 -0.01420 1.64239 D3 2.75245 -0.00011 -0.00309 -0.00748 -0.01057 2.74187 D4 -0.43603 -0.00009 -0.00322 -0.00966 -0.01288 -0.44891 D5 0.64551 -0.00007 -0.00311 -0.00739 -0.01051 0.63501 D6 -2.54296 -0.00005 -0.00324 -0.00957 -0.01281 -2.55577 D7 3.09723 0.00004 0.00028 0.00035 0.00063 3.09786 D8 -0.04778 -0.00004 -0.00033 -0.00282 -0.00315 -0.05093 D9 0.00192 0.00003 0.00042 0.00251 0.00293 0.00485 D10 3.14010 -0.00005 -0.00019 -0.00066 -0.00085 3.13925 D11 -3.09829 0.00000 -0.00031 0.00064 0.00033 -3.09796 D12 0.05243 -0.00001 0.00008 0.00155 0.00162 0.05406 D13 -0.00330 0.00001 -0.00045 -0.00156 -0.00201 -0.00531 D14 -3.13576 0.00001 -0.00006 -0.00066 -0.00072 -3.13648 D15 0.00271 -0.00010 -0.00044 -0.00392 -0.00436 -0.00165 D16 -3.12468 -0.00010 -0.00053 -0.00150 -0.00203 -3.12671 D17 -3.13548 -0.00002 0.00016 -0.00076 -0.00059 -3.13607 D18 0.02031 -0.00002 0.00008 0.00166 0.00174 0.02205 D19 -0.00593 0.00013 0.00048 0.00434 0.00482 -0.00111 D20 3.11579 -0.00016 -0.00016 -0.00349 -0.00365 3.11214 D21 3.12118 0.00013 0.00059 0.00189 0.00248 3.12366 D22 -0.04029 -0.00015 -0.00006 -0.00593 -0.00599 -0.04627 D23 0.00459 -0.00009 -0.00051 -0.00345 -0.00396 0.00063 D24 3.13578 -0.00010 -0.00027 -0.00360 -0.00388 3.13191 D25 -3.11908 0.00016 0.00010 0.00355 0.00365 -3.11543 D26 0.01211 0.00016 0.00034 0.00340 0.00374 0.01585 D27 0.05472 -0.00010 0.00887 -0.08058 -0.07172 -0.01699 D28 -3.10596 -0.00037 0.00824 -0.08805 -0.07980 3.09743 D29 0.00005 0.00002 0.00050 0.00206 0.00255 0.00261 D30 3.13251 0.00003 0.00011 0.00115 0.00125 3.13376 D31 -3.13086 0.00002 0.00025 0.00223 0.00248 -3.12838 D32 0.00160 0.00003 -0.00013 0.00132 0.00118 0.00278 D33 -2.91801 0.00038 0.00531 0.05714 0.06246 -2.85555 D34 -0.90540 0.00095 0.00655 0.06469 0.07123 -0.83417 D35 1.21003 0.00122 0.00573 0.06681 0.07254 1.28257 D36 3.01733 0.00019 -0.00098 0.00824 0.00726 3.02459 D37 -1.11821 0.00015 -0.00140 0.00467 0.00327 -1.11494 D38 0.90078 0.00020 -0.00113 0.00604 0.00490 0.90569 D39 0.99968 -0.00011 -0.00006 0.00504 0.00496 1.00465 D40 -3.13586 -0.00015 -0.00049 0.00147 0.00098 -3.13488 D41 -1.11687 -0.00010 -0.00022 0.00284 0.00261 -1.11426 D42 -1.12659 -0.00002 -0.00015 0.00313 0.00299 -1.12360 D43 1.02105 -0.00006 -0.00058 -0.00043 -0.00100 1.02005 D44 3.04004 -0.00001 -0.00031 0.00094 0.00064 3.04068 D45 -2.46241 -0.00023 0.00617 -0.02038 -0.01420 -2.47661 D46 0.71401 -0.00015 0.00586 -0.01458 -0.00872 0.70528 D47 1.76101 0.00001 0.00552 -0.01352 -0.00800 1.75302 D48 -1.34576 0.00009 0.00520 -0.00772 -0.00252 -1.34828 D49 -0.35423 -0.00004 0.00454 -0.01853 -0.01399 -0.36822 D50 2.82218 0.00005 0.00423 -0.01274 -0.00851 2.81367 D51 -3.05325 -0.00014 -0.00091 -0.01062 -0.01153 -3.06478 D52 -0.99335 -0.00008 -0.00069 -0.00884 -0.00954 -1.00289 D53 1.04243 -0.00011 -0.00070 -0.00844 -0.00914 1.03329 D54 1.09715 0.00004 -0.00049 -0.00551 -0.00600 1.09115 D55 -3.12614 0.00009 -0.00028 -0.00373 -0.00401 -3.13015 D56 -1.09035 0.00007 -0.00029 -0.00333 -0.00361 -1.09397 D57 -0.94581 0.00000 -0.00071 -0.00679 -0.00749 -0.95330 D58 1.11409 0.00005 -0.00049 -0.00500 -0.00550 1.10859 D59 -3.13331 0.00002 -0.00050 -0.00460 -0.00510 -3.13842 D60 -3.13745 0.00006 0.00099 0.00386 0.00485 -3.13260 D61 -1.02271 0.00004 0.00065 0.00275 0.00340 -1.01931 D62 1.06374 0.00001 0.00079 0.00265 0.00344 1.06718 D63 -3.10471 -0.00002 0.00044 0.00154 0.00199 -3.10273 D64 -0.97542 0.00000 0.00074 0.00201 0.00275 -0.97267 D65 1.13931 -0.00002 0.00040 0.00090 0.00130 1.14061 D66 3.06332 0.00005 0.00083 0.00473 0.00556 3.06887 D67 -1.16571 0.00004 0.00087 0.00503 0.00590 -1.15981 D68 0.93965 0.00005 0.00082 0.00495 0.00577 0.94543 D69 0.95093 0.00007 0.00124 0.00594 0.00718 0.95811 D70 3.00509 0.00006 0.00129 0.00624 0.00752 3.01261 D71 -1.17273 0.00007 0.00124 0.00616 0.00740 -1.16534 D72 -3.09885 0.00003 -0.00107 0.00166 0.00059 -3.09825 D73 0.04901 -0.00008 -0.00134 -0.00233 -0.00367 0.04534 D74 0.00850 -0.00006 -0.00075 -0.00404 -0.00480 0.00371 D75 -3.12683 -0.00016 -0.00103 -0.00803 -0.00906 -3.13588 D76 3.10443 -0.00001 0.00101 -0.00098 0.00004 3.10446 D77 -0.05400 -0.00001 0.00105 -0.00136 -0.00031 -0.05431 D78 -0.00288 0.00007 0.00070 0.00472 0.00542 0.00254 D79 3.12189 0.00007 0.00073 0.00434 0.00507 3.12696 D80 -0.00685 0.00000 0.00025 0.00041 0.00066 -0.00619 D81 -3.13966 -0.00002 0.00003 -0.00038 -0.00035 -3.14002 D82 3.12847 0.00010 0.00052 0.00440 0.00493 3.13340 D83 -0.00434 0.00009 0.00030 0.00361 0.00391 -0.00043 D84 -0.00052 0.00005 0.00031 0.00258 0.00289 0.00237 D85 -3.13584 0.00003 -0.00004 0.00110 0.00106 -3.13478 D86 3.13226 0.00007 0.00054 0.00338 0.00392 3.13617 D87 -0.00306 0.00004 0.00018 0.00190 0.00208 -0.00098 D88 0.00611 -0.00004 -0.00036 -0.00190 -0.00227 0.00384 D89 -3.13229 -0.00005 -0.00042 -0.00221 -0.00263 -3.13493 D90 3.14143 -0.00001 -0.00001 -0.00042 -0.00043 3.14100 D91 0.00303 -0.00002 -0.00007 -0.00073 -0.00080 0.00223 D92 -0.00440 -0.00002 -0.00015 -0.00178 -0.00193 -0.00634 D93 -3.12903 -0.00002 -0.00018 -0.00141 -0.00159 -3.13062 D94 3.13401 -0.00002 -0.00009 -0.00148 -0.00157 3.13244 D95 0.00938 -0.00001 -0.00012 -0.00110 -0.00123 0.00816 Item Value Threshold Converged? Maximum Force 0.001220 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.284751 0.001800 NO RMS Displacement 0.065895 0.001200 NO Predicted change in Energy=-1.313142D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.215148 -0.553454 -0.070144 2 6 0 -0.132654 -0.410311 1.420810 3 6 0 0.345735 0.774929 1.980460 4 6 0 0.382562 0.949632 3.363586 5 6 0 -0.069078 -0.079021 4.201177 6 6 0 -0.553966 -1.271302 3.639484 7 6 0 -0.586481 -1.433815 2.262033 8 1 0 -0.955635 -2.360542 1.835049 9 1 0 -0.890027 -2.057970 4.307414 10 8 0 -0.056008 -0.047512 5.563508 11 6 0 0.467172 1.093828 6.268452 12 6 0 0.692948 0.581340 7.699214 13 6 0 1.404357 1.576480 8.617664 14 7 0 1.666965 0.966428 9.918632 15 6 0 2.335229 1.871854 10.846698 16 1 0 2.436819 1.384323 11.821870 17 1 0 3.344642 2.091327 10.477629 18 1 0 1.817367 2.838600 10.994399 19 1 0 0.780897 0.669399 10.325522 20 1 0 2.374850 1.852509 8.179478 21 1 0 0.820184 2.512721 8.693794 22 1 0 -0.282755 0.309924 8.124918 23 1 0 1.287695 -0.336810 7.642483 24 1 0 1.440273 1.361929 5.830812 25 6 0 -0.466148 2.291659 6.201479 26 6 0 0.049123 3.586673 6.067690 27 6 0 -0.800608 4.694711 6.057444 28 6 0 -2.179830 4.517224 6.173941 29 6 0 -2.702812 3.228144 6.303325 30 6 0 -1.852074 2.123081 6.320829 31 1 0 -2.261540 1.120661 6.411280 32 1 0 -3.776642 3.082801 6.388218 33 1 0 -2.844180 5.377083 6.159934 34 1 0 -0.385029 5.693383 5.951303 35 1 0 1.123499 3.730696 5.968767 36 1 0 0.745420 1.884201 3.771999 37 1 0 0.700962 1.571184 1.333564 38 9 0 -1.347873 -0.003696 -0.575113 39 9 0 -0.209633 -1.850017 -0.456356 40 9 0 0.818859 0.060515 -0.693786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500080 0.000000 3 C 2.506825 1.395298 0.000000 4 C 3.795659 2.426781 1.394601 0.000000 5 C 4.300071 2.800756 2.415137 1.401308 0.000000 6 C 3.793606 2.416884 2.783682 2.426057 1.404332 7 C 2.520313 1.400420 2.413889 2.798800 2.421457 8 H 2.728305 2.156918 3.397924 3.883870 3.404392 9 H 4.677826 3.408941 3.868739 3.399406 2.145106 10 O 5.658564 4.159260 3.698112 2.454852 1.362758 11 C 6.584596 5.110955 4.301548 2.909674 2.436548 12 C 7.904133 6.409629 5.732554 4.362299 3.640470 13 C 9.090513 7.622627 6.768725 5.389095 4.941361 14 N 10.277550 8.794715 8.049651 6.679716 6.065978 15 C 11.470135 10.007301 9.152677 7.788477 7.331409 16 H 12.337257 10.863008 10.079551 8.715016 8.154499 17 H 11.442137 10.018770 9.106494 7.790187 7.467111 18 H 11.749948 10.296194 9.363521 7.991007 7.630141 19 H 10.514626 9.016332 8.357066 6.978951 6.228177 20 H 8.975134 7.555629 6.611075 5.289350 5.052769 21 H 9.342374 7.896094 6.950818 5.571883 5.262273 22 H 8.240695 6.744356 6.193997 4.849965 3.948757 23 H 7.860668 6.382163 5.846516 4.558855 3.708082 24 H 6.421091 5.006301 4.045713 2.715870 2.647677 25 C 6.891367 5.501514 4.558138 3.251920 3.127139 26 C 7.408340 6.132081 4.969842 3.791747 4.115234 27 C 8.089088 6.928621 5.770667 4.762603 5.173914 28 C 8.280117 7.145892 6.161860 5.214562 5.428861 29 C 7.817292 6.609313 5.830871 4.832516 4.721538 30 C 7.119544 5.777947 5.048433 3.887913 3.538538 31 H 6.999946 5.637448 5.152628 4.038436 3.336267 32 H 8.222958 7.082063 6.461315 5.567565 5.341001 33 H 8.994273 7.956481 6.987373 6.150915 6.427052 34 H 8.678114 7.605533 6.363395 5.457898 6.040150 35 H 7.524252 6.277720 5.024745 3.882045 4.365840 36 H 4.650475 3.400571 2.144724 1.082537 2.168374 37 H 2.706241 2.151476 1.085672 2.146787 3.396961 38 F 1.356574 2.371877 3.163150 4.406425 4.945092 39 F 1.352873 2.366946 3.624479 4.772911 4.984857 40 F 1.354643 2.366129 2.808171 4.176499 4.976803 6 7 8 9 10 6 C 0.000000 7 C 1.387386 0.000000 8 H 2.145639 1.085086 0.000000 9 H 1.085317 2.159929 2.491675 0.000000 10 O 2.333986 3.619803 4.478933 2.513026 0.000000 11 C 3.680766 4.852892 5.797596 3.952403 1.439903 12 C 4.633410 5.938074 6.764682 4.579964 2.348964 13 C 6.060294 7.308855 8.189845 6.087009 3.754715 14 N 7.026213 8.334428 9.126394 6.868111 4.792057 15 C 8.376802 9.651959 10.485837 8.282996 6.108525 16 H 9.107611 10.415025 11.192379 8.909789 6.887048 17 H 8.559594 9.766083 10.630414 8.556906 6.347255 18 H 8.752673 10.014302 10.891020 8.719068 6.429133 19 H 7.088814 8.444708 9.180643 6.815288 4.887857 20 H 6.240810 7.388205 8.312263 6.398762 4.045053 21 H 6.461669 7.676028 8.599105 6.561735 4.137776 22 H 4.763712 6.124239 6.866339 4.533105 2.596151 23 H 4.504331 5.802172 6.546321 4.339073 2.492262 24 H 3.963940 4.965895 5.963497 4.409847 2.072881 25 C 4.389331 5.423364 6.399085 4.763027 2.459053 26 C 5.464414 6.331850 7.368457 5.986866 3.670497 27 C 6.442102 7.211784 8.223701 6.976339 4.825669 28 C 6.524870 7.297715 8.223643 6.955623 5.071495 29 C 5.653193 6.522634 7.365564 5.934042 4.275841 30 C 4.516252 5.543200 6.405365 4.739258 2.917338 31 H 4.039820 5.152419 5.896274 4.051048 2.635852 32 H 6.074487 6.899446 7.636715 6.252185 4.931746 33 H 7.469857 8.165731 9.063226 7.907627 6.128283 34 H 7.340292 8.027967 9.062828 7.939828 5.763377 35 H 5.767099 6.583015 7.649418 6.350042 3.978734 36 H 3.415138 3.881133 4.966206 4.301403 2.753781 37 H 3.869346 3.398468 4.295843 4.954371 4.591906 38 F 4.472129 3.267163 3.393737 5.316835 6.273237 39 F 4.150830 2.775766 2.463269 4.816606 6.285809 40 F 4.736625 3.597898 3.924965 5.693880 6.319081 11 12 13 14 15 11 C 0.000000 12 C 1.536457 0.000000 13 C 2.574891 1.529692 0.000000 14 N 3.844417 2.454142 1.460699 0.000000 15 C 5.005527 3.777455 2.433590 1.458657 0.000000 16 H 5.899521 4.547764 3.371919 2.095144 1.094973 17 H 5.195384 4.126879 2.736649 2.095824 1.096948 18 H 5.215538 4.149432 2.722571 2.164469 1.106614 19 H 4.091256 2.629255 2.031816 1.019265 2.033093 20 H 2.804791 2.162248 1.100025 2.076269 2.667584 21 H 2.831988 2.176146 1.106165 2.146692 2.709441 22 H 2.150201 1.098584 2.166404 2.729434 4.086753 23 H 2.146613 1.095418 2.150643 2.650118 4.030200 24 H 1.100151 2.158411 2.795329 4.113159 5.120554 25 C 1.519990 2.551843 3.138187 4.485936 5.440772 26 C 2.535615 3.479713 3.518508 4.930805 5.568285 27 C 3.823368 4.673964 4.597821 5.907434 6.382707 28 C 4.328416 5.105928 5.240816 6.436512 7.015583 29 C 3.821690 4.526065 4.995297 6.105796 6.918354 30 C 2.537914 3.279337 4.022259 5.163880 6.170909 31 H 2.732579 3.267820 4.302872 5.268630 6.431759 32 H 4.688316 5.287084 5.837994 6.824639 7.661554 33 H 5.415081 6.154658 6.207664 7.343849 7.815285 34 H 4.688574 5.509103 5.221137 6.503420 6.780028 35 H 2.733797 3.619152 3.425811 4.851593 5.358898 36 H 2.633323 4.138021 4.899935 6.282726 7.251139 37 H 4.963431 6.442154 7.317985 8.660385 9.657171 38 F 7.164728 8.542347 9.725167 10.961252 12.146633 39 F 7.372065 8.558006 9.832786 10.913036 12.169128 40 F 7.047281 8.410086 9.452198 10.684726 11.779775 16 17 18 19 20 16 H 0.000000 17 H 1.769457 0.000000 18 H 1.784194 1.777087 0.000000 19 H 2.343556 2.935609 2.495416 0.000000 20 H 3.672881 2.505799 3.034294 2.923343 0.000000 21 H 3.697519 3.119701 2.528509 2.462095 1.765612 22 H 4.713583 4.676179 4.363328 2.470472 3.073338 23 H 4.663696 4.262034 4.647485 2.909982 2.502676 24 H 6.073416 5.074598 5.383808 4.595300 2.574944 25 C 6.390561 5.731292 5.337196 4.603756 3.489499 26 C 6.607724 5.704741 5.287604 5.212975 3.588311 27 C 7.393795 6.595358 5.888333 6.076247 4.760743 28 C 7.938994 7.411242 6.483223 6.388058 5.645175 29 C 7.763364 7.435649 6.526097 5.904360 5.585246 30 C 7.014401 6.654762 5.984900 5.008322 4.625437 31 H 7.170676 6.993331 6.371325 4.978088 5.015799 32 H 8.427129 8.271577 7.250481 6.488300 6.524039 33 H 8.711407 8.230444 7.179553 7.256418 6.613581 34 H 7.809889 6.882796 6.199448 6.762661 5.228193 35 H 6.441202 5.286856 5.151142 5.335749 3.159226 36 H 8.240822 7.194744 7.363628 6.665258 4.699141 37 H 10.632623 9.532760 9.807367 9.037417 7.053197 38 F 13.035938 12.189008 12.326840 11.126929 9.692627 39 F 12.969946 12.153975 12.538407 11.116542 9.745044 40 F 12.689047 11.632037 12.055225 11.036182 9.185160 21 22 23 24 25 21 H 0.000000 22 H 2.528321 0.000000 23 H 3.073051 1.765594 0.000000 24 H 3.147300 3.055890 2.488201 0.000000 25 C 2.813387 2.767765 3.472939 2.153191 0.000000 26 C 2.940124 3.883221 4.405422 2.634557 1.400165 27 C 3.786607 4.875344 5.673584 4.022480 2.430488 28 C 4.400884 5.010646 6.143451 4.814433 2.809022 29 C 4.317137 4.206053 5.516011 4.568498 2.426941 30 C 3.594961 3.000840 4.201902 3.414530 1.401233 31 H 4.079795 2.740336 4.029535 3.754807 2.153761 32 H 5.174116 4.786671 6.238143 5.521621 3.408834 33 H 5.296469 6.008175 7.205478 5.881014 3.895716 34 H 4.369257 5.806607 6.482385 4.701886 3.411875 35 H 3.000206 4.281146 4.401464 2.393832 2.156839 36 H 4.962328 4.741667 4.495287 2.234794 2.745231 37 H 7.421165 6.977175 6.617186 4.562413 5.057453 38 F 9.846088 8.770597 8.636322 7.118607 7.208904 39 F 10.189173 8.849235 8.373947 7.250330 7.845129 40 F 9.702575 8.890742 8.358891 6.682082 7.360294 26 27 28 29 30 26 C 0.000000 27 C 1.396387 0.000000 28 C 2.417736 1.395466 0.000000 29 C 2.785177 2.414468 1.397132 0.000000 30 C 2.412618 2.790740 2.420933 1.394713 0.000000 31 H 3.396827 3.877287 3.405825 2.155889 1.086596 32 H 3.872093 3.400653 2.157149 1.086942 2.151642 33 H 3.403716 2.156924 1.086699 2.158353 3.405685 34 H 2.154127 1.086884 2.157366 3.401976 3.877605 35 H 1.088490 2.153921 3.401867 3.873647 3.400353 36 H 2.941673 3.938583 4.610772 4.483759 3.646995 37 H 5.186429 5.858855 6.356678 6.247377 5.629866 38 F 7.679139 8.146492 8.165818 7.719686 7.234045 39 F 8.496336 9.252692 9.401290 8.814587 8.025793 40 F 7.664453 8.347308 8.718948 8.449591 7.784143 31 32 33 34 35 31 H 0.000000 32 H 2.479124 0.000000 33 H 4.303461 2.487032 0.000000 34 H 4.964137 4.302217 2.488171 0.000000 35 H 4.297277 4.960553 4.299955 2.475500 0.000000 36 H 4.073157 5.360064 5.548666 4.531794 2.894526 37 H 5.895981 6.919787 7.095544 6.284538 5.130998 38 F 7.135029 7.994583 8.749432 8.716529 7.929421 39 F 7.758845 9.159936 10.146285 9.899078 8.614163 40 F 7.816311 8.967030 9.415796 8.794075 7.612664 36 37 38 39 40 36 H 0.000000 37 H 2.458845 0.000000 38 F 5.181062 3.212634 0.000000 39 F 5.721494 3.967066 2.172232 0.000000 40 F 4.824360 2.531041 2.170929 2.182727 0.000000 Stoichiometry C17H18F3NO Framework group C1[X(C17H18F3NO)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.920478 -0.173714 0.306517 2 6 0 3.461714 -0.420534 0.058871 3 6 0 2.507879 0.128159 0.916771 4 6 0 1.145085 -0.044870 0.676425 5 6 0 0.729615 -0.778157 -0.443101 6 6 0 1.688267 -1.328286 -1.309411 7 6 0 3.041388 -1.149250 -1.060716 8 1 0 3.776714 -1.583292 -1.730280 9 1 0 1.343823 -1.900160 -2.165117 10 8 0 -0.565394 -1.046776 -0.771587 11 6 0 -1.646461 -0.589027 0.062128 12 6 0 -2.852570 -1.425040 -0.392938 13 6 0 -4.106438 -1.235718 0.462590 14 7 0 -5.162613 -2.142898 0.020819 15 6 0 -6.392578 -2.002061 0.792201 16 1 0 -7.165232 -2.651569 0.367804 17 1 0 -6.214085 -2.327831 1.824339 18 1 0 -6.790608 -0.970312 0.832975 19 1 0 -5.363996 -1.957116 -0.960930 20 1 0 -3.877119 -1.479866 1.510378 21 1 0 -4.420760 -0.175202 0.452223 22 1 0 -3.071096 -1.171633 -1.439321 23 1 0 -2.563358 -2.481332 -0.369644 24 1 0 -1.415373 -0.841068 1.107789 25 6 0 -1.875499 0.908663 -0.059669 26 6 0 -2.214725 1.668950 1.066099 27 6 0 -2.476649 3.035718 0.951037 28 6 0 -2.394350 3.659335 -0.294618 29 6 0 -2.052118 2.909088 -1.422441 30 6 0 -1.798085 1.542580 -1.306910 31 1 0 -1.522109 0.962896 -2.183548 32 1 0 -1.980278 3.390168 -2.394472 33 1 0 -2.591417 4.724072 -0.386353 34 1 0 -2.737239 3.612229 1.834804 35 1 0 -2.272976 1.189459 2.041550 36 1 0 0.425363 0.402892 1.349773 37 1 0 2.827555 0.692254 1.787568 38 9 0 5.331252 1.016122 -0.199297 39 9 0 5.699106 -1.123869 -0.260236 40 9 0 5.210077 -0.147265 1.629578 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4877882 0.1153332 0.1023269 Standard basis: 6-31G(d) (6D, 7F) There are 366 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 688 primitive gaussians, 366 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1746.9154902841 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 4.09D-04 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-13362/379055/Gau-16304.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.004942 -0.000893 -0.007227 Ang= -1.01 deg. ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Petite list 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1088.14206443 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005517 -0.000017329 0.000135083 2 6 -0.000119645 0.000168452 -0.000009247 3 6 0.000277732 0.000000294 0.000212901 4 6 -0.000313217 -0.000058515 -0.000244077 5 6 0.001206922 -0.000792932 -0.000236923 6 6 -0.000060872 0.000338740 -0.000096194 7 6 -0.000157324 0.000165112 -0.000091730 8 1 0.000071646 0.000092917 0.000028307 9 1 0.000018798 -0.000006959 -0.000120080 10 8 -0.001703069 0.000963658 0.000221087 11 6 0.001081538 -0.000779135 0.000249105 12 6 0.000460150 -0.000019230 -0.000113105 13 6 0.000026557 0.000186862 0.000133295 14 7 0.000231112 -0.000132498 0.000150491 15 6 -0.000004342 0.000009670 0.000033750 16 1 0.000051133 0.000049448 -0.000053448 17 1 -0.000155844 -0.000053640 -0.000004146 18 1 0.000045276 -0.000002810 0.000062309 19 1 0.000031204 0.000067736 -0.000047353 20 1 -0.000103093 -0.000055340 0.000100791 21 1 0.000087662 -0.000007900 -0.000025507 22 1 0.000024443 -0.000063749 -0.000053509 23 1 -0.000104042 0.000082998 0.000069578 24 1 -0.000452885 0.000181102 0.000289290 25 6 -0.000457477 0.000213094 -0.000104089 26 6 -0.000181129 -0.000013533 -0.000220757 27 6 -0.000060021 -0.000095538 0.000031203 28 6 0.000092908 -0.000096930 0.000071745 29 6 0.000100770 0.000028330 0.000007916 30 6 0.000100593 -0.000078183 -0.000214579 31 1 0.000109613 0.000138475 -0.000113932 32 1 0.000109202 0.000015481 0.000026574 33 1 0.000044638 -0.000060798 -0.000033357 34 1 -0.000027798 -0.000110124 -0.000002585 35 1 -0.000051072 -0.000031711 -0.000041703 36 1 -0.000103320 0.000024096 -0.000068594 37 1 -0.000077458 -0.000100353 0.000061578 38 9 0.000127798 -0.000067478 0.000020626 39 9 0.000193270 0.000034874 -0.000060735 40 9 -0.000365874 -0.000116653 0.000050021 ------------------------------------------------------------------- Cartesian Forces: Max 0.001703069 RMS 0.000288900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001101179 RMS 0.000181461 Search for a local minimum. Step number 15 out of a maximum of 216 All quantities 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 12 11 13 14 15 DE= -1.78D-04 DEPred=-1.31D-04 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 6.3376D-01 5.0991D-01 Trust test= 1.36D+00 RLast= 1.70D-01 DXMaxT set to 5.10D-01 ITU= 1 1 0 -1 -1 0 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00225 0.00248 0.00417 0.00484 0.00602 Eigenvalues --- 0.00974 0.01045 0.01825 0.01881 0.02070 Eigenvalues --- 0.02676 0.02783 0.02805 0.02808 0.02818 Eigenvalues --- 0.02821 0.02830 0.02834 0.02843 0.02844 Eigenvalues --- 0.02847 0.02851 0.02853 0.02857 0.02862 Eigenvalues --- 0.02999 0.03049 0.03330 0.04542 0.04839 Eigenvalues --- 0.04972 0.05508 0.05922 0.07090 0.07705 Eigenvalues --- 0.08137 0.08559 0.09156 0.10886 0.11111 Eigenvalues --- 0.11390 0.12371 0.12855 0.15744 0.15933 Eigenvalues --- 0.15995 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16002 0.16008 0.16017 0.16084 0.16218 Eigenvalues --- 0.19258 0.21833 0.21887 0.21989 0.22009 Eigenvalues --- 0.22036 0.22788 0.23133 0.23444 0.23504 Eigenvalues --- 0.23775 0.24777 0.24977 0.25054 0.25513 Eigenvalues --- 0.27071 0.27925 0.28308 0.30005 0.30955 Eigenvalues --- 0.31886 0.31941 0.32008 0.32032 0.32057 Eigenvalues --- 0.32134 0.32212 0.32463 0.32827 0.32996 Eigenvalues --- 0.33069 0.33191 0.33201 0.33261 0.33303 Eigenvalues --- 0.33313 0.33409 0.35170 0.38117 0.38571 Eigenvalues --- 0.40211 0.44323 0.44692 0.47197 0.47974 Eigenvalues --- 0.49091 0.50223 0.50398 0.50444 0.50565 Eigenvalues --- 0.54537 0.55952 0.56051 0.56180 0.56561 Eigenvalues --- 0.56693 0.56880 0.57752 0.64845 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-1.81473524D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.29327 -0.26504 -0.02823 Iteration 1 RMS(Cart)= 0.04588109 RMS(Int)= 0.00039987 Iteration 2 RMS(Cart)= 0.00145939 RMS(Int)= 0.00000279 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83474 -0.00013 0.00020 -0.00026 -0.00006 2.83468 R2 2.56355 -0.00015 0.00001 0.00000 0.00001 2.56356 R3 2.55656 -0.00002 0.00016 0.00029 0.00045 2.55701 R4 2.55990 -0.00035 0.00030 -0.00066 -0.00036 2.55955 R5 2.63673 -0.00014 0.00004 -0.00027 -0.00022 2.63651 R6 2.64641 -0.00029 0.00032 -0.00025 0.00007 2.64648 R7 2.63541 -0.00025 0.00001 -0.00026 -0.00024 2.63517 R8 2.05162 -0.00013 0.00007 -0.00015 -0.00009 2.05154 R9 2.64809 0.00002 0.00025 0.00037 0.00062 2.64871 R10 2.04570 -0.00004 0.00002 -0.00018 -0.00017 2.04553 R11 2.65380 -0.00021 -0.00020 -0.00026 -0.00046 2.65335 R12 2.57524 0.00042 -0.00036 0.00115 0.00079 2.57603 R13 2.62178 -0.00012 0.00004 -0.00014 -0.00011 2.62167 R14 2.05095 -0.00008 0.00005 -0.00013 -0.00007 2.05088 R15 2.05052 -0.00012 0.00012 -0.00013 0.00000 2.05051 R16 2.72102 -0.00005 0.00030 -0.00049 -0.00019 2.72084 R17 2.90348 0.00030 0.00009 0.00144 0.00153 2.90501 R18 2.07898 -0.00047 0.00018 -0.00157 -0.00138 2.07760 R19 2.87236 0.00009 -0.00016 0.00060 0.00044 2.87280 R20 2.89070 0.00035 -0.00009 0.00125 0.00117 2.89186 R21 2.07602 -0.00003 -0.00003 -0.00017 -0.00021 2.07582 R22 2.07004 -0.00013 0.00015 -0.00017 -0.00001 2.07003 R23 2.76032 0.00019 -0.00003 0.00033 0.00031 2.76063 R24 2.07875 -0.00015 0.00009 -0.00035 -0.00026 2.07848 R25 2.09035 -0.00005 0.00002 -0.00022 -0.00020 2.09015 R26 2.75646 0.00000 0.00009 0.00003 0.00012 2.75658 R27 1.92613 -0.00006 0.00009 -0.00008 0.00001 1.92614 R28 2.06920 -0.00006 0.00009 -0.00002 0.00007 2.06927 R29 2.07293 -0.00016 0.00013 -0.00029 -0.00016 2.07277 R30 2.09120 -0.00001 0.00000 0.00000 -0.00001 2.09119 R31 2.64593 -0.00024 0.00014 -0.00023 -0.00009 2.64584 R32 2.64795 -0.00036 0.00022 -0.00045 -0.00022 2.64772 R33 2.63879 -0.00021 0.00008 -0.00026 -0.00018 2.63861 R34 2.05695 -0.00005 0.00011 -0.00002 0.00008 2.05703 R35 2.63705 -0.00020 0.00008 -0.00022 -0.00014 2.63691 R36 2.05391 -0.00011 0.00011 -0.00016 -0.00005 2.05386 R37 2.64020 -0.00020 0.00006 -0.00032 -0.00026 2.63993 R38 2.05356 -0.00007 0.00008 -0.00006 0.00002 2.05358 R39 2.63563 -0.00020 0.00022 -0.00007 0.00014 2.63577 R40 2.05402 -0.00011 0.00011 -0.00013 -0.00002 2.05400 R41 2.05337 -0.00018 0.00028 -0.00034 -0.00006 2.05330 A1 1.95759 0.00003 0.00041 0.00052 0.00093 1.95852 A2 1.95516 0.00007 -0.00031 0.00055 0.00024 1.95540 A3 1.95233 0.00015 -0.00035 -0.00053 -0.00088 1.95145 A4 1.86035 0.00003 -0.00038 0.00102 0.00065 1.86100 A5 1.85700 -0.00014 0.00030 -0.00073 -0.00043 1.85657 A6 1.87531 -0.00016 0.00035 -0.00088 -0.00053 1.87479 A7 2.09274 0.00028 -0.00027 0.00091 0.00065 2.09339 A8 2.10537 -0.00023 -0.00011 -0.00058 -0.00068 2.10469 A9 2.08403 -0.00005 0.00035 -0.00032 0.00002 2.08406 A10 2.10978 -0.00003 -0.00021 -0.00002 -0.00023 2.10955 A11 2.09001 -0.00001 -0.00013 -0.00011 -0.00025 2.08976 A12 2.08338 0.00004 0.00033 0.00015 0.00048 2.08386 A13 2.08557 0.00014 -0.00031 0.00058 0.00027 2.08583 A14 2.08423 -0.00013 0.00099 -0.00050 0.00049 2.08471 A15 2.11327 -0.00002 -0.00069 -0.00012 -0.00081 2.11246 A16 2.08913 -0.00020 0.00067 -0.00088 -0.00022 2.08891 A17 2.18642 -0.00012 -0.00052 0.00043 -0.00010 2.18632 A18 2.00732 0.00033 -0.00020 0.00071 0.00049 2.00781 A19 2.09977 0.00006 -0.00042 0.00038 -0.00003 2.09974 A20 2.06706 0.00007 -0.00020 0.00016 -0.00003 2.06702 A21 2.11631 -0.00012 0.00061 -0.00054 0.00007 2.11638 A22 2.09808 0.00008 -0.00008 0.00026 0.00018 2.09826 A23 2.09217 -0.00006 -0.00012 -0.00023 -0.00035 2.09182 A24 2.09289 -0.00002 0.00020 -0.00004 0.00016 2.09305 A25 2.10742 -0.00047 -0.00073 -0.00009 -0.00082 2.10659 A26 1.81821 0.00052 -0.00012 0.00438 0.00425 1.82247 A27 1.89631 0.00029 -0.00061 0.00071 0.00008 1.89639 A28 1.96057 -0.00110 0.00043 -0.00548 -0.00506 1.95550 A29 1.89837 -0.00045 0.00278 -0.00041 0.00236 1.90073 A30 1.97590 0.00082 -0.00263 0.00279 0.00016 1.97606 A31 1.91086 -0.00006 0.00027 -0.00169 -0.00141 1.90945 A32 1.99375 0.00034 -0.00035 0.00176 0.00141 1.99516 A33 1.88888 -0.00012 -0.00100 -0.00045 -0.00145 1.88743 A34 1.88718 -0.00008 0.00106 -0.00006 0.00100 1.88818 A35 1.91889 -0.00003 -0.00021 0.00107 0.00085 1.91975 A36 1.90061 -0.00014 0.00015 -0.00211 -0.00197 1.89864 A37 1.87046 0.00002 0.00043 -0.00034 0.00009 1.87055 A38 1.92482 0.00009 -0.00010 0.00047 0.00037 1.92519 A39 1.91174 -0.00002 0.00020 0.00006 0.00026 1.91199 A40 1.92446 0.00001 -0.00024 0.00039 0.00015 1.92461 A41 1.87650 -0.00011 0.00047 -0.00119 -0.00072 1.87578 A42 1.96832 0.00002 -0.00039 0.00051 0.00012 1.96844 A43 1.85558 0.00000 0.00011 -0.00033 -0.00021 1.85537 A44 1.97120 0.00004 -0.00020 -0.00021 -0.00041 1.97079 A45 1.89754 -0.00002 -0.00026 -0.00050 -0.00076 1.89678 A46 1.90198 -0.00001 -0.00015 -0.00040 -0.00055 1.90143 A47 1.91003 0.00006 -0.00009 0.00027 0.00019 1.91022 A48 1.90891 -0.00012 0.00013 -0.00079 -0.00066 1.90825 A49 1.99632 0.00012 -0.00023 0.00069 0.00046 1.99678 A50 1.87900 0.00000 0.00007 -0.00005 0.00002 1.87902 A51 1.88969 -0.00006 0.00012 -0.00012 0.00001 1.88970 A52 1.87627 0.00000 0.00001 -0.00004 -0.00004 1.87623 A53 2.10263 0.00019 0.00004 0.00044 0.00047 2.10310 A54 2.10454 -0.00026 -0.00001 -0.00037 -0.00039 2.10415 A55 2.07533 0.00007 -0.00008 0.00018 0.00010 2.07543 A56 2.10676 -0.00004 0.00010 -0.00010 0.00001 2.10677 A57 2.08782 0.00000 -0.00002 -0.00012 -0.00014 2.08768 A58 2.08860 0.00004 -0.00008 0.00021 0.00013 2.08873 A59 2.09428 -0.00001 -0.00005 -0.00002 -0.00007 2.09421 A60 2.09110 -0.00001 0.00009 -0.00003 0.00005 2.09115 A61 2.09778 0.00002 -0.00003 0.00005 0.00002 2.09779 A62 2.08869 -0.00001 0.00005 0.00005 0.00010 2.08879 A63 2.09730 0.00000 -0.00001 -0.00003 -0.00004 2.09726 A64 2.09719 0.00000 -0.00004 -0.00003 -0.00006 2.09712 A65 2.09888 -0.00002 0.00001 -0.00001 0.00000 2.09888 A66 2.09488 0.00001 0.00000 0.00006 0.00006 2.09494 A67 2.08942 0.00000 -0.00001 -0.00005 -0.00006 2.08936 A68 2.10240 -0.00001 -0.00003 -0.00011 -0.00014 2.10226 A69 2.08380 -0.00005 0.00023 0.00020 0.00043 2.08423 A70 2.09686 0.00006 -0.00020 -0.00008 -0.00028 2.09657 D1 -1.45001 -0.00007 -0.00421 -0.02205 -0.02626 -1.47627 D2 1.64239 -0.00006 -0.00491 -0.02167 -0.02658 1.61581 D3 2.74187 -0.00017 -0.00379 -0.02412 -0.02791 2.71396 D4 -0.44891 -0.00017 -0.00450 -0.02374 -0.02823 -0.47714 D5 0.63501 -0.00012 -0.00378 -0.02300 -0.02677 0.60823 D6 -2.55577 -0.00011 -0.00448 -0.02262 -0.02710 -2.58287 D7 3.09786 -0.00001 0.00025 0.00063 0.00087 3.09873 D8 -0.05093 0.00005 -0.00100 0.00276 0.00176 -0.04917 D9 0.00485 -0.00001 0.00095 0.00026 0.00121 0.00606 D10 3.13925 0.00005 -0.00029 0.00239 0.00210 3.14135 D11 -3.09796 -0.00002 0.00003 -0.00122 -0.00120 -3.09916 D12 0.05406 -0.00001 0.00049 -0.00089 -0.00040 0.05366 D13 -0.00531 0.00000 -0.00069 -0.00081 -0.00150 -0.00681 D14 -3.13648 0.00000 -0.00022 -0.00048 -0.00070 -3.13718 D15 -0.00165 0.00006 -0.00138 0.00192 0.00054 -0.00111 D16 -3.12671 0.00011 -0.00071 0.00466 0.00395 -3.12276 D17 -3.13607 0.00000 -0.00014 -0.00021 -0.00034 -3.13641 D18 0.02205 0.00005 0.00053 0.00254 0.00307 0.02512 D19 -0.00111 -0.00010 0.00152 -0.00352 -0.00200 -0.00311 D20 3.11214 0.00019 -0.00111 0.00824 0.00714 3.11927 D21 3.12366 -0.00016 0.00086 -0.00632 -0.00545 3.11821 D22 -0.04627 0.00014 -0.00177 0.00545 0.00368 -0.04259 D23 0.00063 0.00009 -0.00128 0.00300 0.00172 0.00235 D24 3.13191 0.00008 -0.00120 0.00269 0.00149 3.13340 D25 -3.11543 -0.00016 0.00109 -0.00760 -0.00650 -3.12193 D26 0.01585 -0.00018 0.00117 -0.00791 -0.00673 0.00911 D27 -0.01699 -0.00040 -0.01905 -0.04235 -0.06140 -0.07839 D28 3.09743 -0.00013 -0.02156 -0.03109 -0.05265 3.04478 D29 0.00261 -0.00004 0.00086 -0.00082 0.00004 0.00264 D30 3.13376 -0.00004 0.00039 -0.00115 -0.00076 3.13300 D31 -3.12838 -0.00003 0.00078 -0.00051 0.00028 -3.12810 D32 0.00278 -0.00003 0.00032 -0.00084 -0.00052 0.00226 D33 -2.85555 0.00050 0.01951 0.03250 0.05200 -2.80355 D34 -0.83417 0.00037 0.02235 0.03451 0.05687 -0.77730 D35 1.28257 -0.00021 0.02256 0.02934 0.05191 1.33448 D36 3.02459 0.00025 0.00191 -0.00283 -0.00092 3.02367 D37 -1.11494 0.00036 0.00064 -0.00058 0.00006 -1.11488 D38 0.90569 0.00027 0.00118 -0.00125 -0.00006 0.90563 D39 1.00465 -0.00014 0.00144 -0.00564 -0.00420 1.00044 D40 -3.13488 -0.00003 0.00018 -0.00340 -0.00322 -3.13811 D41 -1.11426 -0.00012 0.00072 -0.00406 -0.00335 -1.11760 D42 -1.12360 -0.00028 0.00084 -0.00505 -0.00421 -1.12781 D43 1.02005 -0.00018 -0.00042 -0.00281 -0.00323 1.01683 D44 3.04068 -0.00026 0.00012 -0.00347 -0.00335 3.03733 D45 -2.47661 0.00035 -0.00278 0.01228 0.00949 -2.46711 D46 0.70528 0.00023 -0.00125 0.00500 0.00375 0.70903 D47 1.75302 -0.00011 -0.00111 0.00856 0.00745 1.76046 D48 -1.34828 -0.00024 0.00043 0.00128 0.00170 -1.34657 D49 -0.36822 -0.00005 -0.00309 0.00841 0.00533 -0.36290 D50 2.81367 -0.00017 -0.00155 0.00113 -0.00042 2.81325 D51 -3.06478 0.00010 -0.00358 0.01385 0.01026 -3.05452 D52 -1.00289 0.00001 -0.00295 0.01271 0.00976 -0.99313 D53 1.03329 0.00000 -0.00284 0.01258 0.00974 1.04303 D54 1.09115 0.00003 -0.00187 0.01238 0.01051 1.10165 D55 -3.13015 -0.00005 -0.00124 0.01124 0.01000 -3.12014 D56 -1.09397 -0.00006 -0.00112 0.01111 0.00998 -1.08399 D57 -0.95330 0.00011 -0.00236 0.01341 0.01105 -0.94225 D58 1.10859 0.00003 -0.00172 0.01227 0.01055 1.11914 D59 -3.13842 0.00002 -0.00161 0.01214 0.01053 -3.12789 D60 -3.13260 -0.00004 0.00165 -0.00079 0.00086 -3.13174 D61 -1.01931 -0.00004 0.00114 -0.00178 -0.00064 -1.01996 D62 1.06718 -0.00001 0.00118 -0.00042 0.00077 1.06794 D63 -3.10273 -0.00001 0.00068 -0.00141 -0.00073 -3.10345 D64 -0.97267 0.00005 0.00097 0.00045 0.00142 -0.97125 D65 1.14061 0.00005 0.00047 -0.00055 -0.00008 1.14053 D66 3.06887 0.00005 0.00182 0.00448 0.00630 3.07517 D67 -1.15981 0.00001 0.00193 0.00412 0.00605 -1.15377 D68 0.94543 0.00000 0.00188 0.00395 0.00583 0.95125 D69 0.95811 0.00006 0.00238 0.00554 0.00792 0.96603 D70 3.01261 0.00002 0.00249 0.00517 0.00767 3.02028 D71 -1.16534 0.00001 0.00245 0.00501 0.00745 -1.15789 D72 -3.09825 -0.00002 -0.00007 -0.00410 -0.00417 -3.10242 D73 0.04534 -0.00002 -0.00138 -0.00468 -0.00605 0.03929 D74 0.00371 0.00010 -0.00157 0.00305 0.00148 0.00518 D75 -3.13588 0.00009 -0.00289 0.00247 -0.00041 -3.13629 D76 3.10446 0.00001 0.00024 0.00338 0.00361 3.10807 D77 -0.05431 0.00002 0.00014 0.00375 0.00389 -0.05041 D78 0.00254 -0.00011 0.00175 -0.00380 -0.00205 0.00049 D79 3.12696 -0.00011 0.00165 -0.00342 -0.00177 3.12519 D80 -0.00619 -0.00002 0.00025 -0.00068 -0.00043 -0.00662 D81 -3.14002 -0.00001 -0.00010 -0.00048 -0.00057 -3.14059 D82 3.13340 -0.00001 0.00156 -0.00010 0.00146 3.13486 D83 -0.00043 -0.00001 0.00121 0.00010 0.00132 0.00089 D84 0.00237 -0.00004 0.00092 -0.00098 -0.00006 0.00231 D85 -3.13478 0.00001 0.00030 0.00059 0.00089 -3.13389 D86 3.13617 -0.00005 0.00127 -0.00119 0.00008 3.13625 D87 -0.00098 0.00000 0.00065 0.00039 0.00104 0.00005 D88 0.00384 0.00002 -0.00075 0.00023 -0.00052 0.00333 D89 -3.13493 0.00003 -0.00087 0.00081 -0.00006 -3.13499 D90 3.14100 -0.00003 -0.00013 -0.00134 -0.00147 3.13953 D91 0.00223 -0.00002 -0.00025 -0.00077 -0.00102 0.00122 D92 -0.00634 0.00005 -0.00060 0.00219 0.00159 -0.00474 D93 -3.13062 0.00005 -0.00051 0.00181 0.00130 -3.12932 D94 3.13244 0.00004 -0.00048 0.00162 0.00114 3.13358 D95 0.00816 0.00004 -0.00039 0.00123 0.00085 0.00900 Item Value Threshold Converged? Maximum Force 0.001101 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.247913 0.001800 NO RMS Displacement 0.045985 0.001200 NO Predicted change in Energy=-5.879502D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.148531 -0.589058 -0.070359 2 6 0 -0.101235 -0.428862 1.420363 3 6 0 0.345152 0.769527 1.978152 4 6 0 0.349191 0.957856 3.359842 5 6 0 -0.102636 -0.070596 4.198131 6 6 0 -0.556931 -1.275296 3.637964 7 6 0 -0.557316 -1.451213 2.261833 8 1 0 -0.902254 -2.387728 1.835966 9 1 0 -0.894950 -2.060793 4.306222 10 8 0 -0.126579 -0.022497 5.560250 11 6 0 0.422044 1.106416 6.265660 12 6 0 0.661414 0.586758 7.692492 13 6 0 1.400284 1.568313 8.604887 14 7 0 1.684705 0.945176 9.895206 15 6 0 2.378592 1.838139 10.816620 16 1 0 2.502314 1.339658 11.783708 17 1 0 3.379357 2.057781 10.425038 18 1 0 1.868488 2.805188 10.987498 19 1 0 0.804363 0.652822 10.317628 20 1 0 2.364021 1.839819 8.149647 21 1 0 0.826194 2.508845 8.700722 22 1 0 -0.312287 0.327535 8.129937 23 1 0 1.242965 -0.339150 7.626027 24 1 0 1.390170 1.366532 5.814226 25 6 0 -0.499875 2.314103 6.214409 26 6 0 0.025729 3.603631 6.068841 27 6 0 -0.813298 4.719726 6.067979 28 6 0 -2.192207 4.555811 6.205314 29 6 0 -2.725599 3.272340 6.345980 30 6 0 -1.885427 2.159016 6.353388 31 1 0 -2.303554 1.160934 6.451462 32 1 0 -3.799389 3.137593 6.447178 33 1 0 -2.848489 5.421937 6.197835 34 1 0 -0.389788 5.714050 5.953018 35 1 0 1.100057 3.736955 5.955044 36 1 0 0.683915 1.903289 3.767045 37 1 0 0.700049 1.565507 1.330812 38 9 0 -1.293119 -0.093040 -0.603456 39 9 0 -0.078443 -1.887703 -0.443877 40 9 0 0.870345 0.063468 -0.679169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500050 0.000000 3 C 2.507164 1.395180 0.000000 4 C 3.795648 2.426407 1.394472 0.000000 5 C 4.300106 2.800777 2.415498 1.401638 0.000000 6 C 3.793332 2.416995 2.783887 2.425979 1.404091 7 C 2.519828 1.400458 2.413837 2.798390 2.421174 8 H 2.727157 2.156737 3.397720 3.883458 3.404161 9 H 4.677350 3.409012 3.868911 3.399377 2.144837 10 O 5.659083 4.159861 3.698818 2.455452 1.363178 11 C 6.583716 5.109580 4.301411 2.910525 2.436252 12 C 7.893060 6.399431 5.726003 4.359708 3.636818 13 C 9.072649 7.606620 6.757587 5.384046 4.936020 14 N 10.248274 8.769295 8.031501 6.670438 6.056653 15 C 11.436955 9.978902 9.132104 7.777976 7.321486 16 H 12.299016 10.830746 10.056208 8.703058 8.143436 17 H 11.384423 9.969057 9.067297 7.765870 7.445041 18 H 11.741612 10.289264 9.361238 7.993875 7.632232 19 H 10.505262 9.008412 8.352925 6.979328 6.228501 20 H 8.932013 7.517158 6.580935 5.270639 5.034736 21 H 9.353018 7.905307 6.960573 5.581944 5.271582 22 H 8.252987 6.755373 6.202583 4.856816 3.957468 23 H 7.825156 6.350212 5.825266 4.547680 3.692321 24 H 6.389074 4.975315 4.020440 2.697156 2.627845 25 C 6.931817 5.537658 4.587555 3.272442 3.148010 26 C 7.436314 6.155117 4.986773 3.800451 4.125043 27 C 8.142745 6.972470 5.802824 4.778814 5.191200 28 C 8.368414 7.219065 6.216352 5.244111 5.458822 29 C 7.919664 6.696857 5.896737 4.871160 4.761136 30 C 7.199530 5.849376 5.103808 3.923981 3.576961 31 H 7.088071 5.717484 5.213382 4.078776 3.382042 32 H 8.348351 7.187824 6.538895 5.611917 5.386712 33 H 9.094618 8.037630 7.046274 6.181212 6.458052 34 H 8.721722 7.639607 6.386548 5.467361 6.051794 35 H 7.521890 6.273792 5.019082 3.875857 4.362415 36 H 4.650852 3.400339 2.144834 1.082450 2.168114 37 H 2.706569 2.151182 1.085626 2.146929 3.397448 38 F 1.356580 2.372594 3.176893 4.416933 4.947018 39 F 1.353111 2.367304 3.620294 4.769524 4.985048 40 F 1.354455 2.365246 2.799233 4.169549 4.975211 6 7 8 9 10 6 C 0.000000 7 C 1.387329 0.000000 8 H 2.145682 1.085084 0.000000 9 H 1.085279 2.159887 2.491807 0.000000 10 O 2.334500 3.620265 4.479540 2.513490 0.000000 11 C 3.679094 4.850901 5.795257 3.950327 1.439804 12 C 4.625019 5.927114 6.752149 4.571501 2.353419 13 C 6.048729 7.292741 8.171306 6.075939 3.759229 14 N 7.007746 8.308895 9.096811 6.850345 4.796769 15 C 8.357265 9.624125 10.453423 8.264565 6.112878 16 H 9.085709 10.383467 11.155360 8.889166 6.891877 17 H 8.524560 9.718454 10.576715 8.524803 6.347071 18 H 8.749209 10.006932 10.880897 8.715148 6.436701 19 H 7.084396 8.436644 9.170392 6.810901 4.894421 20 H 6.212180 7.350609 8.270628 6.372408 4.046763 21 H 6.470261 7.684755 8.607488 6.569290 4.144640 22 H 4.775640 6.136662 6.880028 4.545812 2.600058 23 H 4.474443 5.766479 6.505647 4.307650 2.498671 24 H 3.937838 4.934762 5.930955 4.386617 2.072301 25 C 4.418723 5.459282 6.437382 4.789257 2.454990 26 C 5.482023 6.354895 7.394239 6.003347 3.664787 27 C 6.473869 7.254844 8.272470 7.006132 4.818512 28 C 6.577783 7.369413 8.304693 7.004918 5.063974 29 C 5.719919 6.610118 7.463323 5.996182 4.269454 30 C 4.575252 5.615911 6.484336 4.793613 2.912321 31 H 4.111166 5.236951 5.988276 4.118950 2.633247 32 H 6.154576 7.006089 7.757953 6.327928 4.925682 33 H 7.527091 8.245106 9.154485 7.961517 6.120226 34 H 7.364670 8.061879 9.102282 7.963373 5.755998 35 H 5.765165 6.580561 7.647732 6.349217 3.974164 36 H 3.414639 3.880592 4.965665 4.300868 2.753386 37 H 3.869510 3.398288 4.295419 4.954507 4.592735 38 F 4.464229 3.255137 3.371816 5.304293 6.273520 39 F 4.155168 2.782213 2.475151 4.822871 6.287356 40 F 4.739941 3.603050 3.934003 5.699375 6.319145 11 12 13 14 15 11 C 0.000000 12 C 1.537267 0.000000 13 C 2.577263 1.530309 0.000000 14 N 3.846286 2.455105 1.460862 0.000000 15 C 5.007468 3.778205 2.433445 1.458720 0.000000 16 H 5.901760 4.549046 3.372188 2.095361 1.095011 17 H 5.191456 4.125280 2.732994 2.095341 1.096864 18 H 5.222430 4.151569 2.725052 2.164837 1.106611 19 H 4.095163 2.629855 2.031434 1.019271 2.032773 20 H 2.803313 2.162875 1.099886 2.075773 2.667014 21 H 2.838956 2.176718 1.106058 2.146834 2.708655 22 H 2.149749 1.098475 2.167488 2.735989 4.091579 23 H 2.148062 1.095411 2.149728 2.644580 4.026179 24 H 1.099419 2.160328 2.797966 4.113234 5.120873 25 C 1.520220 2.552850 3.143436 4.493842 5.449078 26 C 2.536116 3.484517 3.530362 4.945772 5.585189 27 C 3.823762 4.679235 4.611643 5.927471 6.406348 28 C 4.328542 5.109622 5.252532 6.456194 7.038614 29 C 3.821693 4.527395 5.002927 6.120743 6.935151 30 C 2.537732 3.278962 4.026670 5.173367 6.181040 31 H 2.732468 3.265098 4.303674 5.273722 6.437057 32 H 4.688190 5.287374 5.844223 6.838924 7.677764 33 H 5.415229 6.158926 6.220642 7.366260 7.842140 34 H 4.689041 5.515425 5.236784 6.525836 6.807440 35 H 2.734213 3.624207 3.437269 4.864230 5.373554 36 H 2.635652 4.140398 4.902052 6.282828 7.250702 37 H 4.963948 6.436646 7.307702 8.643102 9.637032 38 F 7.180894 8.550150 9.736945 10.962082 12.150270 39 F 7.364315 8.536442 9.798511 10.864186 12.112709 40 F 7.037000 8.390602 9.420143 10.642275 11.729341 16 17 18 19 20 16 H 0.000000 17 H 1.769432 0.000000 18 H 1.784226 1.776993 0.000000 19 H 2.346097 2.935309 2.492743 0.000000 20 H 3.670924 2.501163 3.038238 2.922608 0.000000 21 H 3.698807 3.113738 2.530521 2.461643 1.765274 22 H 4.721908 4.678619 4.365799 2.477643 3.074088 23 H 4.657324 4.259567 4.645172 2.901913 2.505763 24 H 6.072257 5.068952 5.390850 4.597085 2.574214 25 C 6.401544 5.730928 5.350951 4.614899 3.488838 26 C 6.627122 5.710773 5.312858 5.231227 3.592826 27 C 7.422108 6.606684 5.921072 6.100496 4.766819 28 C 7.968729 7.422166 6.513310 6.412790 5.649448 29 C 7.786862 7.442067 6.547332 5.924230 5.586553 30 C 7.029366 6.656315 5.998699 5.021831 4.624526 31 H 7.180609 6.992075 6.378489 4.986438 5.013081 32 H 8.451188 8.277908 7.269789 6.507611 6.524588 33 H 8.746317 8.244565 7.213745 7.284262 6.619018 34 H 7.841970 6.897370 6.237570 6.789098 5.236250 35 H 6.456522 5.291095 5.175352 5.350837 3.164335 36 H 8.239608 7.184577 7.372352 6.669956 4.694037 37 H 10.609533 9.493470 9.805796 9.033645 7.024284 38 F 13.034560 12.169048 12.359033 11.145664 9.681293 39 F 12.906975 12.068825 12.509600 11.092502 9.680326 40 F 12.633894 11.557501 12.025990 11.012776 9.128773 21 22 23 24 25 21 H 0.000000 22 H 2.525876 0.000000 23 H 3.072417 1.765561 0.000000 24 H 3.155125 3.056205 2.492719 0.000000 25 C 2.824559 2.766023 3.474177 2.151815 0.000000 26 C 2.960760 3.885250 4.410444 2.632706 1.400118 27 C 3.808840 4.877911 5.678729 4.020395 2.430370 28 C 4.419036 5.011645 6.146502 4.812263 2.808795 29 C 4.329315 4.204575 5.516420 4.566665 2.426804 30 C 3.603505 2.997535 4.200867 3.412955 1.401115 31 H 4.083058 2.734405 4.025873 3.753923 2.153893 32 H 5.183609 4.784138 6.237208 5.519856 3.408682 33 H 5.315434 6.009847 7.209012 5.878749 3.895496 34 H 4.393384 5.810294 6.488919 4.699832 3.411756 35 H 3.020266 4.283575 4.407635 2.392259 2.156748 36 H 4.972737 4.744496 4.498090 2.231110 2.749494 37 H 7.431109 6.984661 6.599410 4.540579 5.084263 38 F 9.890856 8.798355 8.614910 7.107533 7.273710 39 F 10.186840 8.858456 8.322709 7.204909 7.884514 40 F 9.693512 8.892058 8.323295 6.643220 7.379992 26 27 28 29 30 26 C 0.000000 27 C 1.396294 0.000000 28 C 2.417543 1.395392 0.000000 29 C 2.785026 2.414354 1.396993 0.000000 30 C 2.412550 2.790726 2.420881 1.394789 0.000000 31 H 3.396871 3.877231 3.405610 2.155757 1.086562 32 H 3.871932 3.400540 2.157052 1.086932 2.151665 33 H 3.403528 2.156841 1.086708 2.158197 3.405633 34 H 2.154051 1.086856 2.157287 3.401820 3.877563 35 H 1.088533 2.153955 3.401788 3.873544 3.400248 36 H 2.936432 3.932971 4.610110 4.488875 3.654598 37 H 5.201689 5.888979 6.408419 6.308745 5.680071 38 F 7.741078 8.240206 8.293343 7.853181 7.336230 39 F 8.519454 9.306042 9.497296 8.929482 8.114428 40 F 7.666927 8.368955 8.772485 8.519413 7.838524 31 32 33 34 35 31 H 0.000000 32 H 2.478855 0.000000 33 H 4.303188 2.486888 0.000000 34 H 4.964052 4.302058 2.488066 0.000000 35 H 4.297312 4.960444 4.299898 2.475590 0.000000 36 H 4.084380 5.367181 5.546846 4.522523 2.884934 37 H 5.950325 6.992395 7.152068 6.305786 5.124325 38 F 7.236387 8.150449 8.893352 8.804865 7.963044 39 F 7.860726 9.305143 10.257501 9.940013 8.600688 40 F 7.881876 9.057675 9.478191 8.803574 7.586834 36 37 38 39 40 36 H 0.000000 37 H 2.459591 0.000000 38 F 5.195697 3.234948 0.000000 39 F 5.717051 3.959827 2.172952 0.000000 40 F 4.815446 2.514984 2.170439 2.182346 0.000000 Stoichiometry C17H18F3NO Framework group C1[X(C17H18F3NO)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.929839 -0.182035 0.316926 2 6 0 3.470605 -0.409294 0.053984 3 6 0 2.514707 0.151241 0.901678 4 6 0 1.152686 -0.005049 0.646678 5 6 0 0.739872 -0.733965 -0.477091 6 6 0 1.700768 -1.294354 -1.333896 7 6 0 3.053179 -1.131650 -1.070846 8 1 0 3.790408 -1.574150 -1.732732 9 1 0 1.358503 -1.861289 -2.193704 10 8 0 -0.555433 -0.979879 -0.823451 11 6 0 -1.636545 -0.565381 0.032367 12 6 0 -2.830396 -1.423813 -0.415966 13 6 0 -4.074886 -1.280468 0.462977 14 7 0 -5.110438 -2.216436 0.032031 15 6 0 -6.330492 -2.118563 0.825601 16 1 0 -7.088467 -2.792930 0.413593 17 1 0 -6.122066 -2.440381 1.853270 18 1 0 -6.762366 -1.100985 0.876674 19 1 0 -5.334736 -2.028222 -0.944279 20 1 0 -3.820248 -1.526201 1.504382 21 1 0 -4.421840 -0.230246 0.467667 22 1 0 -3.071426 -1.158774 -1.454381 23 1 0 -2.516517 -2.473290 -0.414513 24 1 0 -1.382151 -0.823432 1.070354 25 6 0 -1.901741 0.928278 -0.066241 26 6 0 -2.232583 1.668130 1.075466 27 6 0 -2.522567 3.030834 0.982822 28 6 0 -2.476624 3.671042 -0.256186 29 6 0 -2.142462 2.941530 -1.399750 30 6 0 -1.859644 1.578909 -1.306414 31 1 0 -1.588846 1.016014 -2.195478 32 1 0 -2.098955 3.435754 -2.366845 33 1 0 -2.694797 4.733027 -0.330508 34 1 0 -2.776722 3.591347 1.878638 35 1 0 -2.263816 1.175229 2.045507 36 1 0 0.431005 0.454449 1.309804 37 1 0 2.832374 0.712060 1.775265 38 9 0 5.370276 0.987069 -0.211772 39 9 0 5.699570 -1.160787 -0.212665 40 9 0 5.199587 -0.126977 1.643106 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4797155 0.1151688 0.1019835 Standard basis: 6-31G(d) (6D, 7F) There are 366 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 688 primitive gaussians, 366 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1745.0566068461 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 4.09D-04 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-13362/379055/Gau-16304.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.003849 -0.000705 -0.003455 Ang= -0.60 deg. ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Petite list 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1088.14214239 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000256166 0.000157848 0.000012265 2 6 -0.000214254 0.000128797 -0.000025121 3 6 0.000310762 -0.000017221 0.000122409 4 6 -0.000395540 -0.000238640 0.000181308 5 6 0.000730698 -0.000119164 0.000021114 6 6 -0.000124846 0.000121246 -0.000114891 7 6 -0.000139971 0.000161173 -0.000159560 8 1 0.000068294 0.000018981 0.000041183 9 1 0.000011591 -0.000032054 -0.000116348 10 8 -0.000849194 0.000194318 0.000134311 11 6 0.000495776 -0.000224018 0.000430039 12 6 0.000436567 -0.000111799 -0.000446722 13 6 -0.000143114 0.000217768 -0.000139138 14 7 0.000021976 -0.000096934 0.000090984 15 6 0.000040854 0.000025069 0.000040255 16 1 0.000015788 0.000052957 -0.000068764 17 1 -0.000107364 -0.000045336 0.000029057 18 1 0.000043422 -0.000021420 0.000013884 19 1 0.000035085 -0.000024585 0.000001401 20 1 -0.000063946 -0.000077500 -0.000001973 21 1 0.000014148 0.000070515 -0.000051691 22 1 0.000029728 -0.000108778 0.000132309 23 1 -0.000120336 0.000051547 -0.000084445 24 1 -0.000018229 0.000047087 0.000362126 25 6 -0.000242542 0.000269429 -0.000339046 26 6 -0.000070538 -0.000006798 0.000073263 27 6 -0.000103614 0.000005920 0.000030557 28 6 0.000067661 0.000017532 0.000013917 29 6 0.000114923 -0.000149115 -0.000021464 30 6 -0.000030306 0.000014374 -0.000092512 31 1 0.000155171 0.000112113 -0.000141834 32 1 0.000096338 0.000019166 0.000006262 33 1 0.000051368 -0.000053409 0.000015363 34 1 -0.000026216 -0.000089347 -0.000020557 35 1 -0.000066448 -0.000034111 -0.000098762 36 1 -0.000013482 0.000125696 -0.000048795 37 1 -0.000069879 -0.000099116 0.000114586 38 9 0.000064139 -0.000334518 0.000158993 39 9 -0.000082755 0.000174033 0.000032037 40 9 -0.000177881 -0.000101706 -0.000086001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000849194 RMS 0.000180040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000776716 RMS 0.000155413 Search for a local minimum. Step number 16 out of a maximum of 216 All quantities 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 12 11 13 14 15 16 DE= -7.80D-05 DEPred=-5.88D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 8.5756D-01 4.4015D-01 Trust test= 1.33D+00 RLast= 1.47D-01 DXMaxT set to 5.10D-01 ITU= 1 1 1 0 -1 -1 0 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00226 0.00240 0.00320 0.00498 0.00675 Eigenvalues --- 0.00975 0.01047 0.01872 0.01884 0.02202 Eigenvalues --- 0.02687 0.02781 0.02805 0.02811 0.02820 Eigenvalues --- 0.02823 0.02830 0.02834 0.02844 0.02844 Eigenvalues --- 0.02850 0.02852 0.02853 0.02857 0.02866 Eigenvalues --- 0.03012 0.03077 0.03322 0.04544 0.04837 Eigenvalues --- 0.04994 0.05508 0.05962 0.07087 0.07707 Eigenvalues --- 0.08214 0.08577 0.09170 0.10980 0.11106 Eigenvalues --- 0.11512 0.12533 0.12870 0.15767 0.15945 Eigenvalues --- 0.15996 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16009 0.16022 0.16088 0.16228 Eigenvalues --- 0.19024 0.21872 0.21884 0.22002 0.22015 Eigenvalues --- 0.22443 0.22488 0.23026 0.23444 0.23516 Eigenvalues --- 0.23790 0.24719 0.24968 0.25070 0.25602 Eigenvalues --- 0.26844 0.28014 0.28637 0.30062 0.31036 Eigenvalues --- 0.31888 0.31942 0.32009 0.32041 0.32059 Eigenvalues --- 0.32141 0.32219 0.32505 0.32771 0.32997 Eigenvalues --- 0.33069 0.33191 0.33202 0.33270 0.33300 Eigenvalues --- 0.33316 0.33404 0.35271 0.38144 0.38556 Eigenvalues --- 0.40009 0.43677 0.44358 0.47209 0.47991 Eigenvalues --- 0.49250 0.50238 0.50422 0.50466 0.50575 Eigenvalues --- 0.54228 0.55940 0.56065 0.56218 0.56554 Eigenvalues --- 0.56701 0.56876 0.57317 0.65272 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-1.05303250D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.23861 -0.24619 -0.00442 0.01199 Iteration 1 RMS(Cart)= 0.01230226 RMS(Int)= 0.00011013 Iteration 2 RMS(Cart)= 0.00027246 RMS(Int)= 0.00000210 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83468 -0.00011 -0.00003 -0.00007 -0.00010 2.83458 R2 2.56356 -0.00024 0.00001 -0.00046 -0.00045 2.56311 R3 2.55701 -0.00018 0.00010 -0.00018 -0.00008 2.55693 R4 2.55955 -0.00014 -0.00009 -0.00025 -0.00033 2.55922 R5 2.63651 -0.00004 -0.00006 -0.00001 -0.00007 2.63643 R6 2.64648 -0.00024 0.00000 -0.00019 -0.00019 2.64629 R7 2.63517 -0.00010 -0.00006 -0.00008 -0.00014 2.63503 R8 2.05154 -0.00016 -0.00002 -0.00037 -0.00039 2.05114 R9 2.64871 -0.00028 0.00014 -0.00028 -0.00013 2.64858 R10 2.04553 0.00009 -0.00006 0.00029 0.00023 2.04576 R11 2.65335 0.00000 -0.00009 -0.00013 -0.00021 2.65313 R12 2.57603 -0.00013 0.00016 0.00017 0.00033 2.57636 R13 2.62167 -0.00012 -0.00004 0.00001 -0.00004 2.62164 R14 2.05088 -0.00005 -0.00001 -0.00011 -0.00013 2.05075 R15 2.05051 -0.00005 -0.00001 -0.00002 -0.00003 2.05048 R16 2.72084 -0.00001 -0.00010 0.00071 0.00061 2.72144 R17 2.90501 -0.00039 0.00037 -0.00165 -0.00128 2.90373 R18 2.07760 -0.00015 -0.00035 -0.00040 -0.00075 2.07685 R19 2.87280 0.00014 0.00012 0.00037 0.00049 2.87329 R20 2.89186 -0.00006 0.00029 -0.00048 -0.00020 2.89167 R21 2.07582 0.00005 -0.00005 0.00019 0.00014 2.07595 R22 2.07003 -0.00010 -0.00001 -0.00017 -0.00018 2.06984 R23 2.76063 0.00015 0.00008 0.00031 0.00039 2.76102 R24 2.07848 -0.00008 -0.00007 -0.00011 -0.00017 2.07831 R25 2.09015 0.00005 -0.00005 0.00022 0.00017 2.09031 R26 2.75658 0.00001 0.00002 0.00010 0.00012 2.75671 R27 1.92614 -0.00002 0.00000 0.00003 0.00003 1.92617 R28 2.06927 -0.00008 0.00001 -0.00017 -0.00016 2.06911 R29 2.07277 -0.00012 -0.00004 -0.00023 -0.00027 2.07250 R30 2.09119 -0.00003 0.00000 -0.00012 -0.00012 2.09107 R31 2.64584 -0.00014 -0.00003 -0.00011 -0.00014 2.64570 R32 2.64772 -0.00031 -0.00008 -0.00032 -0.00039 2.64733 R33 2.63861 -0.00007 -0.00005 0.00006 0.00001 2.63862 R34 2.05703 -0.00006 0.00002 -0.00011 -0.00009 2.05694 R35 2.63691 -0.00016 -0.00004 -0.00016 -0.00020 2.63671 R36 2.05386 -0.00009 -0.00002 -0.00015 -0.00017 2.05369 R37 2.63993 -0.00006 -0.00007 0.00002 -0.00005 2.63988 R38 2.05358 -0.00007 0.00000 -0.00013 -0.00013 2.05345 R39 2.63577 -0.00025 0.00002 -0.00027 -0.00025 2.63552 R40 2.05400 -0.00010 -0.00001 -0.00017 -0.00018 2.05383 R41 2.05330 -0.00018 -0.00003 -0.00035 -0.00038 2.05293 A1 1.95852 -0.00015 0.00020 -0.00071 -0.00051 1.95801 A2 1.95540 -0.00007 0.00006 -0.00066 -0.00060 1.95480 A3 1.95145 0.00040 -0.00018 0.00177 0.00158 1.95303 A4 1.86100 -0.00014 0.00018 -0.00172 -0.00154 1.85946 A5 1.85657 0.00003 -0.00012 0.00103 0.00091 1.85748 A6 1.87479 -0.00008 -0.00014 0.00026 0.00011 1.87490 A7 2.09339 0.00044 0.00016 0.00174 0.00190 2.09529 A8 2.10469 -0.00040 -0.00013 -0.00185 -0.00199 2.10270 A9 2.08406 -0.00004 -0.00003 0.00006 0.00003 2.08408 A10 2.10955 -0.00001 -0.00002 -0.00030 -0.00032 2.10923 A11 2.08976 0.00003 -0.00006 0.00009 0.00003 2.08980 A12 2.08386 -0.00002 0.00008 0.00021 0.00029 2.08415 A13 2.08583 0.00007 0.00007 0.00027 0.00034 2.08618 A14 2.08471 -0.00012 0.00000 -0.00005 -0.00006 2.08466 A15 2.11246 0.00005 -0.00009 -0.00023 -0.00031 2.11215 A16 2.08891 -0.00006 -0.00011 0.00003 -0.00008 2.08883 A17 2.18632 -0.00031 0.00018 -0.00177 -0.00161 2.18471 A18 2.00781 0.00038 -0.00003 0.00183 0.00179 2.00960 A19 2.09974 0.00000 0.00003 -0.00021 -0.00018 2.09955 A20 2.06702 0.00011 0.00000 0.00055 0.00055 2.06757 A21 2.11638 -0.00011 -0.00003 -0.00034 -0.00036 2.11601 A22 2.09826 0.00005 0.00006 0.00016 0.00021 2.09847 A23 2.09182 -0.00001 -0.00008 -0.00005 -0.00013 2.09169 A24 2.09305 -0.00004 0.00002 -0.00011 -0.00009 2.09296 A25 2.10659 -0.00077 -0.00001 -0.00274 -0.00275 2.10385 A26 1.82247 0.00007 0.00096 0.00100 0.00197 1.82444 A27 1.89639 0.00035 0.00018 0.00245 0.00263 1.89901 A28 1.95550 -0.00068 -0.00129 -0.00281 -0.00410 1.95140 A29 1.90073 -0.00045 0.00036 -0.00134 -0.00098 1.89975 A30 1.97606 0.00078 0.00020 0.00135 0.00155 1.97762 A31 1.90945 -0.00007 -0.00033 -0.00051 -0.00084 1.90861 A32 1.99516 -0.00027 0.00037 -0.00194 -0.00157 1.99359 A33 1.88743 0.00020 -0.00031 0.00107 0.00076 1.88819 A34 1.88818 -0.00002 0.00019 0.00009 0.00028 1.88846 A35 1.91975 -0.00002 0.00022 -0.00051 -0.00029 1.91946 A36 1.89864 0.00019 -0.00049 0.00144 0.00096 1.89960 A37 1.87055 -0.00008 0.00000 -0.00004 -0.00005 1.87051 A38 1.92519 -0.00003 0.00009 -0.00016 -0.00007 1.92511 A39 1.91199 -0.00005 0.00005 -0.00063 -0.00058 1.91142 A40 1.92461 0.00002 0.00006 0.00008 0.00014 1.92475 A41 1.87578 0.00001 -0.00019 0.00022 0.00003 1.87581 A42 1.96844 0.00005 0.00005 0.00044 0.00048 1.96892 A43 1.85537 0.00000 -0.00006 0.00002 -0.00003 1.85533 A44 1.97079 -0.00002 -0.00009 -0.00027 -0.00036 1.97044 A45 1.89678 0.00003 -0.00016 0.00014 -0.00001 1.89677 A46 1.90143 0.00001 -0.00012 0.00005 -0.00007 1.90137 A47 1.91022 0.00003 0.00005 0.00009 0.00014 1.91035 A48 1.90825 -0.00005 -0.00016 -0.00022 -0.00038 1.90787 A49 1.99678 0.00005 0.00012 0.00015 0.00028 1.99706 A50 1.87902 -0.00001 0.00000 -0.00008 -0.00008 1.87894 A51 1.88970 -0.00003 -0.00001 0.00007 0.00006 1.88976 A52 1.87623 0.00000 -0.00001 -0.00003 -0.00004 1.87620 A53 2.10310 0.00025 0.00012 0.00099 0.00111 2.10420 A54 2.10415 -0.00029 -0.00011 -0.00104 -0.00115 2.10301 A55 2.07543 0.00005 0.00004 0.00010 0.00013 2.07556 A56 2.10677 -0.00004 -0.00001 -0.00010 -0.00011 2.10666 A57 2.08768 0.00000 -0.00003 -0.00013 -0.00015 2.08753 A58 2.08873 0.00004 0.00003 0.00023 0.00026 2.08899 A59 2.09421 -0.00002 -0.00001 -0.00002 -0.00003 2.09418 A60 2.09115 0.00000 0.00001 -0.00002 -0.00001 2.09114 A61 2.09779 0.00002 0.00001 0.00004 0.00004 2.09784 A62 2.08879 -0.00002 0.00002 -0.00001 0.00001 2.08880 A63 2.09726 0.00000 -0.00001 -0.00003 -0.00004 2.09722 A64 2.09712 0.00002 -0.00001 0.00004 0.00003 2.09715 A65 2.09888 0.00000 0.00000 0.00000 0.00000 2.09888 A66 2.09494 -0.00001 0.00002 -0.00006 -0.00005 2.09489 A67 2.08936 0.00000 -0.00002 0.00007 0.00005 2.08941 A68 2.10226 0.00003 -0.00004 0.00004 0.00000 2.10226 A69 2.08423 -0.00012 0.00008 -0.00055 -0.00047 2.08376 A70 2.09657 0.00009 -0.00004 0.00050 0.00045 2.09703 D1 -1.47627 -0.00027 -0.00587 -0.02153 -0.02740 -1.50367 D2 1.61581 -0.00028 -0.00592 -0.02276 -0.02868 1.58714 D3 2.71396 0.00006 -0.00629 -0.01835 -0.02464 2.68933 D4 -0.47714 0.00005 -0.00633 -0.01958 -0.02592 -0.50306 D5 0.60823 -0.00006 -0.00601 -0.01947 -0.02548 0.58275 D6 -2.58287 -0.00007 -0.00606 -0.02070 -0.02676 -2.60963 D7 3.09873 -0.00006 0.00018 -0.00230 -0.00213 3.09660 D8 -0.04917 0.00001 0.00048 -0.00049 -0.00002 -0.04919 D9 0.00606 -0.00004 0.00023 -0.00103 -0.00080 0.00526 D10 3.14135 0.00004 0.00053 0.00078 0.00131 -3.14053 D11 -3.09916 0.00002 -0.00026 0.00148 0.00122 -3.09794 D12 0.05366 0.00002 -0.00012 0.00175 0.00163 0.05529 D13 -0.00681 0.00002 -0.00030 0.00030 0.00001 -0.00681 D14 -3.13718 0.00002 -0.00016 0.00057 0.00041 -3.13677 D15 -0.00111 0.00007 0.00020 0.00169 0.00189 0.00078 D16 -3.12276 0.00010 0.00101 0.00242 0.00343 -3.11933 D17 -3.13641 -0.00001 -0.00009 -0.00012 -0.00021 -3.13662 D18 0.02512 0.00002 0.00071 0.00061 0.00132 0.02645 D19 -0.00311 -0.00008 -0.00056 -0.00162 -0.00218 -0.00529 D20 3.11927 0.00015 0.00175 0.00434 0.00608 3.12535 D21 3.11821 -0.00011 -0.00138 -0.00236 -0.00373 3.11448 D22 -0.04259 0.00012 0.00093 0.00361 0.00453 -0.03806 D23 0.00235 0.00006 0.00049 0.00092 0.00141 0.00376 D24 3.13340 0.00005 0.00041 0.00116 0.00157 3.13497 D25 -3.12193 -0.00014 -0.00159 -0.00442 -0.00602 -3.12795 D26 0.00911 -0.00015 -0.00167 -0.00418 -0.00585 0.00326 D27 -0.07839 -0.00025 -0.01495 -0.01037 -0.02532 -0.10372 D28 3.04478 -0.00004 -0.01274 -0.00467 -0.01741 3.02737 D29 0.00264 -0.00003 -0.00006 -0.00026 -0.00032 0.00233 D30 3.13300 -0.00003 -0.00020 -0.00052 -0.00072 3.13228 D31 -3.12810 -0.00003 0.00002 -0.00051 -0.00049 -3.12859 D32 0.00226 -0.00003 -0.00012 -0.00077 -0.00090 0.00136 D33 -2.80355 0.00020 0.01143 0.01003 0.02146 -2.78209 D34 -0.77730 -0.00012 0.01241 0.01011 0.02252 -0.75478 D35 1.33448 -0.00041 0.01129 0.00933 0.02062 1.35510 D36 3.02367 0.00025 -0.00018 0.01442 0.01424 3.03791 D37 -1.11488 0.00020 0.00012 0.01324 0.01336 -1.10152 D38 0.90563 0.00020 0.00006 0.01380 0.01385 0.91948 D39 1.00044 0.00001 -0.00104 0.01170 0.01067 1.01111 D40 -3.13811 -0.00004 -0.00073 0.01052 0.00979 -3.12832 D41 -1.11760 -0.00004 -0.00080 0.01107 0.01028 -1.10733 D42 -1.12781 -0.00009 -0.00101 0.01242 0.01140 -1.11640 D43 1.01683 -0.00015 -0.00071 0.01123 0.01052 1.02735 D44 3.03733 -0.00015 -0.00077 0.01179 0.01101 3.04834 D45 -2.46711 0.00003 0.00179 -0.00939 -0.00760 -2.47472 D46 0.70903 -0.00003 0.00040 -0.01123 -0.01083 0.69820 D47 1.76046 -0.00011 0.00131 -0.00964 -0.00833 1.75214 D48 -1.34657 -0.00017 -0.00007 -0.01148 -0.01155 -1.35813 D49 -0.36290 -0.00001 0.00095 -0.00847 -0.00752 -0.37042 D50 2.81325 -0.00007 -0.00044 -0.01031 -0.01074 2.80250 D51 -3.05452 0.00006 0.00262 -0.00632 -0.00370 -3.05822 D52 -0.99313 0.00003 0.00247 -0.00653 -0.00406 -0.99719 D53 1.04303 0.00001 0.00246 -0.00683 -0.00437 1.03866 D54 1.10165 0.00000 0.00260 -0.00596 -0.00336 1.09830 D55 -3.12014 -0.00003 0.00244 -0.00616 -0.00372 -3.12386 D56 -1.08399 -0.00005 0.00244 -0.00646 -0.00402 -1.08801 D57 -0.94225 0.00000 0.00276 -0.00646 -0.00369 -0.94594 D58 1.11914 -0.00004 0.00261 -0.00666 -0.00406 1.11508 D59 -3.12789 -0.00006 0.00260 -0.00696 -0.00436 -3.13225 D60 -3.13174 -0.00004 0.00007 0.00085 0.00092 -3.13082 D61 -1.01996 -0.00003 -0.00024 0.00083 0.00059 -1.01936 D62 1.06794 0.00003 0.00008 0.00156 0.00164 1.06959 D63 -3.10345 0.00004 -0.00023 0.00155 0.00132 -3.10214 D64 -0.97125 0.00000 0.00025 0.00115 0.00140 -0.96986 D65 1.14053 0.00001 -0.00007 0.00114 0.00107 1.14160 D66 3.07517 0.00003 0.00138 0.00177 0.00315 3.07833 D67 -1.15377 0.00000 0.00131 0.00160 0.00292 -1.15085 D68 0.95125 0.00000 0.00127 0.00151 0.00278 0.95404 D69 0.96603 0.00001 0.00172 0.00173 0.00345 0.96948 D70 3.02028 -0.00002 0.00165 0.00156 0.00321 3.02349 D71 -1.15789 -0.00002 0.00160 0.00147 0.00308 -1.15481 D72 -3.10242 0.00001 -0.00090 -0.00087 -0.00177 -3.10419 D73 0.03929 0.00004 -0.00129 -0.00021 -0.00150 0.03779 D74 0.00518 0.00006 0.00046 0.00091 0.00137 0.00656 D75 -3.13629 0.00009 0.00007 0.00158 0.00165 -3.13465 D76 3.10807 -0.00001 0.00077 0.00074 0.00150 3.10957 D77 -0.05041 -0.00003 0.00083 -0.00036 0.00047 -0.04995 D78 0.00049 -0.00006 -0.00060 -0.00109 -0.00169 -0.00120 D79 3.12519 -0.00009 -0.00053 -0.00219 -0.00272 3.12247 D80 -0.00662 -0.00001 -0.00013 -0.00001 -0.00014 -0.00676 D81 -3.14059 0.00001 -0.00014 0.00032 0.00018 -3.14041 D82 3.13486 -0.00004 0.00026 -0.00067 -0.00041 3.13445 D83 0.00089 -0.00002 0.00026 -0.00035 -0.00009 0.00080 D84 0.00231 -0.00004 -0.00007 -0.00072 -0.00079 0.00152 D85 -3.13389 0.00000 0.00021 -0.00013 0.00008 -3.13381 D86 3.13625 -0.00005 -0.00006 -0.00105 -0.00111 3.13514 D87 0.00005 -0.00002 0.00021 -0.00046 -0.00024 -0.00019 D88 0.00333 0.00003 -0.00007 0.00054 0.00047 0.00380 D89 -3.13499 0.00003 0.00005 0.00060 0.00065 -3.13434 D90 3.13953 0.00000 -0.00035 -0.00005 -0.00040 3.13913 D91 0.00122 0.00000 -0.00023 0.00001 -0.00022 0.00099 D92 -0.00474 0.00002 0.00041 0.00037 0.00078 -0.00396 D93 -3.12932 0.00005 0.00034 0.00149 0.00183 -3.12749 D94 3.13358 0.00002 0.00029 0.00031 0.00060 3.13419 D95 0.00900 0.00004 0.00022 0.00143 0.00166 0.01066 Item Value Threshold Converged? Maximum Force 0.000777 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.085134 0.001800 NO RMS Displacement 0.012340 0.001200 NO Predicted change in Energy=-2.196299D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138536 -0.594293 -0.069488 2 6 0 -0.096325 -0.431417 1.421040 3 6 0 0.345073 0.767962 1.980572 4 6 0 0.340852 0.956738 3.362127 5 6 0 -0.111976 -0.072653 4.198606 6 6 0 -0.561566 -1.278128 3.636598 7 6 0 -0.554669 -1.454244 2.260529 8 1 0 -0.895371 -2.391618 1.833183 9 1 0 -0.901978 -2.064173 4.302884 10 8 0 -0.148867 -0.019174 5.560409 11 6 0 0.414350 1.103951 6.264213 12 6 0 0.661766 0.582001 7.688104 13 6 0 1.398279 1.566842 8.598689 14 7 0 1.687578 0.945207 9.888880 15 6 0 2.378469 1.842076 10.808854 16 1 0 2.509065 1.343645 11.774969 17 1 0 3.376205 2.068602 10.413877 18 1 0 1.862697 2.805565 10.982395 19 1 0 0.809213 0.648950 10.312730 20 1 0 2.360031 1.841373 8.141293 21 1 0 0.820957 2.505475 8.694754 22 1 0 -0.308598 0.316540 8.129384 23 1 0 1.248027 -0.340493 7.617276 24 1 0 1.380408 1.360195 5.807140 25 6 0 -0.502093 2.316346 6.218617 26 6 0 0.028056 3.604619 6.079275 27 6 0 -0.807328 4.723446 6.081702 28 6 0 -2.186894 4.563421 6.215934 29 6 0 -2.724754 3.281063 6.349257 30 6 0 -1.888311 2.165079 6.353005 31 1 0 -2.309492 1.167794 6.443613 32 1 0 -3.799115 3.149392 6.447392 33 1 0 -2.840295 5.431656 6.210920 34 1 0 -0.380431 5.716750 5.971413 35 1 0 1.102961 3.734602 5.967546 36 1 0 0.668795 1.904065 3.770763 37 1 0 0.700511 1.564678 1.334786 38 9 0 -1.297189 -0.132731 -0.602538 39 9 0 -0.033392 -1.891138 -0.440881 40 9 0 0.861326 0.084816 -0.680358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499995 0.000000 3 C 2.508458 1.395141 0.000000 4 C 3.796247 2.426090 1.394399 0.000000 5 C 4.299935 2.800683 2.415616 1.401569 0.000000 6 C 3.792317 2.417037 2.784045 2.425762 1.403978 7 C 2.518266 1.400356 2.413734 2.797912 2.420932 8 H 2.724580 2.156554 3.397554 3.882964 3.403900 9 H 4.675579 3.408811 3.869013 3.399346 2.145025 10 O 5.659206 4.160177 3.698485 2.454521 1.363352 11 C 6.580691 5.106316 4.297357 2.906747 2.434779 12 C 7.886976 6.393575 5.719335 4.354020 3.633709 13 C 9.064745 7.599048 6.748847 5.376985 4.932499 14 N 10.240794 8.762517 8.023408 6.664256 6.054226 15 C 11.428453 9.971180 9.122883 7.771065 7.318735 16 H 12.290507 10.823250 10.047114 8.696365 8.141071 17 H 11.373010 9.958899 9.055388 7.757370 7.441906 18 H 11.734909 10.282768 9.353493 7.987657 7.629106 19 H 10.499254 9.002740 8.345924 6.973161 6.225095 20 H 8.921448 7.507400 6.570141 5.263088 5.031808 21 H 9.345648 7.897700 6.951666 5.573689 5.266162 22 H 8.251064 6.753249 6.199916 4.853698 3.954889 23 H 7.814942 6.341048 5.815190 4.540052 3.688991 24 H 6.376674 4.962709 4.008152 2.687293 2.620618 25 C 6.938606 5.543608 4.590883 3.273931 3.152769 26 C 7.447544 6.164755 4.994646 3.806837 4.132657 27 C 8.158601 6.985693 5.813187 4.785655 5.199243 28 C 8.384767 7.232558 6.225324 5.248036 5.465170 29 C 7.931406 6.706598 5.901264 4.870664 4.764380 30 C 7.205850 5.854681 5.104715 3.921047 3.578303 31 H 7.087912 5.716801 5.208197 4.069942 3.377550 32 H 8.359710 7.197017 6.542017 5.609449 5.388285 33 H 9.113457 8.052822 7.056377 6.185484 6.464561 34 H 8.739580 7.654186 6.398724 5.475978 6.060701 35 H 7.531695 6.282094 5.027057 3.884011 4.370401 36 H 4.652000 3.400159 2.144833 1.082571 2.167964 37 H 2.708715 2.150995 1.085417 2.146871 3.397418 38 F 1.356341 2.371952 3.190725 4.425911 4.945637 39 F 1.353068 2.366748 3.616280 4.765850 4.983764 40 F 1.354280 2.366319 2.795309 4.168072 4.977590 6 7 8 9 10 6 C 0.000000 7 C 1.387311 0.000000 8 H 2.145599 1.085069 0.000000 9 H 1.085211 2.159595 2.491323 0.000000 10 O 2.335879 3.621230 4.480845 2.516061 0.000000 11 C 3.678461 4.849004 5.793824 3.951777 1.440126 12 C 4.622912 5.923223 6.748865 4.572444 2.354915 13 C 6.046255 7.287883 8.167148 6.076956 3.760353 14 N 7.006632 8.305226 9.093970 6.853139 4.799815 15 C 8.355880 9.619921 10.450113 8.267270 6.115379 16 H 9.084908 10.379750 11.152645 8.892721 6.895117 17 H 8.522802 9.712841 10.572049 8.528007 6.351464 18 H 8.747247 10.003028 10.877763 8.716286 6.436107 19 H 7.082612 8.433358 9.168063 6.812302 4.893757 20 H 6.209613 7.344382 8.264872 6.373961 4.051810 21 H 6.466217 7.679256 8.602817 6.568007 4.139871 22 H 4.774106 6.135119 6.878995 4.545547 2.595737 23 H 4.472089 5.760633 6.500538 4.310312 2.507042 24 H 3.929791 4.923823 5.920101 4.381594 2.074178 25 C 4.426127 5.466861 6.446055 4.797800 2.452073 26 C 5.491406 6.365099 7.405193 6.012963 3.665024 27 C 6.485200 7.268359 8.287448 7.017472 4.816406 28 C 6.589261 7.383880 8.321606 7.016821 5.058009 29 C 5.729233 6.621940 7.478026 6.006804 4.260169 30 C 4.582008 5.623741 6.494476 4.802335 2.902557 31 H 4.113041 5.239530 5.993765 4.124248 2.618634 32 H 6.163215 7.017814 7.773381 6.338263 4.914353 33 H 7.539293 8.261071 9.173382 7.974028 6.113796 34 H 7.376482 8.076148 9.117880 7.974883 5.755291 35 H 5.773338 6.588917 7.656165 6.357411 3.977898 36 H 3.414402 3.880195 4.965252 4.300860 2.751409 37 H 3.869460 3.397994 4.295057 4.954406 4.591941 38 F 4.452342 3.239581 3.346157 5.286760 6.270044 39 F 4.156992 2.785718 2.482913 4.825732 6.287532 40 F 4.745350 3.608679 3.941649 5.706146 6.322853 11 12 13 14 15 11 C 0.000000 12 C 1.536590 0.000000 13 C 2.575298 1.530205 0.000000 14 N 3.845064 2.455122 1.461067 0.000000 15 C 5.005632 3.778087 2.433384 1.458786 0.000000 16 H 5.900315 4.549185 3.372302 2.095454 1.094928 17 H 5.188722 4.124075 2.731091 2.095018 1.096721 18 H 5.220578 4.151966 2.726201 2.165034 1.106548 19 H 4.093095 2.629617 2.031615 1.019285 2.032795 20 H 2.802301 2.162291 1.099794 2.075902 2.667625 21 H 2.834983 2.176796 1.106147 2.147418 2.708387 22 H 2.149775 1.098547 2.167240 2.734185 4.089884 23 H 2.147606 1.095315 2.150274 2.646964 4.028360 24 H 1.099020 2.158716 2.799245 4.114265 5.123035 25 C 1.520477 2.553804 3.136545 4.488376 5.439932 26 C 2.537079 3.482260 3.518166 4.933515 5.567757 27 C 3.824468 4.678710 4.600442 5.915593 6.387297 28 C 4.328596 5.112128 5.245042 6.449305 7.024470 29 C 3.821129 4.532766 4.999789 6.119953 6.928317 30 C 2.536952 3.285044 4.025252 5.174696 6.177729 31 H 2.730490 3.274185 4.307105 5.281664 6.441038 32 H 4.687288 5.294367 5.843410 6.841496 7.674241 33 H 5.415218 6.161628 6.213190 7.359161 7.826978 34 H 4.689917 5.513515 5.223803 6.510824 6.784207 35 H 2.735420 3.618544 3.421887 4.847614 5.352275 36 H 2.631011 4.134424 4.894358 6.276040 7.243035 37 H 4.959175 6.428981 7.297341 8.633109 9.625512 38 F 7.184081 8.548865 9.737386 10.960868 12.150317 39 F 7.357263 8.525260 9.783718 10.849449 12.095888 40 F 7.033171 8.385593 9.411984 10.636341 11.721420 16 17 18 19 20 16 H 0.000000 17 H 1.769199 0.000000 18 H 1.784147 1.776804 0.000000 19 H 2.347390 2.935147 2.491840 0.000000 20 H 3.670633 2.499776 3.041195 2.922678 0.000000 21 H 3.699633 3.110552 2.531516 2.462655 1.765248 22 H 4.720642 4.676152 4.364566 2.475277 3.073571 23 H 4.659716 4.260734 4.647529 2.904656 2.504334 24 H 6.073642 5.070214 5.394902 4.597007 2.576716 25 C 6.394238 5.718635 5.340894 4.611019 3.480523 26 C 6.611228 5.688428 5.295751 5.221908 3.577578 27 C 7.405053 6.581632 5.901194 6.092316 4.751886 28 C 7.957504 7.402359 6.496798 6.409640 5.638358 29 C 7.783624 7.430538 6.537336 5.926724 5.580246 30 C 7.029179 6.649444 5.992622 5.025405 4.620732 31 H 7.188378 6.992968 6.378871 4.996557 5.014008 32 H 8.452038 8.269602 7.262271 6.513811 6.520375 33 H 8.734193 8.223129 7.195933 7.281348 6.607561 34 H 7.820134 6.867079 6.214222 6.778265 5.218913 35 H 6.435835 5.264319 5.156454 5.337430 3.144792 36 H 8.232131 7.175521 7.365170 6.662759 4.686762 37 H 10.597979 9.478564 9.796267 9.025179 7.011356 38 F 13.033416 12.167492 12.362408 11.144103 9.681267 39 F 12.890109 12.047019 12.495815 11.081614 9.659908 40 F 12.626752 11.547383 12.017696 11.007677 9.118834 21 22 23 24 25 21 H 0.000000 22 H 2.527246 0.000000 23 H 3.072928 1.765511 0.000000 24 H 3.156417 3.055286 2.487259 0.000000 25 C 2.813804 2.772670 3.475337 2.151127 0.000000 26 C 2.945767 3.889440 4.406550 2.634455 1.400043 27 C 3.794568 4.884931 5.676790 4.021570 2.430235 28 C 4.407591 5.022478 6.149050 4.811800 2.808542 29 C 4.321453 4.218419 5.523272 4.564644 2.426513 30 C 3.597192 3.011331 4.208668 3.410327 1.400907 31 H 4.081267 2.751369 4.038360 3.749330 2.153250 32 H 5.177869 4.799777 6.246725 5.517119 3.408321 33 H 5.304407 6.021163 7.211791 5.878279 3.895176 34 H 4.378608 5.815863 6.484669 4.701820 3.411547 35 H 3.004654 4.283596 4.398756 2.395938 2.156545 36 H 4.962916 4.740582 4.491015 2.224639 2.744621 37 H 7.420832 6.981598 6.587802 4.528358 5.085574 38 F 9.893751 8.799183 8.607359 7.105091 7.290974 39 F 10.174475 8.854322 8.305446 7.183854 7.891230 40 F 9.682663 8.890105 8.317521 6.632018 7.377973 26 27 28 29 30 26 C 0.000000 27 C 1.396297 0.000000 28 C 2.417433 1.395288 0.000000 29 C 2.784877 2.414244 1.396965 0.000000 30 C 2.412398 2.790585 2.420741 1.394658 0.000000 31 H 3.396320 3.876872 3.405460 2.155749 1.086362 32 H 3.871689 3.400317 2.156921 1.086839 2.151500 33 H 3.403356 2.156667 1.086641 2.158133 3.405435 34 H 2.153971 1.086765 2.157143 3.401645 3.877328 35 H 1.088485 2.154077 3.401732 3.873345 3.399954 36 H 2.937968 3.932974 4.604997 4.478943 3.643473 37 H 5.208045 5.897848 6.415230 6.310573 5.678469 38 F 7.769857 8.276562 8.326883 7.875238 7.349077 39 F 8.527576 9.321791 9.519038 8.949919 8.127147 40 F 7.666550 8.368199 8.769744 8.514191 7.833020 31 32 33 34 35 31 H 0.000000 32 H 2.479057 0.000000 33 H 4.303071 2.486761 0.000000 34 H 4.963592 4.301776 2.487885 0.000000 35 H 4.296508 4.960148 4.299824 2.475757 0.000000 36 H 4.068958 5.355129 5.541839 4.525516 2.892269 37 H 5.942874 6.992617 7.160133 6.317155 5.131569 38 F 7.236322 8.169056 8.931225 8.847242 7.992683 39 F 7.869812 9.329304 10.283407 9.955797 8.602801 40 F 7.872604 9.050755 9.475253 8.803789 7.587750 36 37 38 39 40 36 H 0.000000 37 H 2.459710 0.000000 38 F 5.209548 3.259635 0.000000 39 F 5.712668 3.954019 2.171477 0.000000 40 F 4.812402 2.505326 2.170846 2.182261 0.000000 Stoichiometry C17H18F3NO Framework group C1[X(C17H18F3NO)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.930788 -0.179549 0.321776 2 6 0 3.471806 -0.405148 0.056327 3 6 0 2.513146 0.156572 0.900045 4 6 0 1.152168 0.002246 0.638759 5 6 0 0.743054 -0.727553 -0.485704 6 6 0 1.706757 -1.288761 -1.338626 7 6 0 3.058183 -1.127264 -1.069932 8 1 0 3.797689 -1.570949 -1.728451 9 1 0 1.367982 -1.855227 -2.200039 10 8 0 -0.552052 -0.964736 -0.839502 11 6 0 -1.631907 -0.565269 0.025543 12 6 0 -2.820976 -1.432352 -0.416487 13 6 0 -4.064896 -1.287427 0.462824 14 7 0 -5.099100 -2.227484 0.036877 15 6 0 -6.318982 -2.127213 0.830534 16 1 0 -7.075120 -2.807131 0.424537 17 1 0 -6.108530 -2.440487 1.860275 18 1 0 -6.754060 -1.110730 0.874339 19 1 0 -5.324148 -2.044460 -0.940260 20 1 0 -3.808393 -1.528414 1.504783 21 1 0 -4.413602 -0.237682 0.463708 22 1 0 -3.064554 -1.175703 -1.456490 23 1 0 -2.502084 -2.480185 -0.408167 24 1 0 -1.370072 -0.823169 1.061291 25 6 0 -1.907923 0.927028 -0.067813 26 6 0 -2.246228 1.661285 1.075226 27 6 0 -2.543694 3.022604 0.985943 28 6 0 -2.497646 3.666852 -0.250848 29 6 0 -2.154956 2.943031 -1.395470 30 6 0 -1.864324 1.581966 -1.305430 31 1 0 -1.585265 1.023614 -2.194559 32 1 0 -2.110760 3.440632 -2.360694 33 1 0 -2.721555 4.727757 -0.322504 34 1 0 -2.803429 3.578864 1.882698 35 1 0 -2.277131 1.165045 2.043518 36 1 0 0.428094 0.465261 1.297008 37 1 0 2.827831 0.718178 1.773946 38 9 0 5.380959 0.971605 -0.236660 39 9 0 5.697116 -1.175957 -0.178930 40 9 0 5.195368 -0.091341 1.647027 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4795315 0.1151429 0.1019816 Standard basis: 6-31G(d) (6D, 7F) There are 366 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 688 primitive gaussians, 366 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1745.1693855881 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 4.08D-04 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-13362/379055/Gau-16304.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000420 0.000095 -0.000867 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Petite list 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1088.14217013 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000146107 0.000092355 -0.000022943 2 6 0.000005827 0.000258532 -0.000077175 3 6 0.000175367 -0.000121455 0.000041400 4 6 -0.000219986 -0.000190951 0.000183283 5 6 0.000153835 0.000321903 0.000041395 6 6 -0.000052179 -0.000005271 -0.000057639 7 6 -0.000105705 0.000086734 -0.000055394 8 1 0.000033112 -0.000022795 0.000040708 9 1 0.000001716 -0.000047972 -0.000053345 10 8 0.000110753 -0.000085404 0.000031670 11 6 -0.000188979 0.000055662 0.000299375 12 6 0.000172119 -0.000024338 -0.000250800 13 6 -0.000073865 0.000064141 0.000062223 14 7 0.000032532 0.000039276 0.000024789 15 6 0.000023554 -0.000032314 0.000004239 16 1 0.000000979 0.000024984 -0.000012647 17 1 -0.000019850 -0.000023167 0.000018043 18 1 0.000015595 0.000000806 -0.000002576 19 1 0.000033706 -0.000025914 -0.000012285 20 1 0.000013157 -0.000011598 0.000017431 21 1 0.000042184 -0.000067185 0.000008908 22 1 0.000009957 -0.000059967 0.000058439 23 1 -0.000091377 -0.000014207 -0.000033244 24 1 0.000132770 -0.000154407 0.000121789 25 6 -0.000197195 0.000175722 -0.000354698 26 6 -0.000027993 -0.000010929 0.000103309 27 6 -0.000023297 -0.000039709 0.000015250 28 6 0.000001545 0.000001550 -0.000011105 29 6 0.000084745 -0.000053789 0.000000030 30 6 -0.000074074 0.000055128 -0.000043795 31 1 0.000085436 0.000048316 -0.000053320 32 1 0.000027019 0.000010108 -0.000001344 33 1 0.000020321 -0.000014920 0.000025456 34 1 0.000000166 -0.000029526 -0.000018044 35 1 -0.000031693 0.000011527 -0.000094076 36 1 0.000008395 0.000039977 -0.000109959 37 1 -0.000027716 -0.000024876 0.000055925 38 9 -0.000071313 -0.000064207 0.000055046 39 9 0.000073193 -0.000056882 -0.000000824 40 9 -0.000198868 -0.000104938 0.000056507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354698 RMS 0.000096938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000614502 RMS 0.000087482 Search for a local minimum. Step number 17 out of a maximum of 216 All quantities 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 11 13 14 15 16 17 DE= -2.77D-05 DEPred=-2.20D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 9.41D-02 DXNew= 8.5756D-01 2.8219D-01 Trust test= 1.26D+00 RLast= 9.41D-02 DXMaxT set to 5.10D-01 ITU= 1 1 1 1 0 -1 -1 0 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00205 0.00234 0.00286 0.00527 0.00683 Eigenvalues --- 0.00975 0.01052 0.01877 0.01923 0.02532 Eigenvalues --- 0.02711 0.02791 0.02805 0.02810 0.02821 Eigenvalues --- 0.02824 0.02832 0.02833 0.02843 0.02845 Eigenvalues --- 0.02848 0.02851 0.02854 0.02859 0.02902 Eigenvalues --- 0.02906 0.03032 0.03334 0.04546 0.04830 Eigenvalues --- 0.05049 0.05513 0.06187 0.07086 0.07708 Eigenvalues --- 0.08232 0.08565 0.09178 0.10919 0.11101 Eigenvalues --- 0.11504 0.12468 0.12873 0.15761 0.15958 Eigenvalues --- 0.15978 0.15999 0.15999 0.16000 0.16001 Eigenvalues --- 0.16004 0.16007 0.16014 0.16085 0.16205 Eigenvalues --- 0.18725 0.21039 0.21898 0.21930 0.22002 Eigenvalues --- 0.22024 0.22945 0.23114 0.23461 0.23594 Eigenvalues --- 0.23744 0.24340 0.24961 0.25175 0.25354 Eigenvalues --- 0.25578 0.28080 0.28538 0.30162 0.30799 Eigenvalues --- 0.31887 0.31942 0.32004 0.32045 0.32076 Eigenvalues --- 0.32175 0.32217 0.32474 0.32872 0.32995 Eigenvalues --- 0.33068 0.33186 0.33203 0.33257 0.33295 Eigenvalues --- 0.33317 0.33409 0.35181 0.38167 0.38550 Eigenvalues --- 0.41054 0.44130 0.44397 0.47317 0.48114 Eigenvalues --- 0.49280 0.50227 0.50384 0.50480 0.50581 Eigenvalues --- 0.54915 0.55930 0.56081 0.56241 0.56558 Eigenvalues --- 0.56703 0.56951 0.56983 0.64709 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-4.16394156D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18290 -0.01656 -0.32828 0.12384 0.03810 Iteration 1 RMS(Cart)= 0.01106274 RMS(Int)= 0.00009647 Iteration 2 RMS(Cart)= 0.00010475 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83458 -0.00007 -0.00017 -0.00008 -0.00025 2.83433 R2 2.56311 0.00001 -0.00007 0.00008 0.00000 2.56312 R3 2.55693 0.00006 -0.00004 0.00024 0.00020 2.55713 R4 2.55922 -0.00022 -0.00027 -0.00038 -0.00066 2.55856 R5 2.63643 -0.00008 -0.00008 -0.00012 -0.00021 2.63622 R6 2.64629 -0.00009 -0.00022 0.00003 -0.00019 2.64610 R7 2.63503 0.00000 -0.00007 0.00001 -0.00006 2.63497 R8 2.05114 -0.00006 -0.00013 -0.00013 -0.00026 2.05089 R9 2.64858 -0.00018 -0.00005 -0.00028 -0.00033 2.64825 R10 2.04576 0.00000 -0.00004 0.00008 0.00004 2.04580 R11 2.65313 0.00006 0.00003 -0.00010 -0.00008 2.65306 R12 2.57636 -0.00010 0.00031 -0.00021 0.00010 2.57646 R13 2.62164 -0.00010 -0.00008 -0.00010 -0.00017 2.62146 R14 2.05075 0.00000 -0.00006 0.00005 -0.00001 2.05075 R15 2.05048 -0.00001 -0.00009 0.00009 0.00001 2.05049 R16 2.72144 -0.00014 -0.00018 0.00017 -0.00001 2.72144 R17 2.90373 -0.00004 -0.00001 -0.00062 -0.00064 2.90310 R18 2.07685 0.00003 -0.00050 0.00043 -0.00007 2.07678 R19 2.87329 0.00022 0.00028 0.00062 0.00090 2.87419 R20 2.89167 0.00008 0.00022 0.00002 0.00024 2.89191 R21 2.07595 0.00003 0.00001 0.00014 0.00015 2.07610 R22 2.06984 -0.00004 -0.00013 0.00002 -0.00011 2.06973 R23 2.76102 0.00004 0.00014 0.00004 0.00019 2.76120 R24 2.07831 0.00000 -0.00013 0.00010 -0.00003 2.07828 R25 2.09031 -0.00008 -0.00002 -0.00017 -0.00019 2.09012 R26 2.75671 0.00000 -0.00001 0.00003 0.00002 2.75672 R27 1.92617 -0.00002 -0.00005 0.00000 -0.00005 1.92612 R28 2.06911 -0.00002 -0.00007 -0.00001 -0.00009 2.06903 R29 2.07250 -0.00003 -0.00015 0.00001 -0.00015 2.07236 R30 2.09107 0.00000 -0.00002 -0.00003 -0.00005 2.09103 R31 2.64570 -0.00006 -0.00013 -0.00006 -0.00019 2.64551 R32 2.64733 -0.00010 -0.00027 -0.00003 -0.00030 2.64703 R33 2.63862 -0.00006 -0.00009 -0.00001 -0.00010 2.63852 R34 2.05694 -0.00002 -0.00006 -0.00002 -0.00008 2.05686 R35 2.63671 -0.00006 -0.00010 -0.00007 -0.00018 2.63654 R36 2.05369 -0.00003 -0.00011 0.00001 -0.00009 2.05360 R37 2.63988 -0.00005 -0.00010 -0.00003 -0.00013 2.63975 R38 2.05345 -0.00002 -0.00007 -0.00001 -0.00008 2.05337 R39 2.63552 -0.00011 -0.00015 -0.00011 -0.00026 2.63526 R40 2.05383 -0.00003 -0.00011 0.00001 -0.00010 2.05373 R41 2.05293 -0.00008 -0.00025 -0.00006 -0.00031 2.05262 A1 1.95801 -0.00010 -0.00019 -0.00029 -0.00048 1.95753 A2 1.95480 -0.00005 0.00009 -0.00053 -0.00043 1.95436 A3 1.95303 0.00012 0.00037 0.00041 0.00078 1.95381 A4 1.85946 0.00004 0.00006 -0.00048 -0.00042 1.85904 A5 1.85748 0.00003 -0.00009 0.00072 0.00062 1.85811 A6 1.87490 -0.00004 -0.00028 0.00021 -0.00006 1.87483 A7 2.09529 0.00033 0.00061 0.00137 0.00198 2.09728 A8 2.10270 -0.00028 -0.00036 -0.00140 -0.00175 2.10095 A9 2.08408 -0.00005 -0.00024 0.00001 -0.00023 2.08385 A10 2.10923 0.00002 0.00007 -0.00014 -0.00007 2.10916 A11 2.08980 0.00002 0.00003 0.00016 0.00019 2.08999 A12 2.08415 -0.00004 -0.00010 -0.00001 -0.00012 2.08404 A13 2.08618 0.00004 0.00028 0.00008 0.00037 2.08654 A14 2.08466 -0.00014 -0.00066 -0.00020 -0.00086 2.08380 A15 2.11215 0.00010 0.00037 0.00012 0.00049 2.11263 A16 2.08883 -0.00006 -0.00049 0.00015 -0.00035 2.08848 A17 2.18471 0.00012 0.00035 -0.00029 0.00005 2.18476 A18 2.00960 -0.00006 0.00021 0.00013 0.00033 2.00993 A19 2.09955 0.00002 0.00024 -0.00020 0.00004 2.09959 A20 2.06757 0.00006 0.00021 0.00041 0.00062 2.06819 A21 2.11601 -0.00008 -0.00044 -0.00022 -0.00066 2.11535 A22 2.09847 0.00004 0.00013 0.00011 0.00025 2.09872 A23 2.09169 0.00002 -0.00001 0.00020 0.00019 2.09188 A24 2.09296 -0.00006 -0.00012 -0.00031 -0.00044 2.09253 A25 2.10385 -0.00009 0.00010 -0.00075 -0.00065 2.10320 A26 1.82444 -0.00021 0.00102 -0.00136 -0.00033 1.82411 A27 1.89901 0.00011 0.00112 -0.00121 -0.00009 1.89892 A28 1.95140 -0.00022 -0.00197 0.00053 -0.00145 1.94995 A29 1.89975 -0.00025 -0.00157 -0.00033 -0.00190 1.89784 A30 1.97762 0.00061 0.00195 0.00118 0.00314 1.98075 A31 1.90861 -0.00005 -0.00051 0.00099 0.00048 1.90909 A32 1.99359 0.00020 0.00019 0.00015 0.00034 1.99393 A33 1.88819 0.00001 0.00046 0.00061 0.00107 1.88926 A34 1.88846 -0.00013 -0.00041 -0.00056 -0.00097 1.88749 A35 1.91946 -0.00007 0.00023 -0.00009 0.00014 1.91960 A36 1.89960 -0.00002 -0.00026 0.00032 0.00006 1.89966 A37 1.87051 0.00000 -0.00026 -0.00048 -0.00074 1.86977 A38 1.92511 0.00001 0.00010 -0.00004 0.00005 1.92517 A39 1.91142 0.00000 -0.00019 0.00012 -0.00007 1.91135 A40 1.92475 0.00001 0.00021 -0.00015 0.00006 1.92481 A41 1.87581 -0.00003 -0.00039 -0.00003 -0.00042 1.87539 A42 1.96892 0.00001 0.00034 -0.00005 0.00029 1.96921 A43 1.85533 0.00001 -0.00011 0.00017 0.00006 1.85539 A44 1.97044 0.00004 -0.00001 0.00010 0.00009 1.97053 A45 1.89677 -0.00001 0.00006 0.00002 0.00008 1.89685 A46 1.90137 0.00000 0.00000 0.00023 0.00023 1.90159 A47 1.91035 0.00002 0.00011 0.00001 0.00012 1.91047 A48 1.90787 -0.00001 -0.00025 0.00012 -0.00013 1.90774 A49 1.99706 0.00001 0.00027 -0.00012 0.00015 1.99721 A50 1.87894 -0.00001 -0.00006 -0.00004 -0.00010 1.87884 A51 1.88976 -0.00001 -0.00007 0.00000 -0.00007 1.88969 A52 1.87620 0.00000 -0.00002 0.00003 0.00002 1.87622 A53 2.10420 0.00006 0.00027 0.00029 0.00056 2.10476 A54 2.10301 -0.00006 -0.00030 -0.00021 -0.00051 2.10249 A55 2.07556 -0.00001 0.00010 -0.00011 -0.00002 2.07554 A56 2.10666 -0.00001 -0.00009 0.00002 -0.00007 2.10660 A57 2.08753 0.00003 -0.00003 0.00013 0.00010 2.08763 A58 2.08899 -0.00002 0.00011 -0.00015 -0.00004 2.08895 A59 2.09418 0.00001 0.00001 0.00007 0.00008 2.09426 A60 2.09114 -0.00002 -0.00005 -0.00007 -0.00012 2.09103 A61 2.09784 0.00001 0.00004 0.00000 0.00003 2.09787 A62 2.08880 -0.00002 -0.00001 -0.00008 -0.00010 2.08870 A63 2.09722 0.00001 -0.00001 0.00003 0.00002 2.09724 A64 2.09715 0.00001 0.00002 0.00006 0.00008 2.09723 A65 2.09888 0.00000 -0.00001 0.00000 0.00000 2.09888 A66 2.09489 -0.00001 0.00001 -0.00007 -0.00006 2.09483 A67 2.08941 0.00000 0.00000 0.00006 0.00006 2.08947 A68 2.10226 0.00002 -0.00001 0.00011 0.00010 2.10236 A69 2.08376 -0.00008 -0.00018 -0.00036 -0.00054 2.08322 A70 2.09703 0.00005 0.00019 0.00025 0.00043 2.09746 D1 -1.50367 -0.00011 -0.00648 -0.01722 -0.02371 -1.52737 D2 1.58714 -0.00011 -0.00636 -0.01745 -0.02381 1.56333 D3 2.68933 -0.00005 -0.00650 -0.01603 -0.02253 2.66680 D4 -0.50306 -0.00006 -0.00638 -0.01625 -0.02263 -0.52569 D5 0.58275 -0.00006 -0.00647 -0.01622 -0.02269 0.56006 D6 -2.60963 -0.00006 -0.00635 -0.01644 -0.02279 -2.63242 D7 3.09660 -0.00004 -0.00043 -0.00121 -0.00164 3.09497 D8 -0.04919 0.00000 0.00090 -0.00081 0.00009 -0.04910 D9 0.00526 -0.00003 -0.00055 -0.00094 -0.00149 0.00377 D10 -3.14053 0.00001 0.00078 -0.00055 0.00023 -3.14030 D11 -3.09794 0.00001 0.00006 0.00094 0.00100 -3.09693 D12 0.05529 0.00002 -0.00006 0.00134 0.00129 0.05658 D13 -0.00681 0.00002 0.00021 0.00075 0.00097 -0.00584 D14 -3.13677 0.00003 0.00009 0.00116 0.00125 -3.13552 D15 0.00078 0.00003 0.00128 0.00004 0.00132 0.00210 D16 -3.11933 0.00003 0.00177 -0.00020 0.00157 -3.11776 D17 -3.13662 -0.00001 -0.00005 -0.00035 -0.00040 -3.13702 D18 0.02645 -0.00001 0.00045 -0.00059 -0.00015 0.02630 D19 -0.00529 -0.00002 -0.00166 0.00104 -0.00062 -0.00591 D20 3.12535 0.00004 0.00294 -0.00062 0.00232 3.12767 D21 3.11448 -0.00003 -0.00217 0.00128 -0.00089 3.11359 D22 -0.03806 0.00003 0.00243 -0.00037 0.00205 -0.03601 D23 0.00376 0.00001 0.00134 -0.00122 0.00011 0.00387 D24 3.13497 0.00000 0.00125 -0.00130 -0.00005 3.13491 D25 -3.12795 -0.00004 -0.00280 0.00027 -0.00254 -3.13049 D26 0.00326 -0.00005 -0.00290 0.00020 -0.00271 0.00055 D27 -0.10372 -0.00012 -0.00591 -0.00173 -0.00764 -0.11135 D28 3.02737 -0.00007 -0.00151 -0.00331 -0.00482 3.02255 D29 0.00233 -0.00001 -0.00062 0.00032 -0.00029 0.00204 D30 3.13228 -0.00002 -0.00049 -0.00008 -0.00057 3.13171 D31 -3.12859 0.00000 -0.00052 0.00040 -0.00013 -3.12872 D32 0.00136 -0.00001 -0.00040 0.00000 -0.00041 0.00096 D33 -2.78209 0.00010 0.00085 0.00166 0.00251 -2.77958 D34 -0.75478 -0.00025 0.00007 0.00004 0.00012 -0.75467 D35 1.35510 -0.00038 -0.00107 0.00080 -0.00027 1.35483 D36 3.03791 -0.00004 0.00157 -0.00581 -0.00424 3.03367 D37 -1.10152 0.00001 0.00235 -0.00537 -0.00303 -1.10454 D38 0.91948 -0.00006 0.00207 -0.00591 -0.00384 0.91563 D39 1.01111 0.00006 0.00047 -0.00358 -0.00311 1.00800 D40 -3.12832 0.00011 0.00124 -0.00314 -0.00189 -3.13021 D41 -1.10733 0.00004 0.00097 -0.00368 -0.00271 -1.11003 D42 -1.11640 -0.00010 0.00095 -0.00539 -0.00444 -1.12085 D43 1.02735 -0.00005 0.00173 -0.00496 -0.00323 1.02412 D44 3.04834 -0.00012 0.00145 -0.00549 -0.00404 3.04430 D45 -2.47472 0.00001 0.00062 -0.00277 -0.00215 -2.47687 D46 0.69820 -0.00001 -0.00171 -0.00166 -0.00338 0.69482 D47 1.75214 0.00002 -0.00066 -0.00220 -0.00285 1.74928 D48 -1.35813 0.00000 -0.00299 -0.00109 -0.00408 -1.36220 D49 -0.37042 -0.00004 0.00040 -0.00329 -0.00288 -0.37330 D50 2.80250 -0.00005 -0.00193 -0.00218 -0.00411 2.79840 D51 -3.05822 0.00008 0.00317 0.00255 0.00572 -3.05250 D52 -0.99719 0.00004 0.00263 0.00256 0.00519 -0.99200 D53 1.03866 0.00006 0.00251 0.00275 0.00526 1.04392 D54 1.09830 -0.00002 0.00225 0.00172 0.00398 1.10227 D55 -3.12386 -0.00005 0.00172 0.00173 0.00345 -3.12041 D56 -1.08801 -0.00004 0.00160 0.00192 0.00351 -1.08449 D57 -0.94594 0.00004 0.00259 0.00216 0.00475 -0.94119 D58 1.11508 0.00000 0.00205 0.00217 0.00422 1.11930 D59 -3.13225 0.00002 0.00193 0.00236 0.00429 -3.12796 D60 -3.13082 -0.00003 -0.00078 0.00017 -0.00061 -3.13143 D61 -1.01936 -0.00001 -0.00075 0.00054 -0.00020 -1.01957 D62 1.06959 -0.00001 -0.00037 0.00007 -0.00030 1.06929 D63 -3.10214 0.00001 -0.00034 0.00044 0.00011 -3.10203 D64 -0.96986 0.00000 -0.00018 -0.00009 -0.00027 -0.97013 D65 1.14160 0.00002 -0.00015 0.00028 0.00013 1.14174 D66 3.07833 0.00000 0.00047 0.00013 0.00061 3.07893 D67 -1.15085 -0.00001 0.00032 0.00016 0.00048 -1.15037 D68 0.95404 -0.00001 0.00030 0.00021 0.00051 0.95454 D69 0.96948 -0.00001 0.00041 -0.00012 0.00029 0.96977 D70 3.02349 -0.00002 0.00026 -0.00010 0.00016 3.02365 D71 -1.15481 -0.00002 0.00023 -0.00004 0.00019 -1.15462 D72 -3.10419 0.00001 -0.00079 0.00025 -0.00054 -3.10474 D73 0.03779 0.00005 -0.00028 0.00122 0.00094 0.03872 D74 0.00656 0.00002 0.00150 -0.00085 0.00065 0.00721 D75 -3.13465 0.00006 0.00201 0.00012 0.00213 -3.13252 D76 3.10957 -0.00002 0.00056 -0.00043 0.00013 3.10970 D77 -0.04995 -0.00002 0.00047 -0.00074 -0.00028 -0.05023 D78 -0.00120 -0.00003 -0.00174 0.00065 -0.00109 -0.00229 D79 3.12247 -0.00003 -0.00184 0.00034 -0.00149 3.12097 D80 -0.00676 0.00000 -0.00028 0.00057 0.00029 -0.00647 D81 -3.14041 0.00001 -0.00001 0.00063 0.00062 -3.13979 D82 3.13445 -0.00003 -0.00079 -0.00040 -0.00119 3.13326 D83 0.00080 -0.00003 -0.00052 -0.00034 -0.00086 -0.00006 D84 0.00152 -0.00002 -0.00072 -0.00009 -0.00081 0.00071 D85 -3.13381 -0.00001 0.00001 -0.00049 -0.00048 -3.13429 D86 3.13514 -0.00003 -0.00099 -0.00015 -0.00114 3.13400 D87 -0.00019 -0.00002 -0.00026 -0.00055 -0.00081 -0.00100 D88 0.00380 0.00001 0.00048 -0.00010 0.00038 0.00418 D89 -3.13434 0.00002 0.00066 -0.00018 0.00049 -3.13385 D90 3.13913 0.00000 -0.00025 0.00030 0.00005 3.13918 D91 0.00099 0.00001 -0.00006 0.00022 0.00016 0.00115 D92 -0.00396 0.00001 0.00077 -0.00019 0.00058 -0.00338 D93 -3.12749 0.00002 0.00086 0.00013 0.00100 -3.12649 D94 3.13419 0.00001 0.00058 -0.00011 0.00047 3.13466 D95 0.01066 0.00001 0.00068 0.00021 0.00089 0.01155 Item Value Threshold Converged? Maximum Force 0.000615 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.061715 0.001800 NO RMS Displacement 0.011065 0.001200 NO Predicted change in Energy=-9.875478D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138077 -0.593974 -0.065535 2 6 0 -0.094954 -0.429225 1.424628 3 6 0 0.342449 0.771185 1.984810 4 6 0 0.336136 0.959611 3.366372 5 6 0 -0.113124 -0.071399 4.202488 6 6 0 -0.557936 -1.278269 3.639771 7 6 0 -0.549600 -1.453874 2.263738 8 1 0 -0.886198 -2.392708 1.836335 9 1 0 -0.895829 -2.066263 4.305032 10 8 0 -0.153774 -0.017026 5.564201 11 6 0 0.410121 1.105682 6.268123 12 6 0 0.655970 0.583424 7.691808 13 6 0 1.398120 1.564830 8.601735 14 7 0 1.691979 0.939511 9.889224 15 6 0 2.389061 1.832619 10.808201 16 1 0 2.523545 1.331460 11.772318 17 1 0 3.385210 2.058173 10.408900 18 1 0 1.876120 2.796648 10.986900 19 1 0 0.815009 0.643825 10.316287 20 1 0 2.358567 1.838420 8.141083 21 1 0 0.823131 2.504306 8.702280 22 1 0 -0.314785 0.321528 8.134557 23 1 0 1.237897 -0.341666 7.620021 24 1 0 1.377797 1.359263 5.813080 25 6 0 -0.505111 2.319380 6.217257 26 6 0 0.026298 3.607223 6.079744 27 6 0 -0.808645 4.726309 6.076810 28 6 0 -2.188860 4.567035 6.204109 29 6 0 -2.727904 3.284990 6.334929 30 6 0 -1.892008 2.168796 6.343520 31 1 0 -2.313623 1.171611 6.431204 32 1 0 -3.802793 3.153831 6.427216 33 1 0 -2.841789 5.435541 6.195352 34 1 0 -0.380756 5.719234 5.967442 35 1 0 1.101662 3.736666 5.972283 36 1 0 0.659756 1.908591 3.774679 37 1 0 0.694866 1.569611 1.339709 38 9 0 -1.310864 -0.163953 -0.594040 39 9 0 -0.000734 -1.888148 -0.436126 40 9 0 0.841105 0.109987 -0.680982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499863 0.000000 3 C 2.509677 1.395030 0.000000 4 C 3.796906 2.425917 1.394366 0.000000 5 C 4.299969 2.800870 2.415697 1.401395 0.000000 6 C 3.791285 2.417041 2.783856 2.425329 1.403938 7 C 2.516802 1.400255 2.413387 2.797363 2.420847 8 H 2.722543 2.156580 3.397328 3.882417 3.403645 9 H 4.673723 3.408522 3.868834 3.399226 2.145373 10 O 5.659244 4.160461 3.698588 2.454442 1.363404 11 C 6.580621 5.105926 4.296887 2.906367 2.434369 12 C 7.886264 6.392722 5.718687 4.353528 3.632583 13 C 9.063218 7.597130 6.747445 5.376163 4.930972 14 N 10.237085 8.758764 8.020556 6.662305 6.051388 15 C 11.424226 9.966831 9.119622 7.769007 7.315850 16 H 12.285207 10.818098 10.043227 8.693846 8.137713 17 H 11.364912 9.950670 9.048758 7.752476 7.435924 18 H 11.734975 10.282433 9.353731 7.988661 7.629616 19 H 10.498702 9.002281 8.345840 6.973547 6.225072 20 H 8.916185 7.501516 6.565319 5.259315 5.026848 21 H 9.348682 7.900171 6.954076 5.576304 5.268678 22 H 8.252932 6.755376 6.201091 4.854527 3.956795 23 H 7.811833 6.337748 5.813421 4.538725 3.684811 24 H 6.377392 4.962478 4.009169 2.689081 2.619856 25 C 6.935116 5.540068 4.585725 3.268672 3.150995 26 C 7.445907 6.162606 4.991147 3.803713 4.132286 27 C 8.153740 6.980808 5.806245 4.779646 5.197580 28 C 8.375570 7.224299 6.214378 5.238499 5.461707 29 C 7.919565 6.696183 5.888108 4.858812 4.759172 30 C 7.196190 5.845905 5.093571 3.910264 3.573082 31 H 7.075162 5.705346 5.194755 4.057014 3.369636 32 H 8.344579 7.184166 6.526484 5.595900 5.381930 33 H 9.102956 8.043655 7.044448 6.175458 6.460921 34 H 8.735692 7.649993 6.392775 5.471153 6.059548 35 H 7.533037 6.282332 5.026969 3.884435 4.371411 36 H 4.652592 3.399663 2.144296 1.082593 2.168115 37 H 2.711016 2.150900 1.085282 2.146660 3.397243 38 F 1.356343 2.371462 3.202874 4.433946 4.944677 39 F 1.353177 2.366377 3.612584 4.762584 4.982966 40 F 1.353932 2.366548 2.791467 4.166284 4.979129 6 7 8 9 10 6 C 0.000000 7 C 1.387218 0.000000 8 H 2.145254 1.085072 0.000000 9 H 1.085209 2.159115 2.490206 0.000000 10 O 2.336132 3.621363 4.480770 2.517047 0.000000 11 C 3.678123 4.848452 5.793092 3.952273 1.440123 12 C 4.621523 5.921818 6.747015 4.571561 2.354344 13 C 6.044043 7.285355 8.163998 6.075253 3.759954 14 N 7.002594 8.300663 9.088438 6.849425 4.798707 15 C 8.351575 9.614812 10.443903 8.263352 6.114469 16 H 9.079897 10.373785 11.145383 8.888026 6.893995 17 H 8.514772 9.703652 10.561446 8.520297 6.348383 18 H 8.746993 10.002231 10.876243 8.716591 6.437616 19 H 7.082039 8.432440 9.166473 6.812248 4.894649 20 H 6.203349 7.337562 8.257166 6.368118 4.049056 21 H 6.468711 7.681563 8.604869 6.571203 4.142342 22 H 4.777192 6.137891 6.881947 4.550210 2.597551 23 H 4.465941 5.755164 6.493811 4.303042 2.503704 24 H 3.927710 4.922035 5.917555 4.379248 2.074083 25 C 4.425980 5.465321 6.445268 4.800325 2.451267 26 C 5.492069 6.364610 7.405292 6.015676 3.665158 27 C 6.485134 7.266449 8.286619 7.020386 4.815688 28 C 6.588120 7.380044 8.319400 7.019905 5.056152 29 C 5.726776 6.616376 7.474321 6.009399 4.257167 30 C 4.579548 5.618756 6.491047 4.804531 2.899415 31 H 4.108095 5.231895 5.987883 4.124872 2.613331 32 H 6.159744 7.010617 7.768321 6.340621 4.910648 33 H 7.538051 8.256861 9.170978 7.977288 6.111813 34 H 7.376618 8.074615 9.117298 7.977648 5.754894 35 H 5.774465 6.589512 7.656819 6.359534 3.979051 36 H 3.414242 3.879646 4.964708 4.301230 2.751767 37 H 3.869137 3.397644 4.294924 4.954092 4.591725 38 F 4.442270 3.226502 3.324818 5.271807 6.267726 39 F 4.158770 2.789106 2.490523 4.828199 6.287165 40 F 4.749050 3.612630 3.947650 5.710809 6.325206 11 12 13 14 15 11 C 0.000000 12 C 1.536254 0.000000 13 C 2.575404 1.530331 0.000000 14 N 3.844886 2.455351 1.461165 0.000000 15 C 5.005693 3.778359 2.433551 1.458796 0.000000 16 H 5.900314 4.549501 3.372483 2.095512 1.094883 17 H 5.186948 4.123860 2.730889 2.094874 1.096644 18 H 5.222584 4.152681 2.726696 2.165124 1.106524 19 H 4.094494 2.629987 2.031737 1.019259 2.032941 20 H 2.800237 2.162337 1.099777 2.075662 2.667299 21 H 2.837578 2.176875 1.106045 2.147630 2.708912 22 H 2.150340 1.098627 2.167511 2.736396 4.091767 23 H 2.146545 1.095255 2.150386 2.645163 4.027057 24 H 1.098984 2.156984 2.796296 4.109726 5.118394 25 C 1.520953 2.556551 3.142828 4.496063 5.448847 26 C 2.537816 3.484049 3.523308 4.939971 5.575856 27 C 3.825040 4.681539 4.608688 5.926842 6.401940 28 C 4.328945 5.116196 5.256261 6.465286 7.045003 29 C 3.821131 4.537640 5.012128 6.137560 6.950027 30 C 2.536866 3.289905 4.035995 5.189231 6.194671 31 H 2.729418 3.279263 4.317738 5.296850 6.458349 32 H 4.687095 5.299693 5.856872 6.861577 7.699201 33 H 5.415523 6.165771 6.224942 7.376586 7.849918 34 H 4.690497 5.515867 5.230963 6.520917 6.797839 35 H 2.736389 3.619163 3.423270 4.849224 5.354334 36 H 2.631396 4.135213 4.895286 6.276325 7.243391 37 H 4.958384 6.428315 7.295999 8.630496 9.622464 38 F 7.187701 8.548819 9.741128 10.960544 12.152649 39 F 7.353827 8.520754 9.775622 10.838532 12.082638 40 F 7.033293 8.388208 9.412527 10.636792 11.720280 16 17 18 19 20 16 H 0.000000 17 H 1.769036 0.000000 18 H 1.784045 1.776734 0.000000 19 H 2.347757 2.935113 2.492052 0.000000 20 H 3.670163 2.499056 3.041321 2.922523 0.000000 21 H 3.700285 3.110600 2.532536 2.463021 1.765194 22 H 4.723282 4.677450 4.366022 2.477954 3.073730 23 H 4.657662 4.260050 4.646743 2.901702 2.506029 24 H 6.068446 5.063570 5.392849 4.594285 2.571206 25 C 6.403706 5.724744 5.352340 4.620849 3.483257 26 C 6.619723 5.694158 5.306510 5.229922 3.580119 27 C 7.420735 6.593510 5.919505 6.105415 4.757347 28 C 7.980017 7.419226 6.521766 6.428438 5.645910 29 C 7.807637 7.447985 6.563257 5.948041 5.588107 30 C 7.047701 6.662476 6.012817 5.043447 4.626853 31 H 7.207721 7.006051 6.399145 5.016051 5.019729 32 H 8.480195 8.289853 7.291663 6.538280 6.529165 33 H 8.759728 8.242337 7.223666 7.301699 6.615802 34 H 7.834802 6.878402 6.231369 6.789852 5.223918 35 H 6.437948 5.264551 5.160408 5.340244 3.144334 36 H 8.232195 7.173797 7.367790 6.664561 4.685762 37 H 10.594344 9.472426 9.796391 9.024991 7.007056 38 F 13.033257 12.167812 12.370943 11.144823 9.683832 39 F 12.875713 12.027164 12.488212 11.076584 9.644798 40 F 12.625660 11.543542 12.017857 11.010249 9.116962 21 22 23 24 25 21 H 0.000000 22 H 2.526200 0.000000 23 H 3.072926 1.765048 0.000000 24 H 3.156938 3.054666 2.485511 0.000000 25 C 2.823786 2.775549 3.476634 2.151866 0.000000 26 C 2.954499 3.890294 4.408417 2.636472 1.399945 27 C 3.806979 4.886749 5.679278 4.023317 2.430055 28 C 4.423551 5.026243 6.151652 4.812874 2.808405 29 C 4.338625 4.224205 5.525546 4.564814 2.426325 30 C 3.612243 3.017921 4.210484 3.410034 1.400750 31 H 4.095496 2.760327 4.039379 3.747516 2.152640 32 H 5.195861 4.806574 6.248986 5.516897 3.408092 33 H 5.320570 6.024898 7.214543 5.879378 3.894997 34 H 4.389129 5.816870 6.487339 4.703795 3.411288 35 H 3.008185 4.283097 4.400726 2.398675 2.156487 36 H 4.966168 4.740996 4.492723 2.229893 2.737125 37 H 7.422773 6.981909 6.587122 4.530087 5.078639 38 F 9.904299 8.798652 8.602242 7.113387 7.294516 39 F 10.172654 8.856518 8.296223 7.176253 7.888295 40 F 9.683940 8.893512 8.322745 6.634875 7.367457 26 27 28 29 30 26 C 0.000000 27 C 1.396243 0.000000 28 C 2.417361 1.395194 0.000000 29 C 2.784705 2.414038 1.396897 0.000000 30 C 2.412167 2.790283 2.420560 1.394519 0.000000 31 H 3.395726 3.876394 3.405296 2.155752 1.086198 32 H 3.871464 3.400057 2.156780 1.086787 2.151371 33 H 3.403239 2.156556 1.086597 2.158083 3.405240 34 H 2.153810 1.086716 2.157038 3.401425 3.876974 35 H 1.088445 2.153972 3.401587 3.873125 3.399720 36 H 2.932566 3.923716 4.591740 4.463809 3.630172 37 H 5.202574 5.887734 6.400220 6.293655 5.664720 38 F 7.781335 8.286564 8.328744 7.868534 7.342288 39 F 8.523872 9.317838 9.515777 8.946843 8.123996 40 F 7.655193 8.348644 8.743594 8.487724 7.813592 31 32 33 34 35 31 H 0.000000 32 H 2.479282 0.000000 33 H 4.302985 2.486662 0.000000 34 H 4.963056 4.301513 2.487792 0.000000 35 H 4.295845 4.959873 4.299621 2.475514 0.000000 36 H 4.054781 5.338625 5.528096 4.517951 2.892508 37 H 5.927287 6.972905 7.143570 6.308109 5.130531 38 F 7.221033 8.155700 8.932744 8.861718 8.009477 39 F 7.865864 9.326450 10.280297 9.950999 8.597762 40 F 7.852550 9.019825 9.445062 8.783970 7.581993 36 37 38 39 40 36 H 0.000000 37 H 2.458702 0.000000 38 F 5.221541 3.281400 0.000000 39 F 5.708096 3.948867 2.171227 0.000000 40 F 4.808407 2.497014 2.171077 2.182016 0.000000 Stoichiometry C17H18F3NO Framework group C1[X(C17H18F3NO)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.927404 -0.184089 0.323094 2 6 0 3.468000 -0.407736 0.059065 3 6 0 2.508864 0.157677 0.899586 4 6 0 1.148152 0.005152 0.636041 5 6 0 0.739446 -0.727748 -0.486333 6 6 0 1.703733 -1.293381 -1.335599 7 6 0 3.054860 -1.133183 -1.065104 8 1 0 3.794440 -1.580929 -1.720792 9 1 0 1.366220 -1.862474 -2.195771 10 8 0 -0.555594 -0.961219 -0.843034 11 6 0 -1.635469 -0.561704 0.021958 12 6 0 -2.824548 -1.427341 -0.421708 13 6 0 -4.067372 -1.287330 0.460163 14 7 0 -5.098716 -2.231690 0.036470 15 6 0 -6.317131 -2.136859 0.833063 16 1 0 -7.071162 -2.820276 0.429150 17 1 0 -6.102657 -2.449060 1.862218 18 1 0 -6.756832 -1.122439 0.877883 19 1 0 -5.326694 -2.049683 -0.940151 20 1 0 -3.807844 -1.527646 1.501510 21 1 0 -4.420085 -0.239033 0.462017 22 1 0 -3.070175 -1.167935 -1.460629 23 1 0 -2.504211 -2.474696 -0.417818 24 1 0 -1.375280 -0.823146 1.057195 25 6 0 -1.906059 0.932244 -0.068597 26 6 0 -2.245901 1.665367 1.074593 27 6 0 -2.537530 3.028000 0.986969 28 6 0 -2.484373 3.674585 -0.248211 29 6 0 -2.139471 2.951907 -1.392808 30 6 0 -1.854195 1.589748 -1.304355 31 1 0 -1.572492 1.032097 -2.192890 32 1 0 -2.089292 3.451377 -2.356715 33 1 0 -2.704175 4.736392 -0.318544 34 1 0 -2.797989 3.583445 1.883960 35 1 0 -2.281287 1.167615 2.041910 36 1 0 0.424336 0.472582 1.291485 37 1 0 2.822722 0.722106 1.771795 38 9 0 5.385805 0.949148 -0.264537 39 9 0 5.688779 -1.197783 -0.150001 40 9 0 5.189612 -0.063427 1.645901 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4780561 0.1153044 0.1020295 Standard basis: 6-31G(d) (6D, 7F) There are 366 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 688 primitive gaussians, 366 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1745.2540650383 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 4.08D-04 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-13362/379055/Gau-16304.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000647 0.000132 0.000475 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Petite list 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1088.14218323 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000078349 0.000109050 0.000004173 2 6 0.000140970 0.000265032 -0.000065364 3 6 0.000025236 -0.000140541 -0.000072265 4 6 -0.000034470 -0.000056781 0.000194262 5 6 -0.000097509 0.000393055 0.000073183 6 6 -0.000039133 -0.000146831 -0.000059286 7 6 -0.000131392 -0.000022106 0.000053294 8 1 0.000005483 -0.000038733 0.000007847 9 1 0.000001252 -0.000006238 0.000004208 10 8 0.000276103 -0.000228229 -0.000102921 11 6 -0.000265563 0.000149322 0.000016653 12 6 -0.000033216 0.000030351 0.000035502 13 6 -0.000018433 -0.000061823 0.000021094 14 7 -0.000012565 0.000071941 -0.000021543 15 6 -0.000013983 -0.000029323 -0.000011155 16 1 -0.000009180 -0.000001304 0.000009611 17 1 0.000023315 -0.000005715 0.000000670 18 1 0.000003289 0.000009163 -0.000009252 19 1 0.000019049 -0.000021930 0.000010280 20 1 0.000014181 0.000000341 -0.000003646 21 1 -0.000009222 0.000006554 0.000005715 22 1 0.000013558 0.000003198 0.000022393 23 1 -0.000000967 0.000000701 -0.000027832 24 1 0.000105115 -0.000051967 -0.000033040 25 6 0.000068405 -0.000027551 -0.000074751 26 6 0.000061646 -0.000018054 0.000075770 27 6 0.000026027 0.000001938 0.000003633 28 6 -0.000018835 0.000020489 -0.000007617 29 6 0.000005020 -0.000015797 0.000008199 30 6 -0.000069142 0.000008659 0.000003315 31 1 -0.000002324 -0.000021624 0.000012181 32 1 -0.000010653 -0.000002028 -0.000005750 33 1 -0.000001380 0.000006374 0.000015742 34 1 0.000011487 0.000007630 -0.000001738 35 1 0.000003335 0.000015403 -0.000031940 36 1 0.000020757 -0.000020551 -0.000046349 37 1 -0.000002079 0.000003537 0.000007805 38 9 -0.000069659 -0.000041790 -0.000006898 39 9 0.000042728 -0.000090374 -0.000034106 40 9 -0.000105597 -0.000053448 0.000029923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000393055 RMS 0.000077985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000175671 RMS 0.000039458 Search for a local minimum. Step number 18 out of a maximum of 216 All quantities 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 11 13 14 15 16 17 18 DE= -1.31D-05 DEPred=-9.88D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 6.10D-02 DXNew= 8.5756D-01 1.8311D-01 Trust test= 1.33D+00 RLast= 6.10D-02 DXMaxT set to 5.10D-01 ITU= 1 1 1 1 1 0 -1 -1 0 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00179 0.00228 0.00298 0.00534 0.00614 Eigenvalues --- 0.00974 0.01044 0.01884 0.01913 0.02397 Eigenvalues --- 0.02684 0.02780 0.02803 0.02809 0.02820 Eigenvalues --- 0.02824 0.02831 0.02834 0.02844 0.02846 Eigenvalues --- 0.02850 0.02852 0.02853 0.02857 0.02914 Eigenvalues --- 0.03005 0.03030 0.03351 0.04549 0.04831 Eigenvalues --- 0.05054 0.05515 0.06195 0.07085 0.07709 Eigenvalues --- 0.08234 0.08569 0.09181 0.10899 0.11105 Eigenvalues --- 0.11512 0.12412 0.12871 0.15692 0.15920 Eigenvalues --- 0.15987 0.15998 0.15999 0.16000 0.16001 Eigenvalues --- 0.16002 0.16009 0.16020 0.16074 0.16209 Eigenvalues --- 0.19478 0.21761 0.21894 0.22001 0.22002 Eigenvalues --- 0.22395 0.22938 0.23279 0.23526 0.23689 Eigenvalues --- 0.23878 0.24007 0.24902 0.25083 0.25578 Eigenvalues --- 0.26011 0.28187 0.28582 0.30206 0.31343 Eigenvalues --- 0.31885 0.31943 0.32018 0.32056 0.32133 Eigenvalues --- 0.32179 0.32228 0.32465 0.32866 0.32994 Eigenvalues --- 0.33068 0.33185 0.33215 0.33256 0.33310 Eigenvalues --- 0.33316 0.33414 0.35126 0.38154 0.38577 Eigenvalues --- 0.40906 0.44324 0.44820 0.47422 0.48066 Eigenvalues --- 0.49281 0.50218 0.50416 0.50484 0.50597 Eigenvalues --- 0.54873 0.55950 0.56134 0.56307 0.56563 Eigenvalues --- 0.56710 0.56917 0.57338 0.65381 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.03863079D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.42357 -0.35452 -0.22675 0.15697 0.00074 Iteration 1 RMS(Cart)= 0.00931536 RMS(Int)= 0.00004333 Iteration 2 RMS(Cart)= 0.00005301 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83433 0.00002 -0.00010 0.00008 -0.00003 2.83430 R2 2.56312 0.00005 -0.00003 0.00011 0.00008 2.56320 R3 2.55713 0.00010 0.00001 0.00031 0.00032 2.55745 R4 2.55856 -0.00012 -0.00025 -0.00037 -0.00062 2.55795 R5 2.63622 -0.00007 -0.00006 -0.00017 -0.00022 2.63600 R6 2.64610 0.00010 -0.00011 0.00025 0.00014 2.64624 R7 2.63497 0.00012 0.00000 0.00021 0.00021 2.63518 R8 2.05089 0.00000 -0.00012 -0.00002 -0.00014 2.05074 R9 2.64825 -0.00010 -0.00025 -0.00009 -0.00034 2.64791 R10 2.04580 -0.00003 0.00006 -0.00015 -0.00009 2.04571 R11 2.65306 0.00014 0.00003 0.00016 0.00019 2.65325 R12 2.57646 -0.00010 -0.00006 0.00003 -0.00003 2.57643 R13 2.62146 -0.00005 -0.00006 -0.00006 -0.00012 2.62135 R14 2.05075 0.00001 0.00000 -0.00002 -0.00002 2.05073 R15 2.05049 0.00003 0.00000 0.00007 0.00007 2.05056 R16 2.72144 0.00001 0.00007 0.00017 0.00024 2.72168 R17 2.90310 0.00002 -0.00060 0.00046 -0.00014 2.90296 R18 2.07678 0.00009 0.00014 0.00014 0.00028 2.07706 R19 2.87419 -0.00006 0.00035 -0.00046 -0.00012 2.87407 R20 2.89191 -0.00002 -0.00010 0.00013 0.00003 2.89194 R21 2.07610 0.00000 0.00011 -0.00008 0.00003 2.07613 R22 2.06973 0.00000 -0.00006 -0.00002 -0.00008 2.06965 R23 2.76120 -0.00003 0.00006 -0.00006 0.00000 2.76120 R24 2.07828 0.00001 0.00002 -0.00003 -0.00001 2.07827 R25 2.09012 0.00001 -0.00004 0.00006 0.00002 2.09015 R26 2.75672 -0.00002 0.00000 -0.00005 -0.00006 2.75667 R27 1.92612 0.00000 -0.00002 -0.00002 -0.00004 1.92608 R28 2.06903 0.00001 -0.00006 0.00003 -0.00003 2.06900 R29 2.07236 0.00002 -0.00006 0.00003 -0.00003 2.07233 R30 2.09103 0.00001 -0.00003 0.00004 0.00001 2.09104 R31 2.64551 0.00002 -0.00007 0.00000 -0.00008 2.64543 R32 2.64703 0.00006 -0.00012 0.00015 0.00003 2.64707 R33 2.63852 0.00001 -0.00002 -0.00001 -0.00003 2.63849 R34 2.05686 0.00001 -0.00005 0.00003 -0.00003 2.05684 R35 2.63654 0.00004 -0.00007 0.00008 0.00001 2.63655 R36 2.05360 0.00001 -0.00004 0.00001 -0.00003 2.05357 R37 2.63975 0.00003 -0.00002 0.00006 0.00004 2.63980 R38 2.05337 0.00001 -0.00005 0.00001 -0.00003 2.05334 R39 2.63526 0.00000 -0.00015 0.00003 -0.00012 2.63514 R40 2.05373 0.00001 -0.00005 0.00003 -0.00002 2.05371 R41 2.05262 0.00002 -0.00015 0.00012 -0.00003 2.05259 A1 1.95753 -0.00001 -0.00039 0.00019 -0.00019 1.95734 A2 1.95436 -0.00001 -0.00026 -0.00004 -0.00030 1.95406 A3 1.95381 0.00005 0.00058 0.00006 0.00064 1.95445 A4 1.85904 -0.00001 -0.00038 0.00005 -0.00034 1.85870 A5 1.85811 0.00001 0.00039 0.00001 0.00040 1.85851 A6 1.87483 -0.00003 0.00006 -0.00028 -0.00021 1.87462 A7 2.09728 0.00018 0.00087 0.00078 0.00165 2.09893 A8 2.10095 -0.00015 -0.00077 -0.00077 -0.00155 2.09940 A9 2.08385 -0.00002 -0.00010 -0.00002 -0.00012 2.08373 A10 2.10916 0.00003 -0.00002 0.00001 -0.00001 2.10915 A11 2.08999 -0.00001 0.00012 -0.00007 0.00005 2.09004 A12 2.08404 -0.00002 -0.00011 0.00006 -0.00004 2.08399 A13 2.08654 -0.00001 0.00014 0.00001 0.00015 2.08670 A14 2.08380 -0.00004 -0.00045 0.00000 -0.00044 2.08336 A15 2.11263 0.00004 0.00031 -0.00001 0.00030 2.11294 A16 2.08848 -0.00001 -0.00012 0.00001 -0.00011 2.08837 A17 2.18476 0.00014 -0.00007 0.00025 0.00018 2.18494 A18 2.00993 -0.00013 0.00019 -0.00026 -0.00007 2.00986 A19 2.09959 0.00000 0.00001 -0.00003 -0.00002 2.09957 A20 2.06819 0.00000 0.00031 -0.00004 0.00027 2.06846 A21 2.11535 0.00000 -0.00032 0.00007 -0.00024 2.11511 A22 2.09872 0.00000 0.00009 0.00002 0.00012 2.09884 A23 2.09188 0.00002 0.00012 0.00003 0.00016 2.09203 A24 2.09253 -0.00002 -0.00022 -0.00007 -0.00028 2.09225 A25 2.10320 0.00009 -0.00033 0.00006 -0.00028 2.10292 A26 1.82411 -0.00004 -0.00067 0.00070 0.00003 1.82414 A27 1.89892 -0.00004 0.00013 -0.00036 -0.00022 1.89870 A28 1.94995 0.00010 -0.00010 0.00007 -0.00003 1.94992 A29 1.89784 0.00003 -0.00125 0.00052 -0.00073 1.89711 A30 1.98075 -0.00006 0.00142 -0.00069 0.00073 1.98148 A31 1.90909 0.00001 0.00036 -0.00020 0.00017 1.90925 A32 1.99393 0.00001 -0.00019 0.00022 0.00004 1.99397 A33 1.88926 0.00002 0.00074 -0.00014 0.00059 1.88985 A34 1.88749 -0.00003 -0.00055 0.00006 -0.00049 1.88700 A35 1.91960 -0.00003 -0.00010 -0.00019 -0.00028 1.91931 A36 1.89966 0.00002 0.00040 -0.00006 0.00034 1.90001 A37 1.86977 0.00000 -0.00033 0.00010 -0.00023 1.86955 A38 1.92517 0.00003 -0.00004 0.00031 0.00026 1.92543 A39 1.91135 0.00000 -0.00011 0.00008 -0.00003 1.91131 A40 1.92481 -0.00001 0.00001 -0.00011 -0.00010 1.92471 A41 1.87539 -0.00001 -0.00006 -0.00008 -0.00015 1.87524 A42 1.96921 -0.00002 0.00014 -0.00014 0.00000 1.96921 A43 1.85539 0.00001 0.00006 -0.00006 0.00000 1.85539 A44 1.97053 0.00001 0.00008 0.00004 0.00013 1.97066 A45 1.89685 0.00000 0.00015 -0.00001 0.00015 1.89699 A46 1.90159 -0.00001 0.00018 -0.00010 0.00008 1.90167 A47 1.91047 0.00000 0.00003 0.00001 0.00004 1.91051 A48 1.90774 0.00001 0.00002 -0.00008 -0.00006 1.90768 A49 1.99721 0.00000 0.00001 0.00007 0.00008 1.99729 A50 1.87884 0.00000 -0.00005 0.00002 -0.00003 1.87881 A51 1.88969 0.00000 -0.00003 -0.00001 -0.00003 1.88966 A52 1.87622 0.00000 0.00001 -0.00002 -0.00001 1.87621 A53 2.10476 -0.00006 0.00024 -0.00029 -0.00005 2.10471 A54 2.10249 0.00004 -0.00023 0.00011 -0.00012 2.10237 A55 2.07554 0.00002 -0.00001 0.00016 0.00015 2.07570 A56 2.10660 -0.00001 -0.00004 -0.00010 -0.00013 2.10646 A57 2.08763 0.00003 0.00005 0.00014 0.00020 2.08783 A58 2.08895 -0.00001 -0.00002 -0.00004 -0.00006 2.08889 A59 2.09426 0.00000 0.00004 0.00000 0.00005 2.09431 A60 2.09103 -0.00001 -0.00006 -0.00004 -0.00010 2.09093 A61 2.09787 0.00000 0.00001 0.00003 0.00005 2.09792 A62 2.08870 0.00000 -0.00006 0.00007 0.00001 2.08871 A63 2.09724 0.00000 0.00001 0.00000 0.00001 2.09724 A64 2.09723 0.00000 0.00004 -0.00006 -0.00002 2.09721 A65 2.09888 0.00000 0.00000 -0.00002 -0.00002 2.09886 A66 2.09483 0.00000 -0.00004 0.00004 0.00000 2.09483 A67 2.08947 0.00000 0.00004 -0.00002 0.00002 2.08949 A68 2.10236 -0.00002 0.00007 -0.00012 -0.00006 2.10231 A69 2.08322 0.00000 -0.00033 0.00014 -0.00019 2.08302 A70 2.09746 0.00001 0.00026 -0.00001 0.00025 2.09771 D1 -1.52737 -0.00007 -0.00778 -0.01141 -0.01919 -1.54657 D2 1.56333 -0.00007 -0.00786 -0.01173 -0.01959 1.54374 D3 2.66680 -0.00004 -0.00683 -0.01157 -0.01841 2.64839 D4 -0.52569 -0.00004 -0.00691 -0.01189 -0.01880 -0.54449 D5 0.56006 -0.00003 -0.00714 -0.01123 -0.01837 0.54169 D6 -2.63242 -0.00004 -0.00722 -0.01154 -0.01876 -2.65119 D7 3.09497 -0.00001 -0.00098 0.00005 -0.00092 3.09405 D8 -0.04910 -0.00001 -0.00024 -0.00017 -0.00041 -0.04951 D9 0.00377 0.00000 -0.00088 0.00039 -0.00049 0.00328 D10 -3.14030 0.00000 -0.00014 0.00017 0.00002 -3.14027 D11 -3.09693 0.00000 0.00070 -0.00015 0.00054 -3.09639 D12 0.05658 0.00001 0.00072 0.00055 0.00127 0.05784 D13 -0.00584 0.00000 0.00065 -0.00044 0.00021 -0.00563 D14 -3.13552 0.00001 0.00067 0.00026 0.00093 -3.13459 D15 0.00210 0.00000 0.00061 -0.00020 0.00041 0.00251 D16 -3.11776 -0.00002 0.00028 -0.00040 -0.00012 -3.11788 D17 -3.13702 0.00000 -0.00013 0.00003 -0.00010 -3.13713 D18 0.02630 -0.00001 -0.00046 -0.00018 -0.00063 0.02566 D19 -0.00591 0.00001 -0.00010 0.00005 -0.00005 -0.00596 D20 3.12767 -0.00002 0.00028 -0.00046 -0.00018 3.12749 D21 3.11359 0.00002 0.00022 0.00026 0.00048 3.11407 D22 -0.03601 -0.00001 0.00060 -0.00025 0.00035 -0.03566 D23 0.00387 -0.00001 -0.00012 -0.00011 -0.00023 0.00364 D24 3.13491 -0.00002 -0.00015 -0.00028 -0.00043 3.13449 D25 -3.13049 0.00001 -0.00047 0.00035 -0.00011 -3.13060 D26 0.00055 0.00001 -0.00049 0.00018 -0.00031 0.00025 D27 -0.11135 0.00004 0.00475 0.00240 0.00715 -0.10420 D28 3.02255 0.00001 0.00512 0.00190 0.00702 3.02957 D29 0.00204 0.00001 -0.00015 0.00031 0.00015 0.00219 D30 3.13171 -0.00001 -0.00017 -0.00039 -0.00057 3.13115 D31 -3.12872 0.00001 -0.00013 0.00048 0.00035 -3.12837 D32 0.00096 0.00000 -0.00015 -0.00022 -0.00037 0.00059 D33 -2.77958 -0.00010 -0.00570 -0.00189 -0.00759 -2.78717 D34 -0.75467 -0.00011 -0.00742 -0.00110 -0.00852 -0.76319 D35 1.35483 -0.00006 -0.00693 -0.00155 -0.00848 1.34635 D36 3.03367 -0.00003 -0.00067 0.00081 0.00014 3.03381 D37 -1.10454 -0.00004 -0.00037 0.00061 0.00024 -1.10430 D38 0.91563 -0.00004 -0.00066 0.00069 0.00003 0.91566 D39 1.00800 0.00003 0.00008 0.00063 0.00071 1.00871 D40 -3.13021 0.00001 0.00038 0.00043 0.00081 -3.12940 D41 -1.11003 0.00001 0.00009 0.00051 0.00060 -1.10943 D42 -1.12085 0.00004 -0.00043 0.00097 0.00054 -1.12031 D43 1.02412 0.00002 -0.00013 0.00078 0.00064 1.02477 D44 3.04430 0.00002 -0.00042 0.00085 0.00043 3.04473 D45 -2.47687 -0.00004 -0.00292 0.00045 -0.00247 -2.47935 D46 0.69482 -0.00001 -0.00276 0.00110 -0.00166 0.69317 D47 1.74928 -0.00002 -0.00295 -0.00003 -0.00299 1.74630 D48 -1.36220 0.00001 -0.00279 0.00062 -0.00217 -1.36437 D49 -0.37330 -0.00001 -0.00257 -0.00009 -0.00266 -0.37596 D50 2.79840 0.00001 -0.00241 0.00056 -0.00185 2.79655 D51 -3.05250 0.00000 0.00056 -0.00153 -0.00097 -3.05347 D52 -0.99200 0.00001 0.00039 -0.00140 -0.00101 -0.99301 D53 1.04392 0.00001 0.00040 -0.00149 -0.00109 1.04283 D54 1.10227 -0.00001 -0.00020 -0.00136 -0.00156 1.10071 D55 -3.12041 0.00000 -0.00037 -0.00123 -0.00160 -3.12202 D56 -1.08449 0.00000 -0.00036 -0.00132 -0.00168 -1.08617 D57 -0.94119 -0.00001 0.00002 -0.00134 -0.00133 -0.94252 D58 1.11930 0.00000 -0.00015 -0.00121 -0.00137 1.11794 D59 -3.12796 0.00000 -0.00014 -0.00131 -0.00145 -3.12941 D60 -3.13143 0.00000 -0.00033 0.00047 0.00014 -3.13129 D61 -1.01957 0.00001 0.00005 0.00037 0.00042 -1.01914 D62 1.06929 -0.00001 -0.00014 0.00026 0.00012 1.06941 D63 -3.10203 0.00000 0.00025 0.00015 0.00040 -3.10163 D64 -0.97013 0.00000 -0.00024 0.00046 0.00022 -0.96991 D65 1.14174 0.00000 0.00014 0.00036 0.00050 1.14223 D66 3.07893 -0.00001 -0.00052 -0.00032 -0.00084 3.07809 D67 -1.15037 -0.00001 -0.00055 -0.00034 -0.00089 -1.15126 D68 0.95454 -0.00001 -0.00052 -0.00037 -0.00089 0.95365 D69 0.96977 -0.00002 -0.00089 -0.00027 -0.00116 0.96861 D70 3.02365 -0.00002 -0.00092 -0.00029 -0.00121 3.02244 D71 -1.15462 -0.00001 -0.00089 -0.00032 -0.00121 -1.15583 D72 -3.10474 0.00002 0.00030 0.00074 0.00105 -3.10369 D73 0.03872 0.00003 0.00125 0.00050 0.00175 0.04047 D74 0.00721 0.00000 0.00014 0.00010 0.00024 0.00745 D75 -3.13252 0.00001 0.00109 -0.00015 0.00094 -3.13157 D76 3.10970 -0.00002 -0.00041 -0.00070 -0.00111 3.10859 D77 -0.05023 -0.00001 -0.00070 -0.00021 -0.00090 -0.05113 D78 -0.00229 0.00000 -0.00026 -0.00005 -0.00030 -0.00259 D79 3.12097 0.00001 -0.00054 0.00045 -0.00010 3.12088 D80 -0.00647 0.00000 0.00018 -0.00008 0.00010 -0.00636 D81 -3.13979 0.00000 0.00037 -0.00019 0.00017 -3.13962 D82 3.13326 -0.00001 -0.00077 0.00017 -0.00060 3.13266 D83 -0.00006 -0.00001 -0.00058 0.00005 -0.00053 -0.00059 D84 0.00071 0.00000 -0.00039 0.00001 -0.00038 0.00033 D85 -3.13429 -0.00001 -0.00034 -0.00007 -0.00041 -3.13470 D86 3.13400 0.00000 -0.00057 0.00012 -0.00045 3.13355 D87 -0.00100 -0.00001 -0.00053 0.00005 -0.00048 -0.00148 D88 0.00418 0.00000 0.00027 0.00004 0.00032 0.00449 D89 -3.13385 0.00000 0.00026 -0.00008 0.00018 -3.13367 D90 3.13918 0.00001 0.00023 0.00012 0.00034 3.13953 D91 0.00115 0.00000 0.00021 0.00000 0.00021 0.00136 D92 -0.00338 0.00000 0.00005 -0.00002 0.00003 -0.00336 D93 -3.12649 -0.00001 0.00035 -0.00052 -0.00018 -3.12667 D94 3.13466 0.00000 0.00006 0.00010 0.00016 3.13482 D95 0.01155 -0.00001 0.00036 -0.00040 -0.00004 0.01150 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.053382 0.001800 NO RMS Displacement 0.009317 0.001200 NO Predicted change in Energy=-4.349954D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.150366 -0.587502 -0.065221 2 6 0 -0.100225 -0.424390 1.424889 3 6 0 0.341922 0.773520 1.986403 4 6 0 0.340365 0.958801 3.368516 5 6 0 -0.108362 -0.072916 4.203746 6 6 0 -0.557615 -1.277627 3.639684 7 6 0 -0.554309 -1.449979 2.263280 8 1 0 -0.893869 -2.387433 1.835095 9 1 0 -0.894757 -2.066712 4.304018 10 8 0 -0.144434 -0.021693 5.565693 11 6 0 0.416606 1.102509 6.269773 12 6 0 0.659886 0.582080 7.694488 13 6 0 1.398678 1.565381 8.605132 14 7 0 1.689406 0.942503 9.894514 15 6 0 2.382975 1.837663 10.814106 16 1 0 2.514340 1.338499 11.779670 17 1 0 3.380405 2.062720 10.417772 18 1 0 1.869155 2.801899 10.989156 19 1 0 0.811600 0.646416 10.319527 20 1 0 2.360270 1.838934 8.146871 21 1 0 0.822696 2.504602 8.702449 22 1 0 -0.311234 0.319078 8.135816 23 1 0 1.243077 -0.342297 7.624449 24 1 0 1.385546 1.356013 5.817023 25 6 0 -0.499370 2.315374 6.214523 26 6 0 0.031653 3.603620 6.079744 27 6 0 -0.804201 4.721996 6.074073 28 6 0 -2.184777 4.561575 6.195965 29 6 0 -2.723369 3.279002 6.323687 30 6 0 -1.886666 2.163519 6.334948 31 1 0 -2.307576 1.165855 6.420364 32 1 0 -3.798505 3.146955 6.411583 33 1 0 -2.838320 5.429578 6.185440 34 1 0 -0.376642 5.715266 5.966723 35 1 0 1.107245 3.734037 5.975931 36 1 0 0.667830 1.906097 3.777532 37 1 0 0.693902 1.572682 1.342102 38 9 0 -1.333820 -0.176447 -0.585080 39 9 0 0.005441 -1.878989 -0.438483 40 9 0 0.812856 0.132598 -0.686436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499849 0.000000 3 C 2.510754 1.394912 0.000000 4 C 3.797685 2.425906 1.394478 0.000000 5 C 4.300075 2.801008 2.415745 1.401216 0.000000 6 C 3.790572 2.417133 2.783830 2.425182 1.404039 7 C 2.515740 1.400330 2.413263 2.797179 2.420864 8 H 2.720983 2.156775 3.397308 3.882267 3.403604 9 H 4.672518 3.408502 3.868803 3.399179 2.145622 10 O 5.659272 4.160574 3.698679 2.454381 1.363387 11 C 6.581013 5.106019 4.296635 2.905815 2.434272 12 C 7.889075 6.395202 5.720138 4.354084 3.633800 13 C 9.066943 7.600117 6.749174 5.376813 4.932280 14 N 10.243144 8.763887 8.023870 6.663995 6.053750 15 C 11.430616 9.971988 9.122863 7.770551 7.318055 16 H 12.292745 10.824288 10.047223 8.695853 8.140349 17 H 11.374671 9.958536 9.054413 7.755804 7.439526 18 H 11.737365 10.284094 9.353947 7.988014 7.630001 19 H 10.501948 9.005144 8.347317 6.973966 6.226278 20 H 8.923527 7.507443 6.569643 5.261875 5.029667 21 H 9.347727 7.898965 6.952199 5.574315 5.267713 22 H 8.252561 6.755279 6.200678 4.853965 3.956765 23 H 7.818749 6.343953 5.817620 4.541004 3.687840 24 H 6.382559 4.966707 4.012742 2.691722 2.622262 25 C 6.927025 5.532289 4.578438 3.262699 3.146433 26 C 7.440378 6.157104 4.986099 3.800149 4.129877 27 C 8.143046 6.971067 5.797681 4.774066 5.193601 28 C 8.357887 7.208909 6.201128 5.229799 5.455176 29 C 7.898629 6.677890 5.872435 4.847973 4.750554 30 C 7.179485 5.830721 5.080211 3.900093 3.564550 31 H 7.056248 5.688238 5.180134 4.045768 3.359239 32 H 8.318898 7.162324 6.508344 5.583772 5.372081 33 H 9.083012 8.026764 7.030272 6.166599 6.454239 34 H 8.726994 7.641992 6.385933 5.467060 6.056659 35 H 7.533445 6.281916 5.026601 3.884412 4.371639 36 H 4.653411 3.399413 2.144083 1.082543 2.168093 37 H 2.712884 2.150765 1.085207 2.146671 3.397151 38 F 1.356387 2.371331 3.212954 4.441014 4.944221 39 F 1.353344 2.366259 3.609583 4.760091 4.982483 40 F 1.353607 2.366781 2.788661 4.165153 4.980439 6 7 8 9 10 6 C 0.000000 7 C 1.387157 0.000000 8 H 2.145059 1.085110 0.000000 9 H 1.085201 2.158907 2.489668 0.000000 10 O 2.336151 3.621317 4.480596 2.517322 0.000000 11 C 3.678522 4.848697 5.793394 3.953204 1.440251 12 C 4.624095 5.924657 6.750159 4.574746 2.354408 13 C 6.046938 7.288734 8.167859 6.078777 3.760078 14 N 7.007210 8.306261 9.094835 6.854701 4.799097 15 C 8.356101 9.620439 10.450444 8.268549 6.114804 16 H 9.085175 10.380458 11.153163 8.893975 6.894397 17 H 8.521056 9.711682 10.570507 8.526852 6.349168 18 H 8.749085 10.004627 10.879353 8.719728 6.437481 19 H 7.084984 8.435858 9.170521 6.816088 4.894824 20 H 6.208200 7.343594 8.263784 6.373131 4.049439 21 H 6.468548 7.681000 8.604602 6.572120 4.142070 22 H 4.777591 6.138023 6.882133 4.551392 2.597976 23 H 4.471654 5.761918 6.501211 4.309200 2.503288 24 H 3.930997 4.926024 5.921560 4.382238 2.074145 25 C 4.420730 5.458318 6.438278 4.796774 2.451294 26 C 5.488871 6.359844 7.400430 6.013660 3.665808 27 C 6.479393 7.257952 8.277739 7.016256 4.816256 28 C 6.578641 7.366358 8.304960 7.012689 5.056342 29 C 5.714651 6.599621 7.456744 5.999962 4.256765 30 C 4.568622 5.604554 6.476534 4.796187 2.898667 31 H 4.094527 5.215160 5.970689 4.113936 2.611497 32 H 6.145219 6.990352 7.746651 6.328973 4.909999 33 H 7.527887 8.241865 9.154892 7.969413 6.112074 34 H 7.372138 8.067701 9.109974 7.974473 5.755645 35 H 5.774650 6.589276 7.656590 6.360188 3.980013 36 H 3.414209 3.879412 4.964511 4.301405 2.752030 37 H 3.869036 3.397511 4.294947 4.953986 4.591684 38 F 4.434379 3.216003 3.307456 5.260148 6.266626 39 F 4.160542 2.792291 2.497284 4.830829 6.286663 40 F 4.752078 3.615870 3.952416 5.714678 6.326874 11 12 13 14 15 11 C 0.000000 12 C 1.536178 0.000000 13 C 2.575387 1.530349 0.000000 14 N 3.845045 2.455592 1.461166 0.000000 15 C 5.005798 3.778563 2.433627 1.458766 0.000000 16 H 5.900436 4.549713 3.372517 2.095505 1.094868 17 H 5.187678 4.124293 2.731346 2.094794 1.096630 18 H 5.222107 4.152682 2.726517 2.165157 1.106528 19 H 4.094453 2.630206 2.031823 1.019238 2.032952 20 H 2.800652 2.162323 1.099771 2.075549 2.667332 21 H 2.837021 2.176829 1.106057 2.147640 2.708943 22 H 2.150728 1.098643 2.167332 2.735734 4.091222 23 H 2.146081 1.095212 2.150624 2.646340 4.028089 24 H 1.099132 2.156485 2.795990 4.109654 5.118368 25 C 1.520890 2.557045 3.143261 4.496426 5.449062 26 C 2.537687 3.483069 3.521471 4.937829 5.573284 27 C 3.824834 4.680619 4.606859 5.924391 6.398858 28 C 4.328716 5.116059 5.255703 6.464228 7.043528 29 C 3.820926 4.538601 5.013258 6.138617 6.950976 30 C 2.536740 3.291538 4.037943 5.191308 6.196682 31 H 2.729076 3.281770 4.320781 5.300516 6.462009 32 H 4.686899 5.301101 5.858646 6.863496 7.701113 33 H 5.415273 6.165460 6.224072 7.375050 7.847823 34 H 4.690268 5.514450 5.228242 6.517313 6.793262 35 H 2.736470 3.617789 3.420629 4.846325 5.350856 36 H 2.630614 4.134685 4.894481 6.276113 7.242912 37 H 4.957812 6.429250 7.297148 8.633187 9.625074 38 F 7.189487 8.549940 9.744768 10.964207 12.157822 39 F 7.352488 8.522345 9.777104 10.842849 12.086642 40 F 7.034671 8.394363 9.419623 10.648042 11.731794 16 17 18 19 20 16 H 0.000000 17 H 1.768992 0.000000 18 H 1.784016 1.776722 0.000000 19 H 2.347407 2.935017 2.492575 0.000000 20 H 3.670341 2.499549 3.040901 2.922484 0.000000 21 H 3.700101 3.111184 2.532290 2.463315 1.765196 22 H 4.722369 4.677158 4.365781 2.477196 3.073601 23 H 4.659082 4.260860 4.647493 2.902958 2.505757 24 H 6.068579 5.064167 5.392164 4.594070 2.571282 25 C 6.403717 5.725713 5.351985 4.621160 3.484036 26 C 6.616922 5.692714 5.302970 5.227726 3.579048 27 C 7.417183 6.591691 5.915374 6.102871 4.756303 28 C 7.977950 7.418839 6.519625 6.427325 5.645907 29 C 7.808130 7.449626 6.563955 5.949223 5.589381 30 C 7.049434 6.664956 6.014597 5.045702 4.628702 31 H 7.211300 7.009762 6.402779 5.020214 5.022216 32 H 8.481679 8.292277 7.293532 6.540473 6.530900 33 H 8.756900 8.241414 7.220852 7.300084 6.615532 34 H 7.829701 6.875197 6.225444 6.786167 5.222038 35 H 6.434432 5.262177 5.155756 5.337381 3.142367 36 H 8.232009 7.174634 7.365674 6.663719 4.686148 37 H 10.597720 9.477617 9.795808 9.025851 7.010889 38 F 13.038038 12.177870 12.373057 11.144074 9.693040 39 F 12.881384 12.032693 12.488998 11.079816 9.647615 40 F 12.639346 11.559460 12.023327 11.017951 9.128712 21 22 23 24 25 21 H 0.000000 22 H 2.526537 0.000000 23 H 3.073050 1.764878 0.000000 24 H 3.156223 3.054684 2.484219 0.000000 25 C 2.823728 2.777041 3.476669 2.152043 0.000000 26 C 2.951638 3.890143 4.407257 2.637003 1.399903 27 C 3.804207 4.886663 5.678210 4.023793 2.429913 28 C 4.422499 5.027123 6.151318 4.813152 2.808266 29 C 4.339675 4.226506 5.526163 4.564841 2.426245 30 C 3.614145 3.021104 4.211557 3.409938 1.400768 31 H 4.098629 2.764993 4.041222 3.746909 2.152527 32 H 5.197709 4.809461 6.250077 5.516824 3.408027 33 H 5.319197 6.025556 7.214089 5.879685 3.894842 34 H 4.385313 5.816192 6.485801 4.704339 3.411119 35 H 3.004393 4.282421 4.399155 2.399521 2.156558 36 H 4.963567 4.740446 4.492767 2.230971 2.732908 37 H 7.420228 6.981144 6.590647 4.533237 5.071093 38 F 9.904382 8.794615 8.606060 7.122521 7.289724 39 F 10.170566 8.857222 8.300846 7.176439 7.880990 40 F 9.683887 8.895532 8.335553 6.642266 7.355929 26 27 28 29 30 26 C 0.000000 27 C 1.396227 0.000000 28 C 2.417385 1.395200 0.000000 29 C 2.784786 2.414072 1.396920 0.000000 30 C 2.412254 2.790267 2.420509 1.394455 0.000000 31 H 3.395690 3.876363 3.405341 2.155834 1.086183 32 H 3.871533 3.400076 2.156793 1.086774 2.151313 33 H 3.403239 2.156551 1.086580 2.158078 3.405164 34 H 2.153725 1.086701 2.157061 3.401461 3.876941 35 H 1.088431 2.153908 3.401565 3.873189 3.399841 36 H 2.930270 3.920492 4.586693 4.457354 3.623822 37 H 5.196974 5.878268 6.385943 6.277377 5.651277 38 F 7.782885 8.283692 8.315982 7.848697 7.325835 39 F 8.517451 9.308163 9.502306 8.931865 8.111800 40 F 7.644571 8.329582 8.716025 8.458521 7.791784 31 32 33 34 35 31 H 0.000000 32 H 2.479455 0.000000 33 H 4.303046 2.486657 0.000000 34 H 4.963007 4.301543 2.487833 0.000000 35 H 4.295821 4.959923 4.299561 2.475333 0.000000 36 H 4.047908 5.331613 5.523225 4.515888 2.892646 37 H 5.912963 6.954113 7.128124 6.300332 5.129784 38 F 7.199043 8.128528 8.918014 8.863103 8.018575 39 F 7.852701 9.308787 10.265402 9.942100 8.594459 40 F 7.830155 8.985147 9.413382 8.766163 7.579193 36 37 38 39 40 36 H 0.000000 37 H 2.458286 0.000000 38 F 5.232206 3.299263 0.000000 39 F 5.704421 3.944426 2.171120 0.000000 40 F 4.805554 2.490574 2.171175 2.181716 0.000000 Stoichiometry C17H18F3NO Framework group C1[X(C17H18F3NO)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.925293 -0.183441 0.322009 2 6 0 3.465593 -0.409694 0.061946 3 6 0 2.506097 0.154514 0.902671 4 6 0 1.145373 -0.000847 0.640258 5 6 0 0.737070 -0.735726 -0.480744 6 6 0 1.701823 -1.300624 -1.330136 7 6 0 3.052792 -1.137351 -1.061012 8 1 0 3.792517 -1.585069 -1.716618 9 1 0 1.364984 -1.871755 -2.189211 10 8 0 -0.557761 -0.972196 -0.836157 11 6 0 -1.637910 -0.565781 0.025487 12 6 0 -2.829846 -1.426951 -0.418942 13 6 0 -4.074148 -1.279159 0.459601 14 7 0 -5.109507 -2.218746 0.035084 15 6 0 -6.329362 -2.116122 0.828444 16 1 0 -7.086281 -2.795604 0.423336 17 1 0 -6.119259 -2.428542 1.858419 18 1 0 -6.763401 -1.099173 0.871201 19 1 0 -5.334059 -2.037550 -0.942458 20 1 0 -3.818437 -1.519204 1.501947 21 1 0 -4.421320 -0.229000 0.458959 22 1 0 -3.072224 -1.169404 -1.459105 23 1 0 -2.513836 -2.475557 -0.411745 24 1 0 -1.381485 -0.827043 1.061865 25 6 0 -1.900629 0.929316 -0.068171 26 6 0 -2.242544 1.665395 1.072448 27 6 0 -2.528172 3.029062 0.981463 28 6 0 -2.466964 3.673570 -0.254437 29 6 0 -2.119589 2.947865 -1.396395 30 6 0 -1.840240 1.584762 -1.304655 31 1 0 -1.556747 1.024442 -2.190921 32 1 0 -2.062982 3.445717 -2.360770 33 1 0 -2.682457 4.736067 -0.327370 34 1 0 -2.790189 3.586880 1.876507 35 1 0 -2.283683 1.169476 2.040463 36 1 0 0.421545 0.465787 1.296174 37 1 0 2.819467 0.720626 1.773871 38 9 0 5.385768 0.936962 -0.288273 39 9 0 5.684822 -1.207726 -0.131305 40 9 0 5.188149 -0.037573 1.641812 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4793708 0.1153451 0.1020915 Standard basis: 6-31G(d) (6D, 7F) There are 366 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 688 primitive gaussians, 366 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1745.6026503376 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 4.07D-04 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-13362/379055/Gau-16304.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001539 0.000192 0.000777 Ang= 0.20 deg. ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Petite list 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1088.14218767 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028485 0.000091386 0.000004551 2 6 0.000121610 0.000209413 -0.000058495 3 6 -0.000037036 -0.000137054 -0.000100482 4 6 0.000049419 -0.000024639 0.000098395 5 6 -0.000136696 0.000310354 0.000076694 6 6 -0.000019702 -0.000159581 -0.000095107 7 6 -0.000073673 -0.000068682 0.000137638 8 1 -0.000016634 -0.000026853 -0.000011037 9 1 -0.000008890 0.000012723 0.000032517 10 8 0.000287011 -0.000149352 -0.000030384 11 6 -0.000174227 0.000085906 -0.000163032 12 6 -0.000095978 0.000007750 0.000103423 13 6 0.000027061 -0.000049959 0.000014839 14 7 -0.000040492 0.000034022 -0.000041836 15 6 -0.000001587 -0.000021395 -0.000026771 16 1 -0.000009801 -0.000012351 0.000012116 17 1 0.000036975 0.000007078 -0.000001176 18 1 -0.000005571 0.000005950 -0.000011042 19 1 0.000000162 -0.000015237 0.000009605 20 1 0.000016764 0.000015487 -0.000014697 21 1 -0.000007310 -0.000003181 0.000014548 22 1 -0.000008912 0.000027753 -0.000027787 23 1 0.000033037 -0.000018910 0.000005531 24 1 0.000026199 -0.000027026 -0.000040698 25 6 0.000060734 -0.000065440 0.000075781 26 6 0.000028346 0.000002895 0.000023517 27 6 0.000026334 0.000007723 -0.000002325 28 6 -0.000017883 0.000004414 -0.000003776 29 6 -0.000013731 0.000036296 0.000011479 30 6 -0.000008728 -0.000002666 0.000023468 31 1 -0.000025160 -0.000015688 0.000026622 32 1 -0.000019819 -0.000000367 -0.000006947 33 1 -0.000008134 0.000014949 0.000002928 34 1 0.000006929 0.000023138 0.000005436 35 1 0.000012946 0.000004090 0.000003004 36 1 0.000021703 -0.000018133 -0.000022865 37 1 0.000004902 0.000017566 -0.000010341 38 9 -0.000053535 -0.000045485 -0.000014024 39 9 -0.000005461 -0.000079925 -0.000012028 40 9 0.000000342 0.000023031 0.000012756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310354 RMS 0.000067444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000228409 RMS 0.000045406 Search for a local minimum. Step number 19 out of a maximum of 216 All quantities 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 11 13 14 15 16 17 18 19 DE= -4.44D-06 DEPred=-4.35D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.02D-02 DXNew= 8.5756D-01 1.5062D-01 Trust test= 1.02D+00 RLast= 5.02D-02 DXMaxT set to 5.10D-01 ITU= 1 1 1 1 1 1 0 -1 -1 0 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00141 0.00227 0.00305 0.00426 0.00594 Eigenvalues --- 0.00974 0.01038 0.01877 0.01896 0.02450 Eigenvalues --- 0.02675 0.02778 0.02809 0.02811 0.02820 Eigenvalues --- 0.02825 0.02831 0.02834 0.02844 0.02847 Eigenvalues --- 0.02850 0.02852 0.02854 0.02862 0.02912 Eigenvalues --- 0.03020 0.03079 0.03352 0.04549 0.04848 Eigenvalues --- 0.05051 0.05515 0.06209 0.07085 0.07710 Eigenvalues --- 0.08246 0.08569 0.09184 0.10868 0.11109 Eigenvalues --- 0.11527 0.12511 0.12896 0.15737 0.15920 Eigenvalues --- 0.15997 0.15998 0.16000 0.16000 0.16002 Eigenvalues --- 0.16009 0.16011 0.16032 0.16077 0.16240 Eigenvalues --- 0.19770 0.21905 0.21970 0.22002 0.22034 Eigenvalues --- 0.22759 0.22940 0.23486 0.23538 0.23678 Eigenvalues --- 0.23767 0.24484 0.24831 0.25092 0.25594 Eigenvalues --- 0.27435 0.28275 0.28683 0.30215 0.31478 Eigenvalues --- 0.31893 0.31945 0.32020 0.32057 0.32159 Eigenvalues --- 0.32180 0.32239 0.32491 0.32877 0.32995 Eigenvalues --- 0.33068 0.33187 0.33207 0.33261 0.33309 Eigenvalues --- 0.33322 0.33432 0.35200 0.38187 0.38599 Eigenvalues --- 0.41312 0.43926 0.44401 0.47123 0.48064 Eigenvalues --- 0.49357 0.50202 0.50417 0.50479 0.50750 Eigenvalues --- 0.54503 0.55896 0.56082 0.56142 0.56558 Eigenvalues --- 0.56709 0.56915 0.57168 0.66674 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-8.51626427D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.71321 -0.74781 -0.10636 0.16270 -0.02174 Iteration 1 RMS(Cart)= 0.00591794 RMS(Int)= 0.00002711 Iteration 2 RMS(Cart)= 0.00003780 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 2.83430 0.00001 0.00000 -0.00008 -0.00007 2.83423 R2 2.56320 0.00003 0.00012 -0.00009 0.00003 2.56323 R3 2.55745 0.00008 0.00024 0.00007 0.00031 2.55775 R4 2.55795 0.00001 -0.00038 0.00002 -0.00036 2.55759 R5 2.63600 -0.00008 -0.00015 -0.00022 -0.00037 2.63563 R6 2.64624 0.00015 0.00014 0.00021 0.00034 2.64658 R7 2.63518 0.00011 0.00017 0.00008 0.00025 2.63543 R8 2.05074 0.00002 -0.00004 -0.00005 -0.00009 2.05066 R9 2.64791 -0.00002 -0.00020 -0.00005 -0.00025 2.64766 R10 2.04571 -0.00002 -0.00010 0.00007 -0.00004 2.04567 R11 2.65325 0.00013 0.00016 0.00012 0.00028 2.65353 R12 2.57643 -0.00005 -0.00006 -0.00002 -0.00008 2.57635 R13 2.62135 -0.00006 -0.00007 -0.00017 -0.00025 2.62110 R14 2.05073 0.00001 0.00001 -0.00001 0.00000 2.05073 R15 2.05056 0.00003 0.00005 0.00005 0.00010 2.05066 R16 2.72168 -0.00004 0.00008 -0.00011 -0.00002 2.72166 R17 2.90296 0.00003 0.00013 -0.00018 -0.00005 2.90291 R18 2.07706 0.00003 0.00028 -0.00022 0.00006 2.07712 R19 2.87407 -0.00002 -0.00017 0.00003 -0.00015 2.87392 R20 2.89194 -0.00004 0.00007 -0.00013 -0.00006 2.89188 R21 2.07613 -0.00001 -0.00001 -0.00001 -0.00002 2.07612 R22 2.06965 0.00003 -0.00003 0.00007 0.00004 2.06969 R23 2.76120 -0.00006 -0.00005 -0.00010 -0.00015 2.76105 R24 2.07827 0.00002 0.00001 0.00000 0.00001 2.07828 R25 2.09015 0.00000 -0.00001 0.00003 0.00003 2.09017 R26 2.75667 -0.00002 -0.00006 -0.00004 -0.00010 2.75657 R27 1.92608 0.00001 -0.00003 0.00001 -0.00002 1.92606 R28 2.06900 0.00001 0.00001 -0.00002 -0.00001 2.06899 R29 2.07233 0.00003 0.00002 0.00002 0.00004 2.07237 R30 2.09104 0.00001 0.00002 0.00001 0.00003 2.09107 R31 2.64543 0.00004 -0.00003 -0.00001 -0.00004 2.64539 R32 2.64707 0.00007 0.00009 -0.00001 0.00007 2.64714 R33 2.63849 0.00003 -0.00002 0.00002 0.00000 2.63848 R34 2.05684 0.00001 0.00000 -0.00002 -0.00002 2.05682 R35 2.63655 0.00004 0.00004 -0.00005 -0.00001 2.63653 R36 2.05357 0.00002 0.00001 0.00000 0.00001 2.05357 R37 2.63980 0.00002 0.00004 -0.00005 -0.00001 2.63978 R38 2.05334 0.00002 0.00000 0.00000 0.00000 2.05334 R39 2.63514 0.00006 -0.00004 0.00003 -0.00001 2.63513 R40 2.05371 0.00002 0.00001 -0.00001 0.00000 2.05371 R41 2.05259 0.00003 0.00004 -0.00004 0.00000 2.05259 A1 1.95734 0.00002 -0.00003 0.00005 0.00002 1.95736 A2 1.95406 -0.00003 -0.00011 -0.00036 -0.00047 1.95359 A3 1.95445 -0.00002 0.00019 0.00034 0.00053 1.95498 A4 1.85870 -0.00003 0.00000 -0.00080 -0.00079 1.85791 A5 1.85851 0.00003 0.00013 0.00044 0.00056 1.85907 A6 1.87462 0.00003 -0.00018 0.00032 0.00015 1.87477 A7 2.09893 0.00005 0.00086 0.00041 0.00127 2.10020 A8 2.09940 -0.00004 -0.00078 -0.00041 -0.00118 2.09822 A9 2.08373 0.00000 -0.00008 0.00000 -0.00008 2.08365 A10 2.10915 0.00003 0.00004 0.00002 0.00005 2.10920 A11 2.09004 -0.00001 0.00002 0.00000 0.00002 2.09006 A12 2.08399 -0.00002 -0.00006 -0.00002 -0.00008 2.08392 A13 2.08670 -0.00002 0.00005 0.00001 0.00006 2.08676 A14 2.08336 -0.00001 -0.00027 -0.00008 -0.00035 2.08300 A15 2.11294 0.00003 0.00022 0.00007 0.00030 2.11323 A16 2.08837 -0.00001 -0.00006 -0.00003 -0.00009 2.08828 A17 2.18494 0.00018 0.00035 0.00025 0.00060 2.18554 A18 2.00986 -0.00018 -0.00030 -0.00022 -0.00052 2.00933 A19 2.09957 0.00001 0.00001 0.00001 0.00002 2.09959 A20 2.06846 -0.00004 0.00009 -0.00014 -0.00005 2.06840 A21 2.11511 0.00003 -0.00010 0.00013 0.00003 2.11514 A22 2.09884 -0.00001 0.00005 -0.00001 0.00004 2.09888 A23 2.09203 0.00001 0.00012 -0.00001 0.00010 2.09214 A24 2.09225 0.00000 -0.00017 0.00002 -0.00015 2.09210 A25 2.10292 0.00023 0.00019 -0.00010 0.00010 2.10301 A26 1.82414 -0.00008 -0.00015 -0.00039 -0.00054 1.82360 A27 1.89870 -0.00006 -0.00052 0.00042 -0.00011 1.89859 A28 1.94992 0.00022 0.00050 0.00038 0.00087 1.95079 A29 1.89711 0.00009 -0.00027 0.00005 -0.00021 1.89690 A30 1.98148 -0.00020 0.00020 -0.00057 -0.00037 1.98111 A31 1.90925 0.00002 0.00019 0.00012 0.00031 1.90956 A32 1.99397 0.00001 0.00027 -0.00035 -0.00008 1.99389 A33 1.88985 -0.00003 0.00025 -0.00024 0.00001 1.88986 A34 1.88700 0.00001 -0.00033 0.00020 -0.00013 1.88686 A35 1.91931 0.00002 -0.00015 0.00022 0.00007 1.91938 A36 1.90001 -0.00002 0.00007 0.00000 0.00007 1.90008 A37 1.86955 0.00001 -0.00013 0.00019 0.00007 1.86961 A38 1.92543 -0.00003 0.00021 -0.00027 -0.00007 1.92536 A39 1.91131 0.00001 0.00007 -0.00002 0.00004 1.91135 A40 1.92471 0.00001 -0.00009 0.00008 -0.00001 1.92470 A41 1.87524 0.00002 -0.00011 0.00016 0.00005 1.87529 A42 1.96921 0.00000 -0.00008 0.00007 0.00000 1.96921 A43 1.85539 0.00000 0.00000 0.00000 -0.00001 1.85538 A44 1.97066 -0.00002 0.00013 -0.00013 -0.00001 1.97065 A45 1.89699 0.00001 0.00009 0.00009 0.00018 1.89717 A46 1.90167 0.00001 0.00004 0.00011 0.00015 1.90182 A47 1.91051 -0.00001 0.00001 -0.00006 -0.00005 1.91046 A48 1.90768 0.00002 0.00000 0.00013 0.00013 1.90781 A49 1.99729 -0.00002 0.00002 -0.00006 -0.00003 1.99726 A50 1.87881 0.00000 -0.00001 0.00001 0.00000 1.87881 A51 1.88966 0.00001 -0.00003 -0.00001 -0.00004 1.88962 A52 1.87621 0.00000 0.00000 -0.00001 -0.00001 1.87620 A53 2.10471 -0.00006 -0.00020 -0.00001 -0.00022 2.10449 A54 2.10237 0.00008 0.00009 0.00012 0.00021 2.10258 A55 2.07570 -0.00002 0.00009 -0.00011 -0.00002 2.07568 A56 2.10646 0.00001 -0.00008 0.00009 0.00001 2.10648 A57 2.08783 0.00000 0.00015 -0.00010 0.00006 2.08788 A58 2.08889 -0.00001 -0.00008 0.00001 -0.00007 2.08882 A59 2.09431 0.00000 0.00003 -0.00002 0.00002 2.09432 A60 2.09093 0.00001 -0.00006 0.00008 0.00002 2.09095 A61 2.09792 -0.00001 0.00003 -0.00006 -0.00003 2.09788 A62 2.08871 0.00000 0.00001 -0.00004 -0.00002 2.08869 A63 2.09724 0.00000 0.00001 0.00003 0.00004 2.09728 A64 2.09721 0.00000 -0.00002 0.00001 -0.00001 2.09719 A65 2.09886 0.00001 -0.00001 0.00004 0.00003 2.09888 A66 2.09483 0.00000 0.00001 -0.00004 -0.00003 2.09481 A67 2.08949 0.00000 0.00000 0.00000 0.00000 2.08949 A68 2.10231 -0.00001 -0.00005 0.00003 -0.00002 2.10229 A69 2.08302 0.00002 -0.00004 0.00003 -0.00001 2.08301 A70 2.09771 -0.00002 0.00009 -0.00006 0.00004 2.09775 D1 -1.54657 -0.00005 -0.00958 -0.00870 -0.01828 -1.56485 D2 1.54374 -0.00005 -0.00968 -0.00848 -0.01816 1.52558 D3 2.64839 -0.00001 -0.00948 -0.00746 -0.01695 2.63144 D4 -0.54449 -0.00001 -0.00959 -0.00724 -0.01683 -0.56132 D5 0.54169 -0.00002 -0.00931 -0.00787 -0.01718 0.52451 D6 -2.65119 -0.00001 -0.00941 -0.00765 -0.01706 -2.66825 D7 3.09405 0.00001 -0.00028 0.00036 0.00007 3.09412 D8 -0.04951 -0.00001 -0.00025 0.00017 -0.00008 -0.04959 D9 0.00328 0.00001 -0.00016 0.00014 -0.00001 0.00326 D10 -3.14027 -0.00001 -0.00013 -0.00004 -0.00017 -3.14044 D11 -3.09639 -0.00001 0.00016 -0.00019 -0.00003 -3.09642 D12 0.05784 0.00000 0.00062 -0.00020 0.00042 0.05826 D13 -0.00563 0.00000 0.00008 0.00005 0.00013 -0.00551 D14 -3.13459 0.00000 0.00055 0.00003 0.00058 -3.13401 D15 0.00251 -0.00002 -0.00001 -0.00028 -0.00029 0.00222 D16 -3.11788 -0.00003 -0.00054 -0.00035 -0.00089 -3.11877 D17 -3.13713 0.00000 -0.00004 -0.00010 -0.00014 -3.13726 D18 0.02566 -0.00001 -0.00057 -0.00017 -0.00073 0.02493 D19 -0.00596 0.00002 0.00025 0.00023 0.00048 -0.00547 D20 3.12749 -0.00004 -0.00091 -0.00056 -0.00147 3.12603 D21 3.11407 0.00003 0.00078 0.00030 0.00108 3.11516 D22 -0.03566 -0.00003 -0.00038 -0.00049 -0.00087 -0.03653 D23 0.00364 -0.00002 -0.00033 -0.00005 -0.00038 0.00326 D24 3.13449 -0.00002 -0.00049 -0.00004 -0.00053 3.13395 D25 -3.13060 0.00004 0.00071 0.00066 0.00138 -3.12923 D26 0.00025 0.00004 0.00055 0.00067 0.00123 0.00147 D27 -0.10420 0.00009 0.00760 0.00270 0.01030 -0.09390 D28 3.02957 0.00003 0.00649 0.00194 0.00843 3.03800 D29 0.00219 0.00001 0.00016 -0.00009 0.00007 0.00226 D30 3.13115 0.00000 -0.00030 -0.00008 -0.00038 3.13076 D31 -3.12837 0.00001 0.00033 -0.00010 0.00023 -3.12814 D32 0.00059 0.00000 -0.00013 -0.00009 -0.00022 0.00036 D33 -2.78717 -0.00006 -0.00739 0.00059 -0.00681 -2.79398 D34 -0.76319 -0.00002 -0.00802 0.00064 -0.00738 -0.77056 D35 1.34635 0.00010 -0.00782 0.00131 -0.00651 1.33985 D36 3.03381 -0.00007 -0.00178 -0.00140 -0.00318 3.03063 D37 -1.10430 -0.00006 -0.00161 -0.00153 -0.00314 -1.10744 D38 0.91566 -0.00006 -0.00180 -0.00132 -0.00312 0.91254 D39 1.00871 0.00001 -0.00098 -0.00170 -0.00269 1.00603 D40 -3.12940 0.00001 -0.00080 -0.00184 -0.00264 -3.13204 D41 -1.10943 0.00002 -0.00100 -0.00163 -0.00263 -1.11206 D42 -1.12031 0.00004 -0.00116 -0.00152 -0.00268 -1.12299 D43 1.02477 0.00004 -0.00098 -0.00165 -0.00264 1.02213 D44 3.04473 0.00005 -0.00118 -0.00144 -0.00262 3.04211 D45 -2.47935 -0.00006 -0.00041 0.00041 0.00000 -2.47935 D46 0.69317 -0.00004 0.00054 0.00046 0.00100 0.69417 D47 1.74630 0.00002 -0.00070 0.00103 0.00033 1.74663 D48 -1.36437 0.00005 0.00026 0.00108 0.00133 -1.36304 D49 -0.37596 0.00002 -0.00062 0.00126 0.00064 -0.37533 D50 2.79655 0.00004 0.00033 0.00131 0.00164 2.79819 D51 -3.05347 -0.00002 -0.00015 0.00050 0.00035 -3.05311 D52 -0.99301 -0.00001 -0.00012 0.00052 0.00040 -0.99261 D53 1.04283 0.00000 -0.00013 0.00055 0.00041 1.04324 D54 1.10071 0.00000 -0.00055 0.00089 0.00034 1.10106 D55 -3.12202 0.00001 -0.00052 0.00091 0.00039 -3.12162 D56 -1.08617 0.00002 -0.00054 0.00094 0.00040 -1.08577 D57 -0.94252 -0.00001 -0.00035 0.00053 0.00018 -0.94234 D58 1.11794 0.00000 -0.00032 0.00055 0.00023 1.11817 D59 -3.12941 0.00001 -0.00034 0.00058 0.00024 -3.12917 D60 -3.13129 0.00000 0.00001 -0.00029 -0.00028 -3.13157 D61 -1.01914 0.00000 0.00021 -0.00017 0.00004 -1.01911 D62 1.06941 0.00000 -0.00012 -0.00020 -0.00032 1.06909 D63 -3.10163 0.00000 0.00008 -0.00009 -0.00001 -3.10164 D64 -0.96991 -0.00001 0.00000 -0.00034 -0.00034 -0.97026 D65 1.14223 -0.00001 0.00020 -0.00023 -0.00003 1.14220 D66 3.07809 -0.00001 -0.00093 -0.00018 -0.00111 3.07698 D67 -1.15126 0.00000 -0.00093 -0.00013 -0.00106 -1.15232 D68 0.95365 0.00000 -0.00092 -0.00009 -0.00100 0.95265 D69 0.96861 -0.00001 -0.00115 -0.00029 -0.00144 0.96717 D70 3.02244 -0.00001 -0.00116 -0.00023 -0.00139 3.02105 D71 -1.15583 0.00000 -0.00114 -0.00019 -0.00133 -1.15716 D72 -3.10369 0.00001 0.00093 0.00002 0.00095 -3.10274 D73 0.04047 0.00001 0.00129 -0.00013 0.00116 0.04164 D74 0.00745 -0.00001 -0.00001 -0.00002 -0.00004 0.00741 D75 -3.13157 -0.00001 0.00036 -0.00017 0.00018 -3.13139 D76 3.10859 -0.00001 -0.00093 0.00006 -0.00087 3.10772 D77 -0.05113 0.00000 -0.00062 0.00001 -0.00060 -0.05173 D78 -0.00259 0.00001 0.00001 0.00010 0.00012 -0.00247 D79 3.12088 0.00002 0.00033 0.00006 0.00038 3.12126 D80 -0.00636 0.00000 0.00007 -0.00009 -0.00002 -0.00638 D81 -3.13962 0.00000 0.00006 -0.00008 -0.00002 -3.13963 D82 3.13266 0.00000 -0.00030 0.00006 -0.00024 3.13242 D83 -0.00059 0.00000 -0.00031 0.00007 -0.00024 -0.00083 D84 0.00033 0.00001 -0.00013 0.00013 -0.00001 0.00032 D85 -3.13470 0.00000 -0.00027 0.00014 -0.00012 -3.13482 D86 3.13355 0.00001 -0.00012 0.00011 -0.00001 3.13354 D87 -0.00148 0.00000 -0.00026 0.00013 -0.00012 -0.00160 D88 0.00449 0.00000 0.00014 -0.00005 0.00009 0.00459 D89 -3.13367 0.00000 0.00002 0.00006 0.00009 -3.13358 D90 3.13953 0.00000 0.00027 -0.00006 0.00020 3.13973 D91 0.00136 0.00000 0.00015 0.00004 0.00020 0.00156 D92 -0.00336 -0.00001 -0.00008 -0.00007 -0.00015 -0.00350 D93 -3.12667 -0.00001 -0.00039 -0.00002 -0.00041 -3.12708 D94 3.13482 -0.00001 0.00004 -0.00018 -0.00014 3.13468 D95 0.01150 -0.00001 -0.00028 -0.00013 -0.00041 0.01109 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.034011 0.001800 NO RMS Displacement 0.005919 0.001200 NO Predicted change in Energy=-2.466851D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.156093 -0.584883 -0.065218 2 6 0 -0.102262 -0.421650 1.424710 3 6 0 0.345524 0.773764 1.986590 4 6 0 0.347016 0.957767 3.369005 5 6 0 -0.104699 -0.072657 4.203995 6 6 0 -0.559517 -1.275236 3.639476 7 6 0 -0.559070 -1.446325 2.263041 8 1 0 -0.902623 -2.382309 1.834689 9 1 0 -0.898482 -2.063660 4.303668 10 8 0 -0.137091 -0.023857 5.566083 11 6 0 0.420147 1.101996 6.270517 12 6 0 0.660549 0.582572 7.696059 13 6 0 1.399159 1.565829 8.606844 14 7 0 1.687513 0.943650 9.897006 15 6 0 2.381118 1.838625 10.816670 16 1 0 2.509641 1.340454 11.783123 17 1 0 3.379764 2.061282 10.421996 18 1 0 1.868813 2.804081 10.989526 19 1 0 0.808937 0.648717 10.321207 20 1 0 2.361620 1.838087 8.149617 21 1 0 0.823978 2.505707 8.702695 22 1 0 -0.311572 0.321158 8.136106 23 1 0 1.242741 -0.342580 7.627630 24 1 0 1.390025 1.356409 5.820217 25 6 0 -0.497173 2.313641 6.212978 26 6 0 0.032791 3.602353 6.078728 27 6 0 -0.804082 4.719959 6.072059 28 6 0 -2.184644 4.558299 6.192389 29 6 0 -2.722194 3.275240 6.319542 30 6 0 -1.884497 2.160519 6.331901 31 1 0 -2.304547 1.162485 6.417260 32 1 0 -3.797317 3.142225 6.406141 33 1 0 -2.838979 5.425695 6.181198 34 1 0 -0.377329 5.713628 5.965152 35 1 0 1.108340 3.733814 5.975905 36 1 0 0.679786 1.903184 3.778036 37 1 0 0.699749 1.572079 1.342547 38 9 0 -1.347331 -0.190404 -0.580159 39 9 0 0.014874 -1.874465 -0.439018 40 9 0 0.794859 0.147592 -0.690449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499810 0.000000 3 C 2.511465 1.394717 0.000000 4 C 3.798260 2.425886 1.394608 0.000000 5 C 4.300140 2.801112 2.415785 1.401082 0.000000 6 C 3.789999 2.417204 2.783798 2.425131 1.404186 7 C 2.515008 1.400511 2.413195 2.797107 2.420892 8 H 2.719870 2.157045 3.397314 3.882245 3.403643 9 H 4.671733 3.408601 3.868769 3.399100 2.145720 10 O 5.659211 4.160579 3.698904 2.454607 1.363346 11 C 6.581729 5.106491 4.297131 2.906015 2.434294 12 C 7.890962 6.396886 5.721349 4.354592 3.634479 13 C 9.069125 7.601801 6.750206 5.376960 4.932677 14 N 10.246034 8.766250 8.025240 6.664228 6.054360 15 C 11.433561 9.974213 9.124028 7.770533 7.318453 16 H 12.296188 10.826992 10.048711 8.696021 8.140936 17 H 11.379197 9.961958 9.056511 7.756287 7.440344 18 H 11.738513 10.284754 9.353901 7.987307 7.629797 19 H 10.503850 9.006865 8.348426 6.974381 6.226988 20 H 8.927104 7.510093 6.571174 5.261924 5.030070 21 H 9.348187 7.899140 6.952310 5.574214 5.267704 22 H 8.252685 6.755621 6.201063 4.854304 3.957194 23 H 7.822747 6.347559 5.820014 4.541928 3.689137 24 H 6.387287 4.970804 4.015863 2.693552 2.624615 25 C 6.923404 5.528587 4.576430 3.261783 3.143957 26 C 7.437520 6.153919 4.984407 3.799365 4.127860 27 C 8.138023 6.966099 5.795266 4.773428 5.191143 28 C 8.350149 7.201872 6.197839 5.229210 5.452122 29 C 7.889904 6.670114 5.868795 4.847309 4.747129 30 C 7.172709 5.824472 5.077186 3.899361 3.561283 31 H 7.049233 5.681998 5.177337 4.045313 3.356106 32 H 8.308329 7.153271 6.504243 5.583149 5.368458 33 H 9.074285 8.019055 7.026825 6.166148 6.451163 34 H 8.722703 7.637598 6.383864 5.466522 6.054510 35 H 7.532934 6.280669 5.025775 3.883552 4.370395 36 H 4.654007 3.399205 2.143968 1.082523 2.168135 37 H 2.714177 2.150564 1.085160 2.146702 3.397084 38 F 1.356402 2.371323 3.222356 4.448034 4.944303 39 F 1.353505 2.365983 3.606386 4.757405 4.981805 40 F 1.353419 2.367015 2.785773 4.163666 4.981295 6 7 8 9 10 6 C 0.000000 7 C 1.387026 0.000000 8 H 2.144898 1.085164 0.000000 9 H 1.085201 2.158810 2.489460 0.000000 10 O 2.335853 3.620990 4.480138 2.516784 0.000000 11 C 3.678770 4.848986 5.793675 3.953309 1.440238 12 C 4.625568 5.926346 6.752013 4.576182 2.353887 13 C 6.048373 7.290512 8.169950 6.080269 3.759440 14 N 7.009229 8.308823 9.097899 6.856874 4.798140 15 C 8.357965 9.622898 10.453478 8.270598 6.113826 16 H 9.087385 10.383404 11.156785 8.896378 6.893339 17 H 8.523666 9.715259 10.574790 8.529506 6.347910 18 H 8.749906 10.005603 10.880741 8.720867 6.436973 19 H 7.086592 8.437693 9.172652 6.817847 4.894744 20 H 6.210250 7.346398 8.267124 6.375203 4.047844 21 H 6.468832 7.681180 8.604845 6.572475 4.142546 22 H 4.778037 6.138252 6.882291 4.551857 2.598942 23 H 4.474747 5.765726 6.505478 4.312271 2.501099 24 H 3.934705 4.930292 5.926101 4.385664 2.074078 25 C 4.416655 5.453730 6.433175 4.792418 2.451944 26 C 5.485586 6.356014 7.396151 6.010142 3.666206 27 C 6.474537 7.252013 8.270866 7.010963 4.817123 28 C 6.571799 7.357837 8.294888 7.005128 5.057755 29 C 5.706729 6.589953 7.445308 5.991120 4.258462 30 C 4.561703 5.596579 6.467324 4.788490 2.900242 31 H 4.087016 5.206737 5.960782 4.105156 2.613384 32 H 6.136102 6.978990 7.732910 6.318613 4.911927 33 H 7.520557 8.232533 9.143662 7.961224 6.113607 34 H 7.367916 8.062479 9.103892 7.969839 5.756362 35 H 5.773320 6.587825 7.655102 6.358805 3.979842 36 H 3.414297 3.879328 4.964480 4.301519 2.752796 37 H 3.868958 3.397454 4.294995 4.953905 4.591902 38 F 4.427508 3.206631 3.291459 5.249982 6.266475 39 F 4.162104 2.795325 2.503887 4.833538 6.285625 40 F 4.754684 3.618950 3.957039 5.718237 6.327884 11 12 13 14 15 11 C 0.000000 12 C 1.536153 0.000000 13 C 2.575273 1.530316 0.000000 14 N 3.844830 2.455443 1.461086 0.000000 15 C 5.005550 3.778391 2.433514 1.458714 0.000000 16 H 5.900142 4.549464 3.372345 2.095420 1.094863 17 H 5.187903 4.124494 2.731858 2.094858 1.096649 18 H 5.221568 4.152340 2.725989 2.165103 1.106545 19 H 4.094473 2.630170 2.031870 1.019229 2.033007 20 H 2.800387 2.162331 1.099778 2.075526 2.667124 21 H 2.837072 2.176804 1.106070 2.147579 2.708980 22 H 2.150708 1.098634 2.167348 2.735800 4.091296 23 H 2.145977 1.095233 2.150663 2.646182 4.027844 24 H 1.099163 2.156326 2.794500 4.108416 5.116575 25 C 1.520813 2.556648 3.144184 4.496865 5.450154 26 C 2.537442 3.482659 3.522181 4.938223 5.574358 27 C 3.824627 4.679795 4.607378 5.924421 6.399915 28 C 4.328634 5.114934 5.256245 6.464014 7.044628 29 C 3.820955 4.537423 5.013919 6.138410 6.952108 30 C 2.536853 3.290608 4.038740 5.191339 6.197761 31 H 2.729313 3.280765 4.321388 5.300289 6.462772 32 H 4.686996 5.299838 5.859307 6.863179 7.702285 33 H 5.415188 6.164198 6.224479 7.374625 7.848827 34 H 4.690028 5.513707 5.228640 6.517341 6.794255 35 H 2.736214 3.617979 3.421487 4.847215 5.352075 36 H 2.630926 4.134645 4.893740 6.275190 7.241620 37 H 4.958229 6.430223 7.297891 8.634198 9.625853 38 F 7.192081 8.551307 9.748261 10.966647 12.161661 39 F 7.351288 8.522524 9.776477 10.843104 12.086218 40 F 7.036074 8.398855 9.424236 10.654799 11.738381 16 17 18 19 20 16 H 0.000000 17 H 1.769004 0.000000 18 H 1.784001 1.776743 0.000000 19 H 2.346933 2.935073 2.493106 0.000000 20 H 3.670410 2.500028 3.039915 2.922538 0.000000 21 H 3.699772 3.112162 2.531857 2.463375 1.765207 22 H 4.722175 4.677530 4.365889 2.477397 3.073631 23 H 4.658944 4.260739 4.647126 2.902794 2.505926 24 H 6.067128 5.062833 5.389504 4.593191 2.569459 25 C 6.404260 5.728016 5.352928 4.621195 3.485602 26 C 6.617484 5.695709 5.303221 5.227331 3.581153 27 C 7.417416 6.595080 5.915778 6.101810 4.758476 28 C 7.977917 7.422083 6.520761 6.426001 5.647903 29 C 7.808086 7.452363 6.565675 5.948178 5.591041 30 C 7.049594 6.667171 6.016226 5.045264 4.630072 31 H 7.211142 7.011215 6.404481 5.019814 5.023008 32 H 8.481512 8.294940 7.295669 6.539334 6.532456 33 H 8.756626 8.244781 7.221924 7.298389 6.617540 34 H 7.829945 6.878869 6.225348 6.784965 5.224322 35 H 6.435495 5.265402 5.155494 5.337519 3.144760 36 H 8.230823 7.173359 7.364169 6.663591 4.684391 37 H 10.598820 9.479356 9.795343 9.026674 7.012045 38 F 13.041108 12.184536 12.376111 11.144209 9.699489 39 F 12.881782 12.032216 12.487494 11.080588 9.646498 40 F 12.647268 11.568508 12.026310 11.023061 9.135605 21 22 23 24 25 21 H 0.000000 22 H 2.526411 0.000000 23 H 3.073088 1.764932 0.000000 24 H 3.154359 3.054590 2.484954 0.000000 25 C 2.825071 2.775403 3.476213 2.152225 0.000000 26 C 2.951917 3.888140 4.407445 2.636887 1.399880 27 C 3.804436 4.883882 5.677903 4.023804 2.429900 28 C 4.423413 5.023923 6.150244 4.813405 2.808286 29 C 4.341305 4.223459 5.524529 4.565258 2.426261 30 C 3.616028 3.018691 4.209993 3.410412 1.400806 31 H 4.100625 2.763008 4.038994 3.747523 2.152554 32 H 5.199585 4.806414 6.248047 5.517333 3.408051 33 H 5.319918 6.022105 7.212878 5.879955 3.894862 34 H 4.384979 5.813441 6.485839 4.704243 3.411113 35 H 3.004080 4.281219 4.400368 2.399091 2.156564 36 H 4.963476 4.741136 4.492187 2.230225 2.735443 37 H 7.420167 6.981405 6.592649 4.535694 5.069874 38 F 9.907320 8.792484 8.608103 7.130957 7.289699 39 F 10.169144 8.857770 8.302117 7.176880 7.877276 40 F 9.684664 8.897325 8.344537 6.648626 7.349722 26 27 28 29 30 26 C 0.000000 27 C 1.396225 0.000000 28 C 2.417390 1.395194 0.000000 29 C 2.784768 2.414045 1.396913 0.000000 30 C 2.412256 2.790260 2.420517 1.394451 0.000000 31 H 3.395690 3.876361 3.405363 2.155855 1.086185 32 H 3.871518 3.400046 2.156773 1.086777 2.151311 33 H 3.403255 2.156568 1.086580 2.158063 3.405162 34 H 2.153736 1.086704 2.157037 3.401428 3.876938 35 H 1.088420 2.153853 3.401527 3.873159 3.399862 36 H 2.932399 3.924108 4.591699 4.462652 3.628222 37 H 5.195984 5.876983 6.384214 6.275422 5.649623 38 F 7.786560 8.286060 8.313764 7.842628 7.320653 39 F 8.513335 9.303292 9.497047 8.926878 8.107654 40 F 7.637924 8.318333 8.700875 8.443448 7.781017 31 32 33 34 35 31 H 0.000000 32 H 2.479487 0.000000 33 H 4.303057 2.486614 0.000000 34 H 4.963010 4.301500 2.487831 0.000000 35 H 4.295849 4.959894 4.299528 2.475276 0.000000 36 H 4.052207 5.337285 5.528561 4.518899 2.892316 37 H 5.911537 6.951902 7.126394 6.299285 5.129137 38 F 7.190998 8.118943 8.915242 8.867896 8.025695 39 F 7.849289 9.303557 10.259829 9.937121 8.590675 40 F 7.820221 8.967580 9.395887 8.755101 7.576248 36 37 38 39 40 36 H 0.000000 37 H 2.457974 0.000000 38 F 5.242726 3.315672 0.000000 39 F 5.700552 3.939758 2.170618 0.000000 40 F 4.802364 2.484207 2.171493 2.181813 0.000000 Stoichiometry C17H18F3NO Framework group C1[X(C17H18F3NO)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.924512 -0.183461 0.320958 2 6 0 3.464478 -0.410289 0.063511 3 6 0 2.505205 0.149799 0.906916 4 6 0 1.144279 -0.007074 0.645762 5 6 0 0.735720 -0.739016 -0.476901 6 6 0 1.700451 -1.300109 -1.329078 7 6 0 3.051360 -1.135493 -1.061141 8 1 0 3.790911 -1.580624 -1.718790 9 1 0 1.363434 -1.869503 -2.189236 10 8 0 -0.558893 -0.978316 -0.831057 11 6 0 -1.639477 -0.567177 0.027772 12 6 0 -2.832969 -1.424971 -0.418917 13 6 0 -4.077549 -1.275661 0.458919 14 7 0 -5.114452 -2.212547 0.032482 15 6 0 -6.334508 -2.108673 0.825275 16 1 0 -7.092871 -2.785255 0.418033 17 1 0 -6.125995 -2.424008 1.854705 18 1 0 -6.766000 -1.090709 0.870061 19 1 0 -5.337999 -2.029831 -0.944999 20 1 0 -3.823100 -1.517458 1.501178 21 1 0 -4.422560 -0.224776 0.459268 22 1 0 -3.073920 -1.165324 -1.458880 23 1 0 -2.519199 -2.474280 -0.412981 24 1 0 -1.386391 -0.828808 1.064911 25 6 0 -1.897967 0.928477 -0.067481 26 6 0 -2.240113 1.666043 1.072078 27 6 0 -2.523039 3.030177 0.979685 28 6 0 -2.458841 3.673679 -0.256579 29 6 0 -2.111180 2.946484 -1.397493 30 6 0 -1.834623 1.582907 -1.304399 31 1 0 -1.551272 1.021308 -2.189903 32 1 0 -2.052172 3.443557 -2.362127 33 1 0 -2.672332 4.736502 -0.330639 34 1 0 -2.785295 3.589161 1.873936 35 1 0 -2.283385 1.171031 2.040453 36 1 0 0.420802 0.455910 1.304612 37 1 0 2.818656 0.713784 1.779407 38 9 0 5.387838 0.926702 -0.305694 39 9 0 5.681684 -1.215763 -0.118384 40 9 0 5.187872 -0.019845 1.638385 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4799093 0.1153543 0.1021163 Standard basis: 6-31G(d) (6D, 7F) There are 366 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 688 primitive gaussians, 366 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1745.7198997697 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 4.08D-04 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-13362/379055/Gau-16304.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000601 0.000063 0.000379 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Petite list 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1088.14219030 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060575 -0.000000992 -0.000002288 2 6 0.000081238 0.000137103 -0.000034707 3 6 -0.000035503 -0.000083960 -0.000079334 4 6 0.000047286 0.000008731 0.000084981 5 6 -0.000058244 0.000143205 0.000055755 6 6 -0.000023953 -0.000123331 -0.000108443 7 6 -0.000031674 -0.000075657 0.000118488 8 1 -0.000022852 -0.000008607 -0.000020954 9 1 -0.000013104 0.000016240 0.000034497 10 8 0.000134783 0.000024840 -0.000058792 11 6 -0.000092080 -0.000025618 -0.000118294 12 6 -0.000060165 0.000001945 0.000100780 13 6 0.000003469 -0.000053761 0.000001153 14 7 -0.000014532 0.000019415 -0.000026912 15 6 -0.000002121 -0.000007845 0.000004119 16 1 -0.000000708 -0.000010746 0.000015885 17 1 0.000025772 0.000003445 -0.000006309 18 1 -0.000004065 0.000000221 -0.000008145 19 1 -0.000004463 0.000000431 0.000007596 20 1 0.000013868 0.000006784 -0.000013055 21 1 -0.000003732 0.000002203 0.000012522 22 1 -0.000001379 0.000016332 -0.000018608 23 1 0.000035482 0.000001874 0.000016369 24 1 0.000003682 0.000003832 -0.000050513 25 6 0.000044135 -0.000064045 0.000072530 26 6 0.000017897 0.000020858 -0.000011537 27 6 0.000025062 0.000018304 -0.000004347 28 6 -0.000012080 0.000003100 0.000000091 29 6 -0.000027662 0.000022281 0.000005707 30 6 0.000028116 -0.000007421 0.000020716 31 1 -0.000032717 -0.000018651 0.000019833 32 1 -0.000017773 -0.000002447 -0.000000854 33 1 -0.000006412 0.000015223 -0.000002772 34 1 0.000009461 0.000019864 0.000006047 35 1 0.000020502 -0.000001947 0.000016475 36 1 0.000005324 -0.000007207 0.000003653 37 1 0.000004269 0.000020803 -0.000016243 38 9 -0.000036962 0.000039731 -0.000013262 39 9 0.000050848 -0.000070118 -0.000012546 40 9 0.000011563 0.000015590 0.000010718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143205 RMS 0.000044160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171753 RMS 0.000030711 Search for a local minimum. Step number 20 out of a maximum of 216 All quantities 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 11 13 14 15 16 17 18 19 20 DE= -2.63D-06 DEPred=-2.47D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.74D-02 DXNew= 8.5756D-01 1.4235D-01 Trust test= 1.07D+00 RLast= 4.74D-02 DXMaxT set to 5.10D-01 ITU= 1 1 1 1 1 1 1 0 -1 -1 0 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00114 0.00227 0.00307 0.00416 0.00610 Eigenvalues --- 0.00974 0.01035 0.01880 0.01903 0.02495 Eigenvalues --- 0.02691 0.02780 0.02807 0.02816 0.02820 Eigenvalues --- 0.02825 0.02831 0.02835 0.02844 0.02847 Eigenvalues --- 0.02849 0.02851 0.02854 0.02865 0.02908 Eigenvalues --- 0.02948 0.03023 0.03354 0.04552 0.04845 Eigenvalues --- 0.05059 0.05517 0.06222 0.07085 0.07709 Eigenvalues --- 0.08281 0.08575 0.09184 0.10930 0.11120 Eigenvalues --- 0.11795 0.12560 0.12928 0.15772 0.15914 Eigenvalues --- 0.15995 0.15998 0.16000 0.16000 0.16002 Eigenvalues --- 0.16009 0.16013 0.16067 0.16079 0.16277 Eigenvalues --- 0.19051 0.21574 0.21912 0.22002 0.22025 Eigenvalues --- 0.22125 0.22943 0.23233 0.23528 0.23677 Eigenvalues --- 0.23783 0.24224 0.24753 0.24994 0.25311 Eigenvalues --- 0.25592 0.28134 0.28806 0.30242 0.31194 Eigenvalues --- 0.31889 0.31948 0.32015 0.32051 0.32118 Eigenvalues --- 0.32192 0.32224 0.32501 0.32865 0.32997 Eigenvalues --- 0.33071 0.33189 0.33200 0.33264 0.33297 Eigenvalues --- 0.33321 0.33424 0.35282 0.38178 0.38548 Eigenvalues --- 0.40161 0.43790 0.44359 0.47008 0.48073 Eigenvalues --- 0.49326 0.50194 0.50391 0.50465 0.50610 Eigenvalues --- 0.54695 0.55961 0.55973 0.56148 0.56571 Eigenvalues --- 0.56706 0.56918 0.57042 0.66148 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-3.78230391D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.47577 -0.42130 -0.22032 0.18225 -0.01640 Iteration 1 RMS(Cart)= 0.00334905 RMS(Int)= 0.00000615 Iteration 2 RMS(Cart)= 0.00000894 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83423 0.00002 0.00000 0.00002 0.00002 2.83425 R2 2.56323 0.00005 0.00001 0.00004 0.00005 2.56328 R3 2.55775 0.00008 0.00013 0.00015 0.00028 2.55803 R4 2.55759 0.00001 -0.00010 -0.00007 -0.00017 2.55742 R5 2.63563 -0.00003 -0.00015 -0.00007 -0.00022 2.63541 R6 2.64658 0.00011 0.00020 0.00014 0.00034 2.64692 R7 2.63543 0.00009 0.00014 0.00010 0.00024 2.63567 R8 2.05066 0.00003 -0.00001 0.00001 0.00000 2.05065 R9 2.64766 -0.00001 -0.00009 -0.00007 -0.00015 2.64751 R10 2.04567 0.00000 -0.00003 0.00003 0.00000 2.04567 R11 2.65353 0.00012 0.00015 0.00016 0.00031 2.65383 R12 2.57635 -0.00002 -0.00005 -0.00004 -0.00009 2.57627 R13 2.62110 -0.00004 -0.00010 -0.00011 -0.00021 2.62089 R14 2.05073 0.00001 0.00000 0.00002 0.00002 2.05075 R15 2.05066 0.00002 0.00005 0.00002 0.00007 2.05074 R16 2.72166 -0.00004 0.00001 -0.00012 -0.00011 2.72155 R17 2.90291 0.00008 0.00005 0.00030 0.00035 2.90326 R18 2.07712 0.00002 0.00004 0.00000 0.00005 2.07716 R19 2.87392 -0.00003 -0.00022 0.00005 -0.00017 2.87375 R20 2.89188 -0.00002 -0.00007 0.00008 0.00001 2.89189 R21 2.07612 -0.00001 -0.00003 -0.00002 -0.00004 2.07607 R22 2.06969 0.00002 0.00003 -0.00001 0.00002 2.06971 R23 2.76105 -0.00002 -0.00010 0.00005 -0.00005 2.76101 R24 2.07828 0.00002 0.00001 0.00002 0.00003 2.07831 R25 2.09017 0.00001 0.00005 -0.00002 0.00002 2.09019 R26 2.75657 0.00001 -0.00005 0.00006 0.00001 2.75658 R27 1.92606 0.00001 0.00000 0.00000 0.00000 1.92606 R28 2.06899 0.00002 0.00001 0.00003 0.00003 2.06902 R29 2.07237 0.00002 0.00004 0.00001 0.00005 2.07241 R30 2.09107 0.00000 0.00002 0.00000 0.00002 2.09108 R31 2.64539 0.00005 0.00000 0.00005 0.00006 2.64545 R32 2.64714 0.00004 0.00008 -0.00001 0.00007 2.64721 R33 2.63848 0.00003 0.00001 0.00002 0.00004 2.63852 R34 2.05682 0.00002 0.00000 0.00002 0.00002 2.05684 R35 2.63653 0.00004 0.00002 0.00002 0.00004 2.63658 R36 2.05357 0.00002 0.00001 0.00001 0.00003 2.05360 R37 2.63978 0.00003 0.00002 0.00001 0.00003 2.63981 R38 2.05334 0.00002 0.00001 0.00001 0.00002 2.05336 R39 2.63513 0.00005 0.00003 0.00003 0.00006 2.63519 R40 2.05371 0.00002 0.00001 0.00002 0.00003 2.05374 R41 2.05259 0.00003 0.00005 0.00003 0.00008 2.05267 A1 1.95736 0.00001 0.00007 0.00009 0.00016 1.95751 A2 1.95359 -0.00001 -0.00018 0.00003 -0.00015 1.95345 A3 1.95498 -0.00005 0.00018 -0.00021 -0.00003 1.95495 A4 1.85791 0.00004 -0.00035 0.00040 0.00005 1.85795 A5 1.85907 0.00001 0.00020 -0.00011 0.00009 1.85916 A6 1.87477 0.00000 0.00007 -0.00019 -0.00011 1.87465 A7 2.10020 0.00000 0.00040 0.00019 0.00059 2.10079 A8 2.09822 -0.00001 -0.00039 -0.00022 -0.00061 2.09761 A9 2.08365 0.00001 -0.00001 0.00004 0.00003 2.08368 A10 2.10920 0.00002 0.00003 0.00003 0.00006 2.10926 A11 2.09006 -0.00001 -0.00002 0.00000 -0.00002 2.09004 A12 2.08392 -0.00001 -0.00001 -0.00002 -0.00004 2.08388 A13 2.08676 -0.00002 -0.00002 -0.00007 -0.00008 2.08668 A14 2.08300 0.00002 -0.00005 0.00006 0.00001 2.08302 A15 2.11323 0.00001 0.00007 0.00000 0.00007 2.11331 A16 2.08828 0.00001 0.00001 0.00005 0.00005 2.08833 A17 2.18554 0.00006 0.00026 -0.00005 0.00021 2.18575 A18 2.00933 -0.00007 -0.00028 0.00000 -0.00027 2.00906 A19 2.09959 0.00001 0.00000 0.00001 0.00001 2.09960 A20 2.06840 -0.00004 -0.00010 -0.00015 -0.00025 2.06815 A21 2.11514 0.00003 0.00011 0.00014 0.00025 2.11539 A22 2.09888 -0.00002 -0.00001 -0.00005 -0.00006 2.09881 A23 2.09214 0.00000 0.00002 -0.00006 -0.00003 2.09210 A24 2.09210 0.00002 -0.00001 0.00011 0.00010 2.09220 A25 2.10301 0.00017 0.00009 0.00023 0.00032 2.10334 A26 1.82360 0.00002 -0.00017 0.00025 0.00008 1.82368 A27 1.89859 -0.00005 -0.00001 -0.00017 -0.00018 1.89841 A28 1.95079 0.00010 0.00059 -0.00016 0.00043 1.95123 A29 1.89690 0.00007 0.00016 0.00020 0.00036 1.89726 A30 1.98111 -0.00016 -0.00063 -0.00006 -0.00069 1.98042 A31 1.90956 0.00002 0.00006 -0.00005 0.00002 1.90958 A32 1.99389 -0.00001 -0.00012 0.00009 -0.00003 1.99386 A33 1.88986 -0.00002 -0.00013 -0.00005 -0.00018 1.88969 A34 1.88686 0.00002 0.00008 0.00012 0.00019 1.88706 A35 1.91938 0.00001 -0.00001 0.00003 0.00002 1.91940 A36 1.90008 -0.00002 0.00006 -0.00020 -0.00015 1.89993 A37 1.86961 0.00001 0.00014 0.00001 0.00015 1.86976 A38 1.92536 0.00002 -0.00003 0.00017 0.00014 1.92551 A39 1.91135 -0.00001 0.00002 -0.00006 -0.00004 1.91131 A40 1.92470 0.00000 -0.00002 0.00004 0.00002 1.92472 A41 1.87529 0.00001 0.00009 -0.00003 0.00006 1.87535 A42 1.96921 -0.00002 -0.00004 -0.00010 -0.00014 1.96907 A43 1.85538 0.00000 -0.00001 -0.00002 -0.00004 1.85534 A44 1.97065 0.00001 -0.00002 0.00010 0.00008 1.97073 A45 1.89717 0.00000 0.00008 -0.00008 0.00000 1.89717 A46 1.90182 -0.00001 0.00004 -0.00008 -0.00004 1.90179 A47 1.91046 0.00000 -0.00004 0.00010 0.00006 1.91052 A48 1.90781 0.00001 0.00007 -0.00002 0.00005 1.90786 A49 1.99726 -0.00002 -0.00003 -0.00006 -0.00009 1.99717 A50 1.87881 0.00000 0.00001 -0.00001 0.00001 1.87882 A51 1.88962 0.00000 -0.00001 0.00000 0.00000 1.88961 A52 1.87620 0.00000 -0.00001 -0.00001 -0.00002 1.87618 A53 2.10449 -0.00002 -0.00018 0.00010 -0.00009 2.10441 A54 2.10258 0.00003 0.00016 -0.00005 0.00011 2.10269 A55 2.07568 -0.00001 0.00001 -0.00004 -0.00004 2.07564 A56 2.10648 0.00001 0.00001 0.00003 0.00004 2.10652 A57 2.08788 -0.00001 0.00002 -0.00005 -0.00003 2.08785 A58 2.08882 0.00000 -0.00003 0.00002 -0.00001 2.08881 A59 2.09432 0.00000 0.00000 -0.00002 -0.00002 2.09430 A60 2.09095 0.00001 0.00002 0.00002 0.00004 2.09099 A61 2.09788 0.00000 -0.00002 0.00000 -0.00002 2.09787 A62 2.08869 0.00001 0.00001 0.00001 0.00001 2.08870 A63 2.09728 0.00000 0.00001 -0.00001 0.00001 2.09729 A64 2.09719 0.00000 -0.00002 0.00000 -0.00002 2.09717 A65 2.09888 0.00000 0.00001 -0.00001 0.00000 2.09888 A66 2.09481 0.00000 0.00000 0.00002 0.00002 2.09483 A67 2.08949 0.00000 -0.00001 -0.00001 -0.00002 2.08947 A68 2.10229 0.00000 -0.00003 0.00003 0.00001 2.10229 A69 2.08301 0.00002 0.00006 0.00007 0.00013 2.08314 A70 2.09775 -0.00002 -0.00003 -0.00010 -0.00014 2.09761 D1 -1.56485 0.00001 -0.00626 -0.00336 -0.00962 -1.57447 D2 1.52558 0.00002 -0.00623 -0.00326 -0.00949 1.51609 D3 2.63144 -0.00004 -0.00573 -0.00395 -0.00969 2.62175 D4 -0.56132 -0.00004 -0.00570 -0.00386 -0.00956 -0.57088 D5 0.52451 0.00000 -0.00583 -0.00359 -0.00942 0.51510 D6 -2.66825 0.00000 -0.00580 -0.00349 -0.00929 -2.67754 D7 3.09412 0.00001 0.00022 0.00014 0.00036 3.09448 D8 -0.04959 0.00000 -0.00008 0.00021 0.00013 -0.04946 D9 0.00326 0.00001 0.00020 0.00005 0.00025 0.00352 D10 -3.14044 0.00000 -0.00010 0.00012 0.00003 -3.14042 D11 -3.09642 0.00000 -0.00013 -0.00005 -0.00018 -3.09660 D12 0.05826 -0.00001 0.00008 -0.00032 -0.00024 0.05802 D13 -0.00551 0.00000 -0.00009 0.00005 -0.00004 -0.00555 D14 -3.13401 -0.00001 0.00013 -0.00023 -0.00010 -3.13411 D15 0.00222 -0.00001 -0.00030 -0.00008 -0.00039 0.00183 D16 -3.11877 -0.00001 -0.00063 0.00012 -0.00051 -3.11928 D17 -3.13726 0.00000 -0.00001 -0.00016 -0.00016 -3.13743 D18 0.02493 -0.00001 -0.00034 0.00005 -0.00028 0.02465 D19 -0.00547 0.00001 0.00030 0.00002 0.00031 -0.00516 D20 3.12603 -0.00002 -0.00099 -0.00008 -0.00107 3.12495 D21 3.11516 0.00001 0.00063 -0.00020 0.00043 3.11559 D22 -0.03653 -0.00002 -0.00066 -0.00029 -0.00095 -0.03748 D23 0.00326 -0.00001 -0.00019 0.00008 -0.00010 0.00316 D24 3.13395 0.00000 -0.00024 0.00021 -0.00003 3.13392 D25 -3.12923 0.00002 0.00097 0.00017 0.00114 -3.12808 D26 0.00147 0.00003 0.00092 0.00029 0.00121 0.00268 D27 -0.09390 0.00006 0.00614 -0.00028 0.00586 -0.08805 D28 3.03800 0.00003 0.00490 -0.00037 0.00453 3.04253 D29 0.00226 0.00000 0.00009 -0.00012 -0.00003 0.00223 D30 3.13076 0.00001 -0.00013 0.00016 0.00003 3.13079 D31 -3.12814 0.00000 0.00014 -0.00024 -0.00010 -3.12824 D32 0.00036 0.00000 -0.00007 0.00003 -0.00004 0.00032 D33 -2.79398 -0.00003 -0.00372 0.00134 -0.00238 -2.79636 D34 -0.77056 0.00003 -0.00362 0.00162 -0.00201 -0.77257 D35 1.33985 0.00009 -0.00317 0.00134 -0.00183 1.33801 D36 3.03063 -0.00002 -0.00057 0.00063 0.00006 3.03069 D37 -1.10744 -0.00002 -0.00076 0.00069 -0.00006 -1.10750 D38 0.91254 -0.00001 -0.00062 0.00074 0.00013 0.91267 D39 1.00603 -0.00001 -0.00055 0.00061 0.00006 1.00609 D40 -3.13204 -0.00001 -0.00074 0.00068 -0.00006 -3.13210 D41 -1.11206 0.00001 -0.00060 0.00073 0.00013 -1.11193 D42 -1.12299 0.00002 -0.00032 0.00057 0.00025 -1.12274 D43 1.02213 0.00002 -0.00051 0.00064 0.00013 1.02226 D44 3.04211 0.00004 -0.00037 0.00069 0.00031 3.04243 D45 -2.47935 -0.00001 0.00010 0.00111 0.00121 -2.47814 D46 0.69417 0.00000 0.00077 0.00094 0.00171 0.69587 D47 1.74663 0.00000 0.00033 0.00094 0.00127 1.74790 D48 -1.36304 0.00001 0.00100 0.00076 0.00177 -1.36127 D49 -0.37533 0.00001 0.00051 0.00076 0.00127 -0.37405 D50 2.79819 0.00002 0.00118 0.00059 0.00177 2.79996 D51 -3.05311 -0.00002 -0.00089 0.00005 -0.00084 -3.05396 D52 -0.99261 -0.00001 -0.00079 0.00007 -0.00072 -0.99332 D53 1.04324 -0.00001 -0.00081 0.00003 -0.00078 1.04247 D54 1.10106 0.00000 -0.00064 0.00002 -0.00061 1.10045 D55 -3.12162 0.00001 -0.00053 0.00005 -0.00048 -3.12211 D56 -1.08577 0.00001 -0.00055 0.00000 -0.00054 -1.08632 D57 -0.94234 -0.00001 -0.00083 0.00011 -0.00072 -0.94306 D58 1.11817 0.00000 -0.00073 0.00014 -0.00059 1.11757 D59 -3.12917 0.00000 -0.00075 0.00009 -0.00066 -3.12982 D60 -3.13157 0.00000 -0.00001 -0.00011 -0.00012 -3.13169 D61 -1.01911 0.00000 0.00008 -0.00020 -0.00011 -1.01922 D62 1.06909 0.00000 -0.00007 -0.00012 -0.00019 1.06890 D63 -3.10164 -0.00001 0.00002 -0.00020 -0.00018 -3.10181 D64 -0.97026 0.00000 -0.00008 -0.00001 -0.00009 -0.97035 D65 1.14220 0.00000 0.00001 -0.00009 -0.00008 1.14212 D66 3.07698 -0.00001 -0.00062 -0.00001 -0.00064 3.07634 D67 -1.15232 0.00000 -0.00059 0.00002 -0.00056 -1.15289 D68 0.95265 0.00000 -0.00056 -0.00005 -0.00061 0.95204 D69 0.96717 -0.00001 -0.00074 0.00007 -0.00067 0.96650 D70 3.02105 0.00000 -0.00070 0.00011 -0.00060 3.02045 D71 -1.15716 0.00000 -0.00068 0.00004 -0.00065 -1.15781 D72 -3.10274 0.00000 0.00057 -0.00028 0.00029 -3.10245 D73 0.04164 -0.00001 0.00047 -0.00043 0.00004 0.04168 D74 0.00741 -0.00001 -0.00009 -0.00011 -0.00020 0.00722 D75 -3.13139 -0.00002 -0.00019 -0.00026 -0.00045 -3.13184 D76 3.10772 0.00000 -0.00047 0.00032 -0.00015 3.10757 D77 -0.05173 0.00000 -0.00028 0.00021 -0.00007 -0.05181 D78 -0.00247 0.00001 0.00019 0.00015 0.00034 -0.00213 D79 3.12126 0.00001 0.00038 0.00003 0.00041 3.12167 D80 -0.00638 0.00000 -0.00005 -0.00004 -0.00009 -0.00648 D81 -3.13963 0.00000 -0.00010 -0.00005 -0.00015 -3.13978 D82 3.13242 0.00001 0.00005 0.00011 0.00016 3.13258 D83 -0.00083 0.00000 0.00000 0.00010 0.00011 -0.00072 D84 0.00032 0.00001 0.00010 0.00014 0.00024 0.00056 D85 -3.13482 0.00000 0.00000 0.00011 0.00011 -3.13471 D86 3.13354 0.00001 0.00014 0.00015 0.00029 3.13383 D87 -0.00160 0.00000 0.00005 0.00012 0.00016 -0.00144 D88 0.00459 0.00000 0.00001 -0.00010 -0.00009 0.00449 D89 -3.13358 0.00000 -0.00002 -0.00006 -0.00008 -3.13366 D90 3.13973 0.00000 0.00010 -0.00007 0.00003 3.13976 D91 0.00156 0.00000 0.00008 -0.00002 0.00005 0.00161 D92 -0.00350 -0.00001 -0.00015 -0.00005 -0.00020 -0.00370 D93 -3.12708 -0.00001 -0.00034 0.00007 -0.00028 -3.12736 D94 3.13468 -0.00001 -0.00013 -0.00009 -0.00022 3.13446 D95 0.01109 -0.00001 -0.00032 0.00002 -0.00029 0.01080 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.015110 0.001800 NO RMS Displacement 0.003349 0.001200 NO Predicted change in Energy=-7.625044D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.157839 -0.584639 -0.066151 2 6 0 -0.102919 -0.420936 1.423697 3 6 0 0.348737 0.772873 1.985595 4 6 0 0.351480 0.956635 3.368169 5 6 0 -0.103393 -0.072390 4.203034 6 6 0 -0.562285 -1.273564 3.638414 7 6 0 -0.562799 -1.444453 2.262064 8 1 0 -0.909495 -2.379259 1.833576 9 1 0 -0.903587 -2.060814 4.302815 10 8 0 -0.134053 -0.024552 5.565150 11 6 0 0.421971 1.101591 6.269965 12 6 0 0.661819 0.582329 7.695860 13 6 0 1.399118 1.566180 8.607077 14 7 0 1.686145 0.944853 9.897917 15 6 0 2.378593 1.840422 10.817881 16 1 0 2.505544 1.343078 11.784986 17 1 0 3.377902 2.062576 10.424536 18 1 0 1.866197 2.806132 10.989102 19 1 0 0.807153 0.650029 10.321328 20 1 0 2.362013 1.838515 8.150775 21 1 0 0.823590 2.505967 8.701865 22 1 0 -0.310488 0.320414 8.135139 23 1 0 1.244779 -0.342396 7.628068 24 1 0 1.391813 1.356736 5.819942 25 6 0 -0.495947 2.312694 6.212852 26 6 0 0.033386 3.601611 6.077773 27 6 0 -0.803889 4.718945 6.071816 28 6 0 -2.184290 4.556793 6.193591 29 6 0 -2.721236 3.273567 6.321759 30 6 0 -1.883102 2.159128 6.333579 31 1 0 -2.302833 1.161006 6.419996 32 1 0 -3.796231 3.140162 6.409557 33 1 0 -2.838977 5.423944 6.182857 34 1 0 -0.377618 5.712781 5.964385 35 1 0 1.108807 3.733447 5.973970 36 1 0 0.687782 1.900784 3.777240 37 1 0 0.705276 1.570163 1.341564 38 9 0 -1.352253 -0.197832 -0.579624 39 9 0 0.020915 -1.873318 -0.439951 40 9 0 0.787650 0.153583 -0.692706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499820 0.000000 3 C 2.511796 1.394598 0.000000 4 C 3.798616 2.425933 1.394735 0.000000 5 C 4.300152 2.801107 2.415766 1.401001 0.000000 6 C 3.789722 2.417222 2.783824 2.425239 1.404349 7 C 2.514729 1.400691 2.413269 2.797248 2.420945 8 H 2.719304 2.157220 3.397381 3.882426 3.403789 9 H 4.671520 3.408752 3.868799 3.399082 2.145716 10 O 5.659136 4.160496 3.698944 2.454628 1.363301 11 C 6.582243 5.106850 4.297586 2.906270 2.434429 12 C 7.891925 6.397765 5.722015 4.354920 3.635112 13 C 9.070557 7.603005 6.751048 5.377290 4.933360 14 N 10.248038 8.768041 8.026399 6.664765 6.055487 15 C 11.435758 9.976089 9.125199 7.771003 7.319516 16 H 12.298746 10.829226 10.050125 8.696674 8.142241 17 H 11.382606 9.964892 9.058416 7.757233 7.442082 18 H 11.739364 10.285347 9.354141 7.987092 7.629934 19 H 10.505014 9.007943 8.349232 6.974817 6.227720 20 H 8.929681 7.512296 6.572542 5.262440 5.031346 21 H 9.348430 7.899171 6.952508 5.574193 5.267514 22 H 8.252489 6.755453 6.201305 4.854584 3.957099 23 H 7.824770 6.349542 5.821015 4.542270 3.690709 24 H 6.388775 4.972054 4.016356 2.693244 2.625344 25 C 6.923492 5.528401 4.577580 3.263319 3.143580 26 C 7.437006 6.153039 4.984689 3.799873 4.126941 27 C 8.137568 6.965252 5.796311 4.774888 5.190369 28 C 8.350161 7.201512 6.200121 5.232043 5.451769 29 C 7.890637 6.670528 5.872011 4.851129 4.747370 30 C 7.173656 5.825181 5.080135 3.902949 3.561778 31 H 7.051126 5.683763 5.181252 4.049789 3.357636 32 H 8.309442 7.154073 6.508168 5.587606 5.369011 33 H 9.074231 8.018618 7.029295 6.169144 6.450799 34 H 8.721993 7.636478 6.384438 5.467435 6.053574 35 H 7.532152 6.279504 5.024921 3.882580 4.369215 36 H 4.654466 3.399229 2.144091 1.082523 2.168104 37 H 2.714738 2.150443 1.085158 2.146792 3.397048 38 F 1.356428 2.371477 3.227381 4.452030 4.944614 39 F 1.353653 2.365995 3.604590 4.756016 4.981576 40 F 1.353327 2.366928 2.783786 4.162432 4.981294 6 7 8 9 10 6 C 0.000000 7 C 1.386918 0.000000 8 H 2.144891 1.085203 0.000000 9 H 1.085209 2.158866 2.489696 0.000000 10 O 2.335750 3.620817 4.480023 2.516353 0.000000 11 C 3.679019 4.849266 5.794021 3.953175 1.440182 12 C 4.626623 5.927366 6.753252 4.577057 2.354069 13 C 6.049699 7.291928 8.171689 6.081463 3.759569 14 N 7.011291 8.311004 9.100587 6.859002 4.798514 15 C 8.360049 9.625185 10.456337 8.272752 6.114139 16 H 9.089831 10.386101 11.160146 8.898962 6.893782 17 H 8.526802 9.718761 10.579049 8.532817 6.348509 18 H 8.750660 10.006432 10.881931 8.721542 6.436849 19 H 7.087800 8.438919 9.174171 6.818929 4.895115 20 H 6.212725 7.349103 8.270393 6.377751 4.048064 21 H 6.468697 7.681075 8.604790 6.571930 4.142413 22 H 4.777521 6.137705 6.881624 4.550683 2.599033 23 H 4.477711 5.768524 6.508906 4.315755 2.501566 24 H 3.936501 4.932105 5.928305 4.387503 2.073919 25 C 4.415130 5.452462 6.431447 4.789779 2.452183 26 C 5.483851 6.354355 7.394122 6.007616 3.666044 27 C 6.472246 7.249814 8.267910 7.007455 4.817276 28 C 6.569086 7.355344 8.291179 7.000568 5.058372 29 C 5.704192 6.587843 7.441817 5.986284 4.259526 30 C 4.559808 5.595197 6.464898 4.784492 2.901399 31 H 4.085809 5.206201 5.959037 4.101276 2.615323 32 H 6.133401 6.976780 7.728962 6.313153 4.913246 33 H 7.517588 8.229731 9.139427 7.956248 6.114269 34 H 7.365681 8.060240 9.100967 7.966570 5.756362 35 H 5.772134 6.586589 7.653861 6.357354 3.979245 36 H 3.414443 3.879474 4.964665 4.301505 2.752990 37 H 3.868981 3.397535 4.295056 4.953932 4.591979 38 F 4.424149 3.201952 3.283016 5.245019 6.266761 39 F 4.163278 2.797416 2.508099 4.835668 6.285156 40 F 4.755804 3.620511 3.959507 5.720059 6.327878 11 12 13 14 15 11 C 0.000000 12 C 1.536339 0.000000 13 C 2.575412 1.530323 0.000000 14 N 3.845093 2.455549 1.461061 0.000000 15 C 5.005775 3.778508 2.433565 1.458719 0.000000 16 H 5.900427 4.549616 3.372397 2.095477 1.094879 17 H 5.188591 4.124792 2.732243 2.094916 1.096673 18 H 5.221255 4.152261 2.725746 2.165055 1.106554 19 H 4.094607 2.630358 2.031849 1.019227 2.032984 20 H 2.800761 2.162316 1.099793 2.075557 2.667159 21 H 2.836848 2.176832 1.106083 2.147468 2.708969 22 H 2.150722 1.098611 2.167351 2.735663 4.091294 23 H 2.146289 1.095242 2.150567 2.646513 4.028044 24 H 1.099187 2.156772 2.795002 4.109278 5.117332 25 C 1.520725 2.556149 3.143384 4.495800 5.449065 26 C 2.537329 3.482701 3.522156 4.937963 5.574084 27 C 3.824558 4.679467 4.606595 5.923098 6.398376 28 C 4.328608 5.114051 5.254474 6.461301 7.041494 29 C 3.820983 4.536076 5.011504 6.134886 6.948185 30 C 2.536887 3.289184 4.036502 5.188304 6.194561 31 H 2.729578 3.279003 4.318788 5.296660 6.459005 32 H 4.687055 5.298235 5.856463 6.858898 7.697473 33 H 5.415174 6.163278 6.222591 7.371612 7.845261 34 H 4.689967 5.513618 5.228280 6.516512 6.793253 35 H 2.736060 3.618598 3.422657 4.848396 5.353445 36 H 2.631168 4.134560 4.893391 6.274808 7.241071 37 H 4.958726 6.430769 7.298569 8.635062 9.626714 38 F 7.193973 8.552706 9.750757 10.968886 12.164572 39 F 7.350776 8.522464 9.776415 10.843736 12.086741 40 F 7.036422 8.400459 9.426308 10.658082 11.741812 16 17 18 19 20 16 H 0.000000 17 H 1.769042 0.000000 18 H 1.784019 1.776757 0.000000 19 H 2.346730 2.935079 2.493246 0.000000 20 H 3.670633 2.500445 3.039444 2.922565 0.000000 21 H 3.699584 3.112669 2.531518 2.463217 1.765203 22 H 4.721997 4.677680 4.365988 2.477335 3.073620 23 H 4.659433 4.260791 4.647143 2.903458 2.505555 24 H 6.068141 5.064094 5.389434 4.593880 2.570249 25 C 6.402950 5.727787 5.351239 4.619750 3.485445 26 C 6.617010 5.696383 5.302183 5.226692 3.581669 27 C 7.415466 6.594683 5.913368 6.099990 4.758349 28 C 7.974096 7.420243 6.516762 6.422597 5.646988 29 C 7.803388 7.449750 6.561031 5.943823 5.589642 30 C 7.045849 6.665090 6.012466 5.041527 4.628823 31 H 7.206716 7.008561 6.400311 5.015326 5.021494 32 H 8.475677 8.291528 7.290192 6.534053 6.530704 33 H 8.752213 8.242586 7.217451 7.294619 6.616518 34 H 7.828558 6.879018 6.223431 6.783664 5.224540 35 H 6.436820 5.267651 5.156075 5.338350 3.146391 36 H 8.230388 7.172828 7.363373 6.663612 4.683453 37 H 10.599886 9.480811 9.795425 9.027357 7.012998 38 F 13.043795 12.189149 12.378112 11.145073 9.703729 39 F 12.882844 12.033192 12.487016 11.081091 9.646710 40 F 12.651437 11.573536 12.027632 11.025234 9.139189 21 22 23 24 25 21 H 0.000000 22 H 2.526649 0.000000 23 H 3.073047 1.765020 0.000000 24 H 3.154217 3.054820 2.485557 0.000000 25 C 2.823776 2.774664 3.475984 2.152178 0.000000 26 C 2.951392 3.888092 4.407504 2.636525 1.399910 27 C 3.803040 4.883423 5.677688 4.023555 2.429972 28 C 4.420935 5.022713 6.149658 4.813365 2.808355 29 C 4.338191 4.221513 5.523669 4.565439 2.426325 30 C 3.613205 3.016555 4.209153 3.410678 1.400842 31 H 4.097604 2.760027 4.037971 3.748170 2.152703 32 H 5.196116 4.804063 6.246981 5.517612 3.408118 33 H 5.317366 6.020854 7.212239 5.879921 3.894942 34 H 4.384102 5.813287 6.485768 4.703921 3.411207 35 H 3.004907 4.281804 4.400799 2.398452 2.156581 36 H 4.963529 4.741877 4.491212 2.228066 2.739177 37 H 7.420495 6.981856 6.593109 4.535720 5.071858 38 F 9.909130 8.792096 8.609976 7.134496 7.292033 39 F 10.168344 8.857452 8.302680 7.176271 7.877159 40 F 9.684677 8.897449 8.348069 6.650352 7.348205 26 27 28 29 30 26 C 0.000000 27 C 1.396244 0.000000 28 C 2.417410 1.395217 0.000000 29 C 2.784795 2.414085 1.396927 0.000000 30 C 2.412285 2.790319 2.420559 1.394483 0.000000 31 H 3.395819 3.876466 3.405390 2.155836 1.086227 32 H 3.871560 3.400108 2.156812 1.086793 2.151339 33 H 3.403294 2.156604 1.086592 2.158072 3.405207 34 H 2.153792 1.086719 2.157060 3.401474 3.877014 35 H 1.088433 2.153877 3.401562 3.873200 3.399900 36 H 2.934876 3.928382 4.598036 4.469957 3.634702 37 H 5.197104 5.879429 6.388405 6.280518 5.653919 38 F 7.789525 8.289575 8.317162 7.845624 7.323213 39 F 8.512093 9.302760 9.498059 8.929196 8.109662 40 F 7.635260 8.314702 8.697227 8.440930 7.779705 31 32 33 34 35 31 H 0.000000 32 H 2.479396 0.000000 33 H 4.303060 2.486642 0.000000 34 H 4.963133 4.301564 2.487860 0.000000 35 H 4.296008 4.959952 4.299583 2.475341 0.000000 36 H 4.058966 5.345233 5.535131 4.522168 2.891632 37 H 5.916638 6.957946 7.131022 6.301144 5.128530 38 F 7.193381 8.121815 8.918849 8.871827 8.028784 39 F 7.852757 9.307059 10.261121 9.935957 8.588231 40 F 7.820263 8.965141 9.391618 8.750965 7.573845 36 37 38 39 40 36 H 0.000000 37 H 2.458075 0.000000 38 F 5.248638 3.324184 0.000000 39 F 5.698531 3.936967 2.170795 0.000000 40 F 4.800323 2.480270 2.171512 2.181765 0.000000 Stoichiometry C17H18F3NO Framework group C1[X(C17H18F3NO)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.925196 -0.182770 0.320157 2 6 0 3.464966 -0.409622 0.063785 3 6 0 2.505890 0.147059 0.909471 4 6 0 1.144770 -0.010556 0.649098 5 6 0 0.736104 -0.739435 -0.475416 6 6 0 1.700798 -1.297143 -1.330123 7 6 0 3.051660 -1.132036 -1.062816 8 1 0 3.791206 -1.574468 -1.722355 9 1 0 1.363370 -1.864220 -2.191659 10 8 0 -0.558396 -0.980300 -0.828746 11 6 0 -1.639304 -0.568204 0.029124 12 6 0 -2.833232 -1.425438 -0.418115 13 6 0 -4.078309 -1.274866 0.458809 14 7 0 -5.116122 -2.210296 0.031474 15 6 0 -6.336571 -2.105218 0.823513 16 1 0 -7.095751 -2.780257 0.415192 17 1 0 -6.129293 -2.421701 1.852865 18 1 0 -6.766457 -1.086588 0.868813 19 1 0 -5.338856 -2.027003 -0.946083 20 1 0 -3.824875 -1.517141 1.501219 21 1 0 -4.422112 -0.223572 0.459140 22 1 0 -3.073198 -1.165827 -1.458290 23 1 0 -2.520418 -2.475038 -0.411536 24 1 0 -1.386796 -0.829384 1.066543 25 6 0 -1.897750 0.927316 -0.066947 26 6 0 -2.239070 1.665583 1.072443 27 6 0 -2.522345 3.029623 0.979451 28 6 0 -2.459217 3.672381 -0.257281 29 6 0 -2.112563 2.944492 -1.398077 30 6 0 -1.835827 1.580959 -1.304394 31 1 0 -1.553511 1.018879 -2.189975 32 1 0 -2.054456 3.440963 -2.363095 33 1 0 -2.672873 4.735149 -0.331832 34 1 0 -2.784081 3.589124 1.873549 35 1 0 -2.281644 1.171111 2.041140 36 1 0 0.421386 0.449452 1.310131 37 1 0 2.819497 0.708813 1.783343 38 9 0 5.390115 0.922834 -0.313396 39 9 0 5.681244 -1.218942 -0.112411 40 9 0 5.188386 -0.011290 1.636522 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4803254 0.1153133 0.1021064 Standard basis: 6-31G(d) (6D, 7F) There are 366 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 688 primitive gaussians, 366 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1745.6902917457 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 4.08D-04 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-13362/379055/Gau-16304.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000191 -0.000012 0.000026 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1088.14219112 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014234 0.000007929 -0.000009888 2 6 0.000003716 0.000037151 -0.000009449 3 6 -0.000009834 -0.000028183 -0.000040258 4 6 0.000002201 -0.000003932 0.000043901 5 6 0.000018299 0.000042032 0.000036706 6 6 -0.000021723 -0.000051900 -0.000054088 7 6 -0.000006586 -0.000022180 0.000056937 8 1 -0.000014226 -0.000002619 -0.000012133 9 1 -0.000008537 0.000006888 0.000016043 10 8 0.000020715 0.000052037 -0.000004626 11 6 -0.000020054 -0.000045885 -0.000031541 12 6 -0.000005138 -0.000005966 0.000018074 13 6 0.000004007 -0.000001215 -0.000005605 14 7 -0.000010193 -0.000019053 -0.000013465 15 6 0.000002372 0.000007188 -0.000008819 16 1 -0.000002709 -0.000011399 0.000000695 17 1 0.000012918 -0.000000602 -0.000003380 18 1 -0.000000056 -0.000002481 -0.000002350 19 1 -0.000005713 0.000000120 0.000004198 20 1 0.000008133 0.000002167 -0.000006797 21 1 -0.000000329 -0.000004671 0.000004005 22 1 -0.000004241 0.000004261 -0.000011953 23 1 0.000014906 -0.000006159 0.000006688 24 1 0.000002423 0.000005278 0.000005525 25 6 0.000001321 -0.000012527 0.000020777 26 6 0.000003306 0.000015462 -0.000012548 27 6 0.000013457 0.000004205 -0.000003486 28 6 -0.000003382 -0.000000736 0.000004292 29 6 -0.000012100 0.000008725 -0.000000479 30 6 0.000020517 -0.000004788 0.000004293 31 1 -0.000011998 -0.000002982 0.000004891 32 1 -0.000005737 0.000001299 0.000003388 33 1 -0.000000069 0.000009690 -0.000001780 34 1 0.000007584 0.000007554 0.000001846 35 1 0.000011139 -0.000003458 0.000008499 36 1 -0.000002251 0.000002186 -0.000000467 37 1 -0.000000840 0.000009625 -0.000007843 38 9 -0.000014941 -0.000014738 0.000011785 39 9 -0.000015011 -0.000002111 0.000009650 40 9 0.000042888 0.000023786 -0.000021239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056937 RMS 0.000017276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054496 RMS 0.000011148 Search for a local minimum. Step number 21 out of a maximum of 216 All quantities 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 11 13 14 15 16 17 18 19 20 21 DE= -8.16D-07 DEPred=-7.63D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 2.53D-02 DXMaxT set to 5.10D-01 ITU= 0 1 1 1 1 1 1 1 0 -1 -1 0 -1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00105 0.00228 0.00314 0.00412 0.00599 Eigenvalues --- 0.00974 0.01034 0.01885 0.01913 0.02468 Eigenvalues --- 0.02700 0.02770 0.02783 0.02810 0.02821 Eigenvalues --- 0.02822 0.02832 0.02835 0.02844 0.02846 Eigenvalues --- 0.02850 0.02851 0.02853 0.02855 0.02930 Eigenvalues --- 0.02955 0.03023 0.03355 0.04553 0.04826 Eigenvalues --- 0.05056 0.05519 0.06268 0.07086 0.07706 Eigenvalues --- 0.08284 0.08577 0.09186 0.10949 0.11125 Eigenvalues --- 0.11966 0.12439 0.12888 0.15625 0.15823 Eigenvalues --- 0.15925 0.15998 0.15999 0.16000 0.16001 Eigenvalues --- 0.16004 0.16014 0.16022 0.16070 0.16185 Eigenvalues --- 0.18712 0.20965 0.21901 0.22006 0.22022 Eigenvalues --- 0.22204 0.22949 0.23197 0.23617 0.23651 Eigenvalues --- 0.23746 0.23921 0.24831 0.24945 0.25360 Eigenvalues --- 0.25625 0.28120 0.28777 0.30275 0.31111 Eigenvalues --- 0.31888 0.31950 0.32015 0.32050 0.32120 Eigenvalues --- 0.32208 0.32219 0.32482 0.32847 0.32990 Eigenvalues --- 0.33064 0.33187 0.33200 0.33259 0.33297 Eigenvalues --- 0.33319 0.33425 0.35159 0.38090 0.38544 Eigenvalues --- 0.39065 0.43975 0.44352 0.47178 0.48303 Eigenvalues --- 0.49269 0.50179 0.50402 0.50480 0.50524 Eigenvalues --- 0.53941 0.55449 0.55995 0.56141 0.56563 Eigenvalues --- 0.56708 0.56926 0.57246 0.64276 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-4.42389298D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10606 -0.02398 -0.17488 0.10321 -0.01041 Iteration 1 RMS(Cart)= 0.00078715 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83425 0.00001 0.00000 0.00002 0.00001 2.83426 R2 2.56328 0.00000 0.00000 -0.00002 -0.00002 2.56326 R3 2.55803 0.00000 0.00003 -0.00002 0.00001 2.55804 R4 2.55742 0.00005 0.00000 0.00006 0.00006 2.55748 R5 2.63541 -0.00002 -0.00004 -0.00003 -0.00007 2.63534 R6 2.64692 0.00004 0.00005 0.00006 0.00011 2.64704 R7 2.63567 0.00004 0.00003 0.00006 0.00008 2.63575 R8 2.05065 0.00001 0.00000 0.00001 0.00001 2.05066 R9 2.64751 -0.00001 -0.00001 -0.00003 -0.00004 2.64747 R10 2.04567 0.00000 0.00001 0.00000 0.00000 2.04567 R11 2.65383 0.00005 0.00004 0.00007 0.00011 2.65394 R12 2.57627 -0.00002 -0.00001 -0.00004 -0.00005 2.57621 R13 2.62089 -0.00002 -0.00003 -0.00004 -0.00007 2.62082 R14 2.05075 0.00001 0.00000 0.00001 0.00001 2.05076 R15 2.05074 0.00001 0.00001 0.00002 0.00003 2.05076 R16 2.72155 -0.00005 -0.00004 -0.00009 -0.00013 2.72142 R17 2.90326 -0.00001 0.00004 -0.00003 0.00001 2.90327 R18 2.07716 0.00000 -0.00002 0.00001 -0.00001 2.07715 R19 2.87375 0.00001 -0.00001 0.00000 -0.00001 2.87374 R20 2.89189 -0.00002 0.00000 -0.00004 -0.00004 2.89185 R21 2.07607 0.00000 -0.00001 -0.00001 -0.00001 2.07606 R22 2.06971 0.00001 0.00001 0.00001 0.00002 2.06973 R23 2.76101 -0.00002 -0.00002 -0.00002 -0.00004 2.76097 R24 2.07831 0.00001 0.00000 0.00001 0.00001 2.07832 R25 2.09019 0.00000 0.00000 -0.00001 -0.00001 2.09019 R26 2.75658 0.00000 0.00000 0.00000 0.00000 2.75657 R27 1.92606 0.00001 0.00000 0.00001 0.00001 1.92607 R28 2.06902 0.00000 0.00000 0.00000 0.00000 2.06903 R29 2.07241 0.00001 0.00001 0.00001 0.00002 2.07243 R30 2.09108 0.00000 0.00000 0.00000 0.00000 2.09109 R31 2.64545 0.00002 0.00001 0.00002 0.00003 2.64547 R32 2.64721 0.00001 0.00001 0.00000 0.00001 2.64721 R33 2.63852 0.00001 0.00001 0.00000 0.00001 2.63853 R34 2.05684 0.00001 0.00000 0.00001 0.00001 2.05686 R35 2.63658 0.00002 0.00000 0.00002 0.00002 2.63660 R36 2.05360 0.00001 0.00001 0.00001 0.00001 2.05361 R37 2.63981 0.00001 0.00000 0.00001 0.00001 2.63982 R38 2.05336 0.00001 0.00000 0.00001 0.00001 2.05337 R39 2.63519 0.00002 0.00001 0.00001 0.00003 2.63522 R40 2.05374 0.00001 0.00000 0.00001 0.00001 2.05375 R41 2.05267 0.00001 0.00001 0.00002 0.00002 2.05270 A1 1.95751 -0.00001 0.00003 -0.00005 -0.00002 1.95750 A2 1.95345 -0.00002 -0.00003 -0.00008 -0.00011 1.95333 A3 1.95495 0.00001 -0.00001 0.00012 0.00011 1.95506 A4 1.85795 0.00000 -0.00003 -0.00012 -0.00015 1.85780 A5 1.85916 0.00002 0.00002 0.00012 0.00014 1.85930 A6 1.87465 0.00001 0.00002 0.00001 0.00003 1.87468 A7 2.10079 0.00000 0.00003 0.00006 0.00009 2.10088 A8 2.09761 0.00000 -0.00004 -0.00007 -0.00010 2.09750 A9 2.08368 0.00000 0.00001 0.00001 0.00002 2.08369 A10 2.10926 0.00000 0.00001 -0.00001 0.00000 2.10926 A11 2.09004 0.00000 0.00000 0.00000 0.00000 2.09004 A12 2.08388 0.00000 -0.00001 0.00001 0.00000 2.08388 A13 2.08668 0.00000 -0.00001 0.00000 -0.00001 2.08666 A14 2.08302 0.00000 0.00000 -0.00001 0.00000 2.08302 A15 2.11331 0.00000 0.00001 0.00000 0.00001 2.11332 A16 2.08833 0.00000 0.00000 0.00001 0.00002 2.08835 A17 2.18575 0.00001 0.00006 -0.00002 0.00004 2.18578 A18 2.00906 -0.00002 -0.00006 0.00001 -0.00006 2.00900 A19 2.09960 0.00000 0.00000 -0.00002 -0.00002 2.09958 A20 2.06815 -0.00001 -0.00005 -0.00006 -0.00011 2.06804 A21 2.11539 0.00002 0.00004 0.00008 0.00012 2.11551 A22 2.09881 0.00000 -0.00001 0.00001 0.00000 2.09881 A23 2.09210 -0.00001 -0.00001 -0.00004 -0.00005 2.09206 A24 2.09220 0.00001 0.00002 0.00003 0.00005 2.09225 A25 2.10334 0.00005 0.00006 0.00006 0.00012 2.10346 A26 1.82368 -0.00001 -0.00004 0.00005 0.00001 1.82369 A27 1.89841 0.00001 -0.00001 0.00011 0.00010 1.89851 A28 1.95123 0.00001 0.00011 -0.00011 0.00000 1.95123 A29 1.89726 0.00000 0.00007 -0.00006 0.00001 1.89727 A30 1.98042 0.00000 -0.00014 0.00005 -0.00009 1.98033 A31 1.90958 0.00000 0.00002 -0.00004 -0.00002 1.90956 A32 1.99386 -0.00001 -0.00001 -0.00006 -0.00007 1.99380 A33 1.88969 -0.00001 -0.00006 -0.00003 -0.00010 1.88959 A34 1.88706 0.00001 0.00005 0.00004 0.00009 1.88714 A35 1.91940 0.00001 0.00004 0.00004 0.00008 1.91948 A36 1.89993 -0.00001 -0.00004 -0.00002 -0.00006 1.89987 A37 1.86976 0.00000 0.00004 0.00003 0.00007 1.86983 A38 1.92551 -0.00002 -0.00001 -0.00004 -0.00006 1.92545 A39 1.91131 0.00000 0.00000 0.00001 0.00001 1.91132 A40 1.92472 0.00001 0.00001 0.00000 0.00002 1.92474 A41 1.87535 0.00001 0.00002 0.00001 0.00003 1.87537 A42 1.96907 0.00000 -0.00001 0.00001 0.00000 1.96907 A43 1.85534 0.00000 0.00000 0.00001 0.00001 1.85535 A44 1.97073 -0.00002 0.00000 -0.00007 -0.00007 1.97066 A45 1.89717 0.00001 0.00000 -0.00002 -0.00001 1.89716 A46 1.90179 0.00000 0.00000 -0.00002 -0.00002 1.90177 A47 1.91052 -0.00001 0.00000 -0.00006 -0.00006 1.91046 A48 1.90786 0.00001 0.00002 0.00001 0.00003 1.90789 A49 1.99717 0.00000 -0.00002 0.00001 -0.00001 1.99716 A50 1.87882 0.00000 0.00000 0.00002 0.00002 1.87884 A51 1.88961 0.00001 0.00000 0.00001 0.00001 1.88962 A52 1.87618 0.00000 0.00000 0.00001 0.00001 1.87619 A53 2.10441 0.00000 -0.00002 0.00003 0.00001 2.10442 A54 2.10269 0.00000 0.00003 -0.00004 0.00000 2.10269 A55 2.07564 0.00000 -0.00002 0.00001 -0.00001 2.07563 A56 2.10652 0.00000 0.00002 -0.00001 0.00000 2.10652 A57 2.08785 0.00000 -0.00002 -0.00001 -0.00002 2.08783 A58 2.08881 0.00000 0.00000 0.00002 0.00002 2.08883 A59 2.09430 0.00000 0.00000 0.00000 0.00000 2.09430 A60 2.09099 0.00000 0.00001 -0.00001 0.00000 2.09099 A61 2.09787 0.00000 -0.00001 0.00001 0.00000 2.09787 A62 2.08870 0.00000 0.00000 0.00001 0.00001 2.08871 A63 2.09729 0.00000 0.00000 -0.00001 -0.00001 2.09728 A64 2.09717 0.00000 0.00000 0.00000 0.00000 2.09717 A65 2.09888 0.00000 0.00000 -0.00002 -0.00001 2.09887 A66 2.09483 0.00000 0.00000 0.00002 0.00002 2.09485 A67 2.08947 0.00000 0.00000 0.00000 -0.00001 2.08946 A68 2.10229 0.00000 0.00001 0.00001 0.00001 2.10231 A69 2.08314 0.00001 0.00002 0.00003 0.00006 2.08320 A70 2.09761 -0.00001 -0.00003 -0.00004 -0.00007 2.09754 D1 -1.57447 -0.00002 -0.00099 -0.00077 -0.00176 -1.57622 D2 1.51609 -0.00002 -0.00093 -0.00075 -0.00167 1.51441 D3 2.62175 0.00001 -0.00094 -0.00053 -0.00147 2.62028 D4 -0.57088 0.00001 -0.00089 -0.00051 -0.00139 -0.57227 D5 0.51510 0.00001 -0.00094 -0.00057 -0.00151 0.51359 D6 -2.67754 0.00001 -0.00088 -0.00054 -0.00142 -2.67896 D7 3.09448 0.00000 0.00011 0.00006 0.00018 3.09465 D8 -0.04946 0.00000 0.00005 0.00014 0.00018 -0.04928 D9 0.00352 0.00000 0.00006 0.00004 0.00010 0.00362 D10 -3.14042 0.00000 -0.00001 0.00011 0.00010 -3.14031 D11 -3.09660 0.00000 -0.00006 -0.00008 -0.00014 -3.09674 D12 0.05802 -0.00001 -0.00010 -0.00015 -0.00024 0.05778 D13 -0.00555 0.00000 0.00000 -0.00005 -0.00006 -0.00561 D14 -3.13411 0.00000 -0.00004 -0.00012 -0.00016 -3.13427 D15 0.00183 0.00000 -0.00009 0.00005 -0.00004 0.00179 D16 -3.11928 0.00000 -0.00010 0.00010 0.00000 -3.11928 D17 -3.13743 0.00000 -0.00002 -0.00002 -0.00005 -3.13747 D18 0.02465 0.00000 -0.00003 0.00003 0.00000 0.02464 D19 -0.00516 0.00000 0.00007 -0.00013 -0.00006 -0.00522 D20 3.12495 0.00000 -0.00019 0.00005 -0.00014 3.12481 D21 3.11559 0.00000 0.00008 -0.00018 -0.00010 3.11549 D22 -0.03748 0.00000 -0.00018 0.00000 -0.00019 -0.03767 D23 0.00316 0.00000 -0.00002 0.00012 0.00010 0.00326 D24 3.13392 0.00000 -0.00001 0.00016 0.00016 3.13408 D25 -3.12808 0.00000 0.00022 -0.00004 0.00018 -3.12791 D26 0.00268 0.00000 0.00023 0.00000 0.00023 0.00291 D27 -0.08805 0.00001 0.00072 0.00001 0.00073 -0.08732 D28 3.04253 0.00001 0.00047 0.00018 0.00065 3.04318 D29 0.00223 0.00000 -0.00001 -0.00003 -0.00004 0.00219 D30 3.13079 0.00000 0.00002 0.00004 0.00006 3.13085 D31 -3.12824 0.00000 -0.00003 -0.00007 -0.00010 -3.12833 D32 0.00032 0.00000 0.00001 0.00000 0.00000 0.00033 D33 -2.79636 0.00001 -0.00008 0.00027 0.00019 -2.79617 D34 -0.77257 0.00001 -0.00003 0.00027 0.00025 -0.77232 D35 1.33801 0.00002 0.00006 0.00023 0.00029 1.33830 D36 3.03069 0.00000 -0.00031 0.00065 0.00034 3.03102 D37 -1.10750 0.00000 -0.00032 0.00064 0.00032 -1.10718 D38 0.91267 0.00001 -0.00029 0.00068 0.00039 0.91306 D39 1.00609 0.00000 -0.00031 0.00052 0.00021 1.00630 D40 -3.13210 0.00000 -0.00032 0.00051 0.00020 -3.13190 D41 -1.11193 0.00000 -0.00029 0.00056 0.00027 -1.11166 D42 -1.12274 0.00000 -0.00029 0.00058 0.00029 -1.12245 D43 1.02226 0.00000 -0.00030 0.00057 0.00028 1.02253 D44 3.04243 0.00001 -0.00026 0.00061 0.00035 3.04278 D45 -2.47814 0.00000 0.00034 0.00035 0.00069 -2.47745 D46 0.69587 -0.00001 0.00038 0.00020 0.00058 0.69646 D47 1.74790 0.00001 0.00041 0.00033 0.00074 1.74864 D48 -1.36127 0.00000 0.00046 0.00017 0.00063 -1.36064 D49 -0.37405 0.00001 0.00040 0.00039 0.00080 -0.37325 D50 2.79996 0.00001 0.00045 0.00024 0.00069 2.80065 D51 -3.05396 -0.00001 0.00009 0.00010 0.00019 -3.05377 D52 -0.99332 0.00000 0.00011 0.00009 0.00019 -0.99313 D53 1.04247 0.00000 0.00011 0.00011 0.00022 1.04268 D54 1.10045 0.00000 0.00015 0.00015 0.00030 1.10075 D55 -3.12211 0.00000 0.00017 0.00014 0.00031 -3.12180 D56 -1.08632 0.00001 0.00017 0.00016 0.00033 -1.08599 D57 -0.94306 0.00000 0.00011 0.00010 0.00021 -0.94285 D58 1.11757 0.00000 0.00013 0.00009 0.00021 1.11779 D59 -3.12982 0.00000 0.00013 0.00011 0.00024 -3.12958 D60 -3.13169 0.00000 -0.00006 -0.00008 -0.00014 -3.13183 D61 -1.01922 0.00000 -0.00005 -0.00017 -0.00022 -1.01944 D62 1.06890 0.00000 -0.00006 -0.00007 -0.00013 1.06877 D63 -3.10181 0.00000 -0.00006 -0.00016 -0.00021 -3.10203 D64 -0.97035 0.00000 -0.00006 -0.00010 -0.00016 -0.97051 D65 1.14212 -0.00001 -0.00006 -0.00018 -0.00024 1.14188 D66 3.07634 0.00000 -0.00007 -0.00008 -0.00015 3.07619 D67 -1.15289 0.00000 -0.00006 -0.00009 -0.00015 -1.15303 D68 0.95204 0.00000 -0.00006 -0.00005 -0.00011 0.95193 D69 0.96650 0.00000 -0.00008 0.00000 -0.00007 0.96642 D70 3.02045 0.00000 -0.00006 0.00000 -0.00007 3.02038 D71 -1.15781 0.00000 -0.00006 0.00003 -0.00004 -1.15784 D72 -3.10245 0.00000 0.00001 -0.00017 -0.00017 -3.10262 D73 0.04168 -0.00001 -0.00005 -0.00022 -0.00028 0.04140 D74 0.00722 0.00000 -0.00004 -0.00003 -0.00007 0.00715 D75 -3.13184 0.00000 -0.00010 -0.00008 -0.00017 -3.13201 D76 3.10757 0.00000 0.00002 0.00016 0.00018 3.10775 D77 -0.05181 0.00000 0.00002 0.00014 0.00017 -0.05164 D78 -0.00213 0.00000 0.00006 0.00002 0.00008 -0.00205 D79 3.12167 0.00000 0.00007 0.00000 0.00006 3.12174 D80 -0.00648 0.00000 -0.00002 0.00001 0.00000 -0.00648 D81 -3.13978 0.00000 -0.00003 -0.00001 -0.00003 -3.13981 D82 3.13258 0.00000 0.00004 0.00006 0.00010 3.13268 D83 -0.00072 0.00000 0.00003 0.00004 0.00007 -0.00065 D84 0.00056 0.00000 0.00005 0.00001 0.00006 0.00063 D85 -3.13471 0.00000 0.00003 0.00002 0.00006 -3.13465 D86 3.13383 0.00000 0.00006 0.00003 0.00009 3.13392 D87 -0.00144 0.00000 0.00004 0.00004 0.00009 -0.00135 D88 0.00449 0.00000 -0.00003 -0.00002 -0.00005 0.00444 D89 -3.13366 0.00000 -0.00001 -0.00003 -0.00005 -3.13370 D90 3.13976 0.00000 -0.00001 -0.00003 -0.00004 3.13972 D91 0.00161 0.00000 0.00000 -0.00004 -0.00004 0.00157 D92 -0.00370 0.00000 -0.00003 0.00001 -0.00002 -0.00372 D93 -3.12736 0.00000 -0.00004 0.00003 -0.00001 -3.12737 D94 3.13446 0.00000 -0.00004 0.00002 -0.00002 3.13443 D95 0.01080 0.00000 -0.00005 0.00004 -0.00001 0.01079 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003473 0.001800 NO RMS Displacement 0.000787 0.001200 YES Predicted change in Energy=-6.464095D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.157332 -0.584972 -0.066288 2 6 0 -0.102672 -0.420943 1.423541 3 6 0 0.349720 0.772580 1.985364 4 6 0 0.352395 0.956485 3.367962 5 6 0 -0.103351 -0.072117 4.202838 6 6 0 -0.563127 -1.273035 3.638255 7 6 0 -0.563513 -1.444066 2.261962 8 1 0 -0.910926 -2.378610 1.833446 9 1 0 -0.905216 -2.059846 4.302783 10 8 0 -0.134053 -0.024241 5.564923 11 6 0 0.421974 1.101748 6.269847 12 6 0 0.661911 0.582280 7.695660 13 6 0 1.398836 1.566243 8.607021 14 7 0 1.686225 0.944690 9.897652 15 6 0 2.378510 1.840318 10.817677 16 1 0 2.505609 1.342834 11.784693 17 1 0 3.377755 2.062787 10.424317 18 1 0 1.865862 2.805867 10.989067 19 1 0 0.807365 0.649557 10.321129 20 1 0 2.361573 1.839133 8.150698 21 1 0 0.822889 2.505740 8.702111 22 1 0 -0.310379 0.320010 8.134748 23 1 0 1.245230 -0.342229 7.627814 24 1 0 1.391765 1.357091 5.819843 25 6 0 -0.496019 2.312803 6.213087 26 6 0 0.033169 3.601726 6.077357 27 6 0 -0.804174 4.719013 6.071518 28 6 0 -2.184514 4.556811 6.194060 29 6 0 -2.721322 3.273596 6.322952 30 6 0 -1.883100 2.159205 6.334667 31 1 0 -2.302793 1.161102 6.421658 32 1 0 -3.796265 3.140142 6.411394 33 1 0 -2.839262 5.423927 6.183366 34 1 0 -0.378015 5.712851 5.963607 35 1 0 1.108548 3.733579 5.973053 36 1 0 0.689292 1.900444 3.776986 37 1 0 0.706899 1.569564 1.341297 38 9 0 -1.352086 -0.199428 -0.579889 39 9 0 0.022378 -1.873644 -0.439677 40 9 0 0.787653 0.153794 -0.693037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499827 0.000000 3 C 2.511837 1.394561 0.000000 4 C 3.798682 2.425937 1.394778 0.000000 5 C 4.300159 2.801102 2.415776 1.400979 0.000000 6 C 3.789688 2.417238 2.783860 2.425283 1.404405 7 C 2.514712 1.400752 2.413301 2.797279 2.420948 8 H 2.719196 2.157256 3.397397 3.882470 3.403837 9 H 4.671548 3.408829 3.868841 3.399077 2.145704 10 O 5.659107 4.160457 3.698946 2.454606 1.363272 11 C 6.582341 5.106909 4.297716 2.906351 2.434430 12 C 7.891861 6.397697 5.721989 4.354859 3.635061 13 C 9.070594 7.603015 6.751066 5.377228 4.933317 14 N 10.247861 8.767877 8.026217 6.664539 6.055360 15 C 11.435612 9.975939 9.125010 7.770750 7.319367 16 H 12.298514 10.829013 10.049871 8.696376 8.142069 17 H 11.382454 9.964751 9.058121 7.756858 7.441956 18 H 11.739334 10.285267 9.354123 7.986992 7.629777 19 H 10.504909 9.007841 8.349224 6.974792 6.227656 20 H 8.929727 7.512330 6.572399 5.262169 5.031334 21 H 9.348698 7.899349 6.952872 5.574468 5.267516 22 H 8.252236 6.755180 6.201248 4.854545 3.956835 23 H 7.824661 6.349492 5.820824 4.542043 3.690813 24 H 6.388885 4.972145 4.016310 2.693046 2.625397 25 C 6.924042 5.528819 4.578340 3.264068 3.143744 26 C 7.437009 6.152912 4.984845 3.800003 4.126691 27 C 8.137771 6.965267 5.796762 4.775299 5.190187 28 C 8.351010 7.202080 6.201280 5.233076 5.451897 29 C 7.892083 6.671670 5.873759 4.852701 4.747889 30 C 7.175027 5.826341 5.081796 3.904524 3.562443 31 H 7.053029 5.685470 5.183385 4.051783 3.358800 32 H 8.311358 7.155602 6.510321 5.589474 5.369725 33 H 9.075119 8.019187 7.030495 6.170187 6.450906 34 H 8.721864 7.636194 6.384536 5.467531 6.053231 35 H 7.531665 6.278947 5.024441 3.882077 4.368716 36 H 4.654549 3.399228 2.144131 1.082524 2.168093 37 H 2.714814 2.150416 1.085165 2.146838 3.397063 38 F 1.356417 2.371462 3.228229 4.452743 4.944696 39 F 1.353659 2.365916 3.604231 4.755698 4.981391 40 F 1.353361 2.367045 2.783615 4.162389 4.981417 6 7 8 9 10 6 C 0.000000 7 C 1.386879 0.000000 8 H 2.144900 1.085216 0.000000 9 H 1.085216 2.158911 2.489833 0.000000 10 O 2.335731 3.620758 4.480012 2.516222 0.000000 11 C 3.679034 4.849277 5.794063 3.953030 1.440116 12 C 4.626602 5.927294 6.753239 4.576934 2.354032 13 C 6.049747 7.291951 8.171792 6.081418 3.759488 14 N 7.011272 8.310910 9.100600 6.858962 4.798414 15 C 8.360041 9.625120 10.456393 8.272725 6.113999 16 H 9.089795 10.385987 11.160161 8.898929 6.893639 17 H 8.526951 9.718829 10.579313 8.533060 6.348401 18 H 8.750535 10.006306 10.881854 8.721263 6.436654 19 H 7.087694 8.438763 9.174043 6.818671 4.895075 20 H 6.213019 7.349336 8.270809 6.378118 4.048030 21 H 6.468602 7.681054 8.604740 6.571530 4.142281 22 H 4.777041 6.137235 6.881105 4.549890 2.598769 23 H 4.478073 5.768706 6.509267 4.316301 2.501811 24 H 3.936812 4.932353 5.928677 4.387830 2.073929 25 C 4.415030 5.452522 6.431388 4.789233 2.452123 26 C 5.483437 6.353997 7.393680 6.006918 3.665813 27 C 6.471747 7.249425 8.267339 7.006536 4.817069 28 C 6.568725 7.355241 8.290781 6.999549 5.058285 29 C 5.704144 6.588180 7.441816 5.985393 4.259613 30 C 4.559960 5.595694 6.465128 4.783847 2.901570 31 H 4.086416 5.207212 5.959743 4.100897 2.615810 32 H 6.133483 6.977351 7.729127 6.312232 4.913413 33 H 7.517159 8.229566 9.138920 7.955122 6.114177 34 H 7.365062 8.059656 9.100218 7.965619 5.756101 35 H 5.771652 6.586045 7.653331 6.356793 3.978924 36 H 3.414494 3.879506 4.964710 4.301490 2.753003 37 H 3.869024 3.397578 4.295072 4.953981 4.591997 38 F 4.423553 3.201107 3.281408 5.244171 6.266818 39 F 4.163301 2.797617 2.508612 4.835910 6.284901 40 F 4.756105 3.620888 3.959969 5.720509 6.327978 11 12 13 14 15 11 C 0.000000 12 C 1.536347 0.000000 13 C 2.575345 1.530301 0.000000 14 N 3.844992 2.455469 1.461043 0.000000 15 C 5.005625 3.778407 2.433491 1.458717 0.000000 16 H 5.900271 4.549490 3.372307 2.095432 1.094881 17 H 5.188435 4.124715 2.732259 2.094944 1.096684 18 H 5.221099 4.152152 2.725605 2.165048 1.106556 19 H 4.094617 2.630355 2.031825 1.019231 2.032970 20 H 2.800604 2.162311 1.099801 2.075565 2.667033 21 H 2.836871 2.176823 1.106080 2.147450 2.708942 22 H 2.150653 1.098604 2.167385 2.735778 4.091402 23 H 2.146368 1.095254 2.150513 2.646280 4.027786 24 H 1.099181 2.156782 2.795023 4.109173 5.117179 25 C 1.520719 2.556078 3.143048 4.495546 5.448707 26 C 2.537343 3.482998 3.522420 4.938328 5.574389 27 C 3.824575 4.679723 4.606733 5.923419 6.398624 28 C 4.328624 5.114083 5.254168 6.461163 7.041190 29 C 3.821002 4.535833 5.010761 6.134227 6.947311 30 C 2.536884 3.288780 4.035629 5.187483 6.193576 31 H 2.729637 3.278351 4.317639 5.295434 6.457624 32 H 4.687069 5.297861 5.855511 6.857965 7.696279 33 H 5.415198 6.163342 6.222323 7.371533 7.845013 34 H 4.689993 5.514002 5.228690 6.517142 6.793890 35 H 2.736057 3.619053 3.423361 4.849132 5.354215 36 H 2.631298 4.134527 4.893300 6.274542 7.240746 37 H 4.958895 6.430761 7.298599 8.634857 9.626494 38 F 7.194388 8.552892 9.751127 10.969010 12.164802 39 F 7.350534 8.521988 9.776002 10.843051 12.086062 40 F 7.036625 8.400575 9.426540 10.658126 11.741880 16 17 18 19 20 16 H 0.000000 17 H 1.769066 0.000000 18 H 1.784030 1.776775 0.000000 19 H 2.346634 2.935093 2.493237 0.000000 20 H 3.670556 2.500398 3.039184 2.922571 0.000000 21 H 3.699488 3.112803 2.531411 2.463102 1.765211 22 H 4.722083 4.677791 4.366079 2.477542 3.073649 23 H 4.659146 4.260539 4.646904 2.903327 2.505588 24 H 6.067972 5.063926 5.389304 4.593876 2.570170 25 C 6.402610 5.727398 5.350849 4.619654 3.484900 26 C 6.617344 5.696547 5.302552 5.227263 3.581471 27 C 7.415769 6.594765 5.913672 6.100551 4.758009 28 C 7.973838 7.419843 6.516398 6.422668 5.646336 29 C 7.802517 7.448892 6.560005 5.943284 5.588753 30 C 7.044858 6.664167 6.011350 5.040785 4.627922 31 H 7.205269 7.007349 6.398763 5.014043 5.020519 32 H 8.474448 8.290404 7.288793 6.533179 6.529683 33 H 8.752018 8.242222 7.217146 7.294763 6.615876 34 H 7.829264 6.879441 6.224210 6.784546 5.224404 35 H 6.437593 5.268263 5.156992 5.339256 3.146606 36 H 8.230025 7.172252 7.363302 6.663667 4.682909 37 H 10.599590 9.480401 9.795464 9.027397 7.012743 38 F 13.043898 12.189403 12.378519 11.145231 9.704130 39 F 12.882058 12.032473 12.486491 11.080509 9.646300 40 F 12.651441 11.573610 12.027784 11.025335 9.139434 21 22 23 24 25 21 H 0.000000 22 H 2.526581 0.000000 23 H 3.073014 1.765068 0.000000 24 H 3.154438 3.054769 2.485543 0.000000 25 C 2.823470 2.774610 3.476003 2.152151 0.000000 26 C 2.951978 3.888513 4.407697 2.636376 1.399923 27 C 3.803410 4.883848 5.677877 4.023432 2.429989 28 C 4.420598 5.022861 6.149748 4.813317 2.808372 29 C 4.337214 4.221246 5.523622 4.565478 2.426349 30 C 3.612098 3.016020 4.209020 3.410743 1.400846 31 H 4.096145 2.758953 4.037733 3.748379 2.152753 32 H 5.194846 4.803591 6.246860 5.517686 3.408143 33 H 5.317070 6.021054 7.212355 5.879871 3.894966 34 H 4.384875 5.813876 6.486024 4.703768 3.411231 35 H 3.006151 4.282374 4.401037 2.398204 2.156584 36 H 4.963978 4.742067 4.490827 2.227547 2.740362 37 H 7.421015 6.981921 6.592804 4.535589 5.072845 38 F 9.909791 8.792033 8.610042 7.134987 7.293056 39 F 10.168191 8.856840 8.302109 7.175965 7.877458 40 F 9.685128 8.897364 8.348173 6.650601 7.348720 26 27 28 29 30 26 C 0.000000 27 C 1.396248 0.000000 28 C 2.417422 1.395230 0.000000 29 C 2.784817 2.414105 1.396931 0.000000 30 C 2.412294 2.790331 2.420566 1.394497 0.000000 31 H 3.395866 3.876491 3.405383 2.155816 1.086240 32 H 3.871589 3.400141 2.156832 1.086800 2.151354 33 H 3.403309 2.156617 1.086599 2.158081 3.405223 34 H 2.153802 1.086725 2.157076 3.401497 3.877031 35 H 1.088441 2.153898 3.401590 3.873230 3.399908 36 H 2.935398 3.929331 4.599706 4.472111 3.636741 37 H 5.197486 5.880252 6.390089 6.282779 5.655928 38 F 7.790162 8.290505 8.318722 7.847669 7.325040 39 F 8.511846 9.302794 9.498821 8.930573 8.110885 40 F 7.635163 8.314706 8.697842 8.442167 7.780953 31 32 33 34 35 31 H 0.000000 32 H 2.479347 0.000000 33 H 4.303052 2.486669 0.000000 34 H 4.963164 4.301602 2.487872 0.000000 35 H 4.296059 4.959989 4.299617 2.475374 0.000000 36 H 4.061217 5.347632 5.536812 4.522710 2.891171 37 H 5.919050 6.960682 7.132812 6.301557 5.128104 38 F 7.195592 8.124333 8.920506 8.872497 8.028967 39 F 7.854554 9.308988 10.261980 9.935657 8.587423 40 F 7.822047 8.966802 9.392217 8.750590 7.573282 36 37 38 39 40 36 H 0.000000 37 H 2.458125 0.000000 38 F 5.249671 3.325613 0.000000 39 F 5.698138 3.936511 2.170670 0.000000 40 F 4.800164 2.479807 2.171647 2.181821 0.000000 Stoichiometry C17H18F3NO Framework group C1[X(C17H18F3NO)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.925395 -0.182765 0.320101 2 6 0 3.465109 -0.409316 0.063739 3 6 0 2.506120 0.146519 0.910019 4 6 0 1.144938 -0.011050 0.649707 5 6 0 0.736218 -0.738979 -0.475374 6 6 0 1.700884 -1.295770 -1.330802 7 6 0 3.051724 -1.130762 -1.063529 8 1 0 3.791285 -1.572403 -1.723604 9 1 0 1.363276 -1.861988 -2.192841 10 8 0 -0.558256 -0.979864 -0.828677 11 6 0 -1.639213 -0.568141 0.029199 12 6 0 -2.832942 -1.425629 -0.418111 13 6 0 -4.078129 -1.275029 0.458617 14 7 0 -5.115631 -2.210845 0.031436 15 6 0 -6.336111 -2.105872 0.823436 16 1 0 -7.095130 -2.781107 0.415132 17 1 0 -6.128831 -2.422187 1.852851 18 1 0 -6.766181 -1.087309 0.868567 19 1 0 -5.338408 -2.027773 -0.946156 20 1 0 -3.824762 -1.516890 1.501148 21 1 0 -4.422187 -0.223822 0.458541 22 1 0 -3.072694 -1.166144 -1.458360 23 1 0 -2.520075 -2.475223 -0.411274 24 1 0 -1.386704 -0.829259 1.066626 25 6 0 -1.898123 0.927295 -0.066829 26 6 0 -2.238835 1.665599 1.072736 27 6 0 -2.522340 3.029601 0.979837 28 6 0 -2.460053 3.672296 -0.256986 29 6 0 -2.114082 2.944370 -1.397970 30 6 0 -1.837129 1.580861 -1.304367 31 1 0 -1.555354 1.018801 -2.190148 32 1 0 -2.056670 3.440771 -2.363073 33 1 0 -2.673839 4.735050 -0.331456 34 1 0 -2.783625 3.589123 1.874061 35 1 0 -2.280839 1.171137 2.041470 36 1 0 0.421595 0.448311 1.311237 37 1 0 2.819792 0.707580 1.784320 38 9 0 5.390734 0.922203 -0.314228 39 9 0 5.681049 -1.219436 -0.111977 40 9 0 5.188688 -0.010679 1.636402 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4803117 0.1153059 0.1021034 Standard basis: 6-31G(d) (6D, 7F) There are 366 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 688 primitive gaussians, 366 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1745.6718287555 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 4.08D-04 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-13362/379055/Gau-16304.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000051 -0.000019 -0.000034 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1088.14219133 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018621 -0.000013003 -0.000005328 2 6 0.000005177 0.000022738 -0.000003466 3 6 -0.000003360 -0.000011946 -0.000016087 4 6 -0.000005836 -0.000004024 0.000024807 5 6 0.000014000 0.000020465 0.000015868 6 6 -0.000013098 -0.000019473 -0.000024989 7 6 -0.000004895 -0.000009068 0.000019040 8 1 -0.000007867 0.000000651 -0.000005316 9 1 -0.000005480 0.000002688 0.000004752 10 8 0.000002765 0.000026071 -0.000003871 11 6 -0.000008855 -0.000026609 -0.000000987 12 6 0.000003433 -0.000002747 -0.000006259 13 6 -0.000001467 -0.000004325 -0.000008027 14 7 -0.000002958 -0.000008530 -0.000005881 15 6 0.000004839 0.000001340 0.000003807 16 1 0.000001882 -0.000005182 0.000002306 17 1 0.000005723 -0.000003071 -0.000001873 18 1 0.000001779 -0.000003796 -0.000002030 19 1 -0.000003247 -0.000001130 0.000003075 20 1 0.000004098 -0.000000767 -0.000003663 21 1 0.000001391 -0.000002594 0.000002679 22 1 -0.000001068 -0.000000049 -0.000000753 23 1 0.000004064 -0.000003009 0.000002123 24 1 0.000004522 0.000000479 0.000003768 25 6 -0.000001389 0.000001114 0.000000285 26 6 0.000000241 0.000007314 -0.000005177 27 6 0.000007835 0.000002282 -0.000000191 28 6 0.000000451 0.000001554 0.000003373 29 6 -0.000002442 0.000003650 -0.000000774 30 6 0.000007853 -0.000001776 0.000001205 31 1 -0.000003083 0.000001159 0.000000693 32 1 -0.000000605 0.000003265 0.000003032 33 1 0.000003137 0.000005988 -0.000000022 34 1 0.000005546 0.000003739 0.000000519 35 1 0.000005781 -0.000002453 0.000003550 36 1 -0.000001181 0.000003033 0.000000041 37 1 -0.000000407 0.000004177 -0.000003182 38 9 -0.000008595 0.000015952 0.000002627 39 9 0.000006465 -0.000009019 0.000000280 40 9 0.000003471 0.000004914 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026609 RMS 0.000008075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000024495 RMS 0.000004600 Search for a local minimum. Step number 22 out of a maximum of 216 All quantities 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 11 13 14 15 16 17 18 19 20 21 22 DE= -2.11D-07 DEPred=-6.46D-08 R= 3.27D+00 Trust test= 3.27D+00 RLast= 4.57D-03 DXMaxT set to 5.10D-01 ITU= 0 0 1 1 1 1 1 1 1 0 -1 -1 0 -1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00103 0.00224 0.00310 0.00403 0.00594 Eigenvalues --- 0.00967 0.01033 0.01864 0.01892 0.02299 Eigenvalues --- 0.02663 0.02773 0.02783 0.02811 0.02820 Eigenvalues --- 0.02824 0.02832 0.02835 0.02845 0.02847 Eigenvalues --- 0.02850 0.02852 0.02853 0.02857 0.02940 Eigenvalues --- 0.02974 0.03022 0.03358 0.04553 0.04827 Eigenvalues --- 0.05022 0.05522 0.06281 0.07089 0.07705 Eigenvalues --- 0.08292 0.08578 0.09187 0.11048 0.11163 Eigenvalues --- 0.12298 0.12655 0.13258 0.15365 0.15779 Eigenvalues --- 0.15924 0.15997 0.15999 0.16000 0.16001 Eigenvalues --- 0.16003 0.16017 0.16060 0.16085 0.16193 Eigenvalues --- 0.19523 0.21599 0.21940 0.22004 0.22067 Eigenvalues --- 0.22301 0.22944 0.23234 0.23585 0.23670 Eigenvalues --- 0.23719 0.24200 0.24885 0.25079 0.25465 Eigenvalues --- 0.25632 0.28134 0.28795 0.30314 0.31247 Eigenvalues --- 0.31892 0.31955 0.32019 0.32051 0.32126 Eigenvalues --- 0.32215 0.32229 0.32458 0.32662 0.32988 Eigenvalues --- 0.33060 0.33184 0.33208 0.33259 0.33298 Eigenvalues --- 0.33320 0.33426 0.34926 0.36009 0.38254 Eigenvalues --- 0.38809 0.43812 0.44338 0.47236 0.48572 Eigenvalues --- 0.48949 0.49828 0.50392 0.50413 0.50509 Eigenvalues --- 0.52373 0.54530 0.55990 0.56137 0.56563 Eigenvalues --- 0.56708 0.56867 0.56967 0.62484 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-7.86651125D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.23683 -0.19588 -0.10401 0.07600 -0.01294 Iteration 1 RMS(Cart)= 0.00027218 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83426 0.00000 0.00001 0.00000 0.00001 2.83427 R2 2.56326 0.00001 0.00000 0.00001 0.00000 2.56326 R3 2.55804 0.00001 0.00000 0.00002 0.00002 2.55806 R4 2.55748 0.00001 0.00002 0.00000 0.00002 2.55750 R5 2.63534 0.00000 -0.00001 -0.00002 -0.00002 2.63532 R6 2.64704 0.00001 0.00002 0.00002 0.00004 2.64708 R7 2.63575 0.00002 0.00002 0.00002 0.00004 2.63579 R8 2.05066 0.00000 0.00001 0.00001 0.00001 2.05068 R9 2.64747 -0.00001 0.00000 -0.00002 -0.00003 2.64744 R10 2.04567 0.00000 0.00000 0.00001 0.00001 2.04568 R11 2.65394 0.00002 0.00002 0.00004 0.00006 2.65400 R12 2.57621 -0.00001 -0.00001 -0.00003 -0.00004 2.57617 R13 2.62082 -0.00001 -0.00001 -0.00002 -0.00003 2.62079 R14 2.05076 0.00000 0.00000 0.00000 0.00001 2.05077 R15 2.05076 0.00000 0.00000 0.00001 0.00001 2.05077 R16 2.72142 -0.00002 -0.00003 -0.00004 -0.00007 2.72135 R17 2.90327 -0.00001 0.00002 -0.00004 -0.00002 2.90326 R18 2.07715 0.00000 0.00000 0.00001 0.00000 2.07716 R19 2.87374 0.00001 0.00000 0.00003 0.00003 2.87377 R20 2.89185 -0.00001 0.00000 -0.00001 -0.00002 2.89183 R21 2.07606 0.00000 0.00000 0.00000 0.00000 2.07606 R22 2.06973 0.00000 0.00000 0.00001 0.00001 2.06974 R23 2.76097 0.00000 0.00000 0.00001 0.00001 2.76098 R24 2.07832 0.00000 0.00000 0.00001 0.00001 2.07833 R25 2.09019 0.00000 0.00000 0.00000 0.00000 2.09018 R26 2.75657 0.00001 0.00000 0.00002 0.00002 2.75660 R27 1.92607 0.00000 0.00000 0.00001 0.00001 1.92608 R28 2.06903 0.00000 0.00000 0.00001 0.00001 2.06903 R29 2.07243 0.00000 0.00000 0.00001 0.00001 2.07244 R30 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 R31 2.64547 0.00001 0.00001 0.00001 0.00002 2.64549 R32 2.64721 0.00000 0.00000 0.00000 0.00000 2.64721 R33 2.63853 0.00000 0.00000 0.00000 0.00000 2.63853 R34 2.05686 0.00000 0.00001 0.00000 0.00001 2.05686 R35 2.63660 0.00001 0.00001 0.00000 0.00001 2.63661 R36 2.05361 0.00000 0.00000 0.00001 0.00001 2.05362 R37 2.63982 0.00000 0.00000 0.00000 0.00000 2.63982 R38 2.05337 0.00000 0.00000 0.00000 0.00001 2.05338 R39 2.63522 0.00001 0.00001 0.00001 0.00001 2.63523 R40 2.05375 0.00000 0.00000 0.00000 0.00001 2.05376 R41 2.05270 0.00000 0.00001 0.00000 0.00001 2.05270 A1 1.95750 -0.00001 0.00000 -0.00001 -0.00001 1.95749 A2 1.95333 0.00000 -0.00001 0.00002 0.00002 1.95335 A3 1.95506 -0.00001 0.00000 -0.00004 -0.00004 1.95501 A4 1.85780 0.00002 0.00001 0.00006 0.00008 1.85788 A5 1.85930 0.00000 0.00001 -0.00003 -0.00002 1.85928 A6 1.87468 0.00000 -0.00001 0.00000 -0.00001 1.87467 A7 2.10088 0.00000 -0.00001 0.00002 0.00000 2.10088 A8 2.09750 0.00000 0.00000 -0.00002 -0.00002 2.09749 A9 2.08369 0.00000 0.00001 0.00000 0.00001 2.08371 A10 2.10926 0.00000 0.00000 0.00000 0.00000 2.10926 A11 2.09004 0.00000 0.00000 0.00000 0.00000 2.09004 A12 2.08388 0.00000 0.00000 -0.00001 0.00000 2.08388 A13 2.08666 0.00000 -0.00001 -0.00001 -0.00001 2.08665 A14 2.08302 0.00000 0.00002 -0.00001 0.00001 2.08303 A15 2.11332 0.00000 -0.00001 0.00001 0.00001 2.11332 A16 2.08835 0.00000 0.00001 0.00000 0.00001 2.08836 A17 2.18578 0.00000 -0.00002 0.00001 -0.00001 2.18578 A18 2.00900 0.00000 0.00001 -0.00001 -0.00001 2.00900 A19 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A20 2.06804 0.00000 -0.00003 -0.00002 -0.00005 2.06799 A21 2.11551 0.00000 0.00003 0.00002 0.00005 2.11556 A22 2.09881 0.00000 0.00000 -0.00001 -0.00001 2.09880 A23 2.09206 0.00000 -0.00002 -0.00001 -0.00003 2.09203 A24 2.09225 0.00000 0.00002 0.00002 0.00004 2.09229 A25 2.10346 0.00001 0.00003 0.00002 0.00005 2.10351 A26 1.82369 0.00000 0.00004 -0.00004 0.00000 1.82369 A27 1.89851 0.00001 0.00002 0.00004 0.00006 1.89857 A28 1.95123 -0.00001 -0.00004 0.00000 -0.00003 1.95119 A29 1.89727 -0.00001 0.00002 -0.00007 -0.00005 1.89721 A30 1.98033 0.00001 -0.00002 0.00007 0.00005 1.98038 A31 1.90956 0.00000 -0.00002 0.00001 -0.00002 1.90954 A32 1.99380 0.00000 -0.00001 -0.00001 -0.00003 1.99377 A33 1.88959 0.00000 -0.00002 0.00001 -0.00002 1.88958 A34 1.88714 0.00000 0.00003 0.00000 0.00003 1.88718 A35 1.91948 0.00000 0.00001 0.00001 0.00002 1.91950 A36 1.89987 0.00000 -0.00002 -0.00001 -0.00003 1.89985 A37 1.86983 0.00000 0.00002 0.00000 0.00002 1.86985 A38 1.92545 0.00000 0.00000 -0.00001 -0.00001 1.92544 A39 1.91132 0.00000 0.00000 0.00000 0.00000 1.91132 A40 1.92474 0.00000 0.00000 0.00001 0.00001 1.92475 A41 1.87537 0.00000 0.00000 0.00002 0.00002 1.87540 A42 1.96907 0.00000 -0.00001 -0.00002 -0.00002 1.96905 A43 1.85535 0.00000 0.00000 0.00000 0.00000 1.85535 A44 1.97066 0.00000 -0.00001 0.00000 -0.00001 1.97065 A45 1.89716 0.00000 -0.00001 0.00001 0.00000 1.89715 A46 1.90177 0.00000 -0.00001 -0.00001 -0.00002 1.90175 A47 1.91046 0.00000 -0.00001 0.00001 0.00000 1.91046 A48 1.90789 0.00000 0.00000 0.00001 0.00001 1.90790 A49 1.99716 0.00000 0.00000 -0.00002 -0.00003 1.99714 A50 1.87884 0.00000 0.00000 0.00000 0.00001 1.87885 A51 1.88962 0.00000 0.00000 0.00000 0.00001 1.88963 A52 1.87619 0.00000 0.00000 0.00000 0.00000 1.87619 A53 2.10442 0.00001 0.00001 0.00002 0.00003 2.10445 A54 2.10269 0.00000 -0.00001 -0.00001 -0.00002 2.10267 A55 2.07563 0.00000 0.00000 -0.00001 -0.00001 2.07562 A56 2.10652 0.00000 0.00000 0.00001 0.00001 2.10653 A57 2.08783 0.00000 -0.00001 -0.00001 -0.00002 2.08781 A58 2.08883 0.00000 0.00001 0.00000 0.00001 2.08884 A59 2.09430 0.00000 0.00000 0.00000 0.00000 2.09429 A60 2.09099 0.00000 0.00000 0.00001 0.00001 2.09100 A61 2.09787 0.00000 0.00000 0.00000 0.00000 2.09786 A62 2.08871 0.00000 0.00000 0.00000 0.00000 2.08871 A63 2.09728 0.00000 0.00000 0.00000 -0.00001 2.09728 A64 2.09717 0.00000 0.00000 0.00001 0.00001 2.09718 A65 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A66 2.09485 0.00000 0.00001 0.00000 0.00001 2.09485 A67 2.08946 0.00000 0.00000 0.00000 0.00000 2.08946 A68 2.10231 0.00000 0.00000 0.00000 0.00001 2.10231 A69 2.08320 0.00000 0.00002 0.00000 0.00002 2.08322 A70 2.09754 0.00000 -0.00002 -0.00001 -0.00003 2.09751 D1 -1.57622 0.00001 0.00009 0.00006 0.00016 -1.57607 D2 1.51441 0.00001 0.00011 0.00006 0.00016 1.51457 D3 2.62028 -0.00001 0.00008 -0.00003 0.00006 2.62033 D4 -0.57227 -0.00001 0.00010 -0.00004 0.00006 -0.57221 D5 0.51359 0.00000 0.00010 -0.00002 0.00009 0.51368 D6 -2.67896 0.00000 0.00012 -0.00002 0.00009 -2.67887 D7 3.09465 0.00000 0.00004 -0.00001 0.00003 3.09469 D8 -0.04928 0.00000 0.00005 0.00002 0.00007 -0.04921 D9 0.00362 0.00000 0.00003 0.00000 0.00003 0.00364 D10 -3.14031 0.00000 0.00004 0.00003 0.00006 -3.14025 D11 -3.09674 0.00000 -0.00003 -0.00001 -0.00004 -3.09678 D12 0.05778 0.00000 -0.00008 -0.00002 -0.00010 0.05768 D13 -0.00561 0.00000 -0.00002 -0.00002 -0.00004 -0.00564 D14 -3.13427 0.00000 -0.00007 -0.00003 -0.00009 -3.13436 D15 0.00179 0.00000 0.00000 0.00004 0.00003 0.00183 D16 -3.11928 0.00000 0.00003 0.00002 0.00006 -3.11922 D17 -3.13747 0.00000 -0.00001 0.00001 0.00000 -3.13747 D18 0.02464 0.00000 0.00003 0.00000 0.00002 0.02467 D19 -0.00522 0.00000 -0.00003 -0.00006 -0.00009 -0.00531 D20 3.12481 0.00000 0.00001 -0.00004 -0.00003 3.12478 D21 3.11549 0.00000 -0.00007 -0.00005 -0.00011 3.11537 D22 -0.03767 0.00000 -0.00002 -0.00003 -0.00005 -0.03772 D23 0.00326 0.00000 0.00004 0.00004 0.00008 0.00334 D24 3.13408 0.00000 0.00006 0.00004 0.00010 3.13418 D25 -3.12791 0.00000 0.00000 0.00003 0.00003 -3.12788 D26 0.00291 0.00000 0.00002 0.00002 0.00005 0.00296 D27 -0.08732 0.00000 -0.00014 0.00005 -0.00010 -0.08741 D28 3.04318 0.00000 -0.00010 0.00006 -0.00004 3.04314 D29 0.00219 0.00000 -0.00001 0.00000 -0.00002 0.00217 D30 3.13085 0.00000 0.00003 0.00001 0.00004 3.13089 D31 -3.12833 0.00000 -0.00004 0.00000 -0.00004 -3.12837 D32 0.00033 0.00000 0.00001 0.00001 0.00002 0.00034 D33 -2.79617 0.00001 0.00028 0.00003 0.00031 -2.79587 D34 -0.77232 0.00000 0.00033 -0.00006 0.00028 -0.77205 D35 1.33830 0.00000 0.00029 -0.00002 0.00027 1.33857 D36 3.03102 0.00000 0.00028 -0.00003 0.00026 3.03128 D37 -1.10718 0.00000 0.00027 -0.00002 0.00025 -1.10693 D38 0.91306 0.00000 0.00030 -0.00001 0.00028 0.91334 D39 1.00630 0.00000 0.00023 -0.00002 0.00021 1.00652 D40 -3.13190 0.00000 0.00022 -0.00001 0.00021 -3.13169 D41 -1.11166 0.00000 0.00024 0.00000 0.00024 -1.11142 D42 -1.12245 0.00000 0.00026 -0.00002 0.00024 -1.12221 D43 1.02253 0.00000 0.00024 -0.00001 0.00024 1.02277 D44 3.04278 0.00000 0.00027 0.00000 0.00027 3.04304 D45 -2.47745 0.00000 0.00018 -0.00003 0.00015 -2.47730 D46 0.69646 0.00000 0.00012 -0.00007 0.00005 0.69651 D47 1.74864 0.00000 0.00017 -0.00002 0.00014 1.74878 D48 -1.36064 0.00000 0.00011 -0.00006 0.00005 -1.36059 D49 -0.37325 0.00000 0.00017 0.00002 0.00019 -0.37307 D50 2.80065 0.00000 0.00011 -0.00002 0.00009 2.80074 D51 -3.05377 0.00000 -0.00002 0.00010 0.00007 -3.05369 D52 -0.99313 0.00000 -0.00002 0.00012 0.00009 -0.99304 D53 1.04268 0.00000 -0.00002 0.00012 0.00010 1.04278 D54 1.10075 0.00000 0.00000 0.00009 0.00010 1.10085 D55 -3.12180 0.00000 0.00001 0.00011 0.00012 -3.12168 D56 -1.08599 0.00000 0.00001 0.00012 0.00012 -1.08586 D57 -0.94285 0.00000 -0.00001 0.00009 0.00008 -0.94277 D58 1.11779 0.00000 -0.00001 0.00011 0.00010 1.11789 D59 -3.12958 0.00000 0.00000 0.00011 0.00011 -3.12948 D60 -3.13183 0.00000 -0.00002 -0.00007 -0.00008 -3.13191 D61 -1.01944 0.00000 -0.00005 -0.00007 -0.00012 -1.01956 D62 1.06877 0.00000 -0.00002 -0.00007 -0.00009 1.06868 D63 -3.10203 0.00000 -0.00005 -0.00008 -0.00013 -3.10216 D64 -0.97051 0.00000 -0.00002 -0.00008 -0.00009 -0.97060 D65 1.14188 0.00000 -0.00005 -0.00008 -0.00013 1.14175 D66 3.07619 0.00000 0.00000 -0.00004 -0.00004 3.07615 D67 -1.15303 0.00000 0.00000 -0.00003 -0.00003 -1.15306 D68 0.95193 0.00000 0.00000 -0.00004 -0.00004 0.95189 D69 0.96642 0.00000 0.00003 -0.00005 -0.00001 0.96641 D70 3.02038 0.00000 0.00003 -0.00003 0.00000 3.02038 D71 -1.15784 0.00000 0.00003 -0.00004 -0.00001 -1.15785 D72 -3.10262 0.00000 -0.00007 -0.00004 -0.00012 -3.10274 D73 0.04140 0.00000 -0.00011 -0.00006 -0.00018 0.04122 D74 0.00715 0.00000 -0.00002 0.00000 -0.00002 0.00713 D75 -3.13201 0.00000 -0.00006 -0.00002 -0.00008 -3.13209 D76 3.10775 0.00000 0.00008 0.00004 0.00012 3.10787 D77 -0.05164 0.00000 0.00006 0.00003 0.00009 -0.05155 D78 -0.00205 0.00000 0.00002 0.00000 0.00002 -0.00203 D79 3.12174 0.00000 0.00001 -0.00001 -0.00001 3.12173 D80 -0.00648 0.00000 0.00000 0.00001 0.00000 -0.00648 D81 -3.13981 0.00000 -0.00001 0.00001 0.00000 -3.13981 D82 3.13268 0.00000 0.00004 0.00002 0.00006 3.13274 D83 -0.00065 0.00000 0.00003 0.00003 0.00006 -0.00059 D84 0.00063 0.00000 0.00002 0.00000 0.00002 0.00064 D85 -3.13465 0.00000 0.00002 0.00001 0.00003 -3.13462 D86 3.13392 0.00000 0.00003 -0.00001 0.00002 3.13395 D87 -0.00135 0.00000 0.00003 0.00001 0.00004 -0.00131 D88 0.00444 0.00000 -0.00002 0.00000 -0.00002 0.00442 D89 -3.13370 0.00000 -0.00002 -0.00001 -0.00003 -3.13373 D90 3.13972 0.00000 -0.00002 -0.00002 -0.00003 3.13968 D91 0.00157 0.00000 -0.00002 -0.00002 -0.00004 0.00153 D92 -0.00372 0.00000 0.00000 0.00000 0.00000 -0.00372 D93 -3.12737 0.00000 0.00001 0.00002 0.00003 -3.12734 D94 3.13443 0.00000 0.00000 0.00001 0.00001 3.13444 D95 0.01079 0.00000 0.00001 0.00002 0.00003 0.01082 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001125 0.001800 YES RMS Displacement 0.000272 0.001200 YES Predicted change in Energy=-1.071962D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4998 -DE/DX = 0.0 ! ! R2 R(1,38) 1.3564 -DE/DX = 0.0 ! ! R3 R(1,39) 1.3537 -DE/DX = 0.0 ! ! R4 R(1,40) 1.3534 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3946 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4008 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3948 -DE/DX = 0.0 ! ! R8 R(3,37) 1.0852 -DE/DX = 0.0 ! ! R9 R(4,5) 1.401 -DE/DX = 0.0 ! ! R10 R(4,36) 1.0825 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4044 -DE/DX = 0.0 ! ! R12 R(5,10) 1.3633 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3869 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0852 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0852 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4401 -DE/DX = 0.0 ! ! R17 R(11,12) 1.5363 -DE/DX = 0.0 ! ! R18 R(11,24) 1.0992 -DE/DX = 0.0 ! ! R19 R(11,25) 1.5207 -DE/DX = 0.0 ! ! R20 R(12,13) 1.5303 -DE/DX = 0.0 ! ! R21 R(12,22) 1.0986 -DE/DX = 0.0 ! ! R22 R(12,23) 1.0953 -DE/DX = 0.0 ! ! R23 R(13,14) 1.461 -DE/DX = 0.0 ! ! R24 R(13,20) 1.0998 -DE/DX = 0.0 ! ! R25 R(13,21) 1.1061 -DE/DX = 0.0 ! ! R26 R(14,15) 1.4587 -DE/DX = 0.0 ! ! R27 R(14,19) 1.0192 -DE/DX = 0.0 ! ! R28 R(15,16) 1.0949 -DE/DX = 0.0 ! ! R29 R(15,17) 1.0967 -DE/DX = 0.0 ! ! R30 R(15,18) 1.1066 -DE/DX = 0.0 ! ! R31 R(25,26) 1.3999 -DE/DX = 0.0 ! ! R32 R(25,30) 1.4008 -DE/DX = 0.0 ! ! R33 R(26,27) 1.3962 -DE/DX = 0.0 ! ! R34 R(26,35) 1.0884 -DE/DX = 0.0 ! ! R35 R(27,28) 1.3952 -DE/DX = 0.0 ! ! R36 R(27,34) 1.0867 -DE/DX = 0.0 ! ! R37 R(28,29) 1.3969 -DE/DX = 0.0 ! ! R38 R(28,33) 1.0866 -DE/DX = 0.0 ! ! R39 R(29,30) 1.3945 -DE/DX = 0.0 ! ! R40 R(29,32) 1.0868 -DE/DX = 0.0 ! ! R41 R(30,31) 1.0862 -DE/DX = 0.0 ! ! A1 A(2,1,38) 112.1564 -DE/DX = 0.0 ! ! A2 A(2,1,39) 111.9177 -DE/DX = 0.0 ! ! A3 A(2,1,40) 112.0164 -DE/DX = 0.0 ! ! A4 A(38,1,39) 106.4443 -DE/DX = 0.0 ! ! A5 A(38,1,40) 106.5301 -DE/DX = 0.0 ! ! A6 A(39,1,40) 107.4113 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.3714 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.1781 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.3868 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.8516 -DE/DX = 0.0 ! ! A11 A(2,3,37) 119.7506 -DE/DX = 0.0 ! ! A12 A(4,3,37) 119.3977 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.557 -DE/DX = 0.0 ! ! A14 A(3,4,36) 119.3482 -DE/DX = 0.0 ! ! A15 A(5,4,36) 121.0842 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.6536 -DE/DX = 0.0 ! ! A17 A(4,5,10) 125.2361 -DE/DX = 0.0 ! ! A18 A(6,5,10) 115.1073 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.2971 -DE/DX = 0.0 ! ! A20 A(5,6,9) 118.4901 -DE/DX = 0.0 ! ! A21 A(7,6,9) 121.2098 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.2528 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.866 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.8771 -DE/DX = 0.0 ! ! A25 A(5,10,11) 120.5192 -DE/DX = 0.0 ! ! A26 A(10,11,12) 104.4897 -DE/DX = 0.0 ! ! A27 A(10,11,24) 108.7769 -DE/DX = 0.0 ! ! A28 A(10,11,25) 111.797 -DE/DX = 0.0 ! ! A29 A(12,11,24) 108.7053 -DE/DX = 0.0 ! ! A30 A(12,11,25) 113.4646 -DE/DX = 0.0 ! ! A31 A(24,11,25) 109.4095 -DE/DX = 0.0 ! ! A32 A(11,12,13) 114.2361 -DE/DX = 0.0 ! ! A33 A(11,12,22) 108.2657 -DE/DX = 0.0 ! ! A34 A(11,12,23) 108.1253 -DE/DX = 0.0 ! ! A35 A(13,12,22) 109.9782 -DE/DX = 0.0 ! ! A36 A(13,12,23) 108.8546 -DE/DX = 0.0 ! ! A37 A(22,12,23) 107.1335 -DE/DX = 0.0 ! ! A38 A(12,13,14) 110.3202 -DE/DX = 0.0 ! ! A39 A(12,13,20) 109.5108 -DE/DX = 0.0 ! ! A40 A(12,13,21) 110.2793 -DE/DX = 0.0 ! ! A41 A(14,13,20) 107.451 -DE/DX = 0.0 ! ! A42 A(14,13,21) 112.8194 -DE/DX = 0.0 ! ! A43 A(20,13,21) 106.3037 -DE/DX = 0.0 ! ! A44 A(13,14,15) 112.9108 -DE/DX = 0.0 ! ! A45 A(13,14,19) 108.6992 -DE/DX = 0.0 ! ! A46 A(15,14,19) 108.9632 -DE/DX = 0.0 ! ! A47 A(14,15,16) 109.4611 -DE/DX = 0.0 ! ! A48 A(14,15,17) 109.3141 -DE/DX = 0.0 ! ! A49 A(14,15,18) 114.429 -DE/DX = 0.0 ! ! A50 A(16,15,17) 107.6496 -DE/DX = 0.0 ! ! A51 A(16,15,18) 108.2675 -DE/DX = 0.0 ! ! A52 A(17,15,18) 107.4977 -DE/DX = 0.0 ! ! A53 A(11,25,26) 120.5743 -DE/DX = 0.0 ! ! A54 A(11,25,30) 120.4753 -DE/DX = 0.0 ! ! A55 A(26,25,30) 118.9251 -DE/DX = 0.0 ! ! A56 A(25,26,27) 120.6949 -DE/DX = 0.0 ! ! A57 A(25,26,35) 119.6237 -DE/DX = 0.0 ! ! A58 A(27,26,35) 119.6813 -DE/DX = 0.0 ! ! A59 A(26,27,28) 119.9944 -DE/DX = 0.0 ! ! A60 A(26,27,34) 119.805 -DE/DX = 0.0 ! ! A61 A(28,27,34) 120.1989 -DE/DX = 0.0 ! ! A62 A(27,28,29) 119.6744 -DE/DX = 0.0 ! ! A63 A(27,28,33) 120.1655 -DE/DX = 0.0 ! ! A64 A(29,28,33) 120.1591 -DE/DX = 0.0 ! ! A65 A(28,29,30) 120.2565 -DE/DX = 0.0 ! ! A66 A(28,29,32) 120.026 -DE/DX = 0.0 ! ! A67 A(30,29,32) 119.7173 -DE/DX = 0.0 ! ! A68 A(25,30,29) 120.4532 -DE/DX = 0.0 ! ! A69 A(25,30,31) 119.3587 -DE/DX = 0.0 ! ! A70 A(29,30,31) 120.1802 -DE/DX = 0.0 ! ! D1 D(38,1,2,3) -90.3109 -DE/DX = 0.0 ! ! D2 D(38,1,2,7) 86.7694 -DE/DX = 0.0 ! ! D3 D(39,1,2,3) 150.1309 -DE/DX = 0.0 ! ! D4 D(39,1,2,7) -32.7887 -DE/DX = 0.0 ! ! D5 D(40,1,2,3) 29.4265 -DE/DX = 0.0 ! ! D6 D(40,1,2,7) -153.4931 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 177.3105 -DE/DX = 0.0 ! ! D8 D(1,2,3,37) -2.8233 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.2072 -DE/DX = 0.0 ! ! D10 D(7,2,3,37) -179.9267 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) -177.4302 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 3.3106 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) -0.3212 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) -179.5804 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.1027 -DE/DX = 0.0 ! ! D16 D(2,3,4,36) -178.7215 -DE/DX = 0.0 ! ! D17 D(37,3,4,5) -179.7639 -DE/DX = 0.0 ! ! D18 D(37,3,4,36) 1.4118 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -0.2991 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) 179.0384 -DE/DX = 0.0 ! ! D21 D(36,4,5,6) 178.5042 -DE/DX = 0.0 ! ! D22 D(36,4,5,10) -2.1583 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.1866 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) 179.5693 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) -179.2159 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) 0.1669 -DE/DX = 0.0 ! ! D27 D(4,5,10,11) -5.0029 -DE/DX = 0.0 ! ! D28 D(6,5,10,11) 174.3613 -DE/DX = 0.0 ! ! D29 D(5,6,7,2) 0.1253 -DE/DX = 0.0 ! ! D30 D(5,6,7,8) 179.3844 -DE/DX = 0.0 ! ! D31 D(9,6,7,2) -179.2404 -DE/DX = 0.0 ! ! D32 D(9,6,7,8) 0.0187 -DE/DX = 0.0 ! ! D33 D(5,10,11,12) -160.209 -DE/DX = 0.0 ! ! D34 D(5,10,11,24) -44.2508 -DE/DX = 0.0 ! ! D35 D(5,10,11,25) 76.6789 -DE/DX = 0.0 ! ! D36 D(10,11,12,13) 173.6648 -DE/DX = 0.0 ! ! D37 D(10,11,12,22) -63.4369 -DE/DX = 0.0 ! ! D38 D(10,11,12,23) 52.3145 -DE/DX = 0.0 ! ! D39 D(24,11,12,13) 57.6568 -DE/DX = 0.0 ! ! D40 D(24,11,12,22) -179.4449 -DE/DX = 0.0 ! ! D41 D(24,11,12,23) -63.6935 -DE/DX = 0.0 ! ! D42 D(25,11,12,13) -64.3115 -DE/DX = 0.0 ! ! D43 D(25,11,12,22) 58.5868 -DE/DX = 0.0 ! ! D44 D(25,11,12,23) 174.3382 -DE/DX = 0.0 ! ! D45 D(10,11,25,26) -141.9475 -DE/DX = 0.0 ! ! D46 D(10,11,25,30) 39.904 -DE/DX = 0.0 ! ! D47 D(12,11,25,26) 100.1896 -DE/DX = 0.0 ! ! D48 D(12,11,25,30) -77.9589 -DE/DX = 0.0 ! ! D49 D(24,11,25,26) -21.3859 -DE/DX = 0.0 ! ! D50 D(24,11,25,30) 160.4656 -DE/DX = 0.0 ! ! D51 D(11,12,13,14) -174.968 -DE/DX = 0.0 ! ! D52 D(11,12,13,20) -56.9021 -DE/DX = 0.0 ! ! D53 D(11,12,13,21) 59.7413 -DE/DX = 0.0 ! ! D54 D(22,12,13,14) 63.0682 -DE/DX = 0.0 ! ! D55 D(22,12,13,20) -178.8659 -DE/DX = 0.0 ! ! D56 D(22,12,13,21) -62.2225 -DE/DX = 0.0 ! ! D57 D(23,12,13,14) -54.0212 -DE/DX = 0.0 ! ! D58 D(23,12,13,20) 64.0446 -DE/DX = 0.0 ! ! D59 D(23,12,13,21) -179.3119 -DE/DX = 0.0 ! ! D60 D(12,13,14,15) -179.4404 -DE/DX = 0.0 ! ! D61 D(12,13,14,19) -58.4095 -DE/DX = 0.0 ! ! D62 D(20,13,14,15) 61.236 -DE/DX = 0.0 ! ! D63 D(20,13,14,19) -177.7331 -DE/DX = 0.0 ! ! D64 D(21,13,14,15) -55.606 -DE/DX = 0.0 ! ! D65 D(21,13,14,19) 65.4249 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) 176.2528 -DE/DX = 0.0 ! ! D67 D(13,14,15,17) -66.0639 -DE/DX = 0.0 ! ! D68 D(13,14,15,18) 54.5413 -DE/DX = 0.0 ! ! D69 D(19,14,15,16) 55.3719 -DE/DX = 0.0 ! ! D70 D(19,14,15,17) 173.0552 -DE/DX = 0.0 ! ! D71 D(19,14,15,18) -66.3395 -DE/DX = 0.0 ! ! D72 D(11,25,26,27) -177.7671 -DE/DX = 0.0 ! ! D73 D(11,25,26,35) 2.372 -DE/DX = 0.0 ! ! D74 D(30,25,26,27) 0.4098 -DE/DX = 0.0 ! ! D75 D(30,25,26,35) -179.4511 -DE/DX = 0.0 ! ! D76 D(11,25,30,29) 178.0612 -DE/DX = 0.0 ! ! D77 D(11,25,30,31) -2.9588 -DE/DX = 0.0 ! ! D78 D(26,25,30,29) -0.1175 -DE/DX = 0.0 ! ! D79 D(26,25,30,31) 178.8625 -DE/DX = 0.0 ! ! D80 D(25,26,27,28) -0.3714 -DE/DX = 0.0 ! ! D81 D(25,26,27,34) -179.8979 -DE/DX = 0.0 ! ! D82 D(35,26,27,28) 179.4894 -DE/DX = 0.0 ! ! D83 D(35,26,27,34) -0.0371 -DE/DX = 0.0 ! ! D84 D(26,27,28,29) 0.0359 -DE/DX = 0.0 ! ! D85 D(26,27,28,33) -179.6022 -DE/DX = 0.0 ! ! D86 D(34,27,28,29) 179.5606 -DE/DX = 0.0 ! ! D87 D(34,27,28,33) -0.0775 -DE/DX = 0.0 ! ! D88 D(27,28,29,30) 0.2544 -DE/DX = 0.0 ! ! D89 D(27,28,29,32) -179.548 -DE/DX = 0.0 ! ! D90 D(33,28,29,30) 179.8925 -DE/DX = 0.0 ! ! D91 D(33,28,29,32) 0.0901 -DE/DX = 0.0 ! ! D92 D(28,29,30,25) -0.2132 -DE/DX = 0.0 ! ! D93 D(28,29,30,31) -179.1849 -DE/DX = 0.0 ! ! D94 D(32,29,30,25) 179.5898 -DE/DX = 0.0 ! ! D95 D(32,29,30,31) 0.6181 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.157332 -0.584972 -0.066288 2 6 0 -0.102672 -0.420943 1.423541 3 6 0 0.349720 0.772580 1.985364 4 6 0 0.352395 0.956485 3.367962 5 6 0 -0.103351 -0.072117 4.202838 6 6 0 -0.563127 -1.273035 3.638255 7 6 0 -0.563513 -1.444066 2.261962 8 1 0 -0.910926 -2.378610 1.833446 9 1 0 -0.905216 -2.059846 4.302783 10 8 0 -0.134053 -0.024241 5.564923 11 6 0 0.421974 1.101748 6.269847 12 6 0 0.661911 0.582280 7.695660 13 6 0 1.398836 1.566243 8.607021 14 7 0 1.686225 0.944690 9.897652 15 6 0 2.378510 1.840318 10.817677 16 1 0 2.505609 1.342834 11.784693 17 1 0 3.377755 2.062787 10.424317 18 1 0 1.865862 2.805867 10.989067 19 1 0 0.807365 0.649557 10.321129 20 1 0 2.361573 1.839133 8.150698 21 1 0 0.822889 2.505740 8.702111 22 1 0 -0.310379 0.320010 8.134748 23 1 0 1.245230 -0.342229 7.627814 24 1 0 1.391765 1.357091 5.819843 25 6 0 -0.496019 2.312803 6.213087 26 6 0 0.033169 3.601726 6.077357 27 6 0 -0.804174 4.719013 6.071518 28 6 0 -2.184514 4.556811 6.194060 29 6 0 -2.721322 3.273596 6.322952 30 6 0 -1.883100 2.159205 6.334667 31 1 0 -2.302793 1.161102 6.421658 32 1 0 -3.796265 3.140142 6.411394 33 1 0 -2.839262 5.423927 6.183366 34 1 0 -0.378015 5.712851 5.963607 35 1 0 1.108548 3.733579 5.973053 36 1 0 0.689292 1.900444 3.776986 37 1 0 0.706899 1.569564 1.341297 38 9 0 -1.352086 -0.199428 -0.579889 39 9 0 0.022378 -1.873644 -0.439677 40 9 0 0.787653 0.153794 -0.693037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499827 0.000000 3 C 2.511837 1.394561 0.000000 4 C 3.798682 2.425937 1.394778 0.000000 5 C 4.300159 2.801102 2.415776 1.400979 0.000000 6 C 3.789688 2.417238 2.783860 2.425283 1.404405 7 C 2.514712 1.400752 2.413301 2.797279 2.420948 8 H 2.719196 2.157256 3.397397 3.882470 3.403837 9 H 4.671548 3.408829 3.868841 3.399077 2.145704 10 O 5.659107 4.160457 3.698946 2.454606 1.363272 11 C 6.582341 5.106909 4.297716 2.906351 2.434430 12 C 7.891861 6.397697 5.721989 4.354859 3.635061 13 C 9.070594 7.603015 6.751066 5.377228 4.933317 14 N 10.247861 8.767877 8.026217 6.664539 6.055360 15 C 11.435612 9.975939 9.125010 7.770750 7.319367 16 H 12.298514 10.829013 10.049871 8.696376 8.142069 17 H 11.382454 9.964751 9.058121 7.756858 7.441956 18 H 11.739334 10.285267 9.354123 7.986992 7.629777 19 H 10.504909 9.007841 8.349224 6.974792 6.227656 20 H 8.929727 7.512330 6.572399 5.262169 5.031334 21 H 9.348698 7.899349 6.952872 5.574468 5.267516 22 H 8.252236 6.755180 6.201248 4.854545 3.956835 23 H 7.824661 6.349492 5.820824 4.542043 3.690813 24 H 6.388885 4.972145 4.016310 2.693046 2.625397 25 C 6.924042 5.528819 4.578340 3.264068 3.143744 26 C 7.437009 6.152912 4.984845 3.800003 4.126691 27 C 8.137771 6.965267 5.796762 4.775299 5.190187 28 C 8.351010 7.202080 6.201280 5.233076 5.451897 29 C 7.892083 6.671670 5.873759 4.852701 4.747889 30 C 7.175027 5.826341 5.081796 3.904524 3.562443 31 H 7.053029 5.685470 5.183385 4.051783 3.358800 32 H 8.311358 7.155602 6.510321 5.589474 5.369725 33 H 9.075119 8.019187 7.030495 6.170187 6.450906 34 H 8.721864 7.636194 6.384536 5.467531 6.053231 35 H 7.531665 6.278947 5.024441 3.882077 4.368716 36 H 4.654549 3.399228 2.144131 1.082524 2.168093 37 H 2.714814 2.150416 1.085165 2.146838 3.397063 38 F 1.356417 2.371462 3.228229 4.452743 4.944696 39 F 1.353659 2.365916 3.604231 4.755698 4.981391 40 F 1.353361 2.367045 2.783615 4.162389 4.981417 6 7 8 9 10 6 C 0.000000 7 C 1.386879 0.000000 8 H 2.144900 1.085216 0.000000 9 H 1.085216 2.158911 2.489833 0.000000 10 O 2.335731 3.620758 4.480012 2.516222 0.000000 11 C 3.679034 4.849277 5.794063 3.953030 1.440116 12 C 4.626602 5.927294 6.753239 4.576934 2.354032 13 C 6.049747 7.291951 8.171792 6.081418 3.759488 14 N 7.011272 8.310910 9.100600 6.858962 4.798414 15 C 8.360041 9.625120 10.456393 8.272725 6.113999 16 H 9.089795 10.385987 11.160161 8.898929 6.893639 17 H 8.526951 9.718829 10.579313 8.533060 6.348401 18 H 8.750535 10.006306 10.881854 8.721263 6.436654 19 H 7.087694 8.438763 9.174043 6.818671 4.895075 20 H 6.213019 7.349336 8.270809 6.378118 4.048030 21 H 6.468602 7.681054 8.604740 6.571530 4.142281 22 H 4.777041 6.137235 6.881105 4.549890 2.598769 23 H 4.478073 5.768706 6.509267 4.316301 2.501811 24 H 3.936812 4.932353 5.928677 4.387830 2.073929 25 C 4.415030 5.452522 6.431388 4.789233 2.452123 26 C 5.483437 6.353997 7.393680 6.006918 3.665813 27 C 6.471747 7.249425 8.267339 7.006536 4.817069 28 C 6.568725 7.355241 8.290781 6.999549 5.058285 29 C 5.704144 6.588180 7.441816 5.985393 4.259613 30 C 4.559960 5.595694 6.465128 4.783847 2.901570 31 H 4.086416 5.207212 5.959743 4.100897 2.615810 32 H 6.133483 6.977351 7.729127 6.312232 4.913413 33 H 7.517159 8.229566 9.138920 7.955122 6.114177 34 H 7.365062 8.059656 9.100218 7.965619 5.756101 35 H 5.771652 6.586045 7.653331 6.356793 3.978924 36 H 3.414494 3.879506 4.964710 4.301490 2.753003 37 H 3.869024 3.397578 4.295072 4.953981 4.591997 38 F 4.423553 3.201107 3.281408 5.244171 6.266818 39 F 4.163301 2.797617 2.508612 4.835910 6.284901 40 F 4.756105 3.620888 3.959969 5.720509 6.327978 11 12 13 14 15 11 C 0.000000 12 C 1.536347 0.000000 13 C 2.575345 1.530301 0.000000 14 N 3.844992 2.455469 1.461043 0.000000 15 C 5.005625 3.778407 2.433491 1.458717 0.000000 16 H 5.900271 4.549490 3.372307 2.095432 1.094881 17 H 5.188435 4.124715 2.732259 2.094944 1.096684 18 H 5.221099 4.152152 2.725605 2.165048 1.106556 19 H 4.094617 2.630355 2.031825 1.019231 2.032970 20 H 2.800604 2.162311 1.099801 2.075565 2.667033 21 H 2.836871 2.176823 1.106080 2.147450 2.708942 22 H 2.150653 1.098604 2.167385 2.735778 4.091402 23 H 2.146368 1.095254 2.150513 2.646280 4.027786 24 H 1.099181 2.156782 2.795023 4.109173 5.117179 25 C 1.520719 2.556078 3.143048 4.495546 5.448707 26 C 2.537343 3.482998 3.522420 4.938328 5.574389 27 C 3.824575 4.679723 4.606733 5.923419 6.398624 28 C 4.328624 5.114083 5.254168 6.461163 7.041190 29 C 3.821002 4.535833 5.010761 6.134227 6.947311 30 C 2.536884 3.288780 4.035629 5.187483 6.193576 31 H 2.729637 3.278351 4.317639 5.295434 6.457624 32 H 4.687069 5.297861 5.855511 6.857965 7.696279 33 H 5.415198 6.163342 6.222323 7.371533 7.845013 34 H 4.689993 5.514002 5.228690 6.517142 6.793890 35 H 2.736057 3.619053 3.423361 4.849132 5.354215 36 H 2.631298 4.134527 4.893300 6.274542 7.240746 37 H 4.958895 6.430761 7.298599 8.634857 9.626494 38 F 7.194388 8.552892 9.751127 10.969010 12.164802 39 F 7.350534 8.521988 9.776002 10.843051 12.086062 40 F 7.036625 8.400575 9.426540 10.658126 11.741880 16 17 18 19 20 16 H 0.000000 17 H 1.769066 0.000000 18 H 1.784030 1.776775 0.000000 19 H 2.346634 2.935093 2.493237 0.000000 20 H 3.670556 2.500398 3.039184 2.922571 0.000000 21 H 3.699488 3.112803 2.531411 2.463102 1.765211 22 H 4.722083 4.677791 4.366079 2.477542 3.073649 23 H 4.659146 4.260539 4.646904 2.903327 2.505588 24 H 6.067972 5.063926 5.389304 4.593876 2.570170 25 C 6.402610 5.727398 5.350849 4.619654 3.484900 26 C 6.617344 5.696547 5.302552 5.227263 3.581471 27 C 7.415769 6.594765 5.913672 6.100551 4.758009 28 C 7.973838 7.419843 6.516398 6.422668 5.646336 29 C 7.802517 7.448892 6.560005 5.943284 5.588753 30 C 7.044858 6.664167 6.011350 5.040785 4.627922 31 H 7.205269 7.007349 6.398763 5.014043 5.020519 32 H 8.474448 8.290404 7.288793 6.533179 6.529683 33 H 8.752018 8.242222 7.217146 7.294763 6.615876 34 H 7.829264 6.879441 6.224210 6.784546 5.224404 35 H 6.437593 5.268263 5.156992 5.339256 3.146606 36 H 8.230025 7.172252 7.363302 6.663667 4.682909 37 H 10.599590 9.480401 9.795464 9.027397 7.012743 38 F 13.043898 12.189403 12.378519 11.145231 9.704130 39 F 12.882058 12.032473 12.486491 11.080509 9.646300 40 F 12.651441 11.573610 12.027784 11.025335 9.139434 21 22 23 24 25 21 H 0.000000 22 H 2.526581 0.000000 23 H 3.073014 1.765068 0.000000 24 H 3.154438 3.054769 2.485543 0.000000 25 C 2.823470 2.774610 3.476003 2.152151 0.000000 26 C 2.951978 3.888513 4.407697 2.636376 1.399923 27 C 3.803410 4.883848 5.677877 4.023432 2.429989 28 C 4.420598 5.022861 6.149748 4.813317 2.808372 29 C 4.337214 4.221246 5.523622 4.565478 2.426349 30 C 3.612098 3.016020 4.209020 3.410743 1.400846 31 H 4.096145 2.758953 4.037733 3.748379 2.152753 32 H 5.194846 4.803591 6.246860 5.517686 3.408143 33 H 5.317070 6.021054 7.212355 5.879871 3.894966 34 H 4.384875 5.813876 6.486024 4.703768 3.411231 35 H 3.006151 4.282374 4.401037 2.398204 2.156584 36 H 4.963978 4.742067 4.490827 2.227547 2.740362 37 H 7.421015 6.981921 6.592804 4.535589 5.072845 38 F 9.909791 8.792033 8.610042 7.134987 7.293056 39 F 10.168191 8.856840 8.302109 7.175965 7.877458 40 F 9.685128 8.897364 8.348173 6.650601 7.348720 26 27 28 29 30 26 C 0.000000 27 C 1.396248 0.000000 28 C 2.417422 1.395230 0.000000 29 C 2.784817 2.414105 1.396931 0.000000 30 C 2.412294 2.790331 2.420566 1.394497 0.000000 31 H 3.395866 3.876491 3.405383 2.155816 1.086240 32 H 3.871589 3.400141 2.156832 1.086800 2.151354 33 H 3.403309 2.156617 1.086599 2.158081 3.405223 34 H 2.153802 1.086725 2.157076 3.401497 3.877031 35 H 1.088441 2.153898 3.401590 3.873230 3.399908 36 H 2.935398 3.929331 4.599706 4.472111 3.636741 37 H 5.197486 5.880252 6.390089 6.282779 5.655928 38 F 7.790162 8.290505 8.318722 7.847669 7.325040 39 F 8.511846 9.302794 9.498821 8.930573 8.110885 40 F 7.635163 8.314706 8.697842 8.442167 7.780953 31 32 33 34 35 31 H 0.000000 32 H 2.479347 0.000000 33 H 4.303052 2.486669 0.000000 34 H 4.963164 4.301602 2.487872 0.000000 35 H 4.296059 4.959989 4.299617 2.475374 0.000000 36 H 4.061217 5.347632 5.536812 4.522710 2.891171 37 H 5.919050 6.960682 7.132812 6.301557 5.128104 38 F 7.195592 8.124333 8.920506 8.872497 8.028967 39 F 7.854554 9.308988 10.261980 9.935657 8.587423 40 F 7.822047 8.966802 9.392217 8.750590 7.573282 36 37 38 39 40 36 H 0.000000 37 H 2.458125 0.000000 38 F 5.249671 3.325613 0.000000 39 F 5.698138 3.936511 2.170670 0.000000 40 F 4.800164 2.479807 2.171647 2.181821 0.000000 Stoichiometry C17H18F3NO Framework group C1[X(C17H18F3NO)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.925395 -0.182765 0.320101 2 6 0 3.465109 -0.409316 0.063739 3 6 0 2.506120 0.146519 0.910019 4 6 0 1.144938 -0.011050 0.649707 5 6 0 0.736218 -0.738979 -0.475374 6 6 0 1.700884 -1.295770 -1.330802 7 6 0 3.051724 -1.130762 -1.063529 8 1 0 3.791285 -1.572403 -1.723604 9 1 0 1.363276 -1.861988 -2.192841 10 8 0 -0.558256 -0.979864 -0.828677 11 6 0 -1.639213 -0.568141 0.029199 12 6 0 -2.832942 -1.425629 -0.418111 13 6 0 -4.078129 -1.275029 0.458617 14 7 0 -5.115631 -2.210845 0.031436 15 6 0 -6.336111 -2.105872 0.823436 16 1 0 -7.095130 -2.781107 0.415132 17 1 0 -6.128831 -2.422187 1.852851 18 1 0 -6.766181 -1.087309 0.868567 19 1 0 -5.338408 -2.027773 -0.946156 20 1 0 -3.824762 -1.516890 1.501148 21 1 0 -4.422187 -0.223822 0.458541 22 1 0 -3.072694 -1.166144 -1.458360 23 1 0 -2.520075 -2.475223 -0.411274 24 1 0 -1.386704 -0.829259 1.066626 25 6 0 -1.898123 0.927295 -0.066829 26 6 0 -2.238835 1.665599 1.072736 27 6 0 -2.522340 3.029601 0.979837 28 6 0 -2.460053 3.672296 -0.256986 29 6 0 -2.114082 2.944370 -1.397970 30 6 0 -1.837129 1.580861 -1.304367 31 1 0 -1.555354 1.018801 -2.190148 32 1 0 -2.056670 3.440771 -2.363073 33 1 0 -2.673839 4.735050 -0.331456 34 1 0 -2.783625 3.589123 1.874061 35 1 0 -2.280839 1.171137 2.041470 36 1 0 0.421595 0.448311 1.311237 37 1 0 2.819792 0.707580 1.784320 38 9 0 5.390734 0.922203 -0.314228 39 9 0 5.681049 -1.219436 -0.111977 40 9 0 5.188688 -0.010679 1.636402 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4803117 0.1153059 0.1021034 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.71479 -24.71414 -24.70746 -19.18544 -14.32068 Alpha occ. eigenvalues -- -10.42199 -10.26031 -10.25984 -10.21237 -10.20509 Alpha occ. eigenvalues -- -10.20475 -10.20383 -10.20361 -10.20328 -10.20059 Alpha occ. eigenvalues -- -10.19956 -10.19866 -10.19795 -10.19707 -10.19675 Alpha occ. eigenvalues -- -10.19452 -10.19203 -1.28906 -1.20443 -1.19845 Alpha occ. eigenvalues -- -1.07164 -0.90387 -0.86945 -0.86198 -0.80782 Alpha occ. eigenvalues -- -0.76856 -0.75833 -0.75263 -0.74945 -0.70355 Alpha occ. eigenvalues -- -0.67548 -0.64766 -0.62581 -0.62167 -0.61184 Alpha occ. eigenvalues -- -0.60694 -0.58004 -0.56738 -0.56583 -0.55907 Alpha occ. eigenvalues -- -0.53817 -0.52425 -0.49258 -0.48357 -0.47679 Alpha occ. eigenvalues -- -0.46268 -0.45444 -0.44937 -0.44763 -0.44403 Alpha occ. eigenvalues -- -0.44239 -0.44028 -0.43377 -0.42797 -0.42416 Alpha occ. eigenvalues -- -0.41403 -0.40843 -0.40564 -0.39621 -0.39080 Alpha occ. eigenvalues -- -0.38638 -0.37671 -0.36988 -0.36669 -0.36138 Alpha occ. eigenvalues -- -0.35506 -0.35272 -0.35080 -0.34523 -0.32960 Alpha occ. eigenvalues -- -0.32189 -0.26265 -0.25907 -0.25343 -0.23172 Alpha occ. eigenvalues -- -0.22293 Alpha virt. eigenvalues -- -0.01662 -0.01233 -0.00855 -0.00709 0.08074 Alpha virt. eigenvalues -- 0.08279 0.09369 0.09900 0.11692 0.12197 Alpha virt. eigenvalues -- 0.13074 0.13617 0.14099 0.14246 0.14886 Alpha virt. eigenvalues -- 0.15139 0.15377 0.15723 0.16070 0.17116 Alpha virt. eigenvalues -- 0.17788 0.17836 0.18581 0.19299 0.20728 Alpha virt. eigenvalues -- 0.21677 0.21839 0.22408 0.22893 0.23214 Alpha virt. eigenvalues -- 0.24473 0.24890 0.25510 0.27207 0.28877 Alpha virt. eigenvalues -- 0.29750 0.30373 0.31507 0.32553 0.32939 Alpha virt. eigenvalues -- 0.35148 0.36545 0.37239 0.45039 0.47590 Alpha virt. eigenvalues -- 0.48133 0.49439 0.49777 0.50396 0.50693 Alpha virt. eigenvalues -- 0.51549 0.51707 0.53551 0.54062 0.54488 Alpha virt. eigenvalues -- 0.54964 0.55088 0.56031 0.56704 0.57742 Alpha virt. eigenvalues -- 0.57919 0.58101 0.58619 0.59024 0.59775 Alpha virt. eigenvalues -- 0.60062 0.60578 0.60656 0.61064 0.61339 Alpha virt. eigenvalues -- 0.62784 0.63969 0.64596 0.64924 0.66162 Alpha virt. eigenvalues -- 0.66624 0.67825 0.69032 0.72134 0.73261 Alpha virt. eigenvalues -- 0.73403 0.73942 0.76191 0.76672 0.77779 Alpha virt. eigenvalues -- 0.78243 0.81081 0.81467 0.82455 0.82808 Alpha virt. eigenvalues -- 0.83382 0.83635 0.83959 0.84906 0.85852 Alpha virt. eigenvalues -- 0.86754 0.87325 0.87978 0.88545 0.90245 Alpha virt. eigenvalues -- 0.90571 0.91313 0.93247 0.93536 0.93782 Alpha virt. eigenvalues -- 0.95028 0.95711 0.96206 0.96894 0.97702 Alpha virt. eigenvalues -- 0.98014 0.98984 0.99720 1.01162 1.03939 Alpha virt. eigenvalues -- 1.04674 1.06990 1.08188 1.08945 1.09728 Alpha virt. eigenvalues -- 1.10914 1.12291 1.13758 1.14342 1.14813 Alpha virt. eigenvalues -- 1.16502 1.16683 1.17424 1.19327 1.19913 Alpha virt. eigenvalues -- 1.22204 1.23412 1.25404 1.26116 1.30684 Alpha virt. eigenvalues -- 1.32829 1.34038 1.34341 1.35531 1.37570 Alpha virt. eigenvalues -- 1.38221 1.39222 1.39348 1.40115 1.41114 Alpha virt. eigenvalues -- 1.41852 1.42661 1.43662 1.45121 1.46144 Alpha virt. eigenvalues -- 1.46820 1.47530 1.47740 1.48115 1.49752 Alpha virt. eigenvalues -- 1.50255 1.50532 1.54356 1.56005 1.58750 Alpha virt. eigenvalues -- 1.63965 1.65659 1.66287 1.67854 1.71031 Alpha virt. eigenvalues -- 1.72637 1.73196 1.74310 1.76437 1.77087 Alpha virt. eigenvalues -- 1.79097 1.80179 1.80785 1.84886 1.85245 Alpha virt. eigenvalues -- 1.86347 1.86670 1.87647 1.88787 1.89398 Alpha virt. eigenvalues -- 1.90680 1.92314 1.93471 1.94191 1.95078 Alpha virt. eigenvalues -- 1.95560 1.96395 1.97197 1.97557 1.98756 Alpha virt. eigenvalues -- 2.00313 2.00445 2.01298 2.02960 2.04054 Alpha virt. eigenvalues -- 2.04686 2.05567 2.06362 2.07658 2.07974 Alpha virt. eigenvalues -- 2.08719 2.09220 2.09984 2.12116 2.13577 Alpha virt. eigenvalues -- 2.13621 2.14126 2.14702 2.15304 2.16026 Alpha virt. eigenvalues -- 2.16795 2.17555 2.20730 2.22387 2.22779 Alpha virt. eigenvalues -- 2.25617 2.26379 2.28871 2.29982 2.30798 Alpha virt. eigenvalues -- 2.31144 2.32296 2.34150 2.37962 2.38904 Alpha virt. eigenvalues -- 2.39320 2.44873 2.46243 2.48521 2.50497 Alpha virt. eigenvalues -- 2.52296 2.53525 2.57949 2.58597 2.60928 Alpha virt. eigenvalues -- 2.62533 2.63207 2.64720 2.65091 2.66717 Alpha virt. eigenvalues -- 2.69189 2.71547 2.72267 2.73724 2.75105 Alpha virt. eigenvalues -- 2.76881 2.77697 2.79173 2.79893 2.81857 Alpha virt. eigenvalues -- 2.84606 2.88106 2.90734 2.94366 3.01779 Alpha virt. eigenvalues -- 3.03723 3.04910 3.06012 3.06762 3.10376 Alpha virt. eigenvalues -- 3.22851 3.40110 3.42867 3.90225 4.08141 Alpha virt. eigenvalues -- 4.08359 4.09289 4.10610 4.11912 4.16509 Alpha virt. eigenvalues -- 4.19440 4.24765 4.26618 4.31241 4.34050 Alpha virt. eigenvalues -- 4.34727 4.39203 4.44057 4.46080 4.53628 Alpha virt. eigenvalues -- 4.59251 4.63725 4.70888 4.78577 5.49726 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.127238 0.301769 -0.027234 0.005050 -0.000040 0.004682 2 C 0.301769 5.063107 0.493327 -0.026241 -0.035569 -0.026912 3 C -0.027234 0.493327 5.007975 0.463455 -0.003214 -0.036685 4 C 0.005050 -0.026241 0.463455 5.105577 0.473650 -0.066214 5 C -0.000040 -0.035569 -0.003214 0.473650 4.504704 0.530999 6 C 0.004682 -0.026912 -0.036685 -0.066214 0.530999 5.014265 7 C -0.027140 0.480530 -0.059694 -0.038041 -0.014781 0.496754 8 H -0.005862 -0.047409 0.005295 0.000286 0.004054 -0.036453 9 H -0.000091 0.004362 0.000229 0.007182 -0.037381 0.347726 10 O 0.000000 0.000118 0.003759 -0.056274 0.257155 -0.052138 11 C 0.000000 -0.000002 0.000345 -0.004014 -0.026765 0.003719 12 C 0.000000 0.000000 -0.000006 0.000483 0.003479 -0.000301 13 C 0.000000 0.000000 0.000000 0.000009 -0.000057 0.000002 14 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 -0.000002 -0.000002 0.000000 21 H 0.000000 0.000000 0.000000 0.000001 0.000004 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 -0.000104 0.000006 23 H 0.000000 0.000000 0.000000 0.000017 0.000106 -0.000043 24 H 0.000000 -0.000009 -0.000300 0.006312 -0.004225 0.000415 25 C 0.000000 0.000004 0.000041 0.000005 -0.002513 -0.000263 26 C 0.000000 0.000001 0.000049 -0.002242 -0.000180 -0.000018 27 C 0.000000 0.000000 0.000001 -0.000095 -0.000010 0.000000 28 C 0.000000 0.000000 0.000000 0.000023 0.000007 0.000000 29 C 0.000000 0.000000 0.000000 -0.000033 -0.000111 -0.000005 30 C 0.000000 0.000003 -0.000053 0.000291 0.000598 -0.000072 31 H 0.000000 0.000001 -0.000005 -0.000011 0.000383 -0.000118 32 H 0.000000 0.000000 0.000000 -0.000001 0.000001 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 35 H 0.000000 0.000000 -0.000004 -0.000254 0.000019 0.000000 36 H -0.000108 0.003841 -0.035856 0.348746 -0.042966 0.004405 37 H -0.006107 -0.045526 0.355790 -0.033958 0.003087 0.000598 38 F 0.290260 -0.054695 -0.000307 0.000012 -0.000006 0.000028 39 F 0.279091 -0.050551 0.003075 -0.000028 -0.000008 0.000585 40 F 0.280281 -0.050970 0.004412 0.000620 -0.000006 -0.000028 7 8 9 10 11 12 1 C -0.027140 -0.005862 -0.000091 0.000000 0.000000 0.000000 2 C 0.480530 -0.047409 0.004362 0.000118 -0.000002 0.000000 3 C -0.059694 0.005295 0.000229 0.003759 0.000345 -0.000006 4 C -0.038041 0.000286 0.007182 -0.056274 -0.004014 0.000483 5 C -0.014781 0.004054 -0.037381 0.257155 -0.026765 0.003479 6 C 0.496754 -0.036453 0.347726 -0.052138 0.003719 -0.000301 7 C 4.991373 0.358545 -0.040530 0.003460 -0.000135 0.000003 8 H 0.358545 0.567550 -0.005961 -0.000056 0.000002 0.000000 9 H -0.040530 -0.005961 0.579683 0.000080 -0.000269 -0.000004 10 O 0.003460 -0.000056 0.000080 8.321361 0.179162 -0.042164 11 C -0.000135 0.000002 -0.000269 0.179162 4.959732 0.358063 12 C 0.000003 0.000000 -0.000004 -0.042164 0.358063 5.097712 13 C 0.000000 0.000000 0.000001 0.002640 -0.034002 0.357579 14 N 0.000000 0.000000 0.000000 -0.000020 0.002932 -0.042920 15 C 0.000000 0.000000 0.000000 0.000000 -0.000135 0.004467 16 H 0.000000 0.000000 0.000000 0.000000 0.000001 -0.000202 17 H 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000083 18 H 0.000000 0.000000 0.000000 0.000000 0.000021 0.000005 19 H 0.000000 0.000000 0.000000 0.000000 -0.000076 -0.003720 20 H 0.000000 0.000000 0.000000 -0.000012 -0.003632 -0.032534 21 H 0.000000 0.000000 0.000000 -0.000021 -0.001815 -0.042992 22 H 0.000000 0.000000 0.000011 -0.000014 -0.029511 0.361510 23 H 0.000000 0.000000 0.000020 0.002383 -0.027862 0.356029 24 H -0.000004 0.000000 0.000036 -0.037181 0.359790 -0.045576 25 C -0.000003 0.000000 0.000007 -0.042008 0.317591 -0.042195 26 C 0.000000 0.000000 0.000000 0.001928 -0.046104 -0.000305 27 C 0.000000 0.000000 0.000000 -0.000059 0.005346 -0.000189 28 C 0.000000 0.000000 0.000000 -0.000005 0.000373 0.000021 29 C 0.000000 0.000000 0.000000 0.000404 0.005344 0.000026 30 C -0.000001 0.000000 0.000002 -0.001496 -0.048925 -0.008757 31 H 0.000000 0.000000 0.000046 0.008465 -0.010782 0.000126 32 H 0.000000 0.000000 0.000000 0.000001 -0.000160 -0.000001 33 H 0.000000 0.000000 0.000000 0.000000 0.000007 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 -0.000148 0.000002 35 H 0.000000 0.000000 0.000000 0.000032 -0.009113 0.000071 36 H 0.000672 0.000014 -0.000159 -0.006778 0.003278 0.000227 37 H 0.004965 -0.000181 0.000016 -0.000046 -0.000002 0.000000 38 F -0.000024 0.000203 0.000000 0.000000 0.000000 0.000000 39 F 0.004179 0.006903 0.000001 0.000000 0.000000 0.000000 40 F 0.003135 0.000097 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000009 0.000000 0.000000 0.000000 0.000000 0.000000 5 C -0.000057 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.002640 -0.000020 0.000000 0.000000 0.000000 0.000000 11 C -0.034002 0.002932 -0.000135 0.000001 -0.000002 0.000021 12 C 0.357579 -0.042920 0.004467 -0.000202 0.000083 0.000005 13 C 4.930456 0.317029 -0.051671 0.005325 -0.004093 -0.006614 14 N 0.317029 6.851139 0.324436 -0.033133 -0.043015 -0.047790 15 C -0.051671 0.324436 4.949667 0.380464 0.383277 0.357619 16 H 0.005325 -0.033133 0.380464 0.565483 -0.025917 -0.038673 17 H -0.004093 -0.043015 0.383277 -0.025917 0.573638 -0.047320 18 H -0.006614 -0.047790 0.357619 -0.038673 -0.047320 0.655595 19 H -0.042575 0.306892 -0.041123 -0.003515 0.006356 -0.004410 20 H 0.371282 -0.047166 -0.002853 0.000052 0.007202 -0.002335 21 H 0.354816 -0.048541 -0.004240 -0.000225 -0.001807 0.013208 22 H -0.035300 -0.003541 0.000009 0.000006 0.000008 -0.000029 23 H -0.034055 0.005086 0.000095 -0.000006 -0.000038 0.000041 24 H -0.002662 0.000006 0.000001 0.000000 -0.000002 0.000000 25 C -0.001904 0.000070 0.000005 0.000000 0.000000 -0.000004 26 C -0.000965 0.000049 0.000002 0.000000 0.000000 -0.000005 27 C -0.000090 0.000001 0.000000 0.000000 0.000000 0.000000 28 C 0.000012 0.000000 0.000000 0.000000 0.000000 0.000000 29 C -0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 30 C -0.000106 -0.000004 0.000000 0.000000 0.000000 0.000000 31 H 0.000058 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000200 0.000002 0.000000 0.000000 0.000000 0.000000 36 H 0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000009 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000300 4 C 0.000000 -0.000002 0.000001 0.000000 0.000017 0.006312 5 C 0.000000 -0.000002 0.000004 -0.000104 0.000106 -0.004225 6 C 0.000000 0.000000 0.000000 0.000006 -0.000043 0.000415 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000004 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000011 0.000020 0.000036 10 O 0.000000 -0.000012 -0.000021 -0.000014 0.002383 -0.037181 11 C -0.000076 -0.003632 -0.001815 -0.029511 -0.027862 0.359790 12 C -0.003720 -0.032534 -0.042992 0.361510 0.356029 -0.045576 13 C -0.042575 0.371282 0.354816 -0.035300 -0.034055 -0.002662 14 N 0.306892 -0.047166 -0.048541 -0.003541 0.005086 0.000006 15 C -0.041123 -0.002853 -0.004240 0.000009 0.000095 0.000001 16 H -0.003515 0.000052 -0.000225 0.000006 -0.000006 0.000000 17 H 0.006356 0.007202 -0.001807 0.000008 -0.000038 -0.000002 18 H -0.004410 -0.002335 0.013208 -0.000029 0.000041 0.000000 19 H 0.481797 0.007474 -0.005283 0.005615 -0.000850 0.000011 20 H 0.007474 0.618120 -0.054280 0.005661 -0.006721 0.005285 21 H -0.005283 -0.054280 0.654284 -0.006240 0.006373 -0.000251 22 H 0.005615 0.005661 -0.006240 0.592386 -0.034497 0.006219 23 H -0.000850 -0.006721 0.006373 -0.034497 0.565718 -0.004974 24 H 0.000011 0.005285 -0.000251 0.006219 -0.004974 0.636025 25 C -0.000005 -0.001237 0.006563 -0.011315 0.005551 -0.066342 26 C 0.000006 0.000611 0.003084 0.000145 -0.000103 -0.005561 27 C 0.000000 0.000012 0.000049 0.000008 0.000003 0.000127 28 C 0.000000 0.000000 -0.000033 -0.000008 0.000000 -0.000011 29 C 0.000000 -0.000001 -0.000064 -0.000059 0.000002 -0.000095 30 C -0.000002 0.000035 0.000555 0.005393 0.000062 0.007167 31 H -0.000001 0.000000 0.000008 0.001799 -0.000076 0.000316 32 H 0.000000 0.000000 0.000000 0.000003 0.000000 0.000003 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 -0.000001 -0.000001 0.000000 0.000000 -0.000003 35 H 0.000000 0.000547 0.000038 0.000025 -0.000029 0.007003 36 H 0.000000 -0.000009 0.000001 -0.000002 -0.000008 0.001488 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000009 38 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000004 0.000001 0.000000 0.000000 0.000000 0.000003 3 C 0.000041 0.000049 0.000001 0.000000 0.000000 -0.000053 4 C 0.000005 -0.002242 -0.000095 0.000023 -0.000033 0.000291 5 C -0.002513 -0.000180 -0.000010 0.000007 -0.000111 0.000598 6 C -0.000263 -0.000018 0.000000 0.000000 -0.000005 -0.000072 7 C -0.000003 0.000000 0.000000 0.000000 0.000000 -0.000001 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000007 0.000000 0.000000 0.000000 0.000000 0.000002 10 O -0.042008 0.001928 -0.000059 -0.000005 0.000404 -0.001496 11 C 0.317591 -0.046104 0.005346 0.000373 0.005344 -0.048925 12 C -0.042195 -0.000305 -0.000189 0.000021 0.000026 -0.008757 13 C -0.001904 -0.000965 -0.000090 0.000012 -0.000004 -0.000106 14 N 0.000070 0.000049 0.000001 0.000000 0.000000 -0.000004 15 C 0.000005 0.000002 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H -0.000004 -0.000005 0.000000 0.000000 0.000000 0.000000 19 H -0.000005 0.000006 0.000000 0.000000 0.000000 -0.000002 20 H -0.001237 0.000611 0.000012 0.000000 -0.000001 0.000035 21 H 0.006563 0.003084 0.000049 -0.000033 -0.000064 0.000555 22 H -0.011315 0.000145 0.000008 -0.000008 -0.000059 0.005393 23 H 0.005551 -0.000103 0.000003 0.000000 0.000002 0.000062 24 H -0.066342 -0.005561 0.000127 -0.000011 -0.000095 0.007167 25 C 4.793403 0.524967 -0.017297 -0.035396 -0.019587 0.529179 26 C 0.524967 4.988258 0.522292 -0.036428 -0.043880 -0.052138 27 C -0.017297 0.522292 4.861631 0.551963 -0.026716 -0.043360 28 C -0.035396 -0.036428 0.551963 4.851594 0.545467 -0.034369 29 C -0.019587 -0.043880 -0.026716 0.545467 4.870019 0.519245 30 C 0.529179 -0.052138 -0.043360 -0.034369 0.519245 4.973558 31 H -0.044108 0.006105 0.000342 0.004539 -0.042664 0.355873 32 H 0.003673 0.000858 0.004569 -0.042807 0.358892 -0.040227 33 H 0.000690 0.004767 -0.042725 0.359881 -0.042618 0.004566 34 H 0.003697 -0.039658 0.357892 -0.042434 0.004621 0.000744 35 H -0.047632 0.354198 -0.043607 0.004695 0.000384 0.006071 36 H 0.002830 0.004853 0.000098 -0.000029 -0.000089 -0.000046 37 H -0.000006 -0.000005 0.000000 0.000000 0.000000 0.000000 38 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 32 33 34 35 36 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000108 2 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.003841 3 C -0.000005 0.000000 0.000000 0.000000 -0.000004 -0.035856 4 C -0.000011 -0.000001 0.000000 -0.000001 -0.000254 0.348746 5 C 0.000383 0.000001 0.000000 0.000000 0.000019 -0.042966 6 C -0.000118 0.000000 0.000000 0.000000 0.000000 0.004405 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000672 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000014 9 H 0.000046 0.000000 0.000000 0.000000 0.000000 -0.000159 10 O 0.008465 0.000001 0.000000 0.000000 0.000032 -0.006778 11 C -0.010782 -0.000160 0.000007 -0.000148 -0.009113 0.003278 12 C 0.000126 -0.000001 0.000000 0.000002 0.000071 0.000227 13 C 0.000058 0.000000 0.000000 -0.000002 0.000200 0.000004 14 N 0.000000 0.000000 0.000000 0.000000 0.000002 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 -0.000001 0.000547 -0.000009 21 H 0.000008 0.000000 0.000000 -0.000001 0.000038 0.000001 22 H 0.001799 0.000003 0.000000 0.000000 0.000025 -0.000002 23 H -0.000076 0.000000 0.000000 0.000000 -0.000029 -0.000008 24 H 0.000316 0.000003 0.000000 -0.000003 0.007003 0.001488 25 C -0.044108 0.003673 0.000690 0.003697 -0.047632 0.002830 26 C 0.006105 0.000858 0.004767 -0.039658 0.354198 0.004853 27 C 0.000342 0.004569 -0.042725 0.357892 -0.043607 0.000098 28 C 0.004539 -0.042807 0.359881 -0.042434 0.004695 -0.000029 29 C -0.042664 0.358892 -0.042618 0.004621 0.000384 -0.000089 30 C 0.355873 -0.040227 0.004566 0.000744 0.006071 -0.000046 31 H 0.579815 -0.005144 -0.000167 0.000016 -0.000164 -0.000003 32 H -0.005144 0.590199 -0.005468 -0.000181 0.000017 0.000000 33 H -0.000167 -0.005468 0.592199 -0.005498 -0.000178 0.000000 34 H 0.000016 -0.000181 -0.005498 0.591774 -0.005437 0.000001 35 H -0.000164 0.000017 -0.000178 -0.005437 0.603838 0.000587 36 H -0.000003 0.000000 0.000000 0.000001 0.000587 0.573038 37 H 0.000000 0.000000 0.000000 0.000000 -0.000001 -0.005386 38 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 38 39 40 1 C -0.006107 0.290260 0.279091 0.280281 2 C -0.045526 -0.054695 -0.050551 -0.050970 3 C 0.355790 -0.000307 0.003075 0.004412 4 C -0.033958 0.000012 -0.000028 0.000620 5 C 0.003087 -0.000006 -0.000008 -0.000006 6 C 0.000598 0.000028 0.000585 -0.000028 7 C 0.004965 -0.000024 0.004179 0.003135 8 H -0.000181 0.000203 0.006903 0.000097 9 H 0.000016 0.000000 0.000001 0.000000 10 O -0.000046 0.000000 0.000000 0.000000 11 C -0.000002 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 14 N 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 24 H 0.000009 0.000000 0.000000 0.000000 25 C -0.000006 0.000000 0.000000 0.000000 26 C -0.000005 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 29 C 0.000000 0.000000 0.000000 0.000000 30 C 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 35 H -0.000001 0.000000 0.000000 0.000000 36 H -0.005386 0.000000 0.000000 0.000000 37 H 0.565797 0.000199 0.000106 0.007655 38 F 0.000199 9.109794 -0.040444 -0.040213 39 F 0.000106 -0.040444 9.107368 -0.036306 40 F 0.007655 -0.040213 -0.036306 9.105283 Mulliken charges: 1 1 C 0.778211 2 C -0.009180 3 C -0.174393 4 C -0.184309 5 C 0.389693 6 C -0.184934 7 C -0.163263 8 H 0.152973 9 H 0.144994 10 O -0.542676 11 C 0.047748 12 C -0.278020 13 C -0.125314 14 N -0.541512 15 C -0.300020 16 H 0.150339 17 H 0.151630 18 H 0.120692 19 H 0.293410 20 H 0.134504 21 H 0.126808 22 H 0.141817 23 H 0.167776 24 H 0.136985 25 C 0.143539 26 C -0.184580 27 C -0.130188 28 C -0.127056 29 C -0.128477 30 C -0.173787 31 H 0.145352 32 H 0.135773 33 H 0.134543 34 H 0.134615 35 H 0.128692 36 H 0.147356 37 H 0.152995 38 F -0.264807 39 F -0.273973 40 F -0.273960 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.778211 2 C -0.009180 3 C -0.021398 4 C -0.036953 5 C 0.389693 6 C -0.039940 7 C -0.010290 10 O -0.542676 11 C 0.184733 12 C 0.031572 13 C 0.135998 14 N -0.248101 15 C 0.122641 25 C 0.143539 26 C -0.055887 27 C 0.004428 28 C 0.007487 29 C 0.007297 30 C -0.028435 38 F -0.264807 39 F -0.273973 40 F -0.273960 Electronic spatial extent (au): = 10104.5340 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.4308 Y= 1.1997 Z= -0.0588 Tot= 4.5907 Quadrupole moment (field-independent basis, Debye-Ang): XX= -136.5969 YY= -126.2283 ZZ= -118.6958 XY= -5.1458 XZ= -1.9267 YZ= 2.3845 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.4232 YY= 0.9453 ZZ= 8.4779 XY= -5.1458 XZ= -1.9267 YZ= 2.3845 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -52.0362 YYY= 35.1035 ZZZ= 0.4794 XYY= 30.5978 XXY= -7.1510 XXZ= -16.3519 XZZ= 20.5769 YZZ= -0.8448 YYZ= -3.3422 XYZ= 5.2327 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9721.3365 YYYY= -2177.5471 ZZZZ= -711.9242 XXXY= 110.1090 XXXZ= 39.6154 YYYX= -147.7371 YYYZ= -0.6070 ZZZX= 34.8276 ZZZY= 9.7094 XXYY= -1990.3091 XXZZ= -1643.5747 YYZZ= -455.5301 XXYZ= 51.3476 YYXZ= 11.4924 ZZXY= -4.3622 N-N= 1.745671828755D+03 E-N=-6.034500505068D+03 KE= 1.078661461954D+03 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C17H18F3N1O1\BESSELMAN\20-Ma y-2019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C17H18ONF3 (R) -fluoxetine\\0,1\C,-0.1573315473,-0.5849719883,-0.0662878477\C,-0.1026 723674,-0.420943205,1.4235407052\C,0.3497197187,0.7725801132,1.9853637 256\C,0.3523950098,0.956484879,3.3679623139\C,-0.1033505584,-0.0721165 132,4.202837562\C,-0.5631266488,-1.2730348812,3.6382549014\C,-0.563513 2143,-1.4440659398,2.2619623298\H,-0.910926098,-2.3786097335,1.8334459 264\H,-0.9052161907,-2.0598455975,4.3027830944\O,-0.1340531183,-0.0242 410664,5.5649228867\C,0.4219735842,1.1017477421,6.2698467567\C,0.66191 10312,0.5822795492,7.6956602073\C,1.3988361744,1.5662428458,8.60702137 5\N,1.6862246195,0.9446903374,9.897651567\C,2.3785098422,1.8403177087, 10.8176770785\H,2.5056092494,1.3428340483,11.7846933962\H,3.3777546954 ,2.0627870536,10.4243170947\H,1.8658622271,2.8058665985,10.9890671853\ H,0.8073645003,0.649557174,10.3211285373\H,2.3615726372,1.8391333811,8 .1506979781\H,0.8228886618,2.5057399043,8.7021108437\H,-0.31037948,0.3 200104169,8.1347475064\H,1.2452300934,-0.3422294102,7.6278144325\H,1.3 917648629,1.3570909408,5.8198432736\C,-0.4960187604,2.3128025433,6.213 0868096\C,0.033169119,3.6017256821,6.0773569049\C,-0.8041736377,4.7190 126298,6.0715175109\C,-2.1845142117,4.556811333,6.1940602156\C,-2.7213 217488,3.2735964572,6.3229519706\C,-1.8831001853,2.1592046413,6.334667 1198\H,-2.3027926505,1.1611021899,6.4216578327\H,-3.7962646014,3.14014 19822,6.4113944968\H,-2.8392617444,5.4239266034,6.1833663852\H,-0.3780 147935,5.7128511555,5.9636074479\H,1.1085475957,3.7335789939,5.9730534 165\H,0.689291827,1.9004441276,3.776986462\H,0.7068989743,1.5695638729 ,1.3412965791\F,-1.352085781,-0.1994283634,-0.5798885384\F,0.022377648 6,-1.8736444679,-0.4396771168\F,0.7876529077,0.1537935048,-0.693037401 5\\Version=EM64L-G09RevD.01\State=1-A\HF=-1088.1421913\RMSD=5.323e-09\ RMSF=8.075e-06\Dipole=-0.1338823,0.9282101,1.5435798\Quadrupole=2.4772 834,5.3331149,-7.8103982,2.7465657,-2.9751155,-0.5462838\PG=C01 [X(C17 H18F3N1O1)]\\@ THE NUMBERS ARE MEANINGLESS, BUT THE TRENDS ARE IMPORTANT. -- LARRY BURGGRAF Job cpu time: 0 days 3 hours 7 minutes 54.5 seconds. File lengths (MBytes): RWF= 85 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 09 at Mon May 20 07:07:52 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/379055/Gau-16304.chk" ------------------------- C17H18ONF3 (R)-fluoxetine ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1573315473,-0.5849719883,-0.0662878477 C,0,-0.1026723674,-0.420943205,1.4235407052 C,0,0.3497197187,0.7725801132,1.9853637256 C,0,0.3523950098,0.956484879,3.3679623139 C,0,-0.1033505584,-0.0721165132,4.202837562 C,0,-0.5631266488,-1.2730348812,3.6382549014 C,0,-0.5635132143,-1.4440659398,2.2619623298 H,0,-0.910926098,-2.3786097335,1.8334459264 H,0,-0.9052161907,-2.0598455975,4.3027830944 O,0,-0.1340531183,-0.0242410664,5.5649228867 C,0,0.4219735842,1.1017477421,6.2698467567 C,0,0.6619110312,0.5822795492,7.6956602073 C,0,1.3988361744,1.5662428458,8.607021375 N,0,1.6862246195,0.9446903374,9.897651567 C,0,2.3785098422,1.8403177087,10.8176770785 H,0,2.5056092494,1.3428340483,11.7846933962 H,0,3.3777546954,2.0627870536,10.4243170947 H,0,1.8658622271,2.8058665985,10.9890671853 H,0,0.8073645003,0.649557174,10.3211285373 H,0,2.3615726372,1.8391333811,8.1506979781 H,0,0.8228886618,2.5057399043,8.7021108437 H,0,-0.31037948,0.3200104169,8.1347475064 H,0,1.2452300934,-0.3422294102,7.6278144325 H,0,1.3917648629,1.3570909408,5.8198432736 C,0,-0.4960187604,2.3128025433,6.2130868096 C,0,0.033169119,3.6017256821,6.0773569049 C,0,-0.8041736377,4.7190126298,6.0715175109 C,0,-2.1845142117,4.556811333,6.1940602156 C,0,-2.7213217488,3.2735964572,6.3229519706 C,0,-1.8831001853,2.1592046413,6.3346671198 H,0,-2.3027926505,1.1611021899,6.4216578327 H,0,-3.7962646014,3.1401419822,6.4113944968 H,0,-2.8392617444,5.4239266034,6.1833663852 H,0,-0.3780147935,5.7128511555,5.9636074479 H,0,1.1085475957,3.7335789939,5.9730534165 H,0,0.689291827,1.9004441276,3.776986462 H,0,0.7068989743,1.5695638729,1.3412965791 F,0,-1.352085781,-0.1994283634,-0.5798885384 F,0,0.0223776486,-1.8736444679,-0.4396771168 F,0,0.7876529077,0.1537935048,-0.6930374015 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4998 calculate D2E/DX2 analytically ! ! R2 R(1,38) 1.3564 calculate D2E/DX2 analytically ! ! R3 R(1,39) 1.3537 calculate D2E/DX2 analytically ! ! R4 R(1,40) 1.3534 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3946 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4008 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3948 calculate D2E/DX2 analytically ! ! R8 R(3,37) 1.0852 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.401 calculate D2E/DX2 analytically ! ! R10 R(4,36) 1.0825 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4044 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.3633 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3869 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0852 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0852 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.4401 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.5363 calculate D2E/DX2 analytically ! ! R18 R(11,24) 1.0992 calculate D2E/DX2 analytically ! ! R19 R(11,25) 1.5207 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.5303 calculate D2E/DX2 analytically ! ! R21 R(12,22) 1.0986 calculate D2E/DX2 analytically ! ! R22 R(12,23) 1.0953 calculate D2E/DX2 analytically ! ! R23 R(13,14) 1.461 calculate D2E/DX2 analytically ! ! R24 R(13,20) 1.0998 calculate D2E/DX2 analytically ! ! R25 R(13,21) 1.1061 calculate D2E/DX2 analytically ! ! R26 R(14,15) 1.4587 calculate D2E/DX2 analytically ! ! R27 R(14,19) 1.0192 calculate D2E/DX2 analytically ! ! R28 R(15,16) 1.0949 calculate D2E/DX2 analytically ! ! R29 R(15,17) 1.0967 calculate D2E/DX2 analytically ! ! R30 R(15,18) 1.1066 calculate D2E/DX2 analytically ! ! R31 R(25,26) 1.3999 calculate D2E/DX2 analytically ! ! R32 R(25,30) 1.4008 calculate D2E/DX2 analytically ! ! R33 R(26,27) 1.3962 calculate D2E/DX2 analytically ! ! R34 R(26,35) 1.0884 calculate D2E/DX2 analytically ! ! R35 R(27,28) 1.3952 calculate D2E/DX2 analytically ! ! R36 R(27,34) 1.0867 calculate D2E/DX2 analytically ! ! R37 R(28,29) 1.3969 calculate D2E/DX2 analytically ! ! R38 R(28,33) 1.0866 calculate D2E/DX2 analytically ! ! R39 R(29,30) 1.3945 calculate D2E/DX2 analytically ! ! R40 R(29,32) 1.0868 calculate D2E/DX2 analytically ! ! R41 R(30,31) 1.0862 calculate D2E/DX2 analytically ! ! A1 A(2,1,38) 112.1564 calculate D2E/DX2 analytically ! ! A2 A(2,1,39) 111.9177 calculate D2E/DX2 analytically ! ! A3 A(2,1,40) 112.0164 calculate D2E/DX2 analytically ! ! A4 A(38,1,39) 106.4443 calculate D2E/DX2 analytically ! ! A5 A(38,1,40) 106.5301 calculate D2E/DX2 analytically ! ! A6 A(39,1,40) 107.4113 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.3714 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.1781 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 119.3868 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.8516 calculate D2E/DX2 analytically ! ! A11 A(2,3,37) 119.7506 calculate D2E/DX2 analytically ! ! A12 A(4,3,37) 119.3977 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 119.557 calculate D2E/DX2 analytically ! ! A14 A(3,4,36) 119.3482 calculate D2E/DX2 analytically ! ! A15 A(5,4,36) 121.0842 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.6536 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 125.2361 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 115.1073 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.2971 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 118.4901 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 121.2098 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 120.2528 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.866 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.8771 calculate D2E/DX2 analytically ! ! A25 A(5,10,11) 120.5192 calculate D2E/DX2 analytically ! ! A26 A(10,11,12) 104.4897 calculate D2E/DX2 analytically ! ! A27 A(10,11,24) 108.7769 calculate D2E/DX2 analytically ! ! A28 A(10,11,25) 111.797 calculate D2E/DX2 analytically ! ! A29 A(12,11,24) 108.7053 calculate D2E/DX2 analytically ! ! A30 A(12,11,25) 113.4646 calculate D2E/DX2 analytically ! ! A31 A(24,11,25) 109.4095 calculate D2E/DX2 analytically ! ! A32 A(11,12,13) 114.2361 calculate D2E/DX2 analytically ! ! A33 A(11,12,22) 108.2657 calculate D2E/DX2 analytically ! ! A34 A(11,12,23) 108.1253 calculate D2E/DX2 analytically ! ! A35 A(13,12,22) 109.9782 calculate D2E/DX2 analytically ! ! A36 A(13,12,23) 108.8546 calculate D2E/DX2 analytically ! ! A37 A(22,12,23) 107.1335 calculate D2E/DX2 analytically ! ! A38 A(12,13,14) 110.3202 calculate D2E/DX2 analytically ! ! A39 A(12,13,20) 109.5108 calculate D2E/DX2 analytically ! ! A40 A(12,13,21) 110.2793 calculate D2E/DX2 analytically ! ! A41 A(14,13,20) 107.451 calculate D2E/DX2 analytically ! ! A42 A(14,13,21) 112.8194 calculate D2E/DX2 analytically ! ! A43 A(20,13,21) 106.3037 calculate D2E/DX2 analytically ! ! A44 A(13,14,15) 112.9108 calculate D2E/DX2 analytically ! ! A45 A(13,14,19) 108.6992 calculate D2E/DX2 analytically ! ! A46 A(15,14,19) 108.9632 calculate D2E/DX2 analytically ! ! A47 A(14,15,16) 109.4611 calculate D2E/DX2 analytically ! ! A48 A(14,15,17) 109.3141 calculate D2E/DX2 analytically ! ! A49 A(14,15,18) 114.429 calculate D2E/DX2 analytically ! ! A50 A(16,15,17) 107.6496 calculate D2E/DX2 analytically ! ! A51 A(16,15,18) 108.2675 calculate D2E/DX2 analytically ! ! A52 A(17,15,18) 107.4977 calculate D2E/DX2 analytically ! ! A53 A(11,25,26) 120.5743 calculate D2E/DX2 analytically ! ! A54 A(11,25,30) 120.4753 calculate D2E/DX2 analytically ! ! A55 A(26,25,30) 118.9251 calculate D2E/DX2 analytically ! ! A56 A(25,26,27) 120.6949 calculate D2E/DX2 analytically ! ! A57 A(25,26,35) 119.6237 calculate D2E/DX2 analytically ! ! A58 A(27,26,35) 119.6813 calculate D2E/DX2 analytically ! ! A59 A(26,27,28) 119.9944 calculate D2E/DX2 analytically ! ! A60 A(26,27,34) 119.805 calculate D2E/DX2 analytically ! ! A61 A(28,27,34) 120.1989 calculate D2E/DX2 analytically ! ! A62 A(27,28,29) 119.6744 calculate D2E/DX2 analytically ! ! A63 A(27,28,33) 120.1655 calculate D2E/DX2 analytically ! ! A64 A(29,28,33) 120.1591 calculate D2E/DX2 analytically ! ! A65 A(28,29,30) 120.2565 calculate D2E/DX2 analytically ! ! A66 A(28,29,32) 120.026 calculate D2E/DX2 analytically ! ! A67 A(30,29,32) 119.7173 calculate D2E/DX2 analytically ! ! A68 A(25,30,29) 120.4532 calculate D2E/DX2 analytically ! ! A69 A(25,30,31) 119.3587 calculate D2E/DX2 analytically ! ! A70 A(29,30,31) 120.1802 calculate D2E/DX2 analytically ! ! D1 D(38,1,2,3) -90.3109 calculate D2E/DX2 analytically ! ! D2 D(38,1,2,7) 86.7694 calculate D2E/DX2 analytically ! ! D3 D(39,1,2,3) 150.1309 calculate D2E/DX2 analytically ! ! D4 D(39,1,2,7) -32.7887 calculate D2E/DX2 analytically ! ! D5 D(40,1,2,3) 29.4265 calculate D2E/DX2 analytically ! ! D6 D(40,1,2,7) -153.4931 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 177.3105 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,37) -2.8233 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) 0.2072 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,37) -179.9267 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) -177.4302 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) 3.3106 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) -0.3212 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) -179.5804 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 0.1027 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,36) -178.7215 calculate D2E/DX2 analytically ! ! D17 D(37,3,4,5) -179.7639 calculate D2E/DX2 analytically ! ! D18 D(37,3,4,36) 1.4118 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -0.2991 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,10) 179.0384 calculate D2E/DX2 analytically ! ! D21 D(36,4,5,6) 178.5042 calculate D2E/DX2 analytically ! ! D22 D(36,4,5,10) -2.1583 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 0.1866 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,9) 179.5693 calculate D2E/DX2 analytically ! ! D25 D(10,5,6,7) -179.2159 calculate D2E/DX2 analytically ! ! D26 D(10,5,6,9) 0.1669 calculate D2E/DX2 analytically ! ! D27 D(4,5,10,11) -5.0029 calculate D2E/DX2 analytically ! ! D28 D(6,5,10,11) 174.3613 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,2) 0.1253 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,8) 179.3844 calculate D2E/DX2 analytically ! ! D31 D(9,6,7,2) -179.2404 calculate D2E/DX2 analytically ! ! D32 D(9,6,7,8) 0.0187 calculate D2E/DX2 analytically ! ! D33 D(5,10,11,12) -160.209 calculate D2E/DX2 analytically ! ! D34 D(5,10,11,24) -44.2508 calculate D2E/DX2 analytically ! ! D35 D(5,10,11,25) 76.6789 calculate D2E/DX2 analytically ! ! D36 D(10,11,12,13) 173.6648 calculate D2E/DX2 analytically ! ! D37 D(10,11,12,22) -63.4369 calculate D2E/DX2 analytically ! ! D38 D(10,11,12,23) 52.3145 calculate D2E/DX2 analytically ! ! D39 D(24,11,12,13) 57.6568 calculate D2E/DX2 analytically ! ! D40 D(24,11,12,22) -179.4449 calculate D2E/DX2 analytically ! ! D41 D(24,11,12,23) -63.6935 calculate D2E/DX2 analytically ! ! D42 D(25,11,12,13) -64.3115 calculate D2E/DX2 analytically ! ! D43 D(25,11,12,22) 58.5868 calculate D2E/DX2 analytically ! ! D44 D(25,11,12,23) 174.3382 calculate D2E/DX2 analytically ! ! D45 D(10,11,25,26) -141.9475 calculate D2E/DX2 analytically ! ! D46 D(10,11,25,30) 39.904 calculate D2E/DX2 analytically ! ! D47 D(12,11,25,26) 100.1896 calculate D2E/DX2 analytically ! ! D48 D(12,11,25,30) -77.9589 calculate D2E/DX2 analytically ! ! D49 D(24,11,25,26) -21.3859 calculate D2E/DX2 analytically ! ! D50 D(24,11,25,30) 160.4656 calculate D2E/DX2 analytically ! ! D51 D(11,12,13,14) -174.968 calculate D2E/DX2 analytically ! ! D52 D(11,12,13,20) -56.9021 calculate D2E/DX2 analytically ! ! D53 D(11,12,13,21) 59.7413 calculate D2E/DX2 analytically ! ! D54 D(22,12,13,14) 63.0682 calculate D2E/DX2 analytically ! ! D55 D(22,12,13,20) -178.8659 calculate D2E/DX2 analytically ! ! D56 D(22,12,13,21) -62.2225 calculate D2E/DX2 analytically ! ! D57 D(23,12,13,14) -54.0212 calculate D2E/DX2 analytically ! ! D58 D(23,12,13,20) 64.0446 calculate D2E/DX2 analytically ! ! D59 D(23,12,13,21) -179.3119 calculate D2E/DX2 analytically ! ! D60 D(12,13,14,15) -179.4404 calculate D2E/DX2 analytically ! ! D61 D(12,13,14,19) -58.4095 calculate D2E/DX2 analytically ! ! D62 D(20,13,14,15) 61.236 calculate D2E/DX2 analytically ! ! D63 D(20,13,14,19) -177.7331 calculate D2E/DX2 analytically ! ! D64 D(21,13,14,15) -55.606 calculate D2E/DX2 analytically ! ! D65 D(21,13,14,19) 65.4249 calculate D2E/DX2 analytically ! ! D66 D(13,14,15,16) 176.2528 calculate D2E/DX2 analytically ! ! D67 D(13,14,15,17) -66.0639 calculate D2E/DX2 analytically ! ! D68 D(13,14,15,18) 54.5413 calculate D2E/DX2 analytically ! ! D69 D(19,14,15,16) 55.3719 calculate D2E/DX2 analytically ! ! D70 D(19,14,15,17) 173.0552 calculate D2E/DX2 analytically ! ! D71 D(19,14,15,18) -66.3395 calculate D2E/DX2 analytically ! ! D72 D(11,25,26,27) -177.7671 calculate D2E/DX2 analytically ! ! D73 D(11,25,26,35) 2.372 calculate D2E/DX2 analytically ! ! D74 D(30,25,26,27) 0.4098 calculate D2E/DX2 analytically ! ! D75 D(30,25,26,35) -179.4511 calculate D2E/DX2 analytically ! ! D76 D(11,25,30,29) 178.0612 calculate D2E/DX2 analytically ! ! D77 D(11,25,30,31) -2.9588 calculate D2E/DX2 analytically ! ! D78 D(26,25,30,29) -0.1175 calculate D2E/DX2 analytically ! ! D79 D(26,25,30,31) 178.8625 calculate D2E/DX2 analytically ! ! D80 D(25,26,27,28) -0.3714 calculate D2E/DX2 analytically ! ! D81 D(25,26,27,34) -179.8979 calculate D2E/DX2 analytically ! ! D82 D(35,26,27,28) 179.4894 calculate D2E/DX2 analytically ! ! D83 D(35,26,27,34) -0.0371 calculate D2E/DX2 analytically ! ! D84 D(26,27,28,29) 0.0359 calculate D2E/DX2 analytically ! ! D85 D(26,27,28,33) -179.6022 calculate D2E/DX2 analytically ! ! D86 D(34,27,28,29) 179.5606 calculate D2E/DX2 analytically ! ! D87 D(34,27,28,33) -0.0775 calculate D2E/DX2 analytically ! ! D88 D(27,28,29,30) 0.2544 calculate D2E/DX2 analytically ! ! D89 D(27,28,29,32) -179.548 calculate D2E/DX2 analytically ! ! D90 D(33,28,29,30) 179.8925 calculate D2E/DX2 analytically ! ! D91 D(33,28,29,32) 0.0901 calculate D2E/DX2 analytically ! ! D92 D(28,29,30,25) -0.2132 calculate D2E/DX2 analytically ! ! D93 D(28,29,30,31) -179.1849 calculate D2E/DX2 analytically ! ! D94 D(32,29,30,25) 179.5898 calculate D2E/DX2 analytically ! ! D95 D(32,29,30,31) 0.6181 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.157332 -0.584972 -0.066288 2 6 0 -0.102672 -0.420943 1.423541 3 6 0 0.349720 0.772580 1.985364 4 6 0 0.352395 0.956485 3.367962 5 6 0 -0.103351 -0.072117 4.202838 6 6 0 -0.563127 -1.273035 3.638255 7 6 0 -0.563513 -1.444066 2.261962 8 1 0 -0.910926 -2.378610 1.833446 9 1 0 -0.905216 -2.059846 4.302783 10 8 0 -0.134053 -0.024241 5.564923 11 6 0 0.421974 1.101748 6.269847 12 6 0 0.661911 0.582280 7.695660 13 6 0 1.398836 1.566243 8.607021 14 7 0 1.686225 0.944690 9.897652 15 6 0 2.378510 1.840318 10.817677 16 1 0 2.505609 1.342834 11.784693 17 1 0 3.377755 2.062787 10.424317 18 1 0 1.865862 2.805867 10.989067 19 1 0 0.807365 0.649557 10.321129 20 1 0 2.361573 1.839133 8.150698 21 1 0 0.822889 2.505740 8.702111 22 1 0 -0.310379 0.320010 8.134748 23 1 0 1.245230 -0.342229 7.627814 24 1 0 1.391765 1.357091 5.819843 25 6 0 -0.496019 2.312803 6.213087 26 6 0 0.033169 3.601726 6.077357 27 6 0 -0.804174 4.719013 6.071518 28 6 0 -2.184514 4.556811 6.194060 29 6 0 -2.721322 3.273596 6.322952 30 6 0 -1.883100 2.159205 6.334667 31 1 0 -2.302793 1.161102 6.421658 32 1 0 -3.796265 3.140142 6.411394 33 1 0 -2.839262 5.423927 6.183366 34 1 0 -0.378015 5.712851 5.963607 35 1 0 1.108548 3.733579 5.973053 36 1 0 0.689292 1.900444 3.776986 37 1 0 0.706899 1.569564 1.341297 38 9 0 -1.352086 -0.199428 -0.579889 39 9 0 0.022378 -1.873644 -0.439677 40 9 0 0.787653 0.153794 -0.693037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499827 0.000000 3 C 2.511837 1.394561 0.000000 4 C 3.798682 2.425937 1.394778 0.000000 5 C 4.300159 2.801102 2.415776 1.400979 0.000000 6 C 3.789688 2.417238 2.783860 2.425283 1.404405 7 C 2.514712 1.400752 2.413301 2.797279 2.420948 8 H 2.719196 2.157256 3.397397 3.882470 3.403837 9 H 4.671548 3.408829 3.868841 3.399077 2.145704 10 O 5.659107 4.160457 3.698946 2.454606 1.363272 11 C 6.582341 5.106909 4.297716 2.906351 2.434430 12 C 7.891861 6.397697 5.721989 4.354859 3.635061 13 C 9.070594 7.603015 6.751066 5.377228 4.933317 14 N 10.247861 8.767877 8.026217 6.664539 6.055360 15 C 11.435612 9.975939 9.125010 7.770750 7.319367 16 H 12.298514 10.829013 10.049871 8.696376 8.142069 17 H 11.382454 9.964751 9.058121 7.756858 7.441956 18 H 11.739334 10.285267 9.354123 7.986992 7.629777 19 H 10.504909 9.007841 8.349224 6.974792 6.227656 20 H 8.929727 7.512330 6.572399 5.262169 5.031334 21 H 9.348698 7.899349 6.952872 5.574468 5.267516 22 H 8.252236 6.755180 6.201248 4.854545 3.956835 23 H 7.824661 6.349492 5.820824 4.542043 3.690813 24 H 6.388885 4.972145 4.016310 2.693046 2.625397 25 C 6.924042 5.528819 4.578340 3.264068 3.143744 26 C 7.437009 6.152912 4.984845 3.800003 4.126691 27 C 8.137771 6.965267 5.796762 4.775299 5.190187 28 C 8.351010 7.202080 6.201280 5.233076 5.451897 29 C 7.892083 6.671670 5.873759 4.852701 4.747889 30 C 7.175027 5.826341 5.081796 3.904524 3.562443 31 H 7.053029 5.685470 5.183385 4.051783 3.358800 32 H 8.311358 7.155602 6.510321 5.589474 5.369725 33 H 9.075119 8.019187 7.030495 6.170187 6.450906 34 H 8.721864 7.636194 6.384536 5.467531 6.053231 35 H 7.531665 6.278947 5.024441 3.882077 4.368716 36 H 4.654549 3.399228 2.144131 1.082524 2.168093 37 H 2.714814 2.150416 1.085165 2.146838 3.397063 38 F 1.356417 2.371462 3.228229 4.452743 4.944696 39 F 1.353659 2.365916 3.604231 4.755698 4.981391 40 F 1.353361 2.367045 2.783615 4.162389 4.981417 6 7 8 9 10 6 C 0.000000 7 C 1.386879 0.000000 8 H 2.144900 1.085216 0.000000 9 H 1.085216 2.158911 2.489833 0.000000 10 O 2.335731 3.620758 4.480012 2.516222 0.000000 11 C 3.679034 4.849277 5.794063 3.953030 1.440116 12 C 4.626602 5.927294 6.753239 4.576934 2.354032 13 C 6.049747 7.291951 8.171792 6.081418 3.759488 14 N 7.011272 8.310910 9.100600 6.858962 4.798414 15 C 8.360041 9.625120 10.456393 8.272725 6.113999 16 H 9.089795 10.385987 11.160161 8.898929 6.893639 17 H 8.526951 9.718829 10.579313 8.533060 6.348401 18 H 8.750535 10.006306 10.881854 8.721263 6.436654 19 H 7.087694 8.438763 9.174043 6.818671 4.895075 20 H 6.213019 7.349336 8.270809 6.378118 4.048030 21 H 6.468602 7.681054 8.604740 6.571530 4.142281 22 H 4.777041 6.137235 6.881105 4.549890 2.598769 23 H 4.478073 5.768706 6.509267 4.316301 2.501811 24 H 3.936812 4.932353 5.928677 4.387830 2.073929 25 C 4.415030 5.452522 6.431388 4.789233 2.452123 26 C 5.483437 6.353997 7.393680 6.006918 3.665813 27 C 6.471747 7.249425 8.267339 7.006536 4.817069 28 C 6.568725 7.355241 8.290781 6.999549 5.058285 29 C 5.704144 6.588180 7.441816 5.985393 4.259613 30 C 4.559960 5.595694 6.465128 4.783847 2.901570 31 H 4.086416 5.207212 5.959743 4.100897 2.615810 32 H 6.133483 6.977351 7.729127 6.312232 4.913413 33 H 7.517159 8.229566 9.138920 7.955122 6.114177 34 H 7.365062 8.059656 9.100218 7.965619 5.756101 35 H 5.771652 6.586045 7.653331 6.356793 3.978924 36 H 3.414494 3.879506 4.964710 4.301490 2.753003 37 H 3.869024 3.397578 4.295072 4.953981 4.591997 38 F 4.423553 3.201107 3.281408 5.244171 6.266818 39 F 4.163301 2.797617 2.508612 4.835910 6.284901 40 F 4.756105 3.620888 3.959969 5.720509 6.327978 11 12 13 14 15 11 C 0.000000 12 C 1.536347 0.000000 13 C 2.575345 1.530301 0.000000 14 N 3.844992 2.455469 1.461043 0.000000 15 C 5.005625 3.778407 2.433491 1.458717 0.000000 16 H 5.900271 4.549490 3.372307 2.095432 1.094881 17 H 5.188435 4.124715 2.732259 2.094944 1.096684 18 H 5.221099 4.152152 2.725605 2.165048 1.106556 19 H 4.094617 2.630355 2.031825 1.019231 2.032970 20 H 2.800604 2.162311 1.099801 2.075565 2.667033 21 H 2.836871 2.176823 1.106080 2.147450 2.708942 22 H 2.150653 1.098604 2.167385 2.735778 4.091402 23 H 2.146368 1.095254 2.150513 2.646280 4.027786 24 H 1.099181 2.156782 2.795023 4.109173 5.117179 25 C 1.520719 2.556078 3.143048 4.495546 5.448707 26 C 2.537343 3.482998 3.522420 4.938328 5.574389 27 C 3.824575 4.679723 4.606733 5.923419 6.398624 28 C 4.328624 5.114083 5.254168 6.461163 7.041190 29 C 3.821002 4.535833 5.010761 6.134227 6.947311 30 C 2.536884 3.288780 4.035629 5.187483 6.193576 31 H 2.729637 3.278351 4.317639 5.295434 6.457624 32 H 4.687069 5.297861 5.855511 6.857965 7.696279 33 H 5.415198 6.163342 6.222323 7.371533 7.845013 34 H 4.689993 5.514002 5.228690 6.517142 6.793890 35 H 2.736057 3.619053 3.423361 4.849132 5.354215 36 H 2.631298 4.134527 4.893300 6.274542 7.240746 37 H 4.958895 6.430761 7.298599 8.634857 9.626494 38 F 7.194388 8.552892 9.751127 10.969010 12.164802 39 F 7.350534 8.521988 9.776002 10.843051 12.086062 40 F 7.036625 8.400575 9.426540 10.658126 11.741880 16 17 18 19 20 16 H 0.000000 17 H 1.769066 0.000000 18 H 1.784030 1.776775 0.000000 19 H 2.346634 2.935093 2.493237 0.000000 20 H 3.670556 2.500398 3.039184 2.922571 0.000000 21 H 3.699488 3.112803 2.531411 2.463102 1.765211 22 H 4.722083 4.677791 4.366079 2.477542 3.073649 23 H 4.659146 4.260539 4.646904 2.903327 2.505588 24 H 6.067972 5.063926 5.389304 4.593876 2.570170 25 C 6.402610 5.727398 5.350849 4.619654 3.484900 26 C 6.617344 5.696547 5.302552 5.227263 3.581471 27 C 7.415769 6.594765 5.913672 6.100551 4.758009 28 C 7.973838 7.419843 6.516398 6.422668 5.646336 29 C 7.802517 7.448892 6.560005 5.943284 5.588753 30 C 7.044858 6.664167 6.011350 5.040785 4.627922 31 H 7.205269 7.007349 6.398763 5.014043 5.020519 32 H 8.474448 8.290404 7.288793 6.533179 6.529683 33 H 8.752018 8.242222 7.217146 7.294763 6.615876 34 H 7.829264 6.879441 6.224210 6.784546 5.224404 35 H 6.437593 5.268263 5.156992 5.339256 3.146606 36 H 8.230025 7.172252 7.363302 6.663667 4.682909 37 H 10.599590 9.480401 9.795464 9.027397 7.012743 38 F 13.043898 12.189403 12.378519 11.145231 9.704130 39 F 12.882058 12.032473 12.486491 11.080509 9.646300 40 F 12.651441 11.573610 12.027784 11.025335 9.139434 21 22 23 24 25 21 H 0.000000 22 H 2.526581 0.000000 23 H 3.073014 1.765068 0.000000 24 H 3.154438 3.054769 2.485543 0.000000 25 C 2.823470 2.774610 3.476003 2.152151 0.000000 26 C 2.951978 3.888513 4.407697 2.636376 1.399923 27 C 3.803410 4.883848 5.677877 4.023432 2.429989 28 C 4.420598 5.022861 6.149748 4.813317 2.808372 29 C 4.337214 4.221246 5.523622 4.565478 2.426349 30 C 3.612098 3.016020 4.209020 3.410743 1.400846 31 H 4.096145 2.758953 4.037733 3.748379 2.152753 32 H 5.194846 4.803591 6.246860 5.517686 3.408143 33 H 5.317070 6.021054 7.212355 5.879871 3.894966 34 H 4.384875 5.813876 6.486024 4.703768 3.411231 35 H 3.006151 4.282374 4.401037 2.398204 2.156584 36 H 4.963978 4.742067 4.490827 2.227547 2.740362 37 H 7.421015 6.981921 6.592804 4.535589 5.072845 38 F 9.909791 8.792033 8.610042 7.134987 7.293056 39 F 10.168191 8.856840 8.302109 7.175965 7.877458 40 F 9.685128 8.897364 8.348173 6.650601 7.348720 26 27 28 29 30 26 C 0.000000 27 C 1.396248 0.000000 28 C 2.417422 1.395230 0.000000 29 C 2.784817 2.414105 1.396931 0.000000 30 C 2.412294 2.790331 2.420566 1.394497 0.000000 31 H 3.395866 3.876491 3.405383 2.155816 1.086240 32 H 3.871589 3.400141 2.156832 1.086800 2.151354 33 H 3.403309 2.156617 1.086599 2.158081 3.405223 34 H 2.153802 1.086725 2.157076 3.401497 3.877031 35 H 1.088441 2.153898 3.401590 3.873230 3.399908 36 H 2.935398 3.929331 4.599706 4.472111 3.636741 37 H 5.197486 5.880252 6.390089 6.282779 5.655928 38 F 7.790162 8.290505 8.318722 7.847669 7.325040 39 F 8.511846 9.302794 9.498821 8.930573 8.110885 40 F 7.635163 8.314706 8.697842 8.442167 7.780953 31 32 33 34 35 31 H 0.000000 32 H 2.479347 0.000000 33 H 4.303052 2.486669 0.000000 34 H 4.963164 4.301602 2.487872 0.000000 35 H 4.296059 4.959989 4.299617 2.475374 0.000000 36 H 4.061217 5.347632 5.536812 4.522710 2.891171 37 H 5.919050 6.960682 7.132812 6.301557 5.128104 38 F 7.195592 8.124333 8.920506 8.872497 8.028967 39 F 7.854554 9.308988 10.261980 9.935657 8.587423 40 F 7.822047 8.966802 9.392217 8.750590 7.573282 36 37 38 39 40 36 H 0.000000 37 H 2.458125 0.000000 38 F 5.249671 3.325613 0.000000 39 F 5.698138 3.936511 2.170670 0.000000 40 F 4.800164 2.479807 2.171647 2.181821 0.000000 Stoichiometry C17H18F3NO Framework group C1[X(C17H18F3NO)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.925395 -0.182765 0.320101 2 6 0 3.465109 -0.409316 0.063739 3 6 0 2.506120 0.146519 0.910019 4 6 0 1.144938 -0.011050 0.649707 5 6 0 0.736218 -0.738979 -0.475374 6 6 0 1.700884 -1.295770 -1.330802 7 6 0 3.051724 -1.130762 -1.063529 8 1 0 3.791285 -1.572403 -1.723604 9 1 0 1.363276 -1.861988 -2.192841 10 8 0 -0.558256 -0.979864 -0.828677 11 6 0 -1.639213 -0.568141 0.029199 12 6 0 -2.832942 -1.425629 -0.418111 13 6 0 -4.078129 -1.275029 0.458617 14 7 0 -5.115631 -2.210845 0.031436 15 6 0 -6.336111 -2.105872 0.823436 16 1 0 -7.095130 -2.781107 0.415132 17 1 0 -6.128831 -2.422187 1.852851 18 1 0 -6.766181 -1.087309 0.868567 19 1 0 -5.338408 -2.027773 -0.946156 20 1 0 -3.824762 -1.516890 1.501148 21 1 0 -4.422187 -0.223822 0.458541 22 1 0 -3.072694 -1.166144 -1.458360 23 1 0 -2.520075 -2.475223 -0.411274 24 1 0 -1.386704 -0.829259 1.066626 25 6 0 -1.898123 0.927295 -0.066829 26 6 0 -2.238835 1.665599 1.072736 27 6 0 -2.522340 3.029601 0.979837 28 6 0 -2.460053 3.672296 -0.256986 29 6 0 -2.114082 2.944370 -1.397970 30 6 0 -1.837129 1.580861 -1.304367 31 1 0 -1.555354 1.018801 -2.190148 32 1 0 -2.056670 3.440771 -2.363073 33 1 0 -2.673839 4.735050 -0.331456 34 1 0 -2.783625 3.589123 1.874061 35 1 0 -2.280839 1.171137 2.041470 36 1 0 0.421595 0.448311 1.311237 37 1 0 2.819792 0.707580 1.784320 38 9 0 5.390734 0.922203 -0.314228 39 9 0 5.681049 -1.219436 -0.111977 40 9 0 5.188688 -0.010679 1.636402 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4803117 0.1153059 0.1021034 Standard basis: 6-31G(d) (6D, 7F) There are 366 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 688 primitive gaussians, 366 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1745.6718287555 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 4.08D-04 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-13362/379055/Gau-16304.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. SCF Done: E(RB3LYP) = -1088.14219133 A.U. after 1 cycles NFock= 1 Conv=0.41D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 366 NBasis= 366 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 366 NOA= 81 NOB= 81 NVA= 285 NVB= 285 **** Warning!!: The largest alpha MO coefficient is 0.11177209D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 41 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 2.31D-14 1.00D-09 XBig12= 1.77D+02 6.54D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 2.31D-14 1.00D-09 XBig12= 3.61D+01 1.23D+00. 120 vectors produced by pass 2 Test12= 2.31D-14 1.00D-09 XBig12= 3.05D-01 6.03D-02. 120 vectors produced by pass 3 Test12= 2.31D-14 1.00D-09 XBig12= 2.24D-03 4.27D-03. 120 vectors produced by pass 4 Test12= 2.31D-14 1.00D-09 XBig12= 5.11D-06 1.76D-04. 86 vectors produced by pass 5 Test12= 2.31D-14 1.00D-09 XBig12= 4.45D-09 5.84D-06. 13 vectors produced by pass 6 Test12= 2.31D-14 1.00D-09 XBig12= 4.12D-12 1.73D-07. 3 vectors produced by pass 7 Test12= 2.31D-14 1.00D-09 XBig12= 3.54D-15 4.10D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 702 with 123 vectors. Isotropic polarizability for W= 0.000000 183.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.71479 -24.71414 -24.70746 -19.18544 -14.32068 Alpha occ. eigenvalues -- -10.42199 -10.26031 -10.25984 -10.21237 -10.20509 Alpha occ. eigenvalues -- -10.20475 -10.20383 -10.20361 -10.20328 -10.20059 Alpha occ. eigenvalues -- -10.19956 -10.19866 -10.19795 -10.19707 -10.19675 Alpha occ. eigenvalues -- -10.19452 -10.19203 -1.28906 -1.20443 -1.19845 Alpha occ. eigenvalues -- -1.07164 -0.90387 -0.86945 -0.86198 -0.80782 Alpha occ. eigenvalues -- -0.76856 -0.75833 -0.75263 -0.74945 -0.70355 Alpha occ. eigenvalues -- -0.67548 -0.64766 -0.62581 -0.62167 -0.61184 Alpha occ. eigenvalues -- -0.60694 -0.58004 -0.56738 -0.56583 -0.55907 Alpha occ. eigenvalues -- -0.53817 -0.52425 -0.49258 -0.48357 -0.47679 Alpha occ. eigenvalues -- -0.46268 -0.45444 -0.44937 -0.44763 -0.44403 Alpha occ. eigenvalues -- -0.44239 -0.44028 -0.43377 -0.42797 -0.42416 Alpha occ. eigenvalues -- -0.41403 -0.40843 -0.40564 -0.39621 -0.39080 Alpha occ. eigenvalues -- -0.38638 -0.37671 -0.36988 -0.36669 -0.36138 Alpha occ. eigenvalues -- -0.35506 -0.35272 -0.35080 -0.34523 -0.32960 Alpha occ. eigenvalues -- -0.32189 -0.26265 -0.25907 -0.25343 -0.23172 Alpha occ. eigenvalues -- -0.22293 Alpha virt. eigenvalues -- -0.01662 -0.01233 -0.00855 -0.00709 0.08074 Alpha virt. eigenvalues -- 0.08279 0.09369 0.09900 0.11692 0.12197 Alpha virt. eigenvalues -- 0.13074 0.13617 0.14099 0.14246 0.14886 Alpha virt. eigenvalues -- 0.15139 0.15377 0.15723 0.16070 0.17116 Alpha virt. eigenvalues -- 0.17788 0.17836 0.18581 0.19299 0.20728 Alpha virt. eigenvalues -- 0.21677 0.21839 0.22408 0.22893 0.23214 Alpha virt. eigenvalues -- 0.24473 0.24890 0.25510 0.27207 0.28877 Alpha virt. eigenvalues -- 0.29750 0.30373 0.31507 0.32553 0.32939 Alpha virt. eigenvalues -- 0.35148 0.36545 0.37239 0.45039 0.47590 Alpha virt. eigenvalues -- 0.48133 0.49439 0.49777 0.50396 0.50693 Alpha virt. eigenvalues -- 0.51549 0.51707 0.53551 0.54062 0.54488 Alpha virt. eigenvalues -- 0.54964 0.55088 0.56031 0.56704 0.57742 Alpha virt. eigenvalues -- 0.57919 0.58101 0.58619 0.59024 0.59775 Alpha virt. eigenvalues -- 0.60062 0.60578 0.60656 0.61064 0.61339 Alpha virt. eigenvalues -- 0.62784 0.63969 0.64596 0.64924 0.66162 Alpha virt. eigenvalues -- 0.66624 0.67825 0.69032 0.72134 0.73261 Alpha virt. eigenvalues -- 0.73403 0.73942 0.76191 0.76672 0.77779 Alpha virt. eigenvalues -- 0.78243 0.81081 0.81467 0.82455 0.82808 Alpha virt. eigenvalues -- 0.83382 0.83635 0.83959 0.84906 0.85852 Alpha virt. eigenvalues -- 0.86754 0.87325 0.87978 0.88545 0.90245 Alpha virt. eigenvalues -- 0.90571 0.91313 0.93247 0.93536 0.93782 Alpha virt. eigenvalues -- 0.95028 0.95711 0.96206 0.96894 0.97702 Alpha virt. eigenvalues -- 0.98014 0.98984 0.99720 1.01162 1.03939 Alpha virt. eigenvalues -- 1.04674 1.06990 1.08188 1.08945 1.09728 Alpha virt. eigenvalues -- 1.10914 1.12291 1.13758 1.14342 1.14813 Alpha virt. eigenvalues -- 1.16502 1.16683 1.17424 1.19327 1.19913 Alpha virt. eigenvalues -- 1.22204 1.23412 1.25404 1.26116 1.30684 Alpha virt. eigenvalues -- 1.32829 1.34038 1.34341 1.35531 1.37570 Alpha virt. eigenvalues -- 1.38221 1.39222 1.39348 1.40115 1.41114 Alpha virt. eigenvalues -- 1.41852 1.42661 1.43662 1.45121 1.46144 Alpha virt. eigenvalues -- 1.46820 1.47530 1.47740 1.48115 1.49752 Alpha virt. eigenvalues -- 1.50255 1.50532 1.54356 1.56005 1.58750 Alpha virt. eigenvalues -- 1.63965 1.65659 1.66287 1.67854 1.71031 Alpha virt. eigenvalues -- 1.72637 1.73196 1.74310 1.76437 1.77087 Alpha virt. eigenvalues -- 1.79097 1.80179 1.80785 1.84886 1.85245 Alpha virt. eigenvalues -- 1.86347 1.86670 1.87647 1.88787 1.89398 Alpha virt. eigenvalues -- 1.90680 1.92314 1.93471 1.94191 1.95078 Alpha virt. eigenvalues -- 1.95560 1.96395 1.97197 1.97557 1.98756 Alpha virt. eigenvalues -- 2.00313 2.00445 2.01298 2.02960 2.04054 Alpha virt. eigenvalues -- 2.04686 2.05567 2.06362 2.07658 2.07974 Alpha virt. eigenvalues -- 2.08719 2.09220 2.09984 2.12116 2.13577 Alpha virt. eigenvalues -- 2.13621 2.14126 2.14702 2.15304 2.16026 Alpha virt. eigenvalues -- 2.16795 2.17555 2.20730 2.22387 2.22779 Alpha virt. eigenvalues -- 2.25617 2.26379 2.28871 2.29982 2.30798 Alpha virt. eigenvalues -- 2.31144 2.32296 2.34150 2.37962 2.38904 Alpha virt. eigenvalues -- 2.39320 2.44873 2.46243 2.48521 2.50497 Alpha virt. eigenvalues -- 2.52296 2.53525 2.57949 2.58597 2.60928 Alpha virt. eigenvalues -- 2.62533 2.63207 2.64720 2.65091 2.66717 Alpha virt. eigenvalues -- 2.69189 2.71547 2.72267 2.73724 2.75105 Alpha virt. eigenvalues -- 2.76881 2.77697 2.79173 2.79893 2.81857 Alpha virt. eigenvalues -- 2.84606 2.88106 2.90734 2.94366 3.01779 Alpha virt. eigenvalues -- 3.03723 3.04910 3.06012 3.06762 3.10376 Alpha virt. eigenvalues -- 3.22851 3.40110 3.42867 3.90225 4.08141 Alpha virt. eigenvalues -- 4.08359 4.09289 4.10610 4.11912 4.16509 Alpha virt. eigenvalues -- 4.19440 4.24765 4.26618 4.31241 4.34050 Alpha virt. eigenvalues -- 4.34727 4.39203 4.44057 4.46080 4.53628 Alpha virt. eigenvalues -- 4.59251 4.63725 4.70888 4.78577 5.49726 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.127238 0.301769 -0.027234 0.005050 -0.000040 0.004682 2 C 0.301769 5.063105 0.493327 -0.026241 -0.035569 -0.026912 3 C -0.027234 0.493327 5.007975 0.463455 -0.003214 -0.036685 4 C 0.005050 -0.026241 0.463455 5.105577 0.473650 -0.066214 5 C -0.000040 -0.035569 -0.003214 0.473650 4.504705 0.530999 6 C 0.004682 -0.026912 -0.036685 -0.066214 0.530999 5.014265 7 C -0.027140 0.480530 -0.059694 -0.038041 -0.014781 0.496754 8 H -0.005862 -0.047409 0.005295 0.000286 0.004054 -0.036453 9 H -0.000091 0.004362 0.000229 0.007182 -0.037381 0.347726 10 O 0.000000 0.000118 0.003759 -0.056274 0.257154 -0.052138 11 C 0.000000 -0.000002 0.000345 -0.004014 -0.026765 0.003719 12 C 0.000000 0.000000 -0.000006 0.000483 0.003479 -0.000301 13 C 0.000000 0.000000 0.000000 0.000009 -0.000057 0.000002 14 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 -0.000002 -0.000002 0.000000 21 H 0.000000 0.000000 0.000000 0.000001 0.000004 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 -0.000104 0.000006 23 H 0.000000 0.000000 0.000000 0.000017 0.000106 -0.000043 24 H 0.000000 -0.000009 -0.000300 0.006312 -0.004225 0.000415 25 C 0.000000 0.000004 0.000041 0.000005 -0.002513 -0.000263 26 C 0.000000 0.000001 0.000049 -0.002242 -0.000180 -0.000018 27 C 0.000000 0.000000 0.000001 -0.000095 -0.000010 0.000000 28 C 0.000000 0.000000 0.000000 0.000023 0.000007 0.000000 29 C 0.000000 0.000000 0.000000 -0.000033 -0.000111 -0.000005 30 C 0.000000 0.000003 -0.000053 0.000291 0.000598 -0.000072 31 H 0.000000 0.000001 -0.000005 -0.000011 0.000383 -0.000118 32 H 0.000000 0.000000 0.000000 -0.000001 0.000001 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 35 H 0.000000 0.000000 -0.000004 -0.000254 0.000019 0.000000 36 H -0.000108 0.003841 -0.035856 0.348746 -0.042966 0.004405 37 H -0.006107 -0.045526 0.355790 -0.033958 0.003087 0.000598 38 F 0.290260 -0.054695 -0.000307 0.000012 -0.000006 0.000028 39 F 0.279091 -0.050551 0.003075 -0.000028 -0.000008 0.000585 40 F 0.280281 -0.050970 0.004412 0.000620 -0.000006 -0.000028 7 8 9 10 11 12 1 C -0.027140 -0.005862 -0.000091 0.000000 0.000000 0.000000 2 C 0.480530 -0.047409 0.004362 0.000118 -0.000002 0.000000 3 C -0.059694 0.005295 0.000229 0.003759 0.000345 -0.000006 4 C -0.038041 0.000286 0.007182 -0.056274 -0.004014 0.000483 5 C -0.014781 0.004054 -0.037381 0.257154 -0.026765 0.003479 6 C 0.496754 -0.036453 0.347726 -0.052138 0.003719 -0.000301 7 C 4.991372 0.358545 -0.040530 0.003460 -0.000135 0.000003 8 H 0.358545 0.567550 -0.005961 -0.000056 0.000002 0.000000 9 H -0.040530 -0.005961 0.579683 0.000080 -0.000269 -0.000004 10 O 0.003460 -0.000056 0.000080 8.321362 0.179162 -0.042164 11 C -0.000135 0.000002 -0.000269 0.179162 4.959732 0.358063 12 C 0.000003 0.000000 -0.000004 -0.042164 0.358063 5.097712 13 C 0.000000 0.000000 0.000001 0.002640 -0.034002 0.357579 14 N 0.000000 0.000000 0.000000 -0.000020 0.002932 -0.042920 15 C 0.000000 0.000000 0.000000 0.000000 -0.000135 0.004467 16 H 0.000000 0.000000 0.000000 0.000000 0.000001 -0.000202 17 H 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000083 18 H 0.000000 0.000000 0.000000 0.000000 0.000021 0.000005 19 H 0.000000 0.000000 0.000000 0.000000 -0.000076 -0.003720 20 H 0.000000 0.000000 0.000000 -0.000012 -0.003632 -0.032534 21 H 0.000000 0.000000 0.000000 -0.000021 -0.001815 -0.042992 22 H 0.000000 0.000000 0.000011 -0.000014 -0.029511 0.361510 23 H 0.000000 0.000000 0.000020 0.002383 -0.027862 0.356029 24 H -0.000004 0.000000 0.000036 -0.037181 0.359790 -0.045576 25 C -0.000003 0.000000 0.000007 -0.042008 0.317591 -0.042195 26 C 0.000000 0.000000 0.000000 0.001928 -0.046104 -0.000305 27 C 0.000000 0.000000 0.000000 -0.000059 0.005346 -0.000189 28 C 0.000000 0.000000 0.000000 -0.000005 0.000373 0.000021 29 C 0.000000 0.000000 0.000000 0.000404 0.005344 0.000026 30 C -0.000001 0.000000 0.000002 -0.001496 -0.048925 -0.008757 31 H 0.000000 0.000000 0.000046 0.008465 -0.010782 0.000126 32 H 0.000000 0.000000 0.000000 0.000001 -0.000160 -0.000001 33 H 0.000000 0.000000 0.000000 0.000000 0.000007 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 -0.000148 0.000002 35 H 0.000000 0.000000 0.000000 0.000032 -0.009113 0.000071 36 H 0.000672 0.000014 -0.000159 -0.006778 0.003278 0.000227 37 H 0.004965 -0.000181 0.000016 -0.000046 -0.000002 0.000000 38 F -0.000024 0.000203 0.000000 0.000000 0.000000 0.000000 39 F 0.004179 0.006903 0.000001 0.000000 0.000000 0.000000 40 F 0.003135 0.000097 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000009 0.000000 0.000000 0.000000 0.000000 0.000000 5 C -0.000057 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.002640 -0.000020 0.000000 0.000000 0.000000 0.000000 11 C -0.034002 0.002932 -0.000135 0.000001 -0.000002 0.000021 12 C 0.357579 -0.042920 0.004467 -0.000202 0.000083 0.000005 13 C 4.930456 0.317029 -0.051671 0.005325 -0.004093 -0.006614 14 N 0.317029 6.851139 0.324436 -0.033133 -0.043015 -0.047790 15 C -0.051671 0.324436 4.949667 0.380464 0.383277 0.357619 16 H 0.005325 -0.033133 0.380464 0.565483 -0.025917 -0.038673 17 H -0.004093 -0.043015 0.383277 -0.025917 0.573638 -0.047320 18 H -0.006614 -0.047790 0.357619 -0.038673 -0.047320 0.655595 19 H -0.042575 0.306892 -0.041123 -0.003515 0.006356 -0.004410 20 H 0.371282 -0.047166 -0.002853 0.000052 0.007202 -0.002335 21 H 0.354816 -0.048541 -0.004240 -0.000225 -0.001807 0.013208 22 H -0.035300 -0.003541 0.000009 0.000006 0.000008 -0.000029 23 H -0.034055 0.005086 0.000095 -0.000006 -0.000038 0.000041 24 H -0.002662 0.000006 0.000001 0.000000 -0.000002 0.000000 25 C -0.001904 0.000070 0.000005 0.000000 0.000000 -0.000004 26 C -0.000965 0.000049 0.000002 0.000000 0.000000 -0.000005 27 C -0.000090 0.000001 0.000000 0.000000 0.000000 0.000000 28 C 0.000012 0.000000 0.000000 0.000000 0.000000 0.000000 29 C -0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 30 C -0.000106 -0.000004 0.000000 0.000000 0.000000 0.000000 31 H 0.000058 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000200 0.000002 0.000000 0.000000 0.000000 0.000000 36 H 0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000009 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000300 4 C 0.000000 -0.000002 0.000001 0.000000 0.000017 0.006312 5 C 0.000000 -0.000002 0.000004 -0.000104 0.000106 -0.004225 6 C 0.000000 0.000000 0.000000 0.000006 -0.000043 0.000415 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000004 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000011 0.000020 0.000036 10 O 0.000000 -0.000012 -0.000021 -0.000014 0.002383 -0.037181 11 C -0.000076 -0.003632 -0.001815 -0.029511 -0.027862 0.359790 12 C -0.003720 -0.032534 -0.042992 0.361510 0.356029 -0.045576 13 C -0.042575 0.371282 0.354816 -0.035300 -0.034055 -0.002662 14 N 0.306892 -0.047166 -0.048541 -0.003541 0.005086 0.000006 15 C -0.041123 -0.002853 -0.004240 0.000009 0.000095 0.000001 16 H -0.003515 0.000052 -0.000225 0.000006 -0.000006 0.000000 17 H 0.006356 0.007202 -0.001807 0.000008 -0.000038 -0.000002 18 H -0.004410 -0.002335 0.013208 -0.000029 0.000041 0.000000 19 H 0.481797 0.007474 -0.005283 0.005615 -0.000850 0.000011 20 H 0.007474 0.618120 -0.054280 0.005661 -0.006721 0.005285 21 H -0.005283 -0.054280 0.654284 -0.006240 0.006373 -0.000251 22 H 0.005615 0.005661 -0.006240 0.592386 -0.034497 0.006219 23 H -0.000850 -0.006721 0.006373 -0.034497 0.565718 -0.004974 24 H 0.000011 0.005285 -0.000251 0.006219 -0.004974 0.636025 25 C -0.000005 -0.001237 0.006563 -0.011315 0.005551 -0.066342 26 C 0.000006 0.000611 0.003084 0.000145 -0.000103 -0.005562 27 C 0.000000 0.000012 0.000049 0.000008 0.000003 0.000127 28 C 0.000000 0.000000 -0.000033 -0.000008 0.000000 -0.000011 29 C 0.000000 -0.000001 -0.000064 -0.000059 0.000002 -0.000095 30 C -0.000002 0.000035 0.000555 0.005393 0.000062 0.007167 31 H -0.000001 0.000000 0.000008 0.001799 -0.000076 0.000316 32 H 0.000000 0.000000 0.000000 0.000003 0.000000 0.000003 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 -0.000001 -0.000001 0.000000 0.000000 -0.000003 35 H 0.000000 0.000547 0.000038 0.000025 -0.000029 0.007003 36 H 0.000000 -0.000009 0.000001 -0.000002 -0.000008 0.001488 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000009 38 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000004 0.000001 0.000000 0.000000 0.000000 0.000003 3 C 0.000041 0.000049 0.000001 0.000000 0.000000 -0.000053 4 C 0.000005 -0.002242 -0.000095 0.000023 -0.000033 0.000291 5 C -0.002513 -0.000180 -0.000010 0.000007 -0.000111 0.000598 6 C -0.000263 -0.000018 0.000000 0.000000 -0.000005 -0.000072 7 C -0.000003 0.000000 0.000000 0.000000 0.000000 -0.000001 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000007 0.000000 0.000000 0.000000 0.000000 0.000002 10 O -0.042008 0.001928 -0.000059 -0.000005 0.000404 -0.001496 11 C 0.317591 -0.046104 0.005346 0.000373 0.005344 -0.048925 12 C -0.042195 -0.000305 -0.000189 0.000021 0.000026 -0.008757 13 C -0.001904 -0.000965 -0.000090 0.000012 -0.000004 -0.000106 14 N 0.000070 0.000049 0.000001 0.000000 0.000000 -0.000004 15 C 0.000005 0.000002 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H -0.000004 -0.000005 0.000000 0.000000 0.000000 0.000000 19 H -0.000005 0.000006 0.000000 0.000000 0.000000 -0.000002 20 H -0.001237 0.000611 0.000012 0.000000 -0.000001 0.000035 21 H 0.006563 0.003084 0.000049 -0.000033 -0.000064 0.000555 22 H -0.011315 0.000145 0.000008 -0.000008 -0.000059 0.005393 23 H 0.005551 -0.000103 0.000003 0.000000 0.000002 0.000062 24 H -0.066342 -0.005562 0.000127 -0.000011 -0.000095 0.007167 25 C 4.793404 0.524968 -0.017297 -0.035396 -0.019587 0.529179 26 C 0.524968 4.988257 0.522292 -0.036428 -0.043880 -0.052138 27 C -0.017297 0.522292 4.861630 0.551963 -0.026716 -0.043360 28 C -0.035396 -0.036428 0.551963 4.851594 0.545467 -0.034369 29 C -0.019587 -0.043880 -0.026716 0.545467 4.870020 0.519245 30 C 0.529179 -0.052138 -0.043360 -0.034369 0.519245 4.973559 31 H -0.044108 0.006105 0.000342 0.004539 -0.042664 0.355873 32 H 0.003673 0.000858 0.004569 -0.042807 0.358892 -0.040227 33 H 0.000690 0.004767 -0.042725 0.359881 -0.042618 0.004566 34 H 0.003697 -0.039658 0.357892 -0.042434 0.004621 0.000744 35 H -0.047632 0.354198 -0.043607 0.004695 0.000384 0.006071 36 H 0.002830 0.004853 0.000098 -0.000029 -0.000089 -0.000046 37 H -0.000006 -0.000005 0.000000 0.000000 0.000000 0.000000 38 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 32 33 34 35 36 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000108 2 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.003841 3 C -0.000005 0.000000 0.000000 0.000000 -0.000004 -0.035856 4 C -0.000011 -0.000001 0.000000 -0.000001 -0.000254 0.348746 5 C 0.000383 0.000001 0.000000 0.000000 0.000019 -0.042966 6 C -0.000118 0.000000 0.000000 0.000000 0.000000 0.004405 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000672 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000014 9 H 0.000046 0.000000 0.000000 0.000000 0.000000 -0.000159 10 O 0.008465 0.000001 0.000000 0.000000 0.000032 -0.006778 11 C -0.010782 -0.000160 0.000007 -0.000148 -0.009113 0.003278 12 C 0.000126 -0.000001 0.000000 0.000002 0.000071 0.000227 13 C 0.000058 0.000000 0.000000 -0.000002 0.000200 0.000004 14 N 0.000000 0.000000 0.000000 0.000000 0.000002 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 -0.000001 0.000547 -0.000009 21 H 0.000008 0.000000 0.000000 -0.000001 0.000038 0.000001 22 H 0.001799 0.000003 0.000000 0.000000 0.000025 -0.000002 23 H -0.000076 0.000000 0.000000 0.000000 -0.000029 -0.000008 24 H 0.000316 0.000003 0.000000 -0.000003 0.007003 0.001488 25 C -0.044108 0.003673 0.000690 0.003697 -0.047632 0.002830 26 C 0.006105 0.000858 0.004767 -0.039658 0.354198 0.004853 27 C 0.000342 0.004569 -0.042725 0.357892 -0.043607 0.000098 28 C 0.004539 -0.042807 0.359881 -0.042434 0.004695 -0.000029 29 C -0.042664 0.358892 -0.042618 0.004621 0.000384 -0.000089 30 C 0.355873 -0.040227 0.004566 0.000744 0.006071 -0.000046 31 H 0.579815 -0.005144 -0.000167 0.000016 -0.000164 -0.000003 32 H -0.005144 0.590199 -0.005468 -0.000181 0.000017 0.000000 33 H -0.000167 -0.005468 0.592199 -0.005498 -0.000178 0.000000 34 H 0.000016 -0.000181 -0.005498 0.591774 -0.005437 0.000001 35 H -0.000164 0.000017 -0.000178 -0.005437 0.603838 0.000587 36 H -0.000003 0.000000 0.000000 0.000001 0.000587 0.573037 37 H 0.000000 0.000000 0.000000 0.000000 -0.000001 -0.005386 38 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 38 39 40 1 C -0.006107 0.290260 0.279091 0.280281 2 C -0.045526 -0.054695 -0.050551 -0.050970 3 C 0.355790 -0.000307 0.003075 0.004412 4 C -0.033958 0.000012 -0.000028 0.000620 5 C 0.003087 -0.000006 -0.000008 -0.000006 6 C 0.000598 0.000028 0.000585 -0.000028 7 C 0.004965 -0.000024 0.004179 0.003135 8 H -0.000181 0.000203 0.006903 0.000097 9 H 0.000016 0.000000 0.000001 0.000000 10 O -0.000046 0.000000 0.000000 0.000000 11 C -0.000002 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 14 N 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 24 H 0.000009 0.000000 0.000000 0.000000 25 C -0.000006 0.000000 0.000000 0.000000 26 C -0.000005 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 29 C 0.000000 0.000000 0.000000 0.000000 30 C 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 35 H -0.000001 0.000000 0.000000 0.000000 36 H -0.005386 0.000000 0.000000 0.000000 37 H 0.565797 0.000199 0.000106 0.007655 38 F 0.000199 9.109794 -0.040444 -0.040213 39 F 0.000106 -0.040444 9.107368 -0.036306 40 F 0.007655 -0.040213 -0.036306 9.105283 Mulliken charges: 1 1 C 0.778211 2 C -0.009180 3 C -0.174393 4 C -0.184309 5 C 0.389692 6 C -0.184933 7 C -0.163262 8 H 0.152973 9 H 0.144994 10 O -0.542677 11 C 0.047748 12 C -0.278020 13 C -0.125314 14 N -0.541512 15 C -0.300020 16 H 0.150339 17 H 0.151630 18 H 0.120693 19 H 0.293410 20 H 0.134504 21 H 0.126808 22 H 0.141816 23 H 0.167776 24 H 0.136985 25 C 0.143538 26 C -0.184579 27 C -0.130187 28 C -0.127056 29 C -0.128477 30 C -0.173788 31 H 0.145352 32 H 0.135773 33 H 0.134543 34 H 0.134615 35 H 0.128692 36 H 0.147356 37 H 0.152995 38 F -0.264807 39 F -0.273973 40 F -0.273960 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.778211 2 C -0.009180 3 C -0.021398 4 C -0.036953 5 C 0.389692 6 C -0.039939 7 C -0.010289 10 O -0.542677 11 C 0.184734 12 C 0.031572 13 C 0.135999 14 N -0.248102 15 C 0.122641 25 C 0.143538 26 C -0.055887 27 C 0.004429 28 C 0.007487 29 C 0.007296 30 C -0.028436 38 F -0.264807 39 F -0.273973 40 F -0.273960 APT charges: 1 1 C 1.804559 2 C -0.318397 3 C 0.108895 4 C -0.202021 5 C 0.746056 6 C -0.188398 7 C 0.089451 8 H 0.044678 9 H 0.047095 10 O -1.067529 11 C 0.718397 12 C 0.027557 13 C 0.386322 14 N -0.528670 15 C 0.380723 16 H -0.041284 17 H -0.027369 18 H -0.101665 19 H 0.098656 20 H -0.048235 21 H -0.102730 22 H -0.027397 23 H -0.016849 24 H -0.070245 25 C -0.065830 26 C -0.066967 27 C 0.009541 28 C -0.020813 29 C 0.010340 30 C -0.063307 31 H 0.050394 32 H 0.012925 33 H 0.016269 34 H 0.013809 35 H 0.025458 36 H 0.052106 37 H 0.046333 38 F -0.603072 39 F -0.573256 40 F -0.555529 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.804559 2 C -0.318397 3 C 0.155228 4 C -0.149915 5 C 0.746056 6 C -0.141303 7 C 0.134128 10 O -1.067529 11 C 0.648152 12 C -0.016689 13 C 0.235357 14 N -0.430014 15 C 0.210405 25 C -0.065830 26 C -0.041509 27 C 0.023350 28 C -0.004544 29 C 0.023265 30 C -0.012912 38 F -0.603072 39 F -0.573256 40 F -0.555529 Electronic spatial extent (au): = 10104.5340 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.4308 Y= 1.1997 Z= -0.0588 Tot= 4.5907 Quadrupole moment (field-independent basis, Debye-Ang): XX= -136.5968 YY= -126.2283 ZZ= -118.6958 XY= -5.1458 XZ= -1.9267 YZ= 2.3845 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.4232 YY= 0.9453 ZZ= 8.4778 XY= -5.1458 XZ= -1.9267 YZ= 2.3845 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -52.0361 YYY= 35.1036 ZZZ= 0.4794 XYY= 30.5978 XXY= -7.1510 XXZ= -16.3519 XZZ= 20.5770 YZZ= -0.8448 YYZ= -3.3421 XYZ= 5.2327 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9721.3361 YYYY= -2177.5468 ZZZZ= -711.9242 XXXY= 110.1088 XXXZ= 39.6151 YYYX= -147.7373 YYYZ= -0.6069 ZZZX= 34.8275 ZZZY= 9.7094 XXYY= -1990.3089 XXZZ= -1643.5746 YYZZ= -455.5301 XXYZ= 51.3477 YYXZ= 11.4923 ZZXY= -4.3622 N-N= 1.745671828755D+03 E-N=-6.034500514904D+03 KE= 1.078661464445D+03 Exact polarizability: 214.833 -8.700 173.487 -7.673 15.265 163.341 Approx polarizability: 270.220 -14.740 263.450 -9.371 35.997 292.751 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0006 -0.0004 0.0002 3.2525 5.4304 7.1958 Low frequencies --- 20.2891 21.6460 38.3223 Diagonal vibrational polarizability: 43.6539487 19.0236262 30.5755605 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 20.2829 21.5788 38.3033 Red. masses -- 10.2205 7.6312 3.7231 Frc consts -- 0.0025 0.0021 0.0032 IR Inten -- 0.0413 0.0329 0.1722 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.02 0.02 -0.09 0.05 0.05 -0.02 -0.02 2 6 0.01 0.00 0.00 0.01 -0.03 0.00 0.05 -0.01 0.00 3 6 0.02 0.07 -0.05 0.02 0.01 -0.02 0.06 0.06 -0.03 4 6 0.01 0.11 -0.08 0.02 0.07 -0.05 0.06 0.07 -0.01 5 6 0.01 0.09 -0.06 0.01 0.08 -0.06 0.04 0.01 0.04 6 6 0.01 0.02 -0.02 0.01 0.05 -0.04 0.02 -0.06 0.06 7 6 0.01 -0.02 0.01 0.01 0.00 -0.01 0.02 -0.06 0.04 8 1 0.01 -0.08 0.05 0.01 -0.03 0.00 0.01 -0.12 0.06 9 1 0.01 0.01 -0.01 0.01 0.06 -0.05 0.00 -0.10 0.10 10 8 0.01 0.13 -0.08 0.01 0.12 -0.08 0.03 0.02 0.05 11 6 0.02 0.07 -0.05 0.02 0.09 -0.05 0.03 0.00 0.06 12 6 0.04 0.04 -0.05 0.03 0.04 -0.01 0.05 -0.03 0.07 13 6 0.05 -0.04 -0.01 0.07 -0.02 0.05 -0.01 0.06 -0.03 14 7 0.08 -0.08 -0.01 0.10 -0.08 0.11 0.02 0.02 -0.03 15 6 0.10 -0.16 0.03 0.14 -0.14 0.18 -0.07 0.15 -0.18 16 1 0.12 -0.18 0.03 0.15 -0.18 0.23 -0.04 0.11 -0.18 17 1 0.15 -0.18 0.02 0.21 -0.13 0.17 -0.20 0.29 -0.12 18 1 0.06 -0.18 0.07 0.08 -0.17 0.21 -0.06 0.16 -0.37 19 1 0.05 -0.06 0.00 0.03 -0.09 0.13 0.14 -0.10 -0.08 20 1 0.09 -0.05 -0.03 0.13 0.00 0.04 -0.10 0.16 0.01 21 1 0.00 -0.05 0.02 0.02 -0.04 0.06 -0.01 0.06 -0.16 22 1 0.00 0.06 -0.03 -0.02 0.03 0.01 0.13 -0.12 0.04 23 1 0.08 0.05 -0.09 0.08 0.05 -0.02 0.05 -0.03 0.19 24 1 0.05 0.05 -0.06 0.06 0.11 -0.06 0.05 0.03 0.06 25 6 -0.04 0.06 0.00 -0.04 0.08 -0.06 -0.02 -0.01 0.04 26 6 -0.06 0.01 0.02 -0.04 0.08 -0.06 0.00 0.00 0.04 27 6 -0.11 0.01 0.07 -0.09 0.07 -0.07 -0.08 -0.02 0.02 28 6 -0.15 0.05 0.09 -0.15 0.05 -0.08 -0.18 -0.04 0.01 29 6 -0.13 0.10 0.06 -0.15 0.05 -0.08 -0.19 -0.05 0.01 30 6 -0.07 0.10 0.02 -0.10 0.06 -0.07 -0.11 -0.03 0.03 31 1 -0.06 0.14 0.00 -0.10 0.06 -0.07 -0.12 -0.04 0.02 32 1 -0.15 0.13 0.08 -0.20 0.04 -0.09 -0.26 -0.07 -0.01 33 1 -0.19 0.04 0.12 -0.20 0.04 -0.09 -0.24 -0.06 -0.01 34 1 -0.13 -0.03 0.09 -0.09 0.07 -0.07 -0.07 -0.01 0.02 35 1 -0.03 -0.02 0.01 0.01 0.09 -0.05 0.06 0.02 0.05 36 1 0.02 0.17 -0.11 0.02 0.10 -0.07 0.07 0.12 -0.03 37 1 0.02 0.09 -0.06 0.02 0.00 -0.01 0.08 0.10 -0.06 38 9 0.16 -0.28 -0.23 0.04 0.01 0.24 0.05 -0.01 -0.01 39 9 -0.06 -0.25 0.31 0.01 -0.03 -0.11 0.04 -0.01 -0.06 40 9 -0.03 0.21 -0.01 0.00 -0.31 0.08 0.07 -0.05 -0.02 4 5 6 A A A Frequencies -- 43.7330 52.8215 59.5776 Red. masses -- 3.8281 3.5534 3.8458 Frc consts -- 0.0043 0.0058 0.0080 IR Inten -- 0.0458 0.1665 0.6354 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.02 0.02 0.02 -0.01 0.02 0.03 2 6 0.00 0.02 0.01 -0.01 0.00 -0.01 0.00 0.01 -0.03 3 6 0.00 -0.13 0.10 -0.03 0.10 -0.09 -0.03 0.00 -0.05 4 6 0.00 -0.13 0.09 -0.02 0.09 -0.11 -0.02 -0.01 -0.09 5 6 0.01 0.01 -0.01 0.00 -0.02 -0.05 0.02 -0.02 -0.09 6 6 0.02 0.17 -0.10 0.01 -0.12 0.04 0.04 -0.01 -0.07 7 6 0.01 0.17 -0.09 0.01 -0.12 0.06 0.04 0.01 -0.04 8 1 0.02 0.29 -0.16 0.02 -0.20 0.13 0.06 0.02 -0.02 9 1 0.02 0.28 -0.18 0.03 -0.21 0.09 0.07 -0.01 -0.08 10 8 0.01 0.00 -0.01 0.00 -0.02 -0.06 0.02 -0.03 -0.11 11 6 0.01 -0.02 -0.01 0.00 -0.02 -0.05 0.03 -0.05 -0.08 12 6 0.01 -0.02 0.00 -0.01 0.00 -0.05 0.01 -0.04 -0.04 13 6 0.01 0.01 0.00 0.03 -0.04 0.01 0.03 0.08 -0.03 14 7 -0.01 0.03 0.02 -0.04 0.06 -0.05 0.00 0.02 0.14 15 6 -0.01 0.07 0.01 0.02 0.01 0.04 0.01 0.24 0.12 16 1 -0.03 0.09 0.02 -0.04 0.10 -0.01 -0.02 0.18 0.27 17 1 -0.02 0.08 0.02 0.07 -0.15 -0.02 0.00 0.45 0.19 18 1 0.02 0.09 0.00 0.07 0.02 0.21 0.05 0.26 -0.09 19 1 -0.01 0.02 0.01 -0.09 0.21 -0.01 0.01 -0.16 0.11 20 1 0.01 0.01 0.00 0.06 -0.17 -0.03 0.06 0.23 -0.01 21 1 0.04 0.02 -0.01 0.08 -0.02 0.14 0.03 0.08 -0.18 22 1 0.01 -0.04 0.00 -0.05 0.05 -0.03 0.02 -0.09 -0.06 23 1 0.00 -0.03 0.02 -0.01 0.00 -0.12 -0.03 -0.05 0.02 24 1 0.01 -0.02 -0.01 0.01 -0.04 -0.05 0.06 -0.07 -0.09 25 6 0.00 -0.02 -0.01 0.01 -0.02 -0.02 0.02 -0.05 -0.04 26 6 0.14 0.02 0.00 0.17 -0.01 0.03 -0.05 -0.11 -0.02 27 6 0.13 0.01 -0.01 0.20 -0.01 0.07 -0.09 -0.12 0.03 28 6 -0.03 -0.03 -0.04 0.05 -0.01 0.06 -0.05 -0.06 0.06 29 6 -0.17 -0.07 -0.06 -0.12 -0.02 0.01 0.02 0.00 0.05 30 6 -0.15 -0.06 -0.04 -0.14 -0.02 -0.02 0.06 0.00 0.00 31 1 -0.26 -0.09 -0.06 -0.26 -0.03 -0.06 0.11 0.05 -0.02 32 1 -0.29 -0.10 -0.08 -0.23 -0.02 0.00 0.05 0.05 0.07 33 1 -0.04 -0.03 -0.05 0.07 0.00 0.09 -0.08 -0.07 0.10 34 1 0.24 0.05 0.01 0.33 0.00 0.10 -0.15 -0.17 0.04 35 1 0.25 0.05 0.03 0.28 -0.02 0.03 -0.08 -0.16 -0.04 36 1 0.00 -0.25 0.17 -0.03 0.17 -0.17 -0.03 -0.02 -0.11 37 1 -0.01 -0.25 0.18 -0.04 0.18 -0.14 -0.06 0.01 -0.04 38 9 0.03 -0.03 0.00 -0.03 0.04 0.04 0.01 0.02 0.05 39 9 -0.01 -0.03 0.06 0.01 0.04 0.04 0.01 0.02 0.07 40 9 -0.01 0.03 0.02 -0.06 0.02 0.03 -0.07 0.02 0.04 7 8 9 A A A Frequencies -- 61.9436 82.0325 115.7793 Red. masses -- 2.0500 6.4439 3.3589 Frc consts -- 0.0046 0.0255 0.0265 IR Inten -- 1.8054 0.4567 2.0225 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 -0.01 0.00 0.00 0.03 0.01 -0.01 2 6 0.02 0.00 0.00 -0.02 0.17 -0.10 0.02 0.07 -0.02 3 6 0.02 -0.02 0.01 -0.01 0.21 -0.12 0.02 0.07 -0.02 4 6 0.02 -0.02 0.01 -0.01 0.18 -0.10 0.01 0.04 0.02 5 6 0.02 -0.01 0.00 -0.02 0.10 -0.04 0.01 -0.01 0.04 6 6 0.02 0.01 0.00 -0.03 0.14 -0.07 0.01 0.02 0.03 7 6 0.02 0.01 -0.01 -0.02 0.16 -0.10 0.01 0.05 0.00 8 1 0.02 0.02 -0.01 -0.03 0.14 -0.09 0.00 0.05 -0.01 9 1 0.02 0.02 -0.01 -0.03 0.10 -0.05 0.00 -0.01 0.05 10 8 0.02 -0.01 0.00 -0.02 -0.04 0.05 0.01 -0.07 0.07 11 6 0.02 -0.01 0.00 -0.01 -0.05 0.08 -0.02 -0.03 0.02 12 6 0.00 0.01 0.00 0.01 -0.10 0.12 -0.04 0.03 -0.06 13 6 0.05 -0.06 0.08 0.00 -0.12 0.12 -0.11 0.18 -0.18 14 7 -0.07 0.15 -0.09 -0.03 -0.03 0.00 -0.08 0.09 -0.07 15 6 0.01 0.05 0.04 -0.09 0.03 -0.09 0.04 -0.11 0.14 16 1 -0.10 0.26 -0.10 -0.11 0.11 -0.19 0.06 -0.18 0.22 17 1 0.06 -0.28 -0.07 -0.20 -0.03 -0.09 0.26 -0.15 0.08 18 1 0.13 0.08 0.38 -0.01 0.06 -0.09 -0.09 -0.17 0.27 19 1 -0.13 0.45 -0.02 0.06 0.03 -0.01 -0.25 0.10 -0.03 20 1 0.07 -0.33 0.01 -0.03 -0.21 0.10 -0.18 0.35 -0.13 21 1 0.16 -0.03 0.34 0.05 -0.10 0.19 -0.12 0.18 -0.37 22 1 -0.06 0.10 0.03 -0.01 -0.12 0.12 0.09 -0.01 -0.10 23 1 0.01 0.01 -0.11 0.04 -0.09 0.13 -0.13 0.01 0.04 24 1 0.01 -0.01 0.00 0.04 -0.02 0.08 -0.09 -0.05 0.03 25 6 0.01 -0.01 0.00 -0.02 -0.06 0.05 0.02 -0.03 0.02 26 6 -0.06 -0.02 -0.01 -0.02 -0.02 0.02 0.02 -0.03 0.01 27 6 -0.11 -0.03 -0.02 0.05 -0.01 -0.02 -0.01 -0.04 0.00 28 6 -0.09 -0.03 -0.02 0.12 -0.04 -0.03 -0.03 -0.05 0.00 29 6 -0.02 -0.02 -0.01 0.11 -0.08 -0.01 -0.02 -0.05 0.00 30 6 0.03 -0.01 0.00 0.03 -0.09 0.03 0.01 -0.04 0.01 31 1 0.08 0.00 0.01 0.03 -0.13 0.05 0.01 -0.05 0.01 32 1 0.00 -0.02 -0.01 0.16 -0.11 -0.01 -0.03 -0.06 0.00 33 1 -0.13 -0.04 -0.03 0.19 -0.03 -0.06 -0.06 -0.06 -0.01 34 1 -0.16 -0.04 -0.04 0.06 0.02 -0.04 -0.02 -0.04 0.00 35 1 -0.07 -0.02 -0.01 -0.06 0.00 0.03 0.03 -0.03 0.02 36 1 0.02 -0.03 0.02 -0.01 0.19 -0.10 0.01 0.02 0.03 37 1 0.02 -0.03 0.02 -0.01 0.23 -0.14 0.02 0.09 -0.03 38 9 0.02 0.00 0.00 0.19 -0.04 0.08 0.10 -0.01 0.01 39 9 0.02 0.00 0.00 -0.11 -0.09 0.02 -0.03 -0.03 -0.02 40 9 0.02 0.00 0.00 -0.09 -0.09 0.03 0.03 -0.02 0.00 10 11 12 A A A Frequencies -- 141.5474 168.6353 182.8219 Red. masses -- 5.3764 2.9307 7.1687 Frc consts -- 0.0635 0.0491 0.1412 IR Inten -- 0.4200 1.2763 0.2986 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.00 0.03 -0.01 -0.14 -0.03 0.02 2 6 0.00 0.06 0.12 -0.01 0.08 -0.02 -0.13 0.01 0.12 3 6 -0.01 0.08 0.11 -0.02 0.04 0.00 -0.12 0.07 0.08 4 6 -0.02 0.09 0.09 -0.02 -0.04 0.03 -0.10 0.10 -0.01 5 6 -0.01 0.08 0.08 -0.01 -0.06 0.05 -0.01 0.08 -0.03 6 6 0.01 0.06 0.11 0.00 -0.04 0.04 -0.01 0.07 -0.01 7 6 0.00 0.05 0.13 -0.01 0.03 0.01 -0.05 0.04 0.09 8 1 0.00 0.03 0.15 0.00 0.04 0.01 0.00 0.04 0.14 9 1 0.01 0.05 0.11 0.01 -0.07 0.06 0.00 0.09 -0.02 10 8 0.02 0.06 -0.01 0.00 -0.11 0.05 0.03 0.03 -0.05 11 6 -0.07 -0.04 -0.09 -0.01 0.00 -0.02 0.11 -0.02 0.03 12 6 -0.01 -0.09 -0.16 -0.09 0.16 -0.14 0.13 0.02 0.03 13 6 0.03 -0.15 -0.08 0.02 -0.05 0.05 0.13 0.09 -0.03 14 7 -0.06 -0.08 0.01 0.04 -0.07 0.06 0.16 0.07 -0.05 15 6 0.01 0.15 0.09 -0.02 0.03 -0.04 0.17 0.02 -0.04 16 1 -0.13 0.23 0.20 0.02 -0.05 0.02 0.18 0.01 -0.05 17 1 0.04 0.20 0.10 -0.08 0.19 0.02 0.19 0.00 -0.05 18 1 0.17 0.22 0.04 -0.04 0.03 -0.22 0.15 0.01 -0.01 19 1 -0.11 -0.10 0.02 0.10 -0.14 0.03 0.16 0.09 -0.05 20 1 0.12 -0.19 -0.11 0.18 -0.17 -0.02 0.08 0.12 -0.01 21 1 0.06 -0.14 -0.01 -0.05 -0.07 0.23 0.13 0.09 -0.08 22 1 -0.05 -0.04 -0.14 -0.20 0.44 -0.04 0.17 0.00 0.01 23 1 0.04 -0.07 -0.23 -0.11 0.15 -0.44 0.09 0.01 0.07 24 1 -0.13 -0.04 -0.08 -0.12 -0.05 -0.01 0.17 -0.08 0.01 25 6 -0.12 -0.04 -0.07 0.10 0.03 -0.01 0.14 -0.03 0.07 26 6 -0.09 -0.06 -0.05 0.10 0.01 0.00 0.12 -0.02 0.06 27 6 0.03 -0.04 0.01 0.00 -0.01 0.00 0.01 -0.04 -0.01 28 6 0.11 0.01 0.03 -0.10 -0.02 -0.01 -0.07 -0.10 -0.04 29 6 0.02 0.02 0.00 -0.03 0.01 -0.01 0.02 -0.11 -0.01 30 6 -0.10 -0.01 -0.05 0.08 0.03 0.00 0.14 -0.08 0.05 31 1 -0.14 0.01 -0.08 0.09 0.05 -0.01 0.18 -0.10 0.08 32 1 0.06 0.05 0.02 -0.09 0.01 -0.01 -0.01 -0.14 -0.03 33 1 0.22 0.04 0.08 -0.21 -0.04 -0.01 -0.18 -0.13 -0.09 34 1 0.08 -0.05 0.03 -0.03 -0.03 0.00 -0.03 -0.02 -0.04 35 1 -0.12 -0.10 -0.07 0.14 0.01 0.00 0.16 0.02 0.07 36 1 -0.03 0.10 0.07 -0.02 -0.07 0.05 -0.14 0.11 -0.07 37 1 -0.01 0.09 0.10 -0.03 0.06 -0.01 -0.13 0.07 0.08 38 9 0.02 -0.03 -0.05 0.08 0.00 0.01 -0.22 -0.04 -0.06 39 9 -0.08 -0.04 -0.09 -0.07 -0.02 -0.02 -0.24 -0.06 -0.08 40 9 0.20 -0.03 -0.03 -0.01 -0.01 -0.01 0.03 -0.03 -0.02 13 14 15 A A A Frequencies -- 204.8806 213.3448 250.0220 Red. masses -- 3.7901 4.6081 2.7881 Frc consts -- 0.0937 0.1236 0.1027 IR Inten -- 0.2608 0.6539 2.3846 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.01 -0.06 0.03 -0.06 0.01 0.05 -0.01 2 6 -0.02 0.08 0.04 -0.04 0.06 -0.11 0.00 0.06 -0.01 3 6 -0.05 0.02 0.04 0.01 -0.02 -0.01 -0.03 -0.03 0.02 4 6 -0.04 -0.07 0.01 0.01 -0.10 0.10 -0.02 -0.10 0.02 5 6 0.00 -0.08 0.00 0.00 -0.09 0.10 -0.01 -0.05 -0.02 6 6 0.04 -0.05 0.03 -0.05 -0.11 0.07 0.02 -0.09 0.03 7 6 0.02 0.04 0.05 -0.05 -0.02 -0.05 0.01 -0.02 0.03 8 1 0.06 0.07 0.06 -0.06 -0.01 -0.07 0.03 -0.03 0.05 9 1 0.09 -0.07 0.03 -0.10 -0.14 0.11 0.05 -0.12 0.04 10 8 0.01 -0.09 -0.03 0.01 -0.02 0.09 -0.01 0.10 -0.11 11 6 0.03 0.02 -0.06 0.01 0.02 0.04 0.01 -0.01 -0.01 12 6 0.02 -0.08 0.16 0.13 -0.09 -0.01 0.00 0.04 0.00 13 6 -0.01 0.06 0.10 0.10 -0.05 -0.12 0.05 0.05 0.06 14 7 0.01 0.07 0.03 0.09 -0.04 -0.08 0.04 0.11 -0.01 15 6 -0.05 -0.08 -0.05 0.18 0.11 0.03 0.02 -0.03 -0.03 16 1 0.01 -0.05 -0.21 0.00 0.30 0.04 0.23 -0.40 0.19 17 1 -0.13 -0.22 -0.07 0.22 -0.02 -0.02 0.16 0.34 0.05 18 1 -0.10 -0.10 0.06 0.39 0.19 0.16 -0.31 -0.16 -0.31 19 1 0.06 0.09 0.03 0.03 0.00 -0.06 0.06 0.16 -0.01 20 1 -0.10 0.10 0.13 0.05 0.00 -0.09 0.07 -0.06 0.03 21 1 0.03 0.07 0.01 0.12 -0.05 -0.18 0.10 0.06 0.16 22 1 0.01 -0.32 0.10 0.22 -0.21 -0.06 -0.05 0.11 0.03 23 1 0.04 -0.07 0.38 0.22 -0.07 0.12 -0.05 0.02 -0.07 24 1 0.08 0.16 -0.04 -0.03 0.08 0.06 0.08 -0.07 -0.04 25 6 0.03 0.02 -0.16 -0.04 0.03 0.00 -0.07 -0.02 0.06 26 6 0.04 -0.06 -0.11 -0.04 0.04 -0.01 -0.10 -0.01 0.04 27 6 0.01 -0.06 0.02 -0.01 0.05 0.01 -0.02 0.01 -0.01 28 6 -0.02 0.04 0.07 0.01 0.06 0.01 0.08 -0.01 -0.02 29 6 -0.02 0.13 0.01 -0.01 0.06 0.01 0.01 -0.06 0.00 30 6 0.00 0.12 -0.12 -0.04 0.04 0.00 -0.08 -0.07 0.04 31 1 -0.01 0.20 -0.18 -0.05 0.05 -0.01 -0.10 -0.11 0.06 32 1 -0.04 0.21 0.05 0.00 0.06 0.01 0.04 -0.09 -0.02 33 1 -0.03 0.04 0.16 0.05 0.07 0.02 0.18 0.01 -0.03 34 1 0.02 -0.15 0.08 0.00 0.04 0.01 -0.01 0.05 -0.03 35 1 0.07 -0.14 -0.15 -0.05 0.04 -0.01 -0.14 0.02 0.05 36 1 -0.07 -0.10 0.00 0.01 -0.15 0.14 -0.04 -0.12 0.02 37 1 -0.10 0.03 0.05 0.05 -0.02 -0.03 -0.06 -0.04 0.04 38 9 0.06 0.01 0.00 0.07 0.02 0.01 0.11 0.02 0.02 39 9 -0.11 -0.02 -0.04 -0.09 0.00 -0.02 -0.07 0.00 -0.03 40 9 0.07 0.00 0.00 -0.20 0.00 -0.03 0.01 0.02 -0.01 16 17 18 A A A Frequencies -- 257.6138 272.1724 301.1725 Red. masses -- 1.8069 2.9710 6.3975 Frc consts -- 0.0707 0.1297 0.3419 IR Inten -- 0.8696 1.0223 2.4502 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.00 -0.02 -0.01 -0.01 0.00 -0.08 2 6 0.00 -0.03 -0.01 0.00 -0.02 -0.01 0.00 0.00 -0.05 3 6 0.03 0.02 -0.01 0.03 0.01 0.00 0.08 -0.03 0.08 4 6 0.02 0.06 0.02 0.02 0.04 0.03 0.05 0.06 0.19 5 6 0.01 0.03 0.04 0.00 0.02 0.04 -0.01 0.16 0.13 6 6 -0.02 0.05 0.00 -0.02 0.03 0.01 -0.09 0.02 0.15 7 6 -0.02 0.01 -0.03 -0.02 0.01 -0.02 -0.07 -0.06 0.03 8 1 -0.03 0.02 -0.05 -0.03 0.01 -0.04 -0.14 -0.15 0.02 9 1 -0.06 0.07 0.00 -0.06 0.05 0.02 -0.21 0.02 0.20 10 8 0.02 -0.07 0.09 0.01 -0.04 0.06 0.03 0.28 -0.10 11 6 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.02 -0.08 12 6 0.02 -0.02 0.01 -0.04 0.12 -0.04 -0.01 -0.03 -0.01 13 6 0.04 -0.03 0.03 0.05 0.14 0.05 -0.02 0.01 0.03 14 7 -0.01 0.07 -0.05 0.14 0.05 0.08 -0.05 0.03 0.06 15 6 0.03 0.00 0.00 0.06 -0.02 -0.07 -0.11 -0.05 0.00 16 1 0.20 -0.40 0.33 0.03 0.20 -0.39 -0.04 -0.06 -0.10 17 1 0.23 0.45 0.10 -0.15 -0.35 -0.12 -0.17 -0.10 0.00 18 1 -0.29 -0.12 -0.33 0.18 0.03 0.16 -0.16 -0.07 0.02 19 1 -0.02 0.15 -0.03 0.22 -0.04 0.04 -0.03 -0.01 0.05 20 1 0.04 -0.16 0.00 0.12 0.20 0.05 -0.01 0.04 0.03 21 1 0.11 -0.01 0.14 -0.02 0.12 0.02 0.02 0.02 0.00 22 1 0.00 -0.02 0.01 -0.09 0.24 0.00 -0.05 -0.09 -0.01 23 1 0.03 -0.01 0.00 -0.14 0.09 -0.16 0.00 -0.03 0.05 24 1 -0.05 0.07 0.04 -0.07 0.01 0.01 0.05 0.00 -0.09 25 6 0.00 0.00 -0.06 -0.06 -0.04 -0.05 0.05 -0.03 -0.08 26 6 0.00 -0.03 -0.04 -0.11 -0.09 -0.04 0.14 -0.10 -0.04 27 6 0.00 -0.03 0.01 -0.02 -0.07 0.01 0.06 -0.13 0.01 28 6 0.01 0.00 0.03 0.11 -0.03 0.03 -0.07 -0.13 0.00 29 6 -0.01 0.03 0.00 -0.01 -0.03 -0.01 0.04 -0.04 -0.03 30 6 -0.02 0.02 -0.05 -0.12 -0.05 -0.05 0.13 -0.02 -0.07 31 1 -0.03 0.05 -0.07 -0.17 -0.06 -0.07 0.19 0.01 -0.07 32 1 -0.01 0.07 0.02 0.00 0.00 0.01 0.02 0.02 0.00 33 1 0.02 0.01 0.06 0.24 0.00 0.07 -0.19 -0.15 0.03 34 1 0.01 -0.06 0.03 0.00 -0.08 0.01 0.07 -0.15 0.02 35 1 0.00 -0.07 -0.06 -0.15 -0.13 -0.06 0.21 -0.16 -0.06 36 1 0.04 0.07 0.02 0.03 0.05 0.04 0.11 0.07 0.25 37 1 0.07 0.02 -0.02 0.06 0.01 -0.01 0.19 -0.08 0.07 38 9 -0.07 -0.01 -0.02 -0.03 -0.01 -0.01 0.08 0.00 -0.02 39 9 0.04 0.00 0.02 0.04 0.00 0.01 0.04 0.03 -0.04 40 9 -0.04 -0.02 0.00 -0.04 -0.01 0.00 -0.20 -0.01 -0.04 19 20 21 A A A Frequencies -- 355.9942 396.2891 410.2936 Red. masses -- 7.1911 7.0007 5.5753 Frc consts -- 0.5369 0.6478 0.5530 IR Inten -- 3.3905 0.3571 3.2317 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.00 0.01 -0.03 -0.03 -0.01 0.00 -0.02 2 6 0.05 0.02 -0.02 -0.03 0.14 0.09 -0.01 -0.06 0.16 3 6 0.14 0.04 0.02 -0.10 0.10 0.09 -0.06 -0.10 0.15 4 6 0.18 -0.01 0.02 -0.09 0.01 0.01 -0.03 0.08 -0.08 5 6 0.24 -0.03 0.02 0.00 -0.09 0.02 0.03 0.08 -0.11 6 6 0.22 -0.04 -0.02 0.07 -0.05 0.10 0.08 0.06 -0.04 7 6 0.20 0.01 -0.04 0.04 0.20 0.07 0.05 -0.05 0.15 8 1 0.27 0.07 0.01 0.11 0.32 0.07 0.11 -0.07 0.23 9 1 0.20 -0.04 -0.02 0.17 -0.10 0.09 0.16 0.04 -0.06 10 8 0.21 0.04 0.03 0.02 -0.08 -0.09 0.01 -0.08 0.03 11 6 0.12 0.00 0.00 0.00 -0.09 -0.08 0.07 0.04 0.07 12 6 0.03 0.03 -0.07 0.02 -0.11 -0.08 -0.02 0.12 0.11 13 6 -0.03 -0.02 -0.02 0.08 0.02 -0.01 -0.11 -0.03 0.01 14 7 -0.13 -0.01 0.08 0.01 0.08 0.08 -0.03 -0.10 -0.09 15 6 -0.20 -0.06 0.04 -0.06 -0.04 -0.01 0.05 0.04 0.02 16 1 -0.13 -0.07 -0.07 0.05 -0.08 -0.15 -0.08 0.09 0.19 17 1 -0.28 -0.11 0.04 -0.15 -0.10 -0.01 0.16 0.12 0.02 18 1 -0.25 -0.08 0.05 -0.16 -0.08 0.01 0.18 0.10 -0.01 19 1 -0.14 -0.09 0.07 0.05 0.00 0.05 -0.08 0.00 -0.06 20 1 0.01 0.00 -0.03 0.14 0.06 -0.02 -0.20 -0.06 0.03 21 1 -0.01 -0.01 -0.02 0.18 0.05 -0.04 -0.23 -0.07 0.04 22 1 0.04 0.14 -0.04 -0.01 -0.16 -0.09 0.01 0.20 0.12 23 1 0.01 0.02 -0.17 0.00 -0.11 -0.02 -0.04 0.12 0.02 24 1 0.08 -0.03 0.00 0.00 -0.16 -0.10 0.11 0.09 0.07 25 6 0.02 0.01 0.03 -0.02 -0.02 0.07 0.07 0.02 -0.01 26 6 -0.07 0.02 0.00 -0.03 0.07 0.04 0.00 -0.02 -0.02 27 6 -0.04 0.04 -0.01 0.01 0.10 -0.02 -0.06 -0.04 0.00 28 6 0.07 0.05 0.00 -0.03 0.08 -0.03 0.07 -0.01 0.02 29 6 -0.04 0.01 0.00 -0.01 0.02 0.02 -0.01 0.00 -0.01 30 6 -0.07 0.00 0.02 0.01 0.02 0.09 -0.07 -0.02 -0.04 31 1 -0.11 -0.01 0.01 0.03 0.03 0.09 -0.16 -0.03 -0.06 32 1 -0.05 -0.02 -0.01 0.00 -0.05 -0.01 -0.03 0.02 0.00 33 1 0.16 0.07 0.00 -0.05 0.08 -0.07 0.15 0.01 0.05 34 1 -0.06 0.04 -0.02 0.02 0.12 -0.02 -0.14 -0.06 -0.01 35 1 -0.13 0.04 0.01 -0.06 0.15 0.07 -0.01 -0.05 -0.03 36 1 0.12 -0.03 -0.02 -0.15 0.02 -0.07 -0.07 0.09 -0.14 37 1 0.20 0.03 0.00 -0.20 0.13 0.11 -0.13 -0.17 0.22 38 9 -0.17 0.02 -0.02 -0.01 -0.12 -0.20 0.14 -0.08 -0.05 39 9 -0.22 -0.07 -0.03 0.22 0.10 0.00 0.02 0.08 -0.17 40 9 -0.14 -0.01 0.00 -0.15 -0.19 0.01 -0.18 0.04 0.01 22 23 24 A A A Frequencies -- 415.9433 417.7664 425.9575 Red. masses -- 4.4298 3.0411 3.4134 Frc consts -- 0.4515 0.3127 0.3649 IR Inten -- 1.7172 0.1586 0.4565 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 0.00 0.11 -0.05 0.00 0.02 -0.01 0.00 0.05 0.00 3 6 0.00 0.01 0.01 0.00 0.02 -0.01 -0.01 0.22 -0.11 4 6 0.00 0.01 -0.02 0.00 -0.01 0.01 -0.01 -0.21 0.13 5 6 0.01 -0.08 0.03 0.00 -0.01 0.01 0.01 -0.03 0.01 6 6 0.02 -0.16 0.10 0.00 -0.01 0.01 0.02 0.15 -0.09 7 6 0.02 0.19 -0.10 0.00 0.02 -0.01 0.01 -0.12 0.12 8 1 0.03 0.34 -0.18 0.00 0.02 -0.01 0.03 -0.29 0.25 9 1 0.04 -0.26 0.15 0.00 -0.01 0.01 0.05 0.30 -0.20 10 8 -0.01 0.12 -0.05 0.00 0.02 -0.01 0.00 0.03 -0.03 11 6 0.04 0.09 0.05 0.00 0.01 0.00 0.02 0.02 0.01 12 6 -0.02 0.14 0.13 0.00 0.00 0.00 -0.01 0.04 0.05 13 6 -0.12 -0.02 0.02 0.00 0.00 0.00 -0.04 -0.01 0.01 14 7 -0.02 -0.11 -0.10 0.00 0.00 0.00 -0.01 -0.04 -0.04 15 6 0.06 0.05 0.02 0.00 0.00 0.00 0.02 0.02 0.01 16 1 -0.08 0.10 0.20 0.00 0.00 0.00 -0.03 0.03 0.07 17 1 0.19 0.13 0.02 -0.01 0.00 0.00 0.07 0.05 0.01 18 1 0.20 0.11 -0.01 0.00 0.00 0.00 0.07 0.04 0.00 19 1 -0.08 0.02 -0.07 0.00 0.00 0.00 -0.03 0.01 -0.03 20 1 -0.22 -0.07 0.04 0.00 0.00 0.00 -0.09 -0.02 0.02 21 1 -0.26 -0.07 0.06 0.01 0.00 0.00 -0.09 -0.02 0.02 22 1 -0.01 0.18 0.14 0.00 -0.01 0.00 -0.01 0.05 0.05 23 1 -0.02 0.14 0.07 0.01 0.00 0.00 -0.01 0.04 0.04 24 1 0.14 0.12 0.03 0.00 0.01 0.00 0.05 0.02 0.00 25 6 0.05 0.03 -0.03 -0.01 0.00 0.00 0.03 0.01 0.00 26 6 -0.03 -0.06 -0.02 0.21 0.05 0.04 -0.02 -0.02 -0.01 27 6 0.01 -0.07 0.02 -0.20 -0.04 -0.03 0.00 -0.02 0.00 28 6 0.05 -0.06 0.02 -0.01 -0.01 0.00 0.03 -0.01 0.01 29 6 -0.03 -0.03 -0.03 0.21 0.04 0.03 -0.02 -0.01 -0.01 30 6 0.01 -0.02 -0.06 -0.20 -0.05 -0.03 0.00 0.00 -0.01 31 1 0.01 -0.03 -0.05 -0.43 -0.10 -0.07 -0.01 -0.01 -0.01 32 1 -0.09 0.00 -0.01 0.44 0.09 0.07 -0.06 -0.01 -0.01 33 1 0.10 -0.05 0.05 -0.02 -0.01 -0.01 0.06 0.00 0.02 34 1 0.01 -0.07 0.01 -0.42 -0.09 -0.07 -0.01 -0.02 0.00 35 1 -0.05 -0.13 -0.06 0.45 0.10 0.07 -0.05 -0.04 -0.02 36 1 0.00 0.09 -0.08 0.00 -0.02 0.02 -0.02 -0.38 0.24 37 1 -0.02 -0.04 0.05 0.00 0.03 -0.02 -0.03 0.44 -0.24 38 9 -0.09 0.00 -0.06 -0.02 0.00 -0.01 -0.03 -0.01 -0.04 39 9 0.04 -0.01 0.09 0.01 0.00 0.02 0.04 0.01 0.03 40 9 0.04 -0.10 0.01 0.01 -0.02 0.00 -0.01 -0.06 0.00 25 26 27 A A A Frequencies -- 483.5569 511.6838 514.2987 Red. masses -- 3.8820 4.6117 4.5490 Frc consts -- 0.5348 0.7114 0.7089 IR Inten -- 2.6028 2.0448 0.1559 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.07 -0.07 -0.02 0.07 0.00 2 6 -0.06 0.00 -0.03 0.02 0.12 -0.10 -0.03 0.09 -0.01 3 6 -0.07 -0.02 -0.01 0.04 -0.11 0.07 -0.05 -0.05 0.04 4 6 -0.08 0.01 0.02 0.01 0.05 0.03 0.00 -0.05 -0.10 5 6 -0.04 0.03 0.01 0.00 0.22 -0.09 0.02 0.05 -0.14 6 6 -0.10 -0.01 0.00 0.01 0.04 0.04 0.03 -0.04 -0.11 7 6 -0.10 -0.02 -0.02 0.01 -0.10 0.05 0.01 -0.05 0.05 8 1 -0.13 -0.05 -0.02 -0.02 -0.37 0.20 0.08 -0.17 0.20 9 1 -0.16 -0.03 0.04 -0.04 -0.21 0.22 0.11 -0.19 -0.05 10 8 0.01 -0.02 -0.01 0.02 -0.12 -0.05 -0.03 0.07 0.19 11 6 0.14 0.04 0.04 0.01 -0.10 -0.05 -0.05 0.13 0.12 12 6 0.15 0.03 -0.04 -0.08 -0.03 0.03 0.10 0.04 -0.05 13 6 0.08 -0.04 -0.08 -0.05 0.02 0.05 0.08 -0.02 -0.07 14 7 -0.07 0.01 0.05 0.02 -0.02 -0.03 -0.02 0.04 0.05 15 6 -0.13 -0.03 0.04 0.06 0.01 -0.01 -0.07 -0.02 0.02 16 1 -0.06 -0.06 -0.05 0.01 0.03 0.04 0.00 -0.05 -0.08 17 1 -0.19 -0.07 0.04 0.10 0.04 -0.02 -0.14 -0.06 0.02 18 1 -0.20 -0.06 0.04 0.10 0.03 -0.02 -0.14 -0.05 0.02 19 1 -0.10 -0.08 0.04 0.03 0.04 -0.02 -0.02 -0.07 0.04 20 1 0.11 -0.02 -0.09 -0.09 0.01 0.05 0.15 -0.01 -0.08 21 1 0.14 -0.02 -0.09 -0.09 0.01 0.03 0.14 0.00 -0.04 22 1 0.25 0.08 -0.05 -0.14 -0.05 0.04 0.20 0.10 -0.06 23 1 0.24 0.05 -0.08 -0.17 -0.06 0.03 0.22 0.07 -0.08 24 1 0.16 0.01 0.03 0.03 -0.14 -0.06 -0.16 0.23 0.17 25 6 0.24 0.05 0.03 0.05 -0.04 0.03 -0.13 0.04 -0.06 26 6 -0.02 -0.01 -0.01 0.00 0.02 -0.01 0.00 -0.03 0.00 27 6 -0.10 -0.03 -0.02 -0.02 0.03 -0.04 0.06 -0.03 0.06 28 6 0.16 0.03 0.03 0.01 0.08 -0.01 -0.06 -0.11 0.01 29 6 -0.10 -0.02 -0.02 -0.03 0.02 0.02 0.06 -0.02 -0.02 30 6 -0.03 0.00 -0.01 -0.01 0.02 0.05 0.02 -0.02 -0.08 31 1 -0.20 -0.03 -0.05 -0.06 0.04 0.02 0.13 -0.03 -0.03 32 1 -0.30 -0.05 -0.05 -0.06 -0.04 -0.01 0.15 0.08 0.04 33 1 0.28 0.06 0.05 0.02 0.08 -0.01 -0.10 -0.12 0.01 34 1 -0.30 -0.08 -0.05 -0.06 0.00 -0.03 0.18 0.01 0.06 35 1 -0.18 -0.05 -0.04 -0.06 0.07 0.01 0.12 -0.09 -0.03 36 1 -0.07 0.00 0.04 0.05 -0.17 0.23 -0.08 -0.22 -0.06 37 1 -0.06 -0.05 0.01 0.08 -0.38 0.23 -0.12 -0.18 0.15 38 9 0.03 0.01 0.02 -0.01 0.13 -0.07 0.03 0.03 -0.10 39 9 0.04 0.02 0.04 -0.04 -0.03 0.16 -0.02 0.06 0.08 40 9 0.06 -0.01 -0.02 0.02 -0.14 -0.07 0.03 -0.12 0.01 28 29 30 A A A Frequencies -- 574.0216 591.5760 596.5899 Red. masses -- 10.6451 3.3706 3.5802 Frc consts -- 2.0666 0.6950 0.7508 IR Inten -- 0.9027 0.8221 10.5486 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.13 0.21 -0.04 0.03 -0.01 0.00 0.08 -0.05 2 6 0.03 -0.06 -0.11 -0.07 -0.07 0.01 0.02 -0.16 0.11 3 6 0.07 -0.08 -0.16 -0.06 -0.01 0.00 0.02 -0.04 0.02 4 6 0.04 0.02 0.04 -0.07 0.04 0.04 0.02 0.06 -0.04 5 6 -0.01 0.05 0.06 0.04 -0.04 0.07 -0.01 -0.17 0.11 6 6 -0.05 0.00 0.01 -0.03 0.01 -0.03 0.01 0.06 -0.03 7 6 0.02 -0.11 -0.16 -0.04 -0.05 -0.04 0.01 -0.04 0.03 8 1 -0.08 -0.16 -0.23 -0.04 0.05 -0.10 0.01 0.24 -0.16 9 1 -0.20 0.01 0.07 -0.14 0.16 -0.08 0.03 0.43 -0.28 10 8 0.00 0.03 0.00 0.09 0.00 -0.04 -0.02 0.02 -0.01 11 6 -0.03 -0.05 -0.03 0.17 -0.10 0.08 -0.05 0.05 -0.05 12 6 -0.06 -0.05 -0.01 0.07 0.07 0.05 -0.03 -0.02 -0.02 13 6 -0.02 0.01 0.03 -0.02 0.01 -0.01 0.00 0.00 0.01 14 7 0.02 0.00 -0.01 -0.03 -0.03 -0.01 0.01 0.01 0.00 15 6 0.03 0.00 -0.01 -0.03 0.00 0.02 0.01 0.00 -0.01 16 1 0.02 0.01 0.00 -0.05 0.01 0.04 0.01 0.00 -0.01 17 1 0.04 0.01 -0.01 -0.02 0.00 0.01 0.01 0.00 -0.01 18 1 0.04 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 19 1 0.03 0.02 -0.01 -0.05 -0.01 -0.01 0.02 0.01 0.00 20 1 -0.02 0.01 0.03 -0.09 0.04 0.02 0.03 -0.02 0.00 21 1 -0.02 0.01 0.02 -0.05 -0.01 -0.05 0.01 0.00 0.03 22 1 -0.11 -0.11 -0.01 0.12 0.42 0.12 -0.06 -0.18 -0.05 23 1 -0.09 -0.06 0.05 -0.09 0.02 -0.27 0.03 0.00 0.12 24 1 -0.06 -0.10 -0.03 0.30 -0.06 0.05 -0.08 0.03 -0.05 25 6 0.08 -0.02 0.02 -0.10 -0.12 -0.03 0.03 0.05 0.01 26 6 0.03 0.00 -0.01 -0.04 -0.02 -0.09 0.01 0.01 0.05 27 6 -0.04 -0.01 -0.03 0.09 0.02 -0.05 -0.03 -0.01 0.02 28 6 0.05 0.05 0.00 -0.13 0.08 -0.02 0.05 -0.04 0.00 29 6 -0.04 0.01 0.00 0.06 0.05 0.06 -0.02 -0.02 -0.03 30 6 0.02 0.01 0.03 -0.06 0.00 0.03 0.02 0.00 -0.01 31 1 -0.07 0.02 -0.01 0.10 0.12 0.00 -0.03 -0.05 0.01 32 1 -0.15 -0.04 -0.03 0.30 0.04 0.07 -0.11 -0.01 -0.03 33 1 0.05 0.05 0.01 -0.11 0.08 0.00 0.04 -0.04 0.00 34 1 -0.15 -0.05 -0.04 0.31 -0.02 0.04 -0.12 0.02 -0.02 35 1 -0.06 0.01 -0.01 0.10 0.08 -0.03 -0.04 -0.03 0.03 36 1 0.14 0.03 0.14 -0.08 0.19 -0.08 0.02 0.43 -0.29 37 1 0.20 -0.11 -0.18 0.00 0.09 -0.08 0.01 0.23 -0.15 38 9 0.06 -0.19 -0.23 0.06 0.01 -0.01 0.08 0.14 -0.08 39 9 -0.19 0.34 -0.05 -0.01 0.06 0.05 -0.08 0.02 0.11 40 9 0.11 -0.08 0.38 0.04 -0.04 -0.03 -0.02 -0.11 -0.06 31 32 33 A A A Frequencies -- 620.3072 634.0196 648.9164 Red. masses -- 5.2690 6.4271 6.1441 Frc consts -- 1.1945 1.5222 1.5243 IR Inten -- 12.8243 0.4162 42.3814 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.02 0.00 0.00 -0.14 -0.03 -0.03 2 6 -0.02 0.02 0.07 0.03 -0.01 -0.01 -0.21 0.00 -0.04 3 6 0.05 0.07 0.10 -0.01 -0.03 -0.04 -0.13 0.05 0.08 4 6 0.12 -0.05 -0.09 -0.03 0.01 0.01 -0.10 0.06 0.08 5 6 0.03 -0.06 -0.06 -0.03 0.01 0.02 0.20 0.02 0.02 6 6 -0.06 -0.09 -0.14 0.03 0.03 0.06 0.04 -0.09 -0.15 7 6 -0.10 0.04 0.06 0.05 0.00 -0.01 0.01 -0.08 -0.12 8 1 -0.02 0.10 0.11 0.01 -0.01 -0.04 0.16 -0.04 0.02 9 1 0.04 -0.08 -0.19 0.03 0.04 0.05 -0.15 -0.09 -0.08 10 8 -0.04 0.20 0.11 -0.02 -0.01 -0.04 0.21 0.06 0.11 11 6 -0.06 -0.17 0.16 0.00 -0.01 0.01 -0.04 0.03 -0.14 12 6 -0.09 -0.10 -0.03 0.00 0.00 0.00 -0.11 -0.06 -0.04 13 6 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.07 0.03 0.08 14 7 0.03 0.03 0.01 0.00 0.00 0.00 0.02 -0.02 -0.02 15 6 0.04 0.00 -0.02 0.00 0.00 0.00 0.04 0.01 -0.02 16 1 0.05 0.00 -0.03 0.00 0.00 -0.01 0.00 0.03 0.03 17 1 0.04 -0.01 -0.02 -0.01 0.00 0.00 0.07 0.03 -0.02 18 1 0.03 0.00 -0.01 -0.01 0.00 0.00 0.09 0.03 -0.03 19 1 0.07 -0.02 0.00 0.00 -0.01 0.00 0.02 0.09 0.00 20 1 -0.01 0.04 0.02 0.01 0.00 -0.01 -0.05 -0.02 0.06 21 1 0.04 0.03 -0.04 0.02 0.00 -0.01 -0.12 0.01 0.11 22 1 -0.07 0.12 0.02 0.02 0.04 0.00 -0.26 -0.35 -0.07 23 1 -0.24 -0.15 -0.19 0.00 0.00 -0.04 -0.13 -0.06 0.22 24 1 -0.14 -0.22 0.17 0.03 0.02 0.01 -0.23 0.00 -0.10 25 6 0.11 -0.14 -0.02 0.03 -0.01 -0.14 0.00 0.05 0.00 26 6 0.09 -0.01 -0.17 -0.01 0.22 -0.23 0.01 0.05 0.05 27 6 -0.05 -0.03 -0.10 -0.09 0.25 0.21 -0.04 0.04 0.06 28 6 0.05 0.17 0.03 -0.02 0.01 0.14 0.04 -0.05 0.02 29 6 -0.08 0.02 0.08 0.00 -0.24 0.25 -0.01 -0.05 -0.01 30 6 0.05 0.01 0.02 0.08 -0.23 -0.19 0.03 -0.02 -0.02 31 1 -0.08 0.14 -0.11 0.07 -0.09 -0.28 -0.01 -0.08 0.00 32 1 -0.23 -0.08 0.02 -0.05 -0.09 0.32 -0.10 -0.02 0.00 33 1 0.02 0.16 0.04 0.05 0.00 -0.27 0.03 -0.05 -0.06 34 1 -0.21 -0.23 -0.02 -0.09 0.10 0.31 -0.12 0.08 0.02 35 1 -0.04 0.04 -0.15 0.03 0.08 -0.29 -0.02 0.00 0.02 36 1 0.02 -0.06 -0.20 0.01 0.04 0.04 -0.28 -0.07 -0.04 37 1 -0.03 0.12 0.10 0.00 -0.02 -0.05 0.00 0.00 0.08 38 9 0.01 0.01 0.00 -0.01 0.01 -0.01 0.05 -0.11 0.10 39 9 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.05 0.11 0.05 40 9 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.08 0.01 -0.13 34 35 36 A A A Frequencies -- 657.2332 718.1257 738.7792 Red. masses -- 6.6531 1.8111 4.9234 Frc consts -- 1.6932 0.5503 1.5832 IR Inten -- 3.8688 34.6562 2.2559 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.02 -0.01 0.01 2 6 0.03 -0.04 -0.05 0.00 -0.01 0.01 0.00 0.30 -0.20 3 6 -0.22 -0.13 -0.20 -0.01 0.00 -0.01 -0.01 -0.13 0.08 4 6 -0.27 0.03 0.04 0.00 0.00 0.00 -0.01 0.13 -0.08 5 6 -0.03 0.04 0.05 0.00 0.01 0.00 0.00 -0.26 0.17 6 6 0.22 0.10 0.16 0.00 0.00 0.00 0.00 0.14 -0.09 7 6 0.31 -0.05 -0.08 0.01 0.00 0.00 0.00 -0.14 0.08 8 1 0.27 -0.05 -0.12 0.01 0.01 -0.01 -0.01 -0.33 0.20 9 1 0.20 0.11 0.16 0.01 0.00 0.00 -0.01 0.34 -0.22 10 8 -0.04 0.14 0.11 0.00 0.02 0.01 0.00 0.04 -0.02 11 6 -0.08 -0.05 0.15 -0.01 0.00 0.00 0.00 0.00 -0.01 12 6 -0.03 -0.04 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 13 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 7 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.04 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.04 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 0.01 0.02 -0.01 0.02 -0.02 -0.01 0.00 0.00 0.00 21 1 0.05 0.01 -0.03 0.00 0.00 0.02 0.00 0.00 0.00 22 1 0.02 0.09 0.01 -0.01 -0.07 -0.02 0.00 0.00 0.00 23 1 -0.06 -0.05 -0.11 0.01 0.00 0.06 0.00 0.00 0.00 24 1 -0.16 -0.06 0.17 -0.04 -0.03 0.00 0.02 0.00 -0.01 25 6 0.03 -0.05 0.00 0.12 0.02 0.02 0.01 0.00 0.00 26 6 0.07 -0.04 -0.05 -0.07 -0.02 -0.02 0.00 0.00 0.00 27 6 -0.02 -0.07 -0.08 0.14 0.03 0.02 0.01 0.00 0.00 28 6 0.04 0.07 0.00 -0.07 -0.01 -0.01 0.00 0.00 0.00 29 6 -0.05 0.04 -0.01 0.13 0.03 0.03 0.01 0.00 0.00 30 6 0.03 0.04 0.03 -0.07 -0.02 -0.01 0.00 0.00 0.00 31 1 -0.03 0.08 -0.02 -0.48 -0.10 -0.09 -0.03 -0.01 0.00 32 1 -0.15 -0.02 -0.05 -0.19 -0.05 -0.03 -0.02 -0.01 0.00 33 1 0.00 0.06 0.08 -0.55 -0.11 -0.09 -0.04 -0.01 -0.01 34 1 -0.13 -0.16 -0.06 -0.20 -0.06 -0.03 -0.03 -0.01 -0.01 35 1 -0.01 -0.02 -0.04 -0.49 -0.11 -0.09 -0.04 -0.01 -0.01 36 1 -0.21 0.08 0.08 -0.01 -0.01 0.00 -0.01 0.33 -0.23 37 1 -0.20 -0.12 -0.22 -0.01 0.01 -0.01 -0.01 -0.35 0.22 38 9 -0.01 0.02 0.01 0.00 0.00 0.00 -0.06 -0.04 0.01 39 9 0.02 -0.05 -0.01 0.00 0.00 0.00 0.04 -0.04 -0.04 40 9 -0.02 0.00 -0.05 0.00 0.00 0.00 0.01 0.03 0.06 37 38 39 A A A Frequencies -- 756.0275 766.9071 783.6621 Red. masses -- 7.8824 1.9597 2.3055 Frc consts -- 2.6545 0.6791 0.8342 IR Inten -- 0.8774 8.1703 14.6031 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.03 0.03 0.02 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.03 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.14 0.01 -0.01 -0.01 0.00 0.01 0.00 -0.01 -0.01 4 6 -0.14 0.00 0.03 -0.01 0.00 0.02 0.00 0.00 -0.01 5 6 0.09 0.04 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 6 6 -0.09 -0.08 -0.10 -0.01 -0.01 -0.01 0.00 0.01 0.01 7 6 -0.10 -0.02 -0.06 -0.02 0.00 -0.01 0.01 0.00 0.01 8 1 -0.10 -0.01 -0.06 -0.01 -0.01 0.00 0.00 0.00 0.01 9 1 -0.23 -0.10 -0.04 -0.04 -0.02 0.01 0.02 0.00 0.00 10 8 0.17 0.06 0.11 0.02 -0.01 -0.02 -0.01 0.03 0.01 11 6 0.06 0.01 -0.10 0.03 -0.08 0.05 0.01 -0.07 0.06 12 6 -0.03 0.00 -0.04 0.00 -0.08 0.03 -0.06 -0.09 -0.01 13 6 -0.03 0.04 0.05 0.00 -0.02 0.01 -0.02 -0.02 0.00 14 7 0.01 -0.04 -0.01 0.00 0.01 0.00 0.00 0.04 0.01 15 6 -0.01 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.01 16 1 -0.04 0.02 0.03 0.01 -0.01 0.00 0.04 -0.01 -0.01 17 1 -0.01 0.04 0.01 0.03 -0.01 -0.01 0.06 -0.02 -0.02 18 1 0.05 0.02 -0.04 -0.01 -0.01 0.02 0.00 -0.01 0.03 19 1 -0.06 0.20 0.04 0.03 0.01 -0.01 0.08 -0.16 -0.04 20 1 0.03 -0.03 0.02 -0.19 0.18 0.11 -0.07 0.03 0.03 21 1 -0.13 0.00 0.13 0.08 0.01 -0.26 0.06 0.01 -0.08 22 1 -0.08 -0.27 -0.10 -0.12 0.37 0.17 -0.11 0.06 0.04 23 1 -0.06 -0.01 0.22 -0.12 -0.11 -0.43 -0.11 -0.11 -0.15 24 1 -0.11 -0.03 -0.07 0.14 -0.03 0.04 0.01 -0.14 0.04 25 6 0.04 0.00 0.01 -0.10 0.03 -0.02 0.19 0.07 0.03 26 6 -0.02 -0.01 0.00 0.03 0.04 0.07 -0.09 0.01 0.03 27 6 0.00 0.01 -0.01 -0.02 0.04 0.08 -0.02 0.03 0.06 28 6 -0.03 0.01 -0.01 0.07 -0.07 0.02 -0.10 -0.08 -0.01 29 6 0.00 -0.02 0.03 0.01 0.05 -0.10 0.01 0.04 -0.08 30 6 -0.03 -0.02 0.03 0.05 0.04 -0.08 -0.07 0.01 -0.09 31 1 0.05 0.00 0.04 -0.05 -0.03 -0.07 0.05 0.01 -0.05 32 1 0.17 -0.02 0.04 -0.30 0.11 -0.09 0.43 0.24 0.05 33 1 0.16 0.05 0.00 -0.26 -0.14 -0.03 0.47 0.04 0.10 34 1 0.18 0.04 0.02 -0.33 0.07 -0.03 0.45 0.20 0.09 35 1 0.08 0.03 0.02 -0.10 -0.04 0.02 0.07 0.00 0.03 36 1 -0.26 -0.07 -0.06 -0.02 0.04 -0.02 0.01 -0.02 0.00 37 1 -0.20 0.05 -0.01 0.00 0.03 -0.01 -0.01 -0.01 0.00 38 9 0.01 0.25 -0.16 0.00 0.03 -0.02 0.00 -0.01 0.00 39 9 0.08 -0.25 -0.11 0.01 -0.03 -0.01 0.00 0.01 0.00 40 9 -0.04 0.02 0.27 0.00 0.00 0.03 0.00 0.00 -0.01 40 41 42 A A A Frequencies -- 800.0159 828.0206 845.9747 Red. masses -- 1.2933 1.2886 2.0295 Frc consts -- 0.4877 0.5205 0.8558 IR Inten -- 79.6308 8.5977 6.8937 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.03 -0.02 0.04 -0.01 0.02 3 6 0.00 -0.01 -0.02 0.00 -0.06 0.03 -0.02 -0.04 -0.09 4 6 0.01 -0.01 -0.02 0.00 -0.09 0.06 0.01 -0.02 -0.08 5 6 -0.01 -0.01 0.00 0.00 0.03 -0.02 0.00 -0.02 0.01 6 6 0.00 0.01 0.02 0.00 0.04 -0.02 -0.02 0.05 0.05 7 6 0.00 0.01 0.02 0.00 0.04 -0.02 -0.05 0.05 0.06 8 1 -0.01 0.01 0.01 0.00 -0.24 0.16 -0.12 -0.03 0.04 9 1 0.03 0.01 0.01 0.01 -0.30 0.20 0.02 -0.02 0.08 10 8 -0.01 0.01 0.02 0.00 -0.01 0.01 0.06 0.04 0.03 11 6 -0.01 -0.01 -0.01 0.00 -0.01 0.01 0.08 -0.10 0.04 12 6 0.01 -0.02 -0.02 -0.01 0.00 -0.01 -0.01 0.03 -0.05 13 6 0.05 0.03 0.04 0.00 0.01 0.00 -0.03 0.07 -0.01 14 7 0.04 -0.10 -0.02 0.00 -0.01 0.00 0.01 -0.04 0.00 15 6 -0.05 -0.01 0.02 0.00 0.00 0.00 -0.01 -0.01 0.01 16 1 -0.06 0.02 -0.01 0.00 0.00 0.00 -0.04 0.03 0.01 17 1 -0.14 0.07 0.05 -0.02 0.01 0.01 -0.05 0.03 0.02 18 1 0.03 0.03 -0.14 0.01 0.00 -0.01 0.05 0.02 -0.05 19 1 -0.24 0.82 0.19 -0.02 0.05 0.01 -0.06 0.03 0.02 20 1 0.00 0.26 0.09 0.05 -0.03 -0.02 0.26 -0.28 -0.16 21 1 -0.04 -0.01 -0.23 -0.02 0.00 0.05 -0.16 0.02 0.44 22 1 -0.07 0.02 0.01 0.03 -0.05 -0.03 0.27 -0.22 -0.17 23 1 0.01 -0.01 -0.08 -0.03 0.00 0.05 -0.27 -0.05 0.32 24 1 -0.04 -0.02 0.00 0.01 0.00 0.00 0.07 -0.15 0.03 25 6 0.03 0.01 0.00 0.01 0.00 0.00 -0.04 -0.02 -0.01 26 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.03 27 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.05 28 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 0.01 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.06 30 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.05 31 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.05 0.02 -0.05 32 1 0.04 0.01 0.01 0.01 0.01 0.00 -0.10 0.10 -0.04 33 1 0.05 0.01 0.01 0.02 0.00 0.00 -0.12 -0.06 0.00 34 1 0.05 0.02 0.01 0.01 0.01 0.00 -0.09 0.07 0.01 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.02 0.03 36 1 0.02 -0.04 0.01 0.02 0.60 -0.41 0.04 -0.15 0.03 37 1 -0.02 -0.03 0.00 0.00 0.39 -0.25 -0.11 -0.12 -0.01 38 9 0.00 -0.01 0.01 -0.01 -0.01 0.01 0.00 -0.02 0.01 39 9 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.02 0.01 40 9 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.03 43 44 45 A A A Frequencies -- 852.2358 854.4042 865.8076 Red. masses -- 1.9092 2.4312 1.2595 Frc consts -- 0.8170 1.0457 0.5563 IR Inten -- 27.2822 24.3554 0.1385 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.06 -0.05 0.04 0.08 -0.03 0.01 0.00 0.00 3 6 0.02 0.03 0.08 -0.03 -0.09 -0.09 0.00 -0.01 -0.01 4 6 -0.01 0.00 0.08 0.01 -0.10 -0.06 0.00 -0.01 -0.01 5 6 0.00 0.09 -0.06 0.00 0.09 -0.06 0.00 0.01 0.00 6 6 0.02 -0.11 0.01 -0.03 -0.03 0.11 0.00 0.00 0.01 7 6 0.04 -0.10 -0.01 -0.07 -0.01 0.12 -0.01 0.00 0.01 8 1 0.09 0.38 -0.28 -0.14 0.37 -0.21 -0.02 0.03 -0.01 9 1 -0.01 0.48 -0.36 0.03 0.48 -0.25 0.00 0.03 -0.01 10 8 -0.06 -0.03 -0.03 0.09 0.01 0.08 0.01 0.00 0.01 11 6 -0.02 -0.05 0.08 0.05 0.04 -0.09 0.00 0.01 -0.01 12 6 -0.01 0.02 -0.01 0.00 -0.03 0.00 0.00 0.00 0.00 13 6 0.01 0.03 -0.03 -0.02 -0.02 0.04 0.00 0.00 0.00 14 7 0.02 -0.03 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 15 6 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 16 1 -0.01 0.01 -0.03 0.00 -0.01 0.04 0.00 0.00 0.00 17 1 -0.08 0.02 0.03 0.09 -0.02 -0.03 0.01 0.00 0.00 18 1 0.01 0.01 -0.05 0.00 0.00 0.05 0.00 0.00 0.00 19 1 -0.08 0.15 0.05 0.08 -0.16 -0.06 0.01 -0.01 0.00 20 1 0.19 -0.12 -0.11 -0.18 0.10 0.10 -0.02 0.01 0.01 21 1 -0.05 0.01 0.18 0.03 0.00 -0.14 0.00 0.00 -0.01 22 1 0.20 -0.08 -0.08 -0.21 0.05 0.06 -0.02 0.00 0.00 23 1 -0.09 0.00 0.17 0.05 -0.02 -0.15 0.01 0.00 0.00 24 1 0.02 -0.08 0.06 -0.01 0.09 -0.06 0.00 0.01 -0.01 25 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.01 0.00 -0.01 -0.01 0.00 0.07 0.01 0.01 27 6 0.00 0.01 0.02 -0.01 0.00 -0.01 0.07 0.01 0.01 28 6 0.00 -0.02 0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 29 6 0.00 0.02 -0.03 0.01 -0.02 0.03 -0.07 -0.02 -0.01 30 6 0.00 0.01 -0.03 0.01 -0.01 0.03 -0.07 -0.02 -0.01 31 1 0.02 0.01 -0.03 -0.09 -0.03 0.02 0.46 0.09 0.09 32 1 0.01 0.07 -0.01 -0.07 -0.08 0.00 0.49 0.10 0.09 33 1 0.01 -0.01 0.03 -0.01 0.01 -0.03 0.04 0.01 0.00 34 1 -0.02 0.02 0.01 0.08 0.01 0.00 -0.46 -0.10 -0.07 35 1 -0.02 -0.01 0.00 0.09 0.02 0.02 -0.50 -0.11 -0.08 36 1 -0.02 0.22 -0.08 0.05 0.17 -0.22 0.01 0.00 -0.01 37 1 0.10 0.13 -0.01 -0.15 0.08 -0.16 -0.02 0.00 -0.01 38 9 -0.01 0.00 0.00 -0.02 -0.04 0.02 0.00 0.00 0.00 39 9 0.02 -0.02 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 40 9 0.01 0.01 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 932.4123 954.8845 965.9875 Red. masses -- 1.3869 1.3065 1.2890 Frc consts -- 0.7104 0.7019 0.7087 IR Inten -- 6.5299 0.8931 0.2852 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 0.02 -0.01 3 6 0.00 0.00 -0.01 0.00 -0.11 0.07 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.07 -0.05 0.00 -0.01 0.00 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.05 7 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.10 0.07 8 1 -0.01 -0.01 0.01 0.00 0.04 -0.03 0.00 0.64 -0.43 9 1 0.00 0.00 0.00 -0.01 -0.02 0.02 -0.01 -0.51 0.34 10 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.02 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 7 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.02 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 1 0.00 -0.02 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 20 1 0.02 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.05 0.03 0.01 0.01 0.01 0.00 0.00 0.00 0.00 23 1 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.01 0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 25 6 -0.06 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.10 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 -0.10 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.08 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.50 -0.10 -0.09 -0.02 0.00 0.00 0.01 0.00 0.00 32 1 -0.06 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 33 1 0.57 0.12 0.09 0.02 0.00 0.00 0.00 0.00 0.00 34 1 0.10 0.03 0.01 0.00 0.00 0.00 0.01 0.00 0.00 35 1 -0.56 -0.12 -0.08 -0.02 0.00 0.00 -0.01 0.00 0.00 36 1 0.00 0.00 -0.01 0.00 -0.44 0.29 0.00 0.01 -0.01 37 1 -0.01 -0.04 0.02 -0.02 0.70 -0.44 0.00 -0.03 0.02 38 9 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 39 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 973.3449 986.2176 999.2576 Red. masses -- 1.3495 2.1237 1.2572 Frc consts -- 0.7533 1.2170 0.7396 IR Inten -- 0.0489 14.0630 2.4499 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.03 0.01 0.01 0.00 0.00 0.00 8 1 0.00 -0.01 0.01 -0.05 0.00 0.00 -0.01 0.00 0.00 9 1 0.00 0.01 -0.01 -0.02 0.01 0.02 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.05 -0.02 -0.04 0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.05 0.06 -0.01 0.00 0.00 12 6 0.00 0.00 0.00 -0.05 -0.02 0.00 0.00 0.01 0.01 13 6 -0.01 -0.01 0.00 -0.12 -0.12 -0.09 0.00 -0.01 0.00 14 7 0.00 0.00 0.01 -0.01 0.08 0.11 0.00 0.00 0.00 15 6 0.01 0.00 0.00 0.15 0.01 -0.01 0.00 0.00 0.00 16 1 0.02 0.00 -0.02 0.42 -0.03 -0.44 0.02 0.00 -0.02 17 1 -0.01 0.00 0.00 -0.32 0.00 0.07 -0.02 0.00 0.00 18 1 0.00 0.00 -0.01 0.00 -0.03 -0.27 0.00 0.00 -0.01 19 1 -0.01 0.02 0.01 -0.29 0.32 0.22 -0.01 0.01 0.01 20 1 0.00 0.00 0.00 -0.06 -0.10 -0.10 -0.01 -0.01 0.00 21 1 -0.01 -0.01 -0.01 -0.17 -0.12 -0.03 -0.01 -0.01 0.00 22 1 0.01 0.00 0.00 0.10 0.01 -0.03 0.01 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 0.00 24 1 0.01 0.01 0.00 0.10 0.11 0.05 -0.01 0.00 0.00 25 6 0.01 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 26 6 0.08 0.02 0.01 0.00 0.00 0.00 0.03 0.01 0.00 27 6 -0.09 -0.02 -0.02 0.02 -0.02 -0.02 -0.06 -0.01 -0.01 28 6 0.02 0.01 0.00 -0.01 0.00 0.00 0.08 0.01 0.01 29 6 0.07 0.02 0.01 0.00 -0.01 0.02 -0.08 -0.02 -0.01 30 6 -0.09 -0.02 -0.02 0.01 0.00 0.00 0.05 0.01 0.01 31 1 0.49 0.10 0.09 -0.04 -0.02 0.00 -0.34 -0.06 -0.06 32 1 -0.41 -0.09 -0.07 -0.02 -0.02 0.01 0.53 0.12 0.09 33 1 -0.13 -0.03 -0.02 0.06 0.02 0.02 -0.52 -0.12 -0.08 34 1 0.53 0.11 0.08 -0.06 -0.05 -0.02 0.43 0.09 0.07 35 1 -0.44 -0.10 -0.07 0.03 0.01 0.00 -0.22 -0.04 -0.04 36 1 0.00 0.00 0.00 0.01 -0.03 0.02 0.00 0.00 0.00 37 1 0.00 0.00 -0.01 -0.01 0.01 -0.03 0.00 0.00 0.00 38 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1017.7192 1028.3915 1031.9125 Red. masses -- 6.0276 3.3668 3.3071 Frc consts -- 3.6784 2.0979 2.0749 IR Inten -- 6.6608 15.5464 93.5409 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.07 -0.01 -0.01 0.02 0.01 0.01 2 6 -0.01 0.00 0.00 -0.10 -0.02 -0.01 0.02 0.00 0.01 3 6 0.00 -0.01 -0.01 -0.02 0.11 0.15 0.02 0.03 0.05 4 6 0.01 0.00 -0.01 0.10 -0.13 -0.19 -0.01 0.02 0.02 5 6 0.02 0.00 0.00 -0.01 0.00 0.00 -0.09 -0.01 -0.01 6 6 0.00 0.01 0.01 -0.01 0.13 0.21 0.00 -0.02 -0.03 7 6 -0.02 0.00 0.01 0.07 -0.09 -0.15 0.08 -0.03 -0.04 8 1 -0.03 0.00 0.00 -0.12 -0.21 -0.28 0.13 -0.01 -0.01 9 1 -0.02 0.02 0.01 -0.37 0.21 0.30 0.06 -0.04 -0.05 10 8 0.04 -0.01 -0.02 0.00 0.00 0.01 -0.16 0.04 0.12 11 6 -0.06 0.00 0.03 0.01 0.00 0.00 0.26 0.05 -0.13 12 6 0.01 0.03 0.01 0.01 0.00 -0.01 -0.03 -0.13 -0.04 13 6 0.02 -0.01 0.00 -0.02 0.00 0.01 -0.05 0.06 -0.01 14 7 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.01 -0.01 0.02 15 6 -0.01 0.00 0.00 0.01 0.00 -0.01 0.04 -0.02 -0.01 16 1 -0.01 -0.01 0.02 0.01 0.00 -0.01 0.01 0.04 -0.05 17 1 0.02 -0.01 -0.01 0.01 0.00 0.00 -0.08 0.04 0.03 18 1 -0.02 0.00 0.03 0.01 0.00 -0.01 0.10 0.02 -0.11 19 1 0.03 -0.01 -0.01 0.00 0.01 0.01 -0.11 0.01 0.04 20 1 -0.01 0.04 0.02 -0.03 0.01 0.02 0.04 -0.16 -0.08 21 1 0.02 -0.01 -0.05 -0.03 -0.01 0.00 -0.04 0.06 0.21 22 1 -0.02 -0.02 0.00 0.02 -0.01 -0.02 -0.01 0.09 0.00 23 1 0.09 0.05 0.05 0.03 0.00 -0.01 -0.41 -0.24 -0.21 24 1 -0.08 -0.12 0.01 -0.02 -0.01 0.00 0.42 0.33 -0.09 25 6 -0.01 0.02 0.01 0.00 0.00 0.00 -0.02 0.05 -0.04 26 6 -0.02 -0.16 0.35 0.00 0.00 0.00 0.01 -0.03 0.07 27 6 0.01 -0.03 -0.06 0.00 0.00 0.00 0.00 -0.01 -0.02 28 6 -0.07 0.35 -0.02 0.00 0.00 0.00 0.00 0.04 -0.03 29 6 -0.01 -0.02 0.05 0.00 0.00 0.00 -0.01 -0.04 0.06 30 6 0.10 -0.19 -0.34 0.00 0.00 0.00 0.01 0.00 0.00 31 1 0.07 -0.15 -0.39 0.00 0.01 0.00 -0.06 0.02 -0.04 32 1 0.00 0.05 0.07 0.00 0.00 0.00 0.05 -0.08 0.05 33 1 -0.10 0.36 0.00 0.00 -0.01 0.00 -0.01 0.03 -0.13 34 1 0.03 0.02 -0.06 0.01 0.00 0.00 0.03 0.07 -0.06 35 1 -0.04 -0.10 0.39 -0.02 0.00 -0.01 -0.08 -0.09 0.04 36 1 -0.01 -0.02 -0.02 -0.15 -0.22 -0.41 0.05 0.00 0.10 37 1 -0.01 0.00 -0.01 -0.27 0.11 0.24 0.02 0.04 0.05 38 9 0.00 0.00 0.00 0.02 0.03 -0.01 0.00 -0.01 0.00 39 9 0.00 0.00 0.00 0.03 -0.02 -0.01 -0.01 0.00 0.00 40 9 0.00 0.00 0.00 0.01 0.00 0.03 -0.01 0.00 -0.01 55 56 57 A A A Frequencies -- 1042.3897 1056.0894 1067.7578 Red. masses -- 2.8837 2.4758 2.2345 Frc consts -- 1.8461 1.6269 1.5010 IR Inten -- 61.1000 1.4927 14.4133 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 0.00 0.00 0.00 -0.03 -0.01 -0.01 2 6 0.03 0.00 0.01 0.00 0.00 0.00 -0.03 -0.01 -0.01 3 6 0.01 0.01 0.02 -0.01 0.00 0.00 0.00 -0.01 -0.01 4 6 -0.02 0.01 0.02 0.01 -0.01 -0.01 0.01 0.01 0.01 5 6 -0.05 0.00 0.00 0.01 0.01 0.01 0.01 -0.01 -0.01 6 6 0.00 -0.02 -0.03 0.00 0.00 0.00 0.01 0.01 0.01 7 6 0.04 -0.01 -0.01 0.01 0.00 0.00 -0.02 0.01 0.01 8 1 0.06 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 0.02 9 1 0.04 -0.03 -0.05 -0.04 0.01 0.01 0.04 0.00 0.01 10 8 -0.08 0.03 0.06 0.00 0.02 0.03 0.03 -0.03 -0.06 11 6 0.06 -0.09 -0.10 0.00 -0.01 -0.07 -0.02 0.10 0.10 12 6 0.14 0.10 -0.07 -0.09 0.04 0.14 0.02 -0.12 -0.11 13 6 -0.11 -0.07 0.09 0.10 -0.02 -0.13 -0.07 0.06 0.08 14 7 -0.06 0.04 0.05 0.04 -0.01 -0.04 -0.01 -0.01 0.02 15 6 0.07 0.01 -0.04 -0.02 0.01 0.06 -0.01 -0.02 -0.05 16 1 0.13 -0.03 -0.07 0.11 -0.01 -0.16 -0.18 0.03 0.18 17 1 0.08 -0.02 -0.05 -0.26 -0.02 0.10 0.20 0.05 -0.06 18 1 0.00 -0.01 0.00 -0.11 -0.03 -0.07 0.15 0.04 0.04 19 1 0.03 0.07 0.05 -0.18 -0.09 0.00 0.14 0.07 0.00 20 1 -0.26 0.16 0.19 0.06 -0.15 -0.15 0.08 0.04 0.04 21 1 -0.28 -0.12 -0.11 0.22 0.01 -0.04 -0.08 0.06 0.13 22 1 0.12 -0.17 -0.14 -0.25 0.07 0.18 0.20 0.06 -0.11 23 1 0.46 0.19 0.09 -0.20 0.01 0.07 -0.05 -0.13 -0.17 24 1 -0.14 -0.33 -0.10 0.03 0.07 -0.05 0.09 0.25 0.11 25 6 -0.01 -0.10 0.01 0.02 -0.03 -0.01 0.00 0.06 0.00 26 6 0.02 -0.03 -0.01 0.01 -0.05 -0.03 0.01 -0.02 -0.05 27 6 -0.03 0.06 0.12 -0.03 0.04 0.14 -0.01 -0.02 0.08 28 6 -0.01 0.05 0.00 -0.02 0.11 -0.02 -0.02 0.10 0.00 29 6 0.01 0.04 -0.12 0.02 0.01 -0.13 0.01 -0.01 -0.09 30 6 0.01 -0.02 0.01 0.00 -0.03 0.05 0.00 -0.04 0.05 31 1 -0.01 -0.07 0.03 0.03 -0.22 0.18 0.00 -0.31 0.22 32 1 0.04 -0.05 -0.17 0.10 -0.24 -0.27 0.10 -0.23 -0.21 33 1 0.00 0.07 -0.03 -0.02 0.12 -0.06 -0.04 0.11 0.06 34 1 -0.03 -0.02 0.18 -0.01 -0.15 0.28 0.03 -0.28 0.26 35 1 0.01 -0.14 -0.06 0.09 -0.28 -0.13 0.06 -0.22 -0.15 36 1 -0.02 0.02 0.01 -0.01 -0.02 -0.03 0.05 0.01 0.05 37 1 0.02 0.01 0.03 -0.05 0.00 0.01 0.06 -0.01 -0.03 38 9 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 39 9 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 40 9 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 58 59 60 A A A Frequencies -- 1093.6750 1099.7580 1113.9531 Red. masses -- 3.5156 1.8008 1.5417 Frc consts -- 2.4775 1.2832 1.1272 IR Inten -- 96.7652 25.1022 2.1268 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.05 0.04 0.02 0.00 0.00 0.01 0.00 0.00 2 6 0.25 0.04 0.06 0.03 0.01 0.01 0.02 0.00 0.00 3 6 -0.01 0.05 0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.10 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.03 0.00 0.01 0.01 0.01 0.00 0.01 0.00 0.00 6 6 -0.08 -0.03 -0.05 -0.01 -0.01 -0.01 0.00 0.00 0.00 7 6 0.03 -0.05 -0.08 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 -0.22 -0.20 -0.29 -0.03 -0.02 -0.03 -0.03 -0.01 -0.02 9 1 -0.46 0.04 0.04 -0.04 0.00 0.00 -0.05 0.01 0.01 10 8 0.03 -0.01 -0.03 0.02 0.00 -0.01 0.02 0.00 -0.02 11 6 0.00 0.03 0.05 -0.13 -0.03 -0.04 -0.01 0.00 0.05 12 6 -0.03 -0.02 -0.01 0.14 -0.05 0.03 -0.03 0.01 -0.01 13 6 0.01 -0.01 0.00 -0.06 0.10 0.02 0.00 -0.04 0.00 14 7 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.02 15 6 -0.01 0.00 -0.01 0.02 -0.05 0.04 -0.02 0.02 -0.02 16 1 -0.03 -0.01 0.05 -0.05 0.11 -0.09 0.01 -0.06 0.07 17 1 0.07 -0.01 -0.03 -0.30 0.11 0.15 0.18 -0.05 -0.09 18 1 -0.01 0.00 0.05 0.21 0.04 -0.27 -0.10 -0.02 0.15 19 1 0.06 0.03 0.00 -0.23 -0.14 0.01 0.14 0.10 0.00 20 1 0.07 0.04 0.00 -0.26 -0.27 -0.02 0.14 0.11 0.00 21 1 0.00 -0.01 -0.03 0.09 0.16 0.31 -0.09 -0.07 -0.09 22 1 0.00 -0.02 -0.02 0.16 0.26 0.10 0.11 -0.01 -0.04 23 1 -0.04 -0.02 0.01 0.13 -0.05 -0.25 -0.06 0.00 0.05 24 1 0.01 0.03 0.05 -0.19 0.05 -0.01 0.02 0.09 0.06 25 6 -0.01 0.03 0.01 0.04 0.00 -0.02 0.01 -0.01 -0.05 26 6 0.00 0.02 -0.02 -0.01 -0.03 0.02 0.01 -0.09 0.05 27 6 0.01 -0.03 -0.01 -0.01 0.02 0.02 -0.02 0.06 0.05 28 6 -0.01 0.01 0.02 0.01 0.00 -0.03 0.01 0.00 -0.08 29 6 0.00 0.01 -0.01 0.00 -0.02 0.02 0.00 -0.04 0.05 30 6 0.01 -0.02 0.00 -0.02 0.03 0.01 -0.03 0.09 0.03 31 1 0.00 -0.14 0.07 0.03 0.14 -0.04 -0.05 0.40 -0.17 32 1 0.00 0.02 -0.01 0.02 -0.07 0.00 0.06 -0.24 -0.04 33 1 -0.03 0.02 0.13 0.03 -0.01 -0.17 0.08 -0.02 -0.49 34 1 0.02 -0.11 0.04 -0.02 0.11 -0.04 -0.04 0.25 -0.07 35 1 -0.02 0.06 -0.01 0.07 -0.10 -0.01 0.10 -0.40 -0.10 36 1 -0.29 -0.09 -0.13 -0.05 0.00 -0.04 -0.01 -0.01 0.00 37 1 -0.39 0.11 0.19 -0.04 0.01 0.02 -0.04 0.01 0.01 38 9 -0.06 -0.07 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 39 9 -0.07 0.05 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 40 9 -0.05 -0.02 -0.09 0.00 0.00 -0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 1142.1990 1149.0926 1174.3239 Red. masses -- 1.5122 2.2401 1.9931 Frc consts -- 1.1624 1.7427 1.6194 IR Inten -- 52.0219 30.0293 13.8554 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 -0.08 0.00 0.00 0.00 0.00 0.01 0.00 2 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.04 0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.08 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 5 6 0.00 -0.02 -0.04 -0.01 0.00 0.00 -0.01 -0.01 -0.01 6 6 0.06 0.03 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 7 6 -0.07 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 8 1 -0.42 -0.18 -0.26 -0.01 -0.01 -0.01 0.03 0.01 0.02 9 1 0.57 -0.06 -0.09 0.04 -0.01 -0.01 -0.06 0.01 0.01 10 8 0.00 0.01 0.01 0.00 0.00 0.01 -0.01 -0.01 -0.02 11 6 0.02 0.00 0.01 -0.02 -0.01 -0.04 0.10 0.05 0.10 12 6 -0.01 0.00 0.00 0.05 -0.04 -0.01 -0.06 0.00 -0.09 13 6 0.01 0.00 0.00 -0.12 -0.04 -0.02 -0.04 -0.04 0.01 14 7 0.00 0.00 0.00 0.20 0.00 -0.05 0.13 0.08 -0.07 15 6 0.00 0.00 0.00 -0.11 0.12 0.10 -0.07 -0.07 0.10 16 1 0.00 0.01 -0.01 0.25 -0.17 -0.10 -0.22 0.14 0.03 17 1 -0.03 0.01 0.01 -0.01 -0.19 -0.02 -0.33 0.17 0.22 18 1 0.01 0.00 -0.02 -0.53 -0.08 0.32 0.23 0.06 -0.23 19 1 -0.02 -0.02 0.00 0.28 0.10 -0.06 0.09 -0.11 -0.09 20 1 -0.02 -0.01 0.00 -0.20 -0.16 -0.02 -0.31 -0.05 0.08 21 1 0.02 0.01 -0.01 -0.30 -0.09 0.11 0.13 0.03 -0.08 22 1 -0.06 -0.03 0.00 0.20 0.10 -0.02 -0.34 -0.29 -0.09 23 1 -0.01 0.00 0.01 -0.06 -0.07 -0.12 0.26 0.10 0.07 24 1 -0.04 -0.03 0.01 0.00 0.08 -0.02 0.02 -0.21 0.05 25 6 0.00 0.00 0.00 0.01 0.02 0.00 -0.04 -0.01 0.01 26 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 27 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 30 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 31 1 0.00 0.01 -0.01 0.02 -0.09 0.05 -0.03 0.12 -0.08 32 1 0.00 -0.02 0.00 0.00 0.02 0.01 0.01 -0.06 -0.03 33 1 0.00 0.00 -0.02 -0.01 0.00 0.06 0.01 0.00 -0.04 34 1 0.00 0.00 0.00 0.01 -0.04 0.01 -0.01 0.03 -0.01 35 1 0.00 -0.02 -0.01 0.01 0.05 0.02 0.00 -0.12 -0.06 36 1 -0.37 -0.14 -0.20 -0.01 0.00 -0.01 0.06 0.03 0.05 37 1 0.37 0.00 -0.03 0.02 0.00 0.00 -0.02 0.00 0.01 38 9 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 9 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 9 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 64 65 66 A A A Frequencies -- 1177.4778 1193.9270 1198.1917 Red. masses -- 11.1636 1.1136 1.7820 Frc consts -- 9.1193 0.9352 1.5074 IR Inten -- 253.6442 0.8395 9.5284 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.70 -0.47 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.10 0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 6 6 -0.01 0.02 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 7 6 0.00 0.02 0.01 0.00 0.00 0.00 0.01 0.00 0.00 8 1 0.12 0.01 0.16 0.00 0.00 0.00 0.05 0.02 0.04 9 1 -0.10 0.03 0.04 0.00 0.00 0.00 -0.08 0.01 0.02 10 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.01 0.08 12 6 0.00 0.00 0.01 0.00 0.00 0.00 0.02 -0.01 -0.07 13 6 0.00 0.00 0.00 0.01 0.01 0.01 0.06 0.09 0.07 14 7 -0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.07 -0.10 -0.04 15 6 0.00 0.00 -0.01 0.01 0.01 0.00 0.06 0.09 0.02 16 1 0.01 -0.01 0.00 0.05 -0.02 -0.03 0.38 -0.11 -0.25 17 1 0.02 -0.01 -0.01 0.00 -0.03 -0.01 -0.09 -0.20 -0.04 18 1 -0.02 0.00 0.02 -0.06 -0.01 0.02 -0.37 -0.09 0.09 19 1 0.00 0.01 0.01 -0.03 -0.02 0.00 -0.27 -0.19 -0.02 20 1 0.02 0.00 -0.01 -0.02 -0.01 0.01 -0.26 -0.07 0.10 21 1 -0.01 0.00 0.01 0.01 0.01 0.02 0.10 0.09 0.08 22 1 0.03 0.02 0.01 -0.03 -0.01 0.00 -0.31 -0.17 -0.03 23 1 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.04 -0.01 0.03 24 1 -0.02 0.01 0.00 -0.01 -0.01 0.00 -0.10 -0.23 0.05 25 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.07 0.01 26 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 27 6 0.00 0.00 0.00 0.00 0.04 -0.03 0.01 -0.02 -0.01 28 6 0.00 0.00 0.00 -0.01 0.00 0.06 0.00 0.01 -0.02 29 6 0.00 0.00 0.00 0.01 -0.04 -0.02 0.00 -0.02 0.02 30 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.01 31 1 0.00 -0.02 0.02 -0.01 0.14 -0.09 -0.01 -0.01 0.02 32 1 0.00 0.01 0.01 0.12 -0.42 -0.21 -0.01 0.00 0.03 33 1 0.00 0.00 -0.01 -0.11 0.02 0.66 0.03 0.00 -0.19 34 1 0.00 0.00 0.00 -0.04 0.41 -0.27 0.02 -0.14 0.06 35 1 0.00 -0.01 0.00 0.04 -0.15 -0.08 0.03 -0.15 -0.09 36 1 -0.12 -0.06 -0.10 0.00 0.00 0.00 0.01 0.02 0.01 37 1 0.23 -0.12 -0.01 0.00 0.00 0.00 0.03 -0.01 -0.01 38 9 -0.09 -0.23 0.13 0.00 0.00 0.00 0.00 0.00 0.00 39 9 0.07 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 9 0.03 -0.03 0.14 0.00 0.00 0.00 0.00 0.00 0.00 67 68 69 A A A Frequencies -- 1204.4256 1211.0249 1213.6309 Red. masses -- 2.6411 1.2769 1.3735 Frc consts -- 2.2574 1.1034 1.1919 IR Inten -- 150.8244 21.1117 50.2362 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.19 0.24 -0.01 0.03 0.07 -0.01 0.05 0.11 2 6 0.00 0.02 0.03 -0.01 0.00 0.00 -0.01 0.00 0.00 3 6 0.01 0.01 0.01 0.02 -0.01 -0.01 0.06 -0.01 -0.02 4 6 0.01 0.01 0.01 -0.02 -0.01 -0.01 -0.04 -0.01 -0.02 5 6 -0.05 0.00 0.01 0.02 0.00 0.00 0.03 0.00 0.00 6 6 0.04 0.00 -0.01 0.00 0.00 0.01 -0.02 0.01 0.01 7 6 -0.05 -0.04 -0.06 -0.01 0.00 0.01 0.00 0.01 0.03 8 1 -0.44 -0.23 -0.37 0.03 0.03 0.04 0.15 0.10 0.14 9 1 0.59 -0.10 -0.15 -0.08 0.02 0.03 -0.27 0.05 0.08 10 8 0.03 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 11 6 -0.01 0.01 0.01 0.00 -0.03 0.00 0.01 -0.01 -0.01 12 6 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 0.01 13 6 0.01 0.01 0.01 0.00 -0.02 0.00 0.00 -0.01 -0.01 14 7 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 15 6 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 16 1 0.03 -0.01 -0.02 -0.04 0.02 0.02 -0.02 0.01 0.01 17 1 -0.01 -0.02 0.00 0.00 0.03 0.01 0.01 0.01 0.00 18 1 -0.03 -0.01 0.00 0.05 0.01 -0.02 0.02 0.01 0.00 19 1 -0.03 -0.02 0.00 0.03 0.01 0.00 0.02 0.01 0.00 20 1 -0.01 0.00 0.01 0.01 0.02 0.00 0.01 0.00 -0.01 21 1 0.02 0.01 0.00 -0.03 -0.02 -0.02 -0.02 -0.01 0.00 22 1 -0.03 -0.02 0.00 0.03 0.00 0.00 0.03 0.02 0.01 23 1 0.01 0.01 0.01 -0.05 -0.01 0.02 -0.03 -0.01 0.00 24 1 0.04 0.00 0.00 -0.02 -0.11 -0.01 -0.05 -0.04 0.00 25 6 0.00 -0.01 0.00 -0.01 0.07 0.00 0.00 0.03 0.00 26 6 0.00 0.00 0.00 0.01 -0.04 -0.03 -0.01 0.03 0.01 27 6 0.00 0.00 0.01 0.00 0.02 -0.04 0.00 -0.03 0.01 28 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 29 6 0.00 0.00 -0.01 -0.01 0.02 0.04 0.01 -0.03 -0.01 30 6 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 0.03 -0.02 31 1 0.00 0.05 -0.04 0.04 -0.42 0.28 -0.02 0.21 -0.13 32 1 0.01 -0.03 -0.02 -0.10 0.31 0.18 0.08 -0.26 -0.12 33 1 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.01 34 1 0.00 -0.04 0.03 -0.03 0.31 -0.23 0.03 -0.23 0.14 35 1 -0.02 0.05 0.03 0.14 -0.46 -0.24 -0.06 0.19 0.09 36 1 0.18 0.09 0.14 -0.17 -0.08 -0.12 -0.38 -0.19 -0.27 37 1 -0.16 0.03 0.07 0.22 -0.04 -0.06 0.53 -0.08 -0.14 38 9 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 39 9 0.06 -0.07 -0.04 0.01 -0.01 -0.01 0.01 -0.02 -0.01 40 9 -0.01 -0.02 -0.08 0.00 0.00 -0.02 -0.01 -0.01 -0.04 70 71 72 A A A Frequencies -- 1224.2224 1264.2996 1291.2035 Red. masses -- 2.3611 1.4709 4.4195 Frc consts -- 2.0849 1.3853 4.3412 IR Inten -- 16.0212 3.8556 432.5641 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.04 0.00 0.00 0.00 0.04 0.02 0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.04 -0.06 3 6 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.13 -0.04 -0.06 4 6 0.02 0.00 0.00 0.01 0.00 0.00 0.13 0.05 0.08 5 6 -0.02 0.01 0.01 0.02 0.00 0.01 0.38 0.00 0.00 6 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.05 0.02 0.03 7 6 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.07 0.05 0.07 8 1 -0.03 -0.03 -0.04 -0.02 -0.01 -0.01 -0.46 -0.15 -0.22 9 1 0.15 -0.03 -0.05 0.02 0.00 0.00 -0.09 0.06 0.08 10 8 0.01 0.01 0.02 -0.01 0.00 0.01 -0.25 -0.02 -0.03 11 6 -0.02 -0.13 -0.03 0.03 0.00 -0.01 0.07 -0.02 -0.03 12 6 0.05 0.05 0.03 -0.03 -0.03 0.05 0.01 -0.01 -0.01 13 6 0.01 -0.06 0.00 -0.07 0.05 -0.09 0.01 0.00 0.01 14 7 0.00 0.04 0.00 0.04 -0.03 0.08 0.00 0.00 -0.01 15 6 -0.01 -0.03 0.01 -0.03 0.01 -0.07 0.00 0.00 0.01 16 1 -0.10 0.05 0.04 -0.07 -0.06 0.14 0.00 0.01 -0.01 17 1 -0.05 0.07 0.05 0.30 -0.02 -0.14 -0.03 0.01 0.02 18 1 0.12 0.02 -0.07 0.03 0.02 0.17 -0.01 0.00 -0.01 19 1 0.06 0.00 -0.01 -0.03 0.21 0.13 0.01 -0.01 -0.01 20 1 0.01 0.08 0.03 0.03 -0.25 -0.18 -0.08 0.00 0.03 21 1 -0.13 -0.10 -0.09 0.25 0.16 0.18 -0.04 -0.02 0.00 22 1 0.15 0.03 0.01 -0.22 0.01 0.10 0.09 0.01 -0.02 23 1 -0.27 -0.05 0.08 0.50 0.13 -0.15 -0.06 -0.03 -0.03 24 1 -0.01 -0.42 -0.10 0.05 -0.34 -0.09 -0.39 0.12 0.14 25 6 -0.05 0.25 0.01 -0.03 0.03 0.03 0.00 0.01 -0.02 26 6 -0.01 0.04 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 27 6 0.02 -0.07 -0.04 0.00 0.00 -0.02 0.00 -0.01 0.00 28 6 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 29 6 0.01 -0.08 0.05 0.00 -0.02 0.00 0.00 -0.01 0.01 30 6 -0.01 0.06 -0.02 0.00 0.02 -0.02 0.00 0.01 0.00 31 1 0.00 0.00 0.03 -0.01 0.04 -0.03 0.00 -0.02 0.02 32 1 0.10 -0.39 -0.10 0.00 0.00 0.01 0.02 -0.07 -0.02 33 1 0.00 0.01 -0.01 0.01 0.00 -0.03 0.00 0.00 0.00 34 1 0.06 -0.36 0.14 0.01 -0.08 0.03 0.00 0.00 0.00 35 1 0.07 -0.16 -0.12 0.02 -0.10 -0.07 -0.02 0.08 0.05 36 1 0.14 0.07 0.09 0.00 0.00 -0.01 -0.07 -0.04 -0.09 37 1 -0.23 0.03 0.06 -0.05 0.00 0.01 -0.40 -0.01 0.00 38 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 9 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 9 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 73 74 75 A A A Frequencies -- 1314.8498 1325.7765 1341.0279 Red. masses -- 1.3625 1.4848 1.5797 Frc consts -- 1.3879 1.5376 1.6738 IR Inten -- 7.7715 3.8907 50.3273 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.07 -0.01 -0.02 2 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.04 0.02 0.03 3 6 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 4 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 5 6 0.03 0.02 0.02 -0.01 0.00 0.01 0.02 0.00 -0.01 6 6 0.02 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 8 1 -0.02 -0.01 -0.01 0.03 0.01 0.02 -0.15 -0.07 -0.11 9 1 0.00 0.00 0.00 0.03 0.00 -0.01 -0.16 0.02 0.03 10 8 -0.01 0.00 0.03 0.01 0.01 0.00 -0.01 -0.01 0.02 11 6 -0.03 -0.03 -0.02 0.01 -0.08 0.01 -0.03 0.06 -0.04 12 6 -0.10 -0.02 0.00 -0.06 0.06 -0.03 -0.01 0.02 -0.02 13 6 -0.02 0.02 0.06 -0.01 -0.02 0.01 0.01 -0.03 0.01 14 7 -0.02 -0.02 -0.07 0.02 -0.02 0.03 0.01 -0.01 0.02 15 6 0.02 0.01 0.05 -0.01 0.01 -0.02 0.00 0.00 -0.02 16 1 0.10 0.03 -0.12 -0.01 -0.03 0.04 -0.01 -0.02 0.03 17 1 -0.17 -0.04 0.07 0.10 -0.02 -0.05 0.05 -0.01 -0.03 18 1 -0.08 -0.03 -0.10 0.03 0.01 0.05 0.02 0.01 0.03 19 1 0.08 -0.09 -0.10 -0.07 0.05 0.06 -0.03 0.03 0.04 20 1 0.32 0.18 0.01 -0.44 -0.15 0.08 -0.39 -0.10 0.09 21 1 0.12 0.06 -0.05 0.57 0.18 -0.10 0.35 0.09 -0.10 22 1 0.40 0.08 -0.09 0.28 -0.07 -0.14 0.38 0.07 -0.10 23 1 0.48 0.15 -0.07 0.02 0.08 0.12 -0.36 -0.08 0.11 24 1 0.49 -0.02 -0.15 0.04 0.24 0.08 0.16 -0.10 -0.13 25 6 0.00 0.02 0.01 0.01 0.03 -0.12 -0.01 -0.03 0.13 26 6 0.00 0.00 0.00 -0.01 0.03 0.04 0.01 -0.03 -0.03 27 6 0.00 0.00 -0.01 0.01 -0.05 0.03 -0.01 0.06 -0.04 28 6 0.00 0.00 0.01 0.01 0.00 -0.03 -0.01 0.00 0.04 29 6 0.00 -0.01 0.00 -0.01 0.03 0.04 0.02 -0.05 -0.05 30 6 0.00 0.01 -0.01 0.00 -0.01 0.03 0.00 0.01 -0.03 31 1 0.00 0.00 0.00 0.01 -0.19 0.14 -0.02 0.21 -0.16 32 1 0.00 0.00 0.00 0.05 -0.18 -0.06 -0.06 0.23 0.09 33 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.03 34 1 0.01 -0.04 0.02 -0.01 0.10 -0.07 0.02 -0.14 0.09 35 1 0.01 -0.04 -0.02 -0.04 0.13 0.09 0.05 -0.15 -0.10 36 1 -0.06 -0.05 -0.05 0.00 -0.01 0.00 -0.01 0.00 0.01 37 1 -0.03 0.00 -0.01 0.01 0.00 0.00 0.03 -0.01 -0.02 38 9 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 39 9 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 40 9 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 76 77 78 A A A Frequencies -- 1342.2676 1349.3056 1365.8784 Red. masses -- 1.8966 2.2364 2.9695 Frc consts -- 2.0132 2.3989 3.2641 IR Inten -- 176.9234 163.6159 36.7010 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.02 0.05 0.22 0.02 0.04 0.03 -0.03 -0.04 2 6 -0.10 -0.05 -0.08 -0.16 0.01 0.02 -0.06 0.09 0.14 3 6 0.01 0.00 0.00 -0.09 0.02 0.03 0.07 -0.03 -0.05 4 6 0.05 -0.01 -0.01 0.03 -0.02 -0.03 -0.05 -0.05 -0.08 5 6 -0.01 0.06 0.09 0.00 -0.06 -0.09 0.02 0.09 0.13 6 6 -0.01 0.02 0.03 0.02 0.02 0.04 0.12 -0.03 -0.04 7 6 -0.06 -0.03 -0.04 0.02 0.00 0.00 -0.07 -0.04 -0.06 8 1 0.44 0.23 0.34 -0.18 -0.10 -0.14 -0.09 -0.05 -0.07 9 1 0.52 -0.08 -0.11 -0.14 0.05 0.08 -0.07 0.00 0.00 10 8 0.00 -0.01 -0.02 0.02 0.01 0.02 -0.04 -0.01 -0.01 11 6 0.00 0.04 0.00 -0.03 -0.01 -0.01 -0.02 -0.03 0.02 12 6 0.00 0.00 -0.01 0.00 0.01 0.00 0.03 0.02 -0.03 13 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 14 7 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 16 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.03 0.00 0.03 17 1 0.01 0.00 -0.01 0.01 0.00 0.00 0.02 0.02 -0.01 18 1 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.03 19 1 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.06 -0.01 0.02 20 1 -0.14 -0.03 0.04 -0.04 -0.01 0.01 -0.10 -0.04 0.01 21 1 0.10 0.02 -0.03 0.04 0.01 -0.01 -0.13 -0.04 0.04 22 1 0.12 0.03 -0.03 0.03 0.00 -0.01 -0.23 -0.12 0.00 23 1 -0.15 -0.04 0.03 -0.01 0.01 0.01 -0.01 0.00 0.01 24 1 -0.01 -0.02 -0.02 0.09 0.02 -0.04 0.21 0.19 0.02 25 6 -0.01 -0.02 0.06 0.00 0.00 0.02 0.00 0.01 0.02 26 6 0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 -0.13 -0.05 27 6 0.00 0.03 -0.02 0.00 0.01 -0.01 -0.01 0.06 -0.03 28 6 0.00 0.00 0.02 0.00 0.00 0.01 -0.02 0.00 0.13 29 6 0.01 -0.02 -0.02 0.00 -0.01 -0.01 0.02 -0.07 -0.02 30 6 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.02 0.13 -0.07 31 1 -0.01 0.09 -0.07 0.00 0.03 -0.02 0.03 -0.38 0.27 32 1 -0.03 0.09 0.03 -0.01 0.03 0.01 0.05 -0.17 -0.07 33 1 0.00 0.00 0.01 0.00 0.00 0.01 0.05 -0.01 -0.31 34 1 0.01 -0.06 0.04 0.01 -0.04 0.02 -0.01 0.14 -0.08 35 1 0.02 -0.06 -0.03 0.01 -0.03 -0.02 -0.12 0.40 0.22 36 1 -0.18 -0.12 -0.19 0.49 0.21 0.32 0.06 -0.01 0.00 37 1 -0.29 0.04 0.07 0.60 -0.09 -0.15 0.03 -0.03 -0.05 38 9 -0.02 -0.01 0.00 -0.02 -0.02 0.01 0.00 0.00 0.00 39 9 -0.02 0.01 0.00 -0.03 0.02 0.00 0.00 0.01 0.01 40 9 -0.01 0.00 -0.02 -0.02 0.00 -0.03 0.00 0.00 0.01 79 80 81 A A A Frequencies -- 1367.0441 1384.4709 1402.2378 Red. masses -- 3.4867 1.3690 1.4038 Frc consts -- 3.8391 1.5461 1.6263 IR Inten -- 43.0521 6.0482 15.9477 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.05 -0.01 0.01 0.01 -0.01 0.00 0.00 2 6 0.08 -0.10 -0.15 0.02 -0.03 -0.05 0.01 0.00 0.00 3 6 -0.07 0.04 0.06 -0.03 0.00 0.01 0.01 0.00 0.00 4 6 0.04 0.05 0.08 0.02 0.02 0.03 -0.02 0.00 -0.01 5 6 -0.03 -0.10 -0.15 0.03 -0.02 -0.03 -0.01 0.00 0.00 6 6 -0.13 0.03 0.05 -0.02 0.01 0.01 -0.01 0.00 0.00 7 6 0.08 0.04 0.06 0.01 0.02 0.02 0.00 0.00 0.00 8 1 0.11 0.05 0.08 0.00 0.01 0.02 0.03 0.01 0.01 9 1 0.07 0.00 -0.01 0.00 0.00 0.01 0.02 0.00 -0.01 10 8 0.05 0.01 0.01 -0.01 0.00 0.02 0.01 0.01 -0.02 11 6 0.01 -0.01 -0.01 -0.09 -0.05 0.02 0.03 -0.12 -0.01 12 6 -0.02 0.00 0.02 0.04 0.03 -0.05 0.00 0.03 0.00 13 6 -0.02 -0.01 0.01 0.04 0.01 -0.02 -0.03 0.00 0.00 14 7 0.00 -0.01 -0.01 0.01 0.02 0.02 0.00 0.00 0.00 15 6 0.00 0.00 0.01 -0.01 -0.01 -0.03 0.00 0.00 0.00 16 1 0.02 0.00 -0.02 -0.05 -0.01 0.06 0.02 0.00 -0.02 17 1 -0.01 -0.01 0.00 0.04 0.03 -0.02 0.01 -0.01 0.00 18 1 0.00 0.00 -0.02 0.01 0.01 0.07 0.01 0.00 -0.01 19 1 0.04 0.01 -0.01 -0.14 -0.03 0.05 0.01 0.00 -0.01 20 1 0.08 0.03 -0.01 -0.23 -0.08 0.03 0.11 0.02 -0.03 21 1 0.14 0.05 -0.03 -0.25 -0.09 0.06 0.08 0.03 -0.01 22 1 0.13 0.03 -0.02 -0.33 -0.15 0.00 -0.13 -0.13 -0.01 23 1 0.03 0.02 -0.02 0.02 0.02 0.05 0.17 0.08 -0.04 24 1 -0.12 0.04 0.03 0.74 0.25 -0.12 -0.25 0.70 0.28 25 6 -0.01 0.01 0.04 0.01 0.01 0.00 -0.01 0.03 0.06 26 6 0.04 -0.14 -0.05 -0.01 0.01 0.00 0.00 0.00 0.01 27 6 -0.01 0.07 -0.04 0.00 0.00 0.00 0.00 0.05 -0.05 28 6 -0.03 0.00 0.15 0.00 0.00 -0.01 0.00 0.00 0.00 29 6 0.02 -0.08 -0.03 0.00 0.00 0.00 0.02 -0.07 -0.02 30 6 -0.02 0.14 -0.07 0.00 -0.01 0.00 -0.01 0.02 0.00 31 1 0.03 -0.42 0.30 0.00 0.05 -0.03 -0.01 0.12 -0.07 32 1 0.05 -0.16 -0.06 -0.01 0.02 0.01 -0.06 0.20 0.11 33 1 0.06 -0.01 -0.33 0.00 0.00 0.03 -0.03 0.01 0.17 34 1 -0.01 0.13 -0.08 0.00 -0.03 0.02 0.03 -0.24 0.15 35 1 -0.13 0.41 0.22 0.03 -0.04 -0.02 0.05 -0.20 -0.08 36 1 -0.07 0.01 0.00 -0.12 -0.07 -0.06 0.02 0.01 0.03 37 1 -0.03 0.03 0.05 -0.06 0.01 0.01 0.00 0.01 0.01 38 9 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 9 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 9 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 82 83 84 A A A Frequencies -- 1432.2894 1467.3060 1485.0414 Red. masses -- 1.4712 3.2058 1.1880 Frc consts -- 1.7782 4.0666 1.5436 IR Inten -- 14.7163 7.4062 1.2849 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.03 0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 -0.08 -0.13 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.18 0.04 0.06 0.00 0.00 0.00 4 6 0.01 0.00 0.01 -0.19 -0.01 -0.02 0.00 0.00 0.00 5 6 0.01 0.00 0.00 0.05 -0.07 -0.11 0.00 0.00 0.00 6 6 0.01 0.00 0.00 0.20 0.03 0.05 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 0.00 0.00 0.15 0.19 0.29 0.00 0.00 0.00 9 1 -0.02 0.00 0.01 -0.37 0.15 0.22 0.00 0.00 0.00 10 8 -0.01 0.00 0.00 -0.02 0.02 0.03 0.00 0.00 0.00 11 6 -0.04 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 12 6 0.12 0.04 -0.02 0.00 0.00 0.00 -0.02 -0.01 0.00 13 6 -0.14 -0.03 0.02 0.00 0.00 0.00 0.04 0.01 -0.01 14 7 -0.01 -0.02 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 15 6 -0.01 0.01 0.04 0.00 0.00 0.00 -0.10 -0.02 0.06 16 1 0.13 -0.03 -0.15 0.00 0.00 0.00 0.30 -0.07 -0.54 17 1 0.09 -0.06 -0.01 0.00 0.00 0.00 0.58 0.11 -0.05 18 1 0.07 0.03 -0.14 0.00 0.00 0.00 0.34 0.17 -0.20 19 1 0.19 0.06 -0.05 0.00 0.00 0.00 0.00 -0.03 -0.01 20 1 0.44 0.09 -0.09 0.00 0.00 0.00 -0.12 0.07 0.05 21 1 0.53 0.19 -0.12 0.00 0.00 0.00 -0.10 -0.03 0.12 22 1 -0.36 -0.11 0.05 0.02 0.01 0.00 0.05 0.01 -0.01 23 1 -0.31 -0.08 0.08 0.00 0.00 0.00 0.05 0.01 -0.01 24 1 0.19 -0.02 -0.05 0.02 -0.04 -0.03 -0.01 0.00 0.00 25 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.01 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 33 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 34 1 0.00 0.03 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 35 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 36 1 -0.04 -0.02 -0.03 0.27 0.23 0.35 0.00 0.00 0.00 37 1 -0.02 0.00 0.00 -0.38 0.13 0.22 0.00 0.00 0.00 38 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 86 87 A A A Frequencies -- 1502.2488 1509.3948 1518.7998 Red. masses -- 2.1462 1.2116 1.0716 Frc consts -- 2.8537 1.6263 1.4565 IR Inten -- 11.9626 17.8056 4.7741 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 -0.03 -0.03 0.00 -0.01 0.00 0.01 -0.01 -0.01 12 6 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 -0.02 -0.04 13 6 0.00 0.00 0.00 0.03 0.03 -0.05 -0.02 0.00 0.03 14 7 0.00 0.00 0.00 -0.07 -0.03 0.02 0.02 0.00 0.00 15 6 0.00 0.00 0.00 0.05 -0.02 0.05 0.02 -0.04 -0.01 16 1 0.01 -0.01 0.00 -0.14 0.30 -0.13 -0.17 0.35 -0.29 17 1 0.01 0.01 0.00 0.03 0.00 0.05 0.21 0.38 0.08 18 1 0.01 0.01 0.01 -0.26 -0.13 -0.23 -0.31 -0.15 0.17 19 1 -0.04 -0.02 0.01 0.72 0.29 -0.10 -0.17 -0.05 0.03 20 1 0.01 0.00 0.00 -0.26 -0.13 -0.02 0.10 -0.14 -0.04 21 1 0.00 0.00 -0.01 -0.02 0.01 0.10 0.01 0.00 -0.20 22 1 0.03 -0.08 -0.02 -0.04 -0.06 -0.01 -0.07 0.36 0.09 23 1 0.02 0.01 -0.08 0.01 0.01 -0.05 0.07 0.01 0.39 24 1 -0.07 0.30 0.08 0.03 0.03 0.00 -0.02 0.03 0.01 25 6 -0.02 0.01 0.16 0.00 0.00 0.00 0.00 0.00 0.01 26 6 -0.01 0.08 -0.06 0.00 0.00 0.00 0.00 0.01 0.00 27 6 0.03 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 28 6 -0.02 0.01 0.13 0.00 0.00 0.00 0.00 0.00 0.01 29 6 -0.02 0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.03 -0.09 -0.04 0.00 0.00 0.00 0.00 0.00 -0.01 31 1 0.01 0.14 -0.21 0.00 0.01 -0.01 0.00 -0.02 0.01 32 1 0.09 -0.26 -0.23 0.00 0.00 -0.01 0.01 -0.02 -0.01 33 1 0.10 -0.01 -0.60 0.00 0.00 -0.01 0.00 0.00 -0.01 34 1 -0.01 0.28 -0.29 0.00 0.01 -0.01 0.00 -0.01 0.00 35 1 0.06 -0.13 -0.18 0.00 0.00 0.00 0.01 -0.03 -0.01 36 1 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 89 90 A A A Frequencies -- 1521.2063 1544.1039 1545.7564 Red. masses -- 1.0837 1.0693 2.1372 Frc consts -- 1.4775 1.5021 3.0086 IR Inten -- 7.0931 13.6757 5.0563 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 0.00 12 6 0.00 -0.04 -0.05 0.00 0.01 0.01 0.00 0.01 0.01 13 6 0.01 0.01 -0.01 0.01 0.03 0.02 0.00 0.00 0.00 14 7 -0.02 0.00 0.00 -0.03 -0.01 -0.01 -0.01 0.00 0.00 15 6 -0.01 0.02 0.01 -0.01 -0.02 -0.02 0.00 -0.01 -0.01 16 1 0.15 -0.27 0.18 0.25 -0.22 -0.13 0.05 -0.04 -0.03 17 1 -0.16 -0.26 -0.04 -0.25 0.42 0.18 -0.05 0.10 0.04 18 1 0.25 0.12 -0.12 0.25 0.08 0.50 0.05 0.01 0.12 19 1 0.22 0.08 -0.04 0.27 0.08 -0.06 0.05 0.01 -0.01 20 1 -0.06 -0.11 -0.03 0.02 -0.29 -0.07 0.00 -0.02 0.00 21 1 -0.05 -0.01 -0.05 -0.04 0.01 -0.26 0.00 0.00 -0.02 22 1 -0.12 0.50 0.13 0.01 -0.09 -0.02 0.02 -0.11 -0.03 23 1 0.12 0.02 0.54 -0.01 0.00 -0.10 -0.05 -0.01 -0.12 24 1 -0.01 0.06 0.01 0.01 -0.01 0.00 0.01 0.03 -0.01 25 6 0.00 0.00 0.01 0.00 0.01 0.00 0.03 -0.13 0.02 26 6 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.03 0.07 0.09 27 6 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.10 -0.11 28 6 0.00 -0.01 0.01 0.00 0.01 0.00 0.02 -0.10 0.01 29 6 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.04 0.11 0.10 30 6 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.06 -0.10 31 1 0.00 -0.03 0.01 0.00 0.04 -0.02 0.05 -0.39 0.18 32 1 0.01 -0.04 -0.02 -0.01 0.05 0.02 0.12 -0.43 -0.17 33 1 0.01 -0.01 -0.03 0.00 0.01 0.01 0.03 -0.12 0.00 34 1 0.00 -0.02 0.00 -0.01 0.04 -0.02 0.05 -0.40 0.21 35 1 0.01 -0.04 -0.02 -0.01 0.05 0.02 0.11 -0.41 -0.14 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 38 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 92 93 A A A Frequencies -- 1554.4508 1566.1146 1636.0333 Red. masses -- 1.0822 2.6983 6.9021 Frc consts -- 1.5407 3.8993 10.8847 IR Inten -- 0.6965 74.1314 22.5195 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 -0.01 -0.01 0.02 -0.03 -0.05 2 6 0.00 0.00 0.00 0.16 0.03 0.04 -0.07 0.20 0.31 3 6 0.00 0.00 0.00 -0.09 0.04 0.06 0.13 -0.11 -0.16 4 6 0.00 0.00 0.00 -0.09 -0.06 -0.10 0.08 0.14 0.22 5 6 0.00 0.00 0.00 0.19 0.01 0.02 0.04 -0.20 -0.32 6 6 0.00 0.00 0.00 -0.14 0.05 0.07 -0.07 0.10 0.16 7 6 0.00 0.00 0.00 -0.06 -0.07 -0.10 -0.10 -0.14 -0.22 8 1 0.01 0.00 0.00 0.37 0.14 0.22 0.35 0.08 0.12 9 1 0.01 0.00 0.00 0.45 -0.05 -0.07 0.19 0.07 0.10 10 8 0.00 0.00 0.00 -0.05 -0.01 0.00 0.01 0.02 0.03 11 6 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 -0.01 -0.01 12 6 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 -0.04 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 14 7 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.06 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.15 0.26 0.10 0.01 -0.01 0.00 0.00 0.00 0.00 18 1 0.01 -0.02 0.31 0.00 0.00 -0.01 0.00 0.00 0.00 19 1 0.06 0.04 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 20 1 -0.11 0.57 0.13 0.01 -0.02 0.00 0.00 0.00 0.00 21 1 0.17 0.04 0.59 0.00 0.00 -0.02 0.00 0.00 0.00 22 1 -0.05 0.12 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 23 1 0.01 0.00 0.14 -0.02 -0.01 0.00 0.00 0.01 0.00 24 1 0.01 0.02 0.00 0.07 -0.05 -0.03 0.02 -0.01 -0.02 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 26 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 27 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 28 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 31 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.03 -0.01 32 1 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 33 1 0.00 0.00 -0.01 -0.01 0.00 0.03 0.01 -0.01 -0.05 34 1 0.00 0.01 -0.01 0.00 0.01 0.00 0.01 -0.03 0.00 35 1 0.00 0.00 0.00 0.00 0.02 0.01 0.01 -0.02 0.00 36 1 0.01 0.00 0.00 0.39 0.17 0.26 -0.38 -0.08 -0.11 37 1 0.01 0.00 0.00 0.41 -0.03 -0.06 -0.31 -0.05 -0.07 38 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 94 95 96 A A A Frequencies -- 1645.2809 1664.5105 1674.4783 Red. masses -- 5.4779 5.5144 5.7879 Frc consts -- 8.7366 9.0016 9.5616 IR Inten -- 1.5730 1.9106 150.1661 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 2 6 -0.02 0.01 0.02 0.02 0.00 -0.01 -0.22 0.00 0.00 3 6 0.03 -0.01 -0.02 -0.03 0.00 0.01 0.32 -0.03 -0.04 4 6 -0.01 0.01 0.01 0.02 0.00 0.00 -0.23 -0.04 -0.07 5 6 0.00 -0.02 -0.02 -0.01 0.00 0.01 0.17 0.00 -0.01 6 6 -0.02 0.01 0.01 0.03 0.00 0.00 -0.30 0.01 0.01 7 6 0.01 0.00 0.00 -0.02 0.00 -0.01 0.27 0.07 0.11 8 1 0.00 -0.01 -0.02 0.02 0.02 0.02 -0.22 -0.18 -0.28 9 1 0.02 0.00 0.00 -0.02 0.01 0.01 0.29 -0.10 -0.15 10 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 11 6 0.01 -0.01 -0.03 0.01 -0.03 0.00 -0.02 0.01 0.01 12 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.01 0.00 0.00 0.03 0.00 -0.01 0.00 0.00 23 1 0.01 0.00 0.01 0.03 0.01 0.03 -0.02 -0.01 0.00 24 1 -0.04 0.22 0.04 -0.03 0.00 0.02 0.06 -0.05 -0.02 25 6 -0.05 0.01 0.30 -0.04 0.21 -0.01 0.00 0.02 -0.02 26 6 0.05 -0.10 -0.18 0.07 -0.29 -0.07 0.00 -0.02 0.01 27 6 -0.02 -0.07 0.21 -0.04 0.26 -0.08 0.00 0.03 -0.02 28 6 0.06 -0.01 -0.35 0.03 -0.14 0.00 0.00 -0.01 0.02 29 6 -0.05 0.07 0.19 -0.07 0.27 0.05 0.00 0.02 -0.01 30 6 0.01 0.09 -0.19 0.04 -0.28 0.10 0.00 -0.03 0.02 31 1 0.05 -0.29 0.05 -0.01 0.29 -0.29 -0.01 0.05 -0.03 32 1 0.04 -0.23 0.07 0.09 -0.25 -0.21 0.01 -0.01 -0.02 33 1 -0.08 0.02 0.48 0.03 -0.15 0.02 0.01 -0.01 -0.02 34 1 -0.06 0.25 0.03 0.01 -0.22 0.24 0.00 -0.04 0.02 35 1 -0.07 0.29 0.01 -0.11 0.32 0.24 0.00 0.02 0.03 36 1 -0.03 0.00 0.00 0.00 -0.01 -0.02 0.13 0.14 0.22 37 1 -0.06 0.00 0.01 0.04 -0.01 -0.01 -0.41 0.09 0.14 38 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 98 99 A A A Frequencies -- 2950.3238 2955.8518 3026.4695 Red. masses -- 1.0644 1.0680 1.0837 Frc consts -- 5.4586 5.4977 5.8485 IR Inten -- 40.0054 123.1399 10.5620 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 -0.07 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 13 6 -0.02 0.04 0.01 0.02 -0.06 -0.01 0.00 -0.01 0.01 14 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.03 -0.05 -0.01 0.02 -0.04 0.00 0.00 0.00 0.00 16 1 -0.08 -0.09 -0.04 -0.06 -0.07 -0.03 0.00 0.00 0.00 17 1 0.03 -0.06 0.12 0.02 -0.04 0.07 0.00 0.00 0.00 18 1 -0.28 0.71 0.01 -0.23 0.55 0.02 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 20 1 -0.03 0.04 -0.11 0.03 -0.04 0.10 -0.03 0.03 -0.12 21 1 0.20 -0.56 0.02 -0.24 0.74 -0.02 -0.01 0.03 0.00 22 1 0.00 0.00 -0.01 0.00 0.00 0.02 -0.05 0.06 -0.22 23 1 -0.01 0.02 0.00 0.01 -0.03 0.00 0.01 -0.03 0.01 24 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.23 -0.23 0.90 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100 101 102 A A A Frequencies -- 3033.8742 3050.2514 3072.7565 Red. masses -- 1.0850 1.0675 1.0735 Frc consts -- 5.8840 5.8521 5.9716 IR Inten -- 12.8081 39.2209 46.3255 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 12 6 0.01 0.00 0.03 0.00 -0.02 -0.06 0.00 0.00 0.00 13 6 -0.02 0.03 -0.07 -0.01 0.01 -0.03 0.00 0.00 0.00 14 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 -0.05 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.34 -0.30 -0.20 17 1 -0.01 0.00 -0.02 0.00 0.00 -0.01 0.17 -0.24 0.79 18 1 -0.01 0.03 0.00 0.00 0.01 0.00 0.07 -0.17 -0.01 19 1 0.00 0.01 -0.02 0.00 0.00 -0.01 -0.01 0.01 -0.01 20 1 0.21 -0.21 0.85 0.08 -0.08 0.34 0.01 0.00 0.02 21 1 0.04 -0.12 -0.02 0.02 -0.05 -0.01 -0.01 0.01 0.00 22 1 -0.09 0.10 -0.38 0.17 -0.20 0.73 0.00 0.00 0.00 23 1 0.03 -0.07 0.01 -0.13 0.42 -0.02 0.00 0.00 0.00 24 1 0.01 -0.01 0.03 0.06 -0.06 0.24 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 103 104 105 A A A Frequencies -- 3107.8240 3120.6885 3170.7698 Red. masses -- 1.0999 1.1020 1.0876 Frc consts -- 6.2593 6.3230 6.4425 IR Inten -- 29.8330 35.0710 9.9912 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.03 -0.08 0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.06 -0.04 -0.07 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.59 0.54 0.32 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.10 -0.16 0.47 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.03 0.04 -0.02 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.01 0.01 -0.02 0.00 0.00 0.00 20 1 -0.02 0.02 -0.10 0.00 0.00 0.01 0.00 0.00 0.01 21 1 -0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.09 0.09 -0.39 0.00 0.00 0.00 0.00 0.00 0.01 23 1 -0.26 0.86 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 24 1 -0.02 0.02 -0.08 0.00 0.00 0.00 0.01 -0.01 0.02 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.07 27 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.06 33 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.11 -0.01 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.17 -0.28 35 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.04 -0.42 0.83 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 106 107 108 A A A Frequencies -- 3186.0390 3195.6887 3205.8679 Red. masses -- 1.0862 1.0905 1.0934 Frc consts -- 6.4962 6.5613 6.6207 IR Inten -- 0.0810 17.1467 24.3907 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.00 -0.01 0.01 27 6 -0.01 0.01 0.02 -0.01 0.03 0.05 -0.01 0.02 0.04 28 6 0.01 -0.05 0.00 0.01 -0.03 0.00 -0.01 0.04 -0.01 29 6 0.00 0.03 -0.05 0.00 -0.02 0.04 0.00 -0.01 0.01 30 6 -0.01 0.01 0.02 0.01 -0.02 -0.03 -0.02 0.03 0.05 31 1 0.07 -0.15 -0.23 -0.10 0.20 0.32 0.18 -0.35 -0.56 32 1 -0.03 -0.30 0.58 0.03 0.23 -0.45 0.01 0.07 -0.12 33 1 -0.12 0.58 -0.04 -0.07 0.34 -0.02 0.09 -0.47 0.04 34 1 0.07 -0.15 -0.24 0.16 -0.33 -0.53 0.12 -0.26 -0.42 35 1 0.01 0.11 -0.21 0.01 0.10 -0.20 0.00 0.06 -0.12 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 3211.4067 3213.1349 3216.5322 Red. masses -- 1.0877 1.0973 1.0895 Frc consts -- 6.6094 6.6747 6.6412 IR Inten -- 4.6710 14.3987 3.5917 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.04 -0.07 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.04 0.02 0.04 0.00 0.00 0.00 0.01 0.00 -0.01 8 1 0.46 -0.28 -0.42 -0.01 0.00 0.01 -0.08 0.05 0.07 9 1 0.22 0.37 0.57 0.00 -0.01 -0.01 -0.02 -0.03 -0.05 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 27 6 0.00 0.00 0.00 -0.01 0.01 0.03 0.00 0.00 0.00 28 6 0.00 0.00 0.00 -0.01 0.05 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.01 -0.03 -0.04 0.00 0.00 0.00 31 1 0.00 0.01 0.01 -0.14 0.28 0.44 0.00 0.00 -0.01 32 1 0.00 0.00 0.01 -0.03 -0.24 0.48 0.00 0.00 -0.01 33 1 0.00 -0.01 0.00 0.11 -0.52 0.04 0.00 0.01 0.00 34 1 0.00 0.00 0.00 0.08 -0.18 -0.28 0.00 0.01 0.01 35 1 0.00 0.00 0.00 0.00 0.04 -0.08 0.00 0.00 0.01 36 1 0.03 -0.02 -0.03 0.01 0.00 0.00 0.17 -0.11 -0.15 37 1 0.03 0.06 0.10 0.00 0.01 0.01 0.27 0.49 0.77 38 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 112 113 114 A A A Frequencies -- 3225.8501 3244.5628 3478.0633 Red. masses -- 1.0949 1.0922 1.0738 Frc consts -- 6.7132 6.7742 7.6534 IR Inten -- 5.2014 5.7736 1.2327 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 0.01 0.02 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.06 0.04 0.05 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.04 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.49 0.29 0.43 -0.02 0.01 0.02 0.00 0.00 0.00 9 1 0.21 0.36 0.55 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.07 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.21 -0.16 0.96 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 36 1 -0.02 0.01 0.02 0.65 -0.41 -0.59 0.00 0.00 0.00 37 1 -0.01 -0.02 -0.03 -0.07 -0.13 -0.20 0.00 0.00 0.00 38 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 7 and mass 14.00307 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 9 and mass 18.99840 Atom 39 has atomic number 9 and mass 18.99840 Atom 40 has atomic number 9 and mass 18.99840 Molecular mass: 309.13405 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3757.437459 15651.771309 17675.622748 X 0.999924 0.009751 -0.007574 Y -0.009744 0.999952 0.000947 Z 0.007583 -0.000873 0.999971 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02305 0.00553 0.00490 Rotational constants (GHZ): 0.48031 0.11531 0.10210 Zero-point vibrational energy 846275.8 (Joules/Mol) 202.26477 (Kcal/Mol) Warning -- explicit consideration of 31 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 29.18 31.05 55.11 62.92 76.00 (Kelvin) 85.72 89.12 118.03 166.58 203.65 242.63 263.04 294.78 306.96 359.73 370.65 391.59 433.32 512.20 570.17 590.32 598.45 601.07 612.86 695.73 736.20 739.96 825.89 851.14 858.36 892.48 912.21 933.64 945.61 1033.22 1062.94 1087.75 1103.41 1127.51 1151.04 1191.34 1217.17 1226.18 1229.30 1245.70 1341.53 1373.86 1389.84 1400.42 1418.95 1437.71 1464.27 1479.62 1484.69 1499.76 1519.48 1536.26 1573.55 1582.30 1602.73 1643.37 1653.29 1689.59 1694.13 1717.79 1723.93 1732.90 1742.39 1746.14 1761.38 1819.04 1857.75 1891.77 1907.49 1929.44 1931.22 1941.35 1965.19 1966.87 1991.94 2017.50 2060.74 2111.12 2136.64 2161.40 2171.68 2185.21 2188.67 2221.62 2224.00 2236.51 2253.29 2353.88 2367.19 2394.86 2409.20 4244.85 4252.81 4354.41 4365.06 4388.63 4421.01 4471.46 4489.97 4562.02 4583.99 4597.88 4612.52 4620.49 4622.98 4627.87 4641.27 4668.20 5004.15 Zero-point correction= 0.322329 (Hartree/Particle) Thermal correction to Energy= 0.342674 Thermal correction to Enthalpy= 0.343618 Thermal correction to Gibbs Free Energy= 0.269684 Sum of electronic and zero-point Energies= -1087.819862 Sum of electronic and thermal Energies= -1087.799517 Sum of electronic and thermal Enthalpies= -1087.798573 Sum of electronic and thermal Free Energies= -1087.872507 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 215.031 76.434 155.607 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.082 Rotational 0.889 2.981 35.296 Vibrational 213.254 70.473 77.229 Vibration 1 0.593 1.986 6.606 Vibration 2 0.593 1.985 6.483 Vibration 3 0.594 1.982 5.345 Vibration 4 0.595 1.980 5.082 Vibration 5 0.596 1.976 4.709 Vibration 6 0.597 1.974 4.471 Vibration 7 0.597 1.972 4.394 Vibration 8 0.600 1.961 3.842 Vibration 9 0.608 1.936 3.170 Vibration 10 0.615 1.912 2.783 Vibration 11 0.625 1.881 2.451 Vibration 12 0.630 1.863 2.299 Vibration 13 0.640 1.833 2.089 Vibration 14 0.644 1.821 2.015 Vibration 15 0.663 1.763 1.730 Vibration 16 0.667 1.750 1.678 Vibration 17 0.675 1.725 1.582 Vibration 18 0.693 1.671 1.410 Vibration 19 0.732 1.563 1.140 Vibration 20 0.763 1.478 0.976 Vibration 21 0.774 1.448 0.926 Vibration 22 0.779 1.436 0.906 Vibration 23 0.781 1.432 0.900 Vibration 24 0.788 1.414 0.872 Vibration 25 0.840 1.287 0.701 Vibration 26 0.867 1.224 0.630 Vibration 27 0.869 1.218 0.623 Vibration 28 0.930 1.087 0.497 Vibration 29 0.949 1.050 0.464 Vibration 30 0.954 1.039 0.456 Vibration 31 0.980 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.899603-124 -124.045949 -285.626354 Total V=0 0.164053D+25 24.214983 55.757060 Vib (Bot) 0.364850-139 -139.437886 -321.067598 Vib (Bot) 1 0.102126D+02 1.009138 2.323627 Vib (Bot) 2 0.959885D+01 0.982219 2.261643 Vib (Bot) 3 0.540241D+01 0.732587 1.686845 Vib (Bot) 4 0.472962D+01 0.674827 1.553846 Vib (Bot) 5 0.391252D+01 0.592456 1.364181 Vib (Bot) 6 0.346628D+01 0.539864 1.243083 Vib (Bot) 7 0.333296D+01 0.522830 1.203861 Vib (Bot) 8 0.250971D+01 0.399624 0.920168 Vib (Bot) 9 0.176676D+01 0.247177 0.569146 Vib (Bot) 10 0.143592D+01 0.157130 0.361805 Vib (Bot) 11 0.119557D+01 0.077575 0.178624 Vib (Bot) 12 0.109754D+01 0.040419 0.093069 Vib (Bot) 13 0.971392D+00 -0.012606 -0.029025 Vib (Bot) 14 0.929707D+00 -0.031654 -0.072886 Vib (Bot) 15 0.780610D+00 -0.107566 -0.247679 Vib (Bot) 16 0.754846D+00 -0.122141 -0.281241 Vib (Bot) 17 0.709282D+00 -0.149181 -0.343503 Vib (Bot) 18 0.631037D+00 -0.199945 -0.460390 Vib (Bot) 19 0.516238D+00 -0.287150 -0.661188 Vib (Bot) 20 0.450982D+00 -0.345841 -0.796328 Vib (Bot) 21 0.431114D+00 -0.365408 -0.841382 Vib (Bot) 22 0.423453D+00 -0.373195 -0.859314 Vib (Bot) 23 0.421022D+00 -0.375696 -0.865071 Vib (Bot) 24 0.410339D+00 -0.386857 -0.890772 Vib (Bot) 25 0.344811D+00 -0.462419 -1.064759 Vib (Bot) 26 0.317855D+00 -0.497771 -1.146160 Vib (Bot) 27 0.315490D+00 -0.501015 -1.153629 Vib (Bot) 28 0.267052D+00 -0.573404 -1.320312 Vib (Bot) 29 0.254594D+00 -0.594151 -1.368083 Vib (Bot) 30 0.251166D+00 -0.600039 -1.381640 Vib (Bot) 31 0.235679D+00 -0.627679 -1.445284 Vib (V=0) 0.665344D+09 8.823046 20.315815 Vib (V=0) 1 0.107249D+02 1.030392 2.372566 Vib (V=0) 2 0.101119D+02 1.004831 2.313709 Vib (V=0) 3 0.592550D+01 0.772725 1.779264 Vib (V=0) 4 0.525598D+01 0.720654 1.659366 Vib (V=0) 5 0.444434D+01 0.647807 1.491631 Vib (V=0) 6 0.400216D+01 0.602294 1.386834 Vib (V=0) 7 0.387025D+01 0.587740 1.353320 Vib (V=0) 8 0.305903D+01 0.485584 1.118099 Vib (V=0) 9 0.233615D+01 0.368500 0.848502 Vib (V=0) 10 0.202048D+01 0.305455 0.703336 Vib (V=0) 11 0.179591D+01 0.254285 0.585513 Vib (V=0) 12 0.170606D+01 0.231995 0.534188 Vib (V=0) 13 0.159252D+01 0.202085 0.465318 Vib (V=0) 14 0.155563D+01 0.191906 0.441881 Vib (V=0) 15 0.142701D+01 0.154428 0.355583 Vib (V=0) 16 0.140542D+01 0.147807 0.340339 Vib (V=0) 17 0.136780D+01 0.136023 0.313205 Vib (V=0) 18 0.130511D+01 0.115648 0.266290 Vib (V=0) 19 0.121868D+01 0.085890 0.197769 Vib (V=0) 20 0.117334D+01 0.069423 0.159853 Vib (V=0) 21 0.116020D+01 0.064532 0.148589 Vib (V=0) 22 0.115522D+01 0.062664 0.144290 Vib (V=0) 23 0.115365D+01 0.062074 0.142931 Vib (V=0) 24 0.114682D+01 0.059496 0.136994 Vib (V=0) 25 0.110737D+01 0.044292 0.101985 Vib (V=0) 26 0.109248D+01 0.038413 0.088450 Vib (V=0) 27 0.109121D+01 0.037910 0.087291 Vib (V=0) 28 0.106685D+01 0.028103 0.064709 Vib (V=0) 29 0.106109D+01 0.025751 0.059294 Vib (V=0) 30 0.105954D+01 0.025117 0.057834 Vib (V=0) 31 0.105276D+01 0.022330 0.051416 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.213637D+09 8.329675 19.179787 Rotational 0.115415D+08 7.062261 16.261458 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018611 -0.000012912 -0.000005284 2 6 0.000005126 0.000022621 -0.000003383 3 6 -0.000003403 -0.000012076 -0.000016288 4 6 -0.000005766 -0.000003857 0.000024785 5 6 0.000013963 0.000020376 0.000015678 6 6 -0.000013149 -0.000019626 -0.000025181 7 6 -0.000004830 -0.000008937 0.000018986 8 1 -0.000007853 0.000000705 -0.000005276 9 1 -0.000005477 0.000002710 0.000004782 10 8 0.000002765 0.000026063 -0.000003596 11 6 -0.000008830 -0.000026599 -0.000000865 12 6 0.000003483 -0.000002703 -0.000006257 13 6 -0.000001468 -0.000004341 -0.000008049 14 7 -0.000002951 -0.000008517 -0.000005912 15 6 0.000004842 0.000001354 0.000003808 16 1 0.000001882 -0.000005188 0.000002314 17 1 0.000005723 -0.000003074 -0.000001874 18 1 0.000001778 -0.000003799 -0.000002031 19 1 -0.000003262 -0.000001138 0.000003087 20 1 0.000004096 -0.000000771 -0.000003660 21 1 0.000001387 -0.000002592 0.000002684 22 1 -0.000001116 -0.000000062 -0.000000739 23 1 0.000004069 -0.000003032 0.000002117 24 1 0.000004524 0.000000467 0.000003741 25 6 -0.000001189 0.000001150 0.000000232 26 6 0.000000180 0.000007466 -0.000005178 27 6 0.000007858 0.000002193 -0.000000187 28 6 0.000000579 0.000001636 0.000003358 29 6 -0.000002542 0.000003767 -0.000000781 30 6 0.000007769 -0.000001846 0.000001217 31 1 -0.000003116 0.000001083 0.000000702 32 1 -0.000000636 0.000003243 0.000003039 33 1 0.000003127 0.000005964 -0.000000018 34 1 0.000005522 0.000003695 0.000000523 35 1 0.000005757 -0.000002480 0.000003551 36 1 -0.000001172 0.000003063 0.000000080 37 1 -0.000000399 0.000004192 -0.000003161 38 9 -0.000008530 0.000015919 0.000002654 39 9 0.000006458 -0.000008972 0.000000297 40 9 0.000003413 0.000004853 0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026599 RMS 0.000008071 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024585 RMS 0.000004595 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00092 0.00147 0.00308 0.00374 0.00386 Eigenvalues --- 0.00411 0.00523 0.01431 0.01571 0.01676 Eigenvalues --- 0.01738 0.01754 0.01780 0.01967 0.02134 Eigenvalues --- 0.02181 0.02258 0.02275 0.02398 0.02424 Eigenvalues --- 0.02508 0.02698 0.02775 0.02794 0.02835 Eigenvalues --- 0.02904 0.03306 0.03548 0.04026 0.04729 Eigenvalues --- 0.05071 0.05100 0.06452 0.06568 0.06725 Eigenvalues --- 0.07142 0.07608 0.08635 0.10273 0.11065 Eigenvalues --- 0.11155 0.11491 0.11612 0.11704 0.12019 Eigenvalues --- 0.12071 0.12522 0.12860 0.13000 0.13075 Eigenvalues --- 0.13353 0.13584 0.14006 0.16192 0.16633 Eigenvalues --- 0.17442 0.17934 0.17939 0.19074 0.19126 Eigenvalues --- 0.19266 0.19505 0.19549 0.19867 0.19916 Eigenvalues --- 0.20911 0.21472 0.22039 0.23439 0.24492 Eigenvalues --- 0.25829 0.26216 0.27200 0.28178 0.28950 Eigenvalues --- 0.29622 0.29785 0.30742 0.31164 0.31890 Eigenvalues --- 0.32574 0.33158 0.33623 0.34029 0.34221 Eigenvalues --- 0.34406 0.34686 0.35407 0.35564 0.35988 Eigenvalues --- 0.36019 0.36091 0.36239 0.36421 0.36509 Eigenvalues --- 0.36597 0.36669 0.36674 0.37042 0.37843 Eigenvalues --- 0.39493 0.41944 0.41965 0.42230 0.43134 Eigenvalues --- 0.43259 0.46558 0.47194 0.47414 0.47643 Eigenvalues --- 0.51022 0.51301 0.51652 0.54471 Angle between quadratic step and forces= 75.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031052 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83426 0.00000 0.00000 0.00001 0.00001 2.83427 R2 2.56326 0.00001 0.00000 0.00000 0.00000 2.56326 R3 2.55804 0.00001 0.00000 0.00001 0.00001 2.55805 R4 2.55748 0.00001 0.00000 0.00003 0.00003 2.55751 R5 2.63534 0.00000 0.00000 -0.00003 -0.00003 2.63531 R6 2.64704 0.00001 0.00000 0.00005 0.00005 2.64708 R7 2.63575 0.00002 0.00000 0.00005 0.00005 2.63580 R8 2.05066 0.00000 0.00000 0.00002 0.00002 2.05068 R9 2.64747 -0.00001 0.00000 -0.00004 -0.00004 2.64743 R10 2.04567 0.00000 0.00000 0.00001 0.00001 2.04568 R11 2.65394 0.00002 0.00000 0.00007 0.00007 2.65401 R12 2.57621 -0.00001 0.00000 -0.00004 -0.00004 2.57617 R13 2.62082 -0.00001 0.00000 -0.00004 -0.00004 2.62078 R14 2.05076 0.00000 0.00000 0.00001 0.00001 2.05077 R15 2.05076 0.00000 0.00000 0.00001 0.00001 2.05077 R16 2.72142 -0.00002 0.00000 -0.00009 -0.00009 2.72134 R17 2.90327 -0.00001 0.00000 -0.00002 -0.00002 2.90325 R18 2.07715 0.00000 0.00000 0.00001 0.00001 2.07716 R19 2.87374 0.00001 0.00000 0.00004 0.00004 2.87379 R20 2.89185 -0.00001 0.00000 -0.00002 -0.00002 2.89183 R21 2.07606 0.00000 0.00000 0.00000 0.00000 2.07606 R22 2.06973 0.00000 0.00000 0.00001 0.00001 2.06974 R23 2.76097 0.00000 0.00000 0.00002 0.00002 2.76099 R24 2.07832 0.00000 0.00000 0.00001 0.00001 2.07833 R25 2.09019 0.00000 0.00000 0.00000 0.00000 2.09018 R26 2.75657 0.00001 0.00000 0.00003 0.00003 2.75661 R27 1.92607 0.00000 0.00000 0.00001 0.00001 1.92608 R28 2.06903 0.00000 0.00000 0.00001 0.00001 2.06903 R29 2.07243 0.00000 0.00000 0.00001 0.00001 2.07244 R30 2.09109 0.00000 0.00000 0.00000 0.00000 2.09108 R31 2.64547 0.00001 0.00000 0.00002 0.00002 2.64549 R32 2.64721 0.00000 0.00000 0.00000 0.00000 2.64721 R33 2.63853 0.00000 0.00000 0.00000 0.00000 2.63853 R34 2.05686 0.00000 0.00000 0.00001 0.00001 2.05686 R35 2.63660 0.00001 0.00000 0.00002 0.00002 2.63662 R36 2.05361 0.00000 0.00000 0.00001 0.00001 2.05362 R37 2.63982 0.00000 0.00000 0.00000 0.00000 2.63982 R38 2.05337 0.00000 0.00000 0.00001 0.00001 2.05338 R39 2.63522 0.00001 0.00000 0.00002 0.00002 2.63523 R40 2.05375 0.00000 0.00000 0.00001 0.00001 2.05376 R41 2.05270 0.00000 0.00000 0.00001 0.00001 2.05270 A1 1.95750 -0.00001 0.00000 -0.00002 -0.00002 1.95748 A2 1.95333 0.00000 0.00000 0.00001 0.00001 1.95335 A3 1.95506 -0.00001 0.00000 -0.00004 -0.00004 1.95501 A4 1.85780 0.00002 0.00000 0.00008 0.00008 1.85788 A5 1.85930 0.00000 0.00000 -0.00002 -0.00002 1.85928 A6 1.87468 0.00000 0.00000 -0.00001 -0.00001 1.87467 A7 2.10088 0.00000 0.00000 -0.00001 -0.00001 2.10087 A8 2.09750 0.00000 0.00000 -0.00001 -0.00001 2.09750 A9 2.08369 0.00000 0.00000 0.00001 0.00001 2.08371 A10 2.10926 0.00000 0.00000 0.00000 0.00000 2.10926 A11 2.09004 0.00000 0.00000 0.00001 0.00001 2.09005 A12 2.08388 0.00000 0.00000 -0.00001 -0.00001 2.08388 A13 2.08666 0.00000 0.00000 -0.00001 -0.00001 2.08665 A14 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A15 2.11332 0.00000 0.00000 0.00002 0.00002 2.11333 A16 2.08835 0.00000 0.00000 0.00001 0.00001 2.08836 A17 2.18578 0.00000 0.00000 0.00000 0.00000 2.18578 A18 2.00900 0.00000 0.00000 -0.00001 -0.00001 2.00899 A19 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A20 2.06804 0.00000 0.00000 -0.00006 -0.00006 2.06799 A21 2.11551 0.00000 0.00000 0.00006 0.00006 2.11557 A22 2.09881 0.00000 0.00000 -0.00001 -0.00001 2.09879 A23 2.09206 0.00000 0.00000 -0.00003 -0.00003 2.09202 A24 2.09225 0.00000 0.00000 0.00005 0.00005 2.09230 A25 2.10346 0.00001 0.00000 0.00006 0.00006 2.10352 A26 1.82369 0.00000 0.00000 0.00001 0.00001 1.82370 A27 1.89851 0.00001 0.00000 0.00006 0.00006 1.89857 A28 1.95123 -0.00001 0.00000 -0.00006 -0.00006 1.95117 A29 1.89727 -0.00001 0.00000 -0.00007 -0.00007 1.89720 A30 1.98033 0.00001 0.00000 0.00009 0.00009 1.98042 A31 1.90956 0.00000 0.00000 -0.00003 -0.00003 1.90953 A32 1.99380 0.00000 0.00000 -0.00002 -0.00002 1.99378 A33 1.88959 0.00000 0.00000 0.00001 0.00001 1.88960 A34 1.88714 0.00000 0.00000 0.00003 0.00003 1.88717 A35 1.91948 0.00000 0.00000 0.00001 0.00001 1.91949 A36 1.89987 0.00000 0.00000 -0.00003 -0.00003 1.89984 A37 1.86983 0.00000 0.00000 0.00001 0.00001 1.86984 A38 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A39 1.91132 0.00000 0.00000 0.00001 0.00001 1.91133 A40 1.92474 0.00000 0.00000 0.00001 0.00001 1.92475 A41 1.87537 0.00000 0.00000 0.00001 0.00001 1.87539 A42 1.96907 0.00000 0.00000 -0.00002 -0.00002 1.96905 A43 1.85535 0.00000 0.00000 0.00000 0.00000 1.85535 A44 1.97066 0.00000 0.00000 -0.00002 -0.00002 1.97064 A45 1.89716 0.00000 0.00000 -0.00001 -0.00001 1.89715 A46 1.90177 0.00000 0.00000 -0.00003 -0.00003 1.90173 A47 1.91046 0.00000 0.00000 0.00000 0.00000 1.91046 A48 1.90789 0.00000 0.00000 0.00001 0.00001 1.90790 A49 1.99716 0.00000 0.00000 -0.00003 -0.00003 1.99714 A50 1.87884 0.00000 0.00000 0.00001 0.00001 1.87885 A51 1.88962 0.00000 0.00000 0.00001 0.00001 1.88963 A52 1.87619 0.00000 0.00000 0.00001 0.00001 1.87620 A53 2.10442 0.00001 0.00000 0.00003 0.00003 2.10445 A54 2.10269 0.00000 0.00000 -0.00002 -0.00002 2.10267 A55 2.07563 0.00000 0.00000 -0.00001 -0.00001 2.07563 A56 2.10652 0.00000 0.00000 0.00001 0.00001 2.10653 A57 2.08783 0.00000 0.00000 -0.00002 -0.00002 2.08781 A58 2.08883 0.00000 0.00000 0.00001 0.00001 2.08885 A59 2.09430 0.00000 0.00000 0.00000 0.00000 2.09429 A60 2.09099 0.00000 0.00000 0.00001 0.00001 2.09100 A61 2.09787 0.00000 0.00000 0.00000 0.00000 2.09786 A62 2.08871 0.00000 0.00000 0.00000 0.00000 2.08871 A63 2.09728 0.00000 0.00000 -0.00001 -0.00001 2.09727 A64 2.09717 0.00000 0.00000 0.00001 0.00001 2.09718 A65 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A66 2.09485 0.00000 0.00000 0.00001 0.00001 2.09486 A67 2.08946 0.00000 0.00000 0.00000 0.00000 2.08946 A68 2.10231 0.00000 0.00000 0.00001 0.00001 2.10231 A69 2.08320 0.00000 0.00000 0.00002 0.00002 2.08322 A70 2.09754 0.00000 0.00000 -0.00003 -0.00003 2.09751 D1 -1.57622 0.00001 0.00000 0.00049 0.00049 -1.57573 D2 1.51441 0.00001 0.00000 0.00047 0.00047 1.51488 D3 2.62028 -0.00001 0.00000 0.00039 0.00039 2.62067 D4 -0.57227 -0.00001 0.00000 0.00037 0.00037 -0.57190 D5 0.51359 0.00000 0.00000 0.00043 0.00043 0.51402 D6 -2.67896 0.00000 0.00000 0.00041 0.00041 -2.67855 D7 3.09465 0.00000 0.00000 0.00001 0.00001 3.09466 D8 -0.04928 0.00000 0.00000 0.00005 0.00005 -0.04923 D9 0.00362 0.00000 0.00000 0.00003 0.00003 0.00364 D10 -3.14031 0.00000 0.00000 0.00007 0.00007 -3.14025 D11 -3.09674 0.00000 0.00000 -0.00002 -0.00002 -3.09676 D12 0.05778 0.00000 0.00000 -0.00008 -0.00008 0.05770 D13 -0.00561 0.00000 0.00000 -0.00004 -0.00004 -0.00565 D14 -3.13427 0.00000 0.00000 -0.00010 -0.00010 -3.13437 D15 0.00179 0.00000 0.00000 0.00005 0.00005 0.00184 D16 -3.11928 0.00000 0.00000 0.00007 0.00007 -3.11921 D17 -3.13747 0.00000 0.00000 0.00001 0.00001 -3.13746 D18 0.02464 0.00000 0.00000 0.00003 0.00003 0.02467 D19 -0.00522 0.00000 0.00000 -0.00011 -0.00011 -0.00533 D20 3.12481 0.00000 0.00000 -0.00003 -0.00003 3.12478 D21 3.11549 0.00000 0.00000 -0.00013 -0.00013 3.11535 D22 -0.03767 0.00000 0.00000 -0.00005 -0.00005 -0.03772 D23 0.00326 0.00000 0.00000 0.00010 0.00010 0.00336 D24 3.13408 0.00000 0.00000 0.00011 0.00011 3.13419 D25 -3.12791 0.00000 0.00000 0.00003 0.00003 -3.12788 D26 0.00291 0.00000 0.00000 0.00004 0.00004 0.00295 D27 -0.08732 0.00000 0.00000 -0.00015 -0.00015 -0.08746 D28 3.04318 0.00000 0.00000 -0.00007 -0.00007 3.04311 D29 0.00219 0.00000 0.00000 -0.00002 -0.00002 0.00216 D30 3.13085 0.00000 0.00000 0.00004 0.00004 3.13089 D31 -3.12833 0.00000 0.00000 -0.00003 -0.00003 -3.12837 D32 0.00033 0.00000 0.00000 0.00003 0.00003 0.00035 D33 -2.79617 0.00001 0.00000 0.00035 0.00035 -2.79583 D34 -0.77232 0.00000 0.00000 0.00030 0.00030 -0.77202 D35 1.33830 0.00000 0.00000 0.00027 0.00027 1.33857 D36 3.03102 0.00000 0.00000 0.00033 0.00033 3.03135 D37 -1.10718 0.00000 0.00000 0.00033 0.00033 -1.10685 D38 0.91306 0.00000 0.00000 0.00036 0.00036 0.91342 D39 1.00630 0.00000 0.00000 0.00029 0.00029 1.00659 D40 -3.13190 0.00000 0.00000 0.00029 0.00029 -3.13161 D41 -1.11166 0.00000 0.00000 0.00032 0.00032 -1.11134 D42 -1.12245 0.00000 0.00000 0.00031 0.00031 -1.12214 D43 1.02253 0.00000 0.00000 0.00032 0.00032 1.02285 D44 3.04278 0.00000 0.00000 0.00035 0.00035 3.04312 D45 -2.47745 0.00000 0.00000 0.00013 0.00013 -2.47732 D46 0.69646 0.00000 0.00000 0.00001 0.00001 0.69647 D47 1.74864 0.00000 0.00000 0.00010 0.00010 1.74874 D48 -1.36064 0.00000 0.00000 -0.00002 -0.00002 -1.36066 D49 -0.37325 0.00000 0.00000 0.00015 0.00015 -0.37311 D50 2.80065 0.00000 0.00000 0.00003 0.00003 2.80068 D51 -3.05377 0.00000 0.00000 0.00011 0.00011 -3.05366 D52 -0.99313 0.00000 0.00000 0.00013 0.00013 -0.99300 D53 1.04268 0.00000 0.00000 0.00014 0.00014 1.04282 D54 1.10075 0.00000 0.00000 0.00011 0.00011 1.10086 D55 -3.12180 0.00000 0.00000 0.00012 0.00012 -3.12168 D56 -1.08599 0.00000 0.00000 0.00013 0.00013 -1.08585 D57 -0.94285 0.00000 0.00000 0.00011 0.00011 -0.94274 D58 1.11779 0.00000 0.00000 0.00012 0.00012 1.11791 D59 -3.12958 0.00000 0.00000 0.00013 0.00013 -3.12945 D60 -3.13183 0.00000 0.00000 -0.00013 -0.00013 -3.13196 D61 -1.01944 0.00000 0.00000 -0.00020 -0.00020 -1.01963 D62 1.06877 0.00000 0.00000 -0.00014 -0.00014 1.06863 D63 -3.10203 0.00000 0.00000 -0.00021 -0.00021 -3.10224 D64 -0.97051 0.00000 0.00000 -0.00014 -0.00014 -0.97064 D65 1.14188 0.00000 0.00000 -0.00020 -0.00020 1.14168 D66 3.07619 0.00000 0.00000 -0.00007 -0.00007 3.07612 D67 -1.15303 0.00000 0.00000 -0.00006 -0.00006 -1.15309 D68 0.95193 0.00000 0.00000 -0.00006 -0.00006 0.95186 D69 0.96642 0.00000 0.00000 -0.00002 -0.00002 0.96641 D70 3.02038 0.00000 0.00000 0.00000 0.00000 3.02038 D71 -1.15784 0.00000 0.00000 -0.00001 -0.00001 -1.15785 D72 -3.10262 0.00000 0.00000 -0.00014 -0.00014 -3.10276 D73 0.04140 0.00000 0.00000 -0.00020 -0.00020 0.04120 D74 0.00715 0.00000 0.00000 -0.00002 -0.00002 0.00713 D75 -3.13201 0.00000 0.00000 -0.00008 -0.00008 -3.13209 D76 3.10775 0.00000 0.00000 0.00013 0.00013 3.10789 D77 -0.05164 0.00000 0.00000 0.00011 0.00011 -0.05153 D78 -0.00205 0.00000 0.00000 0.00001 0.00001 -0.00204 D79 3.12174 0.00000 0.00000 -0.00001 -0.00001 3.12173 D80 -0.00648 0.00000 0.00000 0.00001 0.00001 -0.00647 D81 -3.13981 0.00000 0.00000 0.00001 0.00001 -3.13980 D82 3.13268 0.00000 0.00000 0.00007 0.00007 3.13275 D83 -0.00065 0.00000 0.00000 0.00007 0.00007 -0.00058 D84 0.00063 0.00000 0.00000 0.00001 0.00001 0.00064 D85 -3.13465 0.00000 0.00000 0.00003 0.00003 -3.13461 D86 3.13392 0.00000 0.00000 0.00001 0.00001 3.13394 D87 -0.00135 0.00000 0.00000 0.00003 0.00003 -0.00132 D88 0.00444 0.00000 0.00000 -0.00002 -0.00002 0.00442 D89 -3.13370 0.00000 0.00000 -0.00004 -0.00004 -3.13374 D90 3.13972 0.00000 0.00000 -0.00004 -0.00004 3.13967 D91 0.00157 0.00000 0.00000 -0.00006 -0.00006 0.00151 D92 -0.00372 0.00000 0.00000 0.00001 0.00001 -0.00371 D93 -3.12737 0.00000 0.00000 0.00003 0.00003 -3.12733 D94 3.13443 0.00000 0.00000 0.00002 0.00002 3.13446 D95 0.01079 0.00000 0.00000 0.00005 0.00005 0.01084 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001547 0.001800 YES RMS Displacement 0.000311 0.001200 YES Predicted change in Energy=-1.395150D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4998 -DE/DX = 0.0 ! ! R2 R(1,38) 1.3564 -DE/DX = 0.0 ! ! R3 R(1,39) 1.3537 -DE/DX = 0.0 ! ! R4 R(1,40) 1.3534 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3946 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4008 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3948 -DE/DX = 0.0 ! ! R8 R(3,37) 1.0852 -DE/DX = 0.0 ! ! R9 R(4,5) 1.401 -DE/DX = 0.0 ! ! R10 R(4,36) 1.0825 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4044 -DE/DX = 0.0 ! ! R12 R(5,10) 1.3633 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3869 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0852 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0852 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4401 -DE/DX = 0.0 ! ! R17 R(11,12) 1.5363 -DE/DX = 0.0 ! ! R18 R(11,24) 1.0992 -DE/DX = 0.0 ! ! R19 R(11,25) 1.5207 -DE/DX = 0.0 ! ! R20 R(12,13) 1.5303 -DE/DX = 0.0 ! ! R21 R(12,22) 1.0986 -DE/DX = 0.0 ! ! R22 R(12,23) 1.0953 -DE/DX = 0.0 ! ! R23 R(13,14) 1.461 -DE/DX = 0.0 ! ! R24 R(13,20) 1.0998 -DE/DX = 0.0 ! ! R25 R(13,21) 1.1061 -DE/DX = 0.0 ! ! R26 R(14,15) 1.4587 -DE/DX = 0.0 ! ! R27 R(14,19) 1.0192 -DE/DX = 0.0 ! ! R28 R(15,16) 1.0949 -DE/DX = 0.0 ! ! R29 R(15,17) 1.0967 -DE/DX = 0.0 ! ! R30 R(15,18) 1.1066 -DE/DX = 0.0 ! ! R31 R(25,26) 1.3999 -DE/DX = 0.0 ! ! R32 R(25,30) 1.4008 -DE/DX = 0.0 ! ! R33 R(26,27) 1.3962 -DE/DX = 0.0 ! ! R34 R(26,35) 1.0884 -DE/DX = 0.0 ! ! R35 R(27,28) 1.3952 -DE/DX = 0.0 ! ! R36 R(27,34) 1.0867 -DE/DX = 0.0 ! ! R37 R(28,29) 1.3969 -DE/DX = 0.0 ! ! R38 R(28,33) 1.0866 -DE/DX = 0.0 ! ! R39 R(29,30) 1.3945 -DE/DX = 0.0 ! ! R40 R(29,32) 1.0868 -DE/DX = 0.0 ! ! R41 R(30,31) 1.0862 -DE/DX = 0.0 ! ! A1 A(2,1,38) 112.1564 -DE/DX = 0.0 ! ! A2 A(2,1,39) 111.9177 -DE/DX = 0.0 ! ! A3 A(2,1,40) 112.0164 -DE/DX = 0.0 ! ! A4 A(38,1,39) 106.4443 -DE/DX = 0.0 ! ! A5 A(38,1,40) 106.5301 -DE/DX = 0.0 ! ! A6 A(39,1,40) 107.4113 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.3714 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.1781 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.3868 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.8516 -DE/DX = 0.0 ! ! A11 A(2,3,37) 119.7506 -DE/DX = 0.0 ! ! A12 A(4,3,37) 119.3977 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.557 -DE/DX = 0.0 ! ! A14 A(3,4,36) 119.3482 -DE/DX = 0.0 ! ! A15 A(5,4,36) 121.0842 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.6536 -DE/DX = 0.0 ! ! A17 A(4,5,10) 125.2361 -DE/DX = 0.0 ! ! A18 A(6,5,10) 115.1073 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.2971 -DE/DX = 0.0 ! ! A20 A(5,6,9) 118.4901 -DE/DX = 0.0 ! ! A21 A(7,6,9) 121.2098 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.2528 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.866 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.8771 -DE/DX = 0.0 ! ! A25 A(5,10,11) 120.5192 -DE/DX = 0.0 ! ! A26 A(10,11,12) 104.4897 -DE/DX = 0.0 ! ! A27 A(10,11,24) 108.7769 -DE/DX = 0.0 ! ! A28 A(10,11,25) 111.797 -DE/DX = 0.0 ! ! A29 A(12,11,24) 108.7053 -DE/DX = 0.0 ! ! A30 A(12,11,25) 113.4646 -DE/DX = 0.0 ! ! A31 A(24,11,25) 109.4095 -DE/DX = 0.0 ! ! A32 A(11,12,13) 114.2361 -DE/DX = 0.0 ! ! A33 A(11,12,22) 108.2657 -DE/DX = 0.0 ! ! A34 A(11,12,23) 108.1253 -DE/DX = 0.0 ! ! A35 A(13,12,22) 109.9782 -DE/DX = 0.0 ! ! A36 A(13,12,23) 108.8546 -DE/DX = 0.0 ! ! A37 A(22,12,23) 107.1335 -DE/DX = 0.0 ! ! A38 A(12,13,14) 110.3202 -DE/DX = 0.0 ! ! A39 A(12,13,20) 109.5108 -DE/DX = 0.0 ! ! A40 A(12,13,21) 110.2793 -DE/DX = 0.0 ! ! A41 A(14,13,20) 107.451 -DE/DX = 0.0 ! ! A42 A(14,13,21) 112.8194 -DE/DX = 0.0 ! ! A43 A(20,13,21) 106.3037 -DE/DX = 0.0 ! ! A44 A(13,14,15) 112.9108 -DE/DX = 0.0 ! ! A45 A(13,14,19) 108.6992 -DE/DX = 0.0 ! ! A46 A(15,14,19) 108.9632 -DE/DX = 0.0 ! ! A47 A(14,15,16) 109.4611 -DE/DX = 0.0 ! ! A48 A(14,15,17) 109.3141 -DE/DX = 0.0 ! ! A49 A(14,15,18) 114.429 -DE/DX = 0.0 ! ! A50 A(16,15,17) 107.6496 -DE/DX = 0.0 ! ! A51 A(16,15,18) 108.2675 -DE/DX = 0.0 ! ! A52 A(17,15,18) 107.4977 -DE/DX = 0.0 ! ! A53 A(11,25,26) 120.5743 -DE/DX = 0.0 ! ! A54 A(11,25,30) 120.4753 -DE/DX = 0.0 ! ! A55 A(26,25,30) 118.9251 -DE/DX = 0.0 ! ! A56 A(25,26,27) 120.6949 -DE/DX = 0.0 ! ! A57 A(25,26,35) 119.6237 -DE/DX = 0.0 ! ! A58 A(27,26,35) 119.6813 -DE/DX = 0.0 ! ! A59 A(26,27,28) 119.9944 -DE/DX = 0.0 ! ! A60 A(26,27,34) 119.805 -DE/DX = 0.0 ! ! A61 A(28,27,34) 120.1989 -DE/DX = 0.0 ! ! A62 A(27,28,29) 119.6744 -DE/DX = 0.0 ! ! A63 A(27,28,33) 120.1655 -DE/DX = 0.0 ! ! A64 A(29,28,33) 120.1591 -DE/DX = 0.0 ! ! A65 A(28,29,30) 120.2565 -DE/DX = 0.0 ! ! A66 A(28,29,32) 120.026 -DE/DX = 0.0 ! ! A67 A(30,29,32) 119.7173 -DE/DX = 0.0 ! ! A68 A(25,30,29) 120.4532 -DE/DX = 0.0 ! ! A69 A(25,30,31) 119.3587 -DE/DX = 0.0 ! ! A70 A(29,30,31) 120.1802 -DE/DX = 0.0 ! ! D1 D(38,1,2,3) -90.3109 -DE/DX = 0.0 ! ! D2 D(38,1,2,7) 86.7694 -DE/DX = 0.0 ! ! D3 D(39,1,2,3) 150.1309 -DE/DX = 0.0 ! ! D4 D(39,1,2,7) -32.7887 -DE/DX = 0.0 ! ! D5 D(40,1,2,3) 29.4265 -DE/DX = 0.0 ! ! D6 D(40,1,2,7) -153.4931 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 177.3105 -DE/DX = 0.0 ! ! D8 D(1,2,3,37) -2.8233 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.2072 -DE/DX = 0.0 ! ! D10 D(7,2,3,37) -179.9267 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) -177.4302 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 3.3106 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) -0.3212 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) -179.5804 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.1027 -DE/DX = 0.0 ! ! D16 D(2,3,4,36) -178.7215 -DE/DX = 0.0 ! ! D17 D(37,3,4,5) -179.7639 -DE/DX = 0.0 ! ! D18 D(37,3,4,36) 1.4118 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -0.2991 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) 179.0384 -DE/DX = 0.0 ! ! D21 D(36,4,5,6) 178.5042 -DE/DX = 0.0 ! ! D22 D(36,4,5,10) -2.1583 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.1866 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) 179.5693 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) -179.2159 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) 0.1669 -DE/DX = 0.0 ! ! D27 D(4,5,10,11) -5.0029 -DE/DX = 0.0 ! ! D28 D(6,5,10,11) 174.3613 -DE/DX = 0.0 ! ! D29 D(5,6,7,2) 0.1253 -DE/DX = 0.0 ! ! D30 D(5,6,7,8) 179.3844 -DE/DX = 0.0 ! ! D31 D(9,6,7,2) -179.2404 -DE/DX = 0.0 ! ! D32 D(9,6,7,8) 0.0187 -DE/DX = 0.0 ! ! D33 D(5,10,11,12) -160.209 -DE/DX = 0.0 ! ! D34 D(5,10,11,24) -44.2508 -DE/DX = 0.0 ! ! D35 D(5,10,11,25) 76.6789 -DE/DX = 0.0 ! ! D36 D(10,11,12,13) 173.6648 -DE/DX = 0.0 ! ! D37 D(10,11,12,22) -63.4369 -DE/DX = 0.0 ! ! D38 D(10,11,12,23) 52.3145 -DE/DX = 0.0 ! ! D39 D(24,11,12,13) 57.6568 -DE/DX = 0.0 ! ! D40 D(24,11,12,22) -179.4449 -DE/DX = 0.0 ! ! D41 D(24,11,12,23) -63.6935 -DE/DX = 0.0 ! ! D42 D(25,11,12,13) -64.3115 -DE/DX = 0.0 ! ! D43 D(25,11,12,22) 58.5868 -DE/DX = 0.0 ! ! D44 D(25,11,12,23) 174.3382 -DE/DX = 0.0 ! ! D45 D(10,11,25,26) -141.9475 -DE/DX = 0.0 ! ! D46 D(10,11,25,30) 39.904 -DE/DX = 0.0 ! ! D47 D(12,11,25,26) 100.1896 -DE/DX = 0.0 ! ! D48 D(12,11,25,30) -77.9589 -DE/DX = 0.0 ! ! D49 D(24,11,25,26) -21.3859 -DE/DX = 0.0 ! ! D50 D(24,11,25,30) 160.4656 -DE/DX = 0.0 ! ! D51 D(11,12,13,14) -174.968 -DE/DX = 0.0 ! ! D52 D(11,12,13,20) -56.9021 -DE/DX = 0.0 ! ! D53 D(11,12,13,21) 59.7413 -DE/DX = 0.0 ! ! D54 D(22,12,13,14) 63.0682 -DE/DX = 0.0 ! ! D55 D(22,12,13,20) -178.8659 -DE/DX = 0.0 ! ! D56 D(22,12,13,21) -62.2225 -DE/DX = 0.0 ! ! D57 D(23,12,13,14) -54.0212 -DE/DX = 0.0 ! ! D58 D(23,12,13,20) 64.0446 -DE/DX = 0.0 ! ! D59 D(23,12,13,21) -179.3119 -DE/DX = 0.0 ! ! D60 D(12,13,14,15) -179.4404 -DE/DX = 0.0 ! ! D61 D(12,13,14,19) -58.4095 -DE/DX = 0.0 ! ! D62 D(20,13,14,15) 61.236 -DE/DX = 0.0 ! ! D63 D(20,13,14,19) -177.7331 -DE/DX = 0.0 ! ! D64 D(21,13,14,15) -55.606 -DE/DX = 0.0 ! ! D65 D(21,13,14,19) 65.4249 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) 176.2528 -DE/DX = 0.0 ! ! D67 D(13,14,15,17) -66.0639 -DE/DX = 0.0 ! ! D68 D(13,14,15,18) 54.5413 -DE/DX = 0.0 ! ! D69 D(19,14,15,16) 55.3719 -DE/DX = 0.0 ! ! D70 D(19,14,15,17) 173.0552 -DE/DX = 0.0 ! ! D71 D(19,14,15,18) -66.3395 -DE/DX = 0.0 ! ! D72 D(11,25,26,27) -177.7671 -DE/DX = 0.0 ! ! D73 D(11,25,26,35) 2.372 -DE/DX = 0.0 ! ! D74 D(30,25,26,27) 0.4098 -DE/DX = 0.0 ! ! D75 D(30,25,26,35) -179.4511 -DE/DX = 0.0 ! ! D76 D(11,25,30,29) 178.0612 -DE/DX = 0.0 ! ! D77 D(11,25,30,31) -2.9588 -DE/DX = 0.0 ! ! D78 D(26,25,30,29) -0.1175 -DE/DX = 0.0 ! ! D79 D(26,25,30,31) 178.8625 -DE/DX = 0.0 ! ! D80 D(25,26,27,28) -0.3714 -DE/DX = 0.0 ! ! D81 D(25,26,27,34) -179.8979 -DE/DX = 0.0 ! ! D82 D(35,26,27,28) 179.4894 -DE/DX = 0.0 ! ! D83 D(35,26,27,34) -0.0371 -DE/DX = 0.0 ! ! D84 D(26,27,28,29) 0.0359 -DE/DX = 0.0 ! ! D85 D(26,27,28,33) -179.6022 -DE/DX = 0.0 ! ! D86 D(34,27,28,29) 179.5606 -DE/DX = 0.0 ! ! D87 D(34,27,28,33) -0.0775 -DE/DX = 0.0 ! ! D88 D(27,28,29,30) 0.2544 -DE/DX = 0.0 ! ! D89 D(27,28,29,32) -179.548 -DE/DX = 0.0 ! ! D90 D(33,28,29,30) 179.8925 -DE/DX = 0.0 ! ! D91 D(33,28,29,32) 0.0901 -DE/DX = 0.0 ! ! D92 D(28,29,30,25) -0.2132 -DE/DX = 0.0 ! ! D93 D(28,29,30,31) -179.1849 -DE/DX = 0.0 ! ! D94 D(32,29,30,25) 179.5898 -DE/DX = 0.0 ! ! D95 D(32,29,30,31) 0.6181 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-31G(d)\C17H18F3N1O1\BESSELMAN\20-Ma y-2019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq\\C17H18ONF3 (R)-fluoxetine\\0,1\C,-0.1573315473,-0.5849719883 ,-0.0662878477\C,-0.1026723674,-0.420943205,1.4235407052\C,0.349719718 7,0.7725801132,1.9853637256\C,0.3523950098,0.956484879,3.3679623139\C, -0.1033505584,-0.0721165132,4.202837562\C,-0.5631266488,-1.2730348812, 3.6382549014\C,-0.5635132143,-1.4440659398,2.2619623298\H,-0.910926098 ,-2.3786097335,1.8334459264\H,-0.9052161907,-2.0598455975,4.3027830944 \O,-0.1340531183,-0.0242410664,5.5649228867\C,0.4219735842,1.101747742 1,6.2698467567\C,0.6619110312,0.5822795492,7.6956602073\C,1.3988361744 ,1.5662428458,8.607021375\N,1.6862246195,0.9446903374,9.897651567\C,2. 3785098422,1.8403177087,10.8176770785\H,2.5056092494,1.3428340483,11.7 846933962\H,3.3777546954,2.0627870536,10.4243170947\H,1.8658622271,2.8 058665985,10.9890671853\H,0.8073645003,0.649557174,10.3211285373\H,2.3 615726372,1.8391333811,8.1506979781\H,0.8228886618,2.5057399043,8.7021 108437\H,-0.31037948,0.3200104169,8.1347475064\H,1.2452300934,-0.34222 94102,7.6278144325\H,1.3917648629,1.3570909408,5.8198432736\C,-0.49601 87604,2.3128025433,6.2130868096\C,0.033169119,3.6017256821,6.077356904 9\C,-0.8041736377,4.7190126298,6.0715175109\C,-2.1845142117,4.55681133 3,6.1940602156\C,-2.7213217488,3.2735964572,6.3229519706\C,-1.88310018 53,2.1592046413,6.3346671198\H,-2.3027926505,1.1611021899,6.4216578327 \H,-3.7962646014,3.1401419822,6.4113944968\H,-2.8392617444,5.423926603 4,6.1833663852\H,-0.3780147935,5.7128511555,5.9636074479\H,1.108547595 7,3.7335789939,5.9730534165\H,0.689291827,1.9004441276,3.776986462\H,0 .7068989743,1.5695638729,1.3412965791\F,-1.352085781,-0.1994283634,-0. 5798885384\F,0.0223776486,-1.8736444679,-0.4396771168\F,0.7876529077,0 .1537935048,-0.6930374015\\Version=EM64L-G09RevD.01\State=1-A\HF=-1088 .1421913\RMSD=4.068e-09\RMSF=8.071e-06\ZeroPoint=0.3223294\Thermal=0.3 426743\Dipole=-0.1338803,0.9282115,1.5435741\DipoleDeriv=1.5495369,-0. 0479999,0.1232862,-0.0696964,1.4344924,0.0919737,-0.0006502,0.2903268, 2.4296471,-0.1490748,-0.0127618,0.099994,-0.0279027,-0.2512555,-0.0821 466,0.0112208,-0.1346266,-0.5548618,-0.0411376,0.0737116,-0.0114289,0. 0844283,0.1179133,0.0679345,-0.0063868,0.1008765,0.2499078,-0.1668365, 0.0882623,0.1451979,0.0078826,0.0333703,0.2859739,-0.0171719,-0.148473 5,-0.472596,0.1504406,-0.0553214,-0.0834602,-0.0225712,0.1634523,0.085 432,0.0119853,0.7300378,1.9242738,-0.1200747,0.0263555,-0.1230772,0.05 00071,-0.0816232,-0.3229175,-0.0352082,-0.183995,-0.3634966,-0.0493265 ,0.0555714,-0.0573635,0.0741052,0.0835031,-0.0502812,-0.011039,0.03932 34,0.2341752,0.0910881,-0.0446476,-0.020114,-0.0459215,-0.0171232,-0.0 548784,-0.0183496,-0.0562676,0.060068,0.1000416,-0.0396184,0.0262908,- 0.0382965,0.0285615,0.0614075,0.0306969,0.0696986,0.0126822,-0.3311876 ,-0.031938,-0.191086,0.0410804,-0.690981,-0.5243054,-0.1028675,-0.8133 173,-2.1804191,0.4295072,-0.0216196,0.2976087,-0.1134001,0.8141422,0.6 573671,0.03442,0.3966238,0.9115411,0.1110067,0.0322351,-0.0725732,0.05 55665,-0.0137217,-0.0373721,0.0069405,-0.1041386,-0.0146133,0.3005546, -0.1243923,0.0400317,-0.1223081,0.3106666,-0.0298089,0.1325299,-0.1005 887,0.5477445,-0.3096899,0.0868427,-0.2995325,0.0597496,-0.6119715,-0. 0841109,-0.2452683,-0.0515091,-0.6643484,0.3784577,0.0308223,0.2266255 ,0.0573282,0.4256129,0.2463217,0.0698595,0.131401,0.3380973,0.0524597, 0.0028111,-0.0386299,-0.0011786,0.0021347,0.0757877,-0.0787254,0.05259 47,-0.1784462,-0.1299253,-0.0405482,0.0330192,-0.0538782,0.0249455,-0. 041003,0.1055815,0.0151803,0.0228722,-0.0607343,0.1146199,-0.004249,0. 0246635,-0.2128288,-0.1706267,-0.0314374,-0.0326417,-0.031431,-0.02122 39,-0.1219386,0.0529052,-0.0144378,0.2355665,-0.0148952,0.0058791,0.00 68105,0.0816243,-0.1165167,-0.044444,0.0596441,-0.0416318,0.0058056,0. 0374661,0.059996,0.0198722,-0.0339927,-0.0632854,0.0918498,-0.0353538, 0.1215547,-0.1846696,0.0501441,0.0112957,-0.0476957,-0.0602356,-0.0968 156,-0.0555375,0.0584011,-0.0319809,0.0443687,0.0059486,0.0355796,0.00 44536,-0.0297439,-0.0021627,0.091106,0.0136202,0.0782475,-0.09287,-0.0 114482,-0.0317929,0.0420655,0.044485,-0.1160422,-0.0009042,-0.0018694, -0.0324084,-0.0589215,-0.0645017,0.0691394,0.0147504,-0.0357707,-0.043 1027,-0.0580039,-0.0518768,-0.0817919,-0.0048077,-0.1027475,-0.0014725 ,-0.0385001,-0.1495781,0.0504582,0.0872794,0.0235047,0.0200088,-0.0947 832,-0.0111898,-0.0116015,-0.0379925,-0.156575,-0.0175601,0.0817551,-0 .0078436,0.0596542,0.1390878,-0.0363047,-0.0162104,-0.0224598,-0.09290 33,-0.0115043,-0.0886157,-0.0053335,-0.0899781,0.0455074,-0.013104,-0. 0005931,-0.002205,-0.0964429,0.1726956,0.0184846,-0.0379917,0.0292423, -0.0472566,0.0030291,-0.016115,-0.0057493,-0.0944176,-0.0704474,0.0441 385,0.0019228,0.0877168,-0.002434,-0.0138181,-0.0202089,0.0166813,-0.1 170391,0.0729634,-0.0572122,-0.0244841,-0.0525608,-0.0401315,0.0241716 ,0.000966,0.0223087,0.1183515,-0.115581,-0.0013098,0.0239358,-0.019708 8,0.0500298,0.0039539,0.0183356,-0.0000223,0.1043254,-0.0035661,0.0912 713,0.0052818,0.0892555,-0.0568408,-0.0021839,0.0027639,0.004387,0.109 2148,0.0323363,-0.0640718,0.0122144,-0.0483401,-0.097151,0.008952,0.01 23832,0.0203507,0.1062406,-0.1097075,-0.0002699,0.0182303,0.0081576,0. 0758587,0.0025333,0.0264774,0.0051397,0.1102222,0.1107624,-0.0738319,- 0.049553,-0.0488798,-0.0245454,-0.0686955,-0.0358373,-0.021112,0.07010 09,0.0873313,-0.0393052,0.0277821,-0.0408152,0.0180057,0.0697821,0.023 3452,0.0479141,0.0336624,-0.714524,0.1006333,-0.3857911,0.1436566,-0.2 929937,0.0732527,-0.2485694,-0.0280619,-0.8016985,-0.2872321,0.0707997 ,-0.0071134,0.1004333,-0.7935729,-0.2957078,0.0338658,-0.2851996,-0.63 89619,-0.5423813,-0.164258,0.2192283,-0.195052,-0.3825424,0.1806158,0. 2262442,0.0837597,-0.7416643\Polar=153.0565129,3.4135009,194.7794562,6 .0233334,18.1739816,203.8241993\PG=C01 [X(C17H18F3N1O1)]\NImag=0\\0.50 421778,0.01451268,0.53542620,-0.00520555,0.00873211,0.60197558,-0.0735 5325,-0.01090792,-0.00622823,0.24093129,-0.01004170,-0.09518811,-0.010 53093,0.19158077,0.63100058,-0.00020586,-0.01277833,-0.20516573,-0.009 36977,0.00433444,0.65987087,-0.00014731,-0.00003589,-0.00578890,-0.090 83802,-0.08469206,-0.03634872,0.21668161,0.00384121,0.00427603,-0.0161 5099,-0.08159023,-0.27122928,-0.09850885,0.20538547,0.63719831,-0.0101 6657,-0.02776431,-0.01650716,-0.01521060,-0.04154546,-0.15492356,-0.03 505761,-0.01788483,0.70815012,0.00397400,-0.00417346,-0.00063205,0.008 16711,0.00706735,-0.01010018,-0.06404579,-0.02585796,-0.00983505,0.200 32421,-0.00475265,-0.00483828,-0.00186768,0.00360117,0.01488888,-0.029 69746,-0.02302053,-0.12093423,-0.06093664,0.20644046,0.65328457,-0.000 26368,-0.00340011,0.00842382,-0.02755021,-0.07415599,-0.01928118,0.014 05510,-0.00047084,-0.34274113,-0.01397113,0.04606485,0.69204169,-0.000 52727,-0.00129734,0.00082466,-0.01429710,-0.02369263,0.00185422,0.0055 1963,0.01780954,0.02922462,-0.09516701,-0.07419126,0.02157926,0.240038 37,-0.00136398,-0.00337066,0.00031882,-0.02348804,-0.06230654,0.007188 13,0.01473338,0.04610546,0.06619124,-0.07114722,-0.23548442,0.04046773 ,0.19195645,0.62360992,-0.00055703,-0.00074424,-0.01168053,0.00140191, 0.00730471,0.00800139,0.01001233,0.01978083,-0.04051995,0.04637898,0.1 0137380,-0.17944317,-0.01941111,0.00384578,0.66905150,0.00400966,-0.00 374201,0.00222523,0.00968568,0.01028587,0.00860092,-0.00574308,-0.0063 0468,-0.00833166,0.00038906,-0.01783346,0.01011136,-0.09695674,-0.0792 8299,-0.03005826,0.20250236,-0.00315148,-0.00339233,0.00429851,0.01351 187,0.03738530,0.01610738,-0.00623067,-0.02287618,-0.02489025,-0.01940 250,-0.03752347,0.03042620,-0.07675857,-0.26342213,-0.08307329,0.20084 165,0.61839753,0.00314373,0.00571891,0.00628148,0.02632427,0.05853995, -0.04205579,-0.00993162,-0.03089178,-0.03943040,-0.00418505,-0.0042239 1,0.05648724,-0.00518252,-0.02088273,-0.13407153,-0.03832743,-0.023355 28,0.74688546,0.00137307,0.00741481,0.00396604,-0.08933310,-0.06990442 ,0.05125402,-0.00157047,-0.02565408,-0.00676592,-0.00579748,-0.0032114 1,0.01248516,0.00601316,0.01338852,-0.01189373,-0.06432156,-0.02824041 ,-0.00834811,0.21364658,0.00373164,0.01175891,0.00914349,-0.07359631,- 0.22419569,0.11263624,-0.02231540,-0.04924270,-0.00887894,-0.00379109, -0.00944268,0.02344874,0.01033034,0.02216129,-0.03165437,-0.02493262,- 0.12270727,-0.05996501,0.20404104,0.64490061,0.01019242,0.02012188,-0. 02537577,0.02745189,0.05685927,-0.18983445,0.01148443,0.03700849,0.057 82099,0.00857792,0.01647862,-0.05269074,-0.03052808,-0.07887763,-0.018 13279,0.01478537,-0.00084004,-0.36402937,-0.01112636,0.04296704,0.7073 9799,-0.00208723,-0.00095006,-0.00124373,0.00000216,-0.00840823,-0.004 24767,0.00427623,-0.00275951,0.00221961,-0.00035011,0.00036493,0.00015 288,0.00735365,-0.00232497,0.00073356,0.00305309,0.00059409,0.00041846 ,-0.06898169,-0.08603318,-0.03477483,0.06169729,0.00021940,-0.00323077 ,-0.00206504,-0.00697660,-0.01532843,-0.01038451,-0.00271442,-0.001091 37,0.00385681,0.00035164,0.00044671,0.00041160,-0.00223061,0.00256653, 0.00035881,-0.00074923,0.00113421,0.00019950,-0.08673558,-0.26857514,- 0.09531717,0.09563399,0.28208526,0.00015168,0.00252178,0.00084260,0.00 630799,0.01571745,0.01238683,0.00159264,0.00280386,-0.00256386,0.00015 417,0.00031575,-0.00084062,0.00107273,0.00101999,-0.00449558,-0.010601 00,-0.02828839,-0.00793562,-0.03538894,-0.09617092,-0.10381725,0.03719 623,0.10409192,0.10734112,0.00064901,-0.00041730,-0.00019041,0.0066461 4,-0.00195420,0.00010400,-0.00042928,0.00007854,-0.00054360,0.00360788 ,-0.00302502,-0.00123923,0.00091928,-0.00752818,0.00771162,-0.06572164 ,-0.07483318,0.05485557,0.00187250,0.00130992,-0.00072243,-0.00367819, 0.00177729,-0.00014803,0.05976162,-0.00014587,0.00052837,-0.00031734,- 0.00205280,0.00208586,-0.00182928,0.00019214,-0.00019534,-0.00113422,- 0.00287757,-0.00302742,-0.00354292,-0.00897124,-0.01578012,0.01978218, -0.07478712,-0.20803571,0.12451448,0.00245372,0.00740427,-0.00411448,0 .00181313,0.00012147,0.00042657,0.08218341,0.21611660,0.00069237,0.001 41302,0.00074950,-0.00060862,-0.00249129,-0.00484636,-0.00033764,-0.00 078937,-0.00045693,-0.00057520,-0.00227247,-0.00086404,-0.00434765,-0. 01003610,0.01010314,0.05605806,0.12617178,-0.16322286,0.01015383,0.024 02189,-0.01398906,-0.00024111,-0.00008753,0.00115918,-0.06053184,-0.13 576173,0.17056078,-0.00055164,0.00018507,0.00059707,-0.00009499,0.0014 9269,-0.00039145,0.00440935,-0.00512394,-0.00068188,0.00768742,-0.0001 2917,0.01358066,-0.05303052,-0.02706800,0.00343659,0.00669551,-0.00215 050,-0.01929447,0.00239013,-0.00433094,0.00126699,0.00012360,-0.000118 33,-0.00071208,-0.00226975,0.00189546,-0.00001381,0.12568211,0.0005314 1,0.00003980,0.00333585,0.00240458,0.00416245,-0.00253028,-0.00564841, -0.00642001,-0.00277081,-0.00087750,0.01036537,0.02963930,-0.02536773, -0.09676665,-0.01342977,-0.00128256,-0.00155706,-0.05223506,-0.0046711 8,-0.00666927,0.00543562,-0.00004369,-0.00018233,-0.00169726,0.0019292 4,0.00161500,0.00045912,0.10473023,0.29452905,0.00103841,0.00150917,0. 01422832,0.00217064,0.00004593,-0.01101820,0.00077991,0.00306845,0.004 99553,0.00453088,0.00501275,-0.04471966,0.01983849,0.01206103,-0.28704 346,-0.00684935,-0.02093197,-0.04894475,-0.00136032,-0.00091584,0.0085 6909,-0.00010667,-0.00037194,-0.00085780,0.00052889,0.00112380,0.00140 991,0.02910146,0.08512104,0.50166737,-0.00012165,-0.00012353,-0.001927 53,0.00005100,0.00034621,0.00127144,-0.00003778,-0.00144833,-0.0006708 0,-0.00046801,0.00243057,0.00403708,-0.00572772,0.00474918,-0.01093487 ,0.00248683,0.00040772,0.00347106,0.00170186,-0.00050316,-0.00037751,- 0.00020076,0.00016787,0.00019549,-0.00065412,0.00019511,-0.00007210,-0 .08646446,-0.05021749,-0.01625641,0.57116754,-0.00040206,-0.00033772,- 0.00521728,-0.00044418,0.00053447,0.00336326,-0.00030153,-0.00168206,- 0.00144562,0.00060372,0.00170512,0.00909106,0.00273383,-0.00259224,-0. 02327026,0.00023094,0.00376373,0.00619407,-0.00055666,0.00038778,-0.00 159778,0.00016955,0.00015862,0.00033244,0.00024340,-0.00010516,-0.0001 1792,-0.04460384,-0.14088764,-0.03200844,0.01728826,0.45488664,-0.0002 9159,-0.00040809,-0.00370930,-0.00030689,0.00028566,0.00232435,-0.0006 8299,-0.00126862,-0.00088070,-0.00073859,-0.00080545,0.00350025,-0.016 30378,-0.03207756,-0.03708289,0.00171573,0.00402218,-0.00059112,-0.000 21310,-0.00120985,-0.00110402,0.00004924,0.00015058,-0.00015273,-0.000 20393,-0.00037721,0.00000396,-0.00294927,-0.01385153,-0.08928708,-0.06 832023,-0.03976432,0.47230109,-0.00000794,0.00005293,0.00016603,0.0001 0068,0.00028328,-0.00006533,0.00035688,0.00009450,-0.00028826,0.000203 93,-0.00054566,0.00035530,-0.00199570,-0.00138969,0.00086811,0.0001241 1,-0.00019724,-0.00118497,-0.00003940,-0.00032150,0.00043706,-0.000018 96,0.00000064,-0.00007122,-0.00000473,0.00001931,0.00001214,-0.0035653 4,-0.00192685,-0.02637117,-0.08059570,0.00286056,-0.00289838,0.5806283 4,0.00005834,0.00008859,0.00088409,0.00010255,0.00004799,-0.00045915,0 .00016141,0.00019505,0.00007007,0.00000445,-0.00041581,-0.00051327,-0. 00362978,-0.00328554,0.00020457,0.00028278,-0.00006193,-0.00218991,-0. 00006489,-0.00060721,0.00039371,-0.00002730,-0.00002713,-0.00017889,-0 .00012037,-0.00001073,0.00007202,-0.00805575,0.00077854,-0.04014732,0. 00674136,-0.08905111,0.05210508,-0.02738913,0.55339283,0.00004160,-0.0 0002316,0.00018879,-0.00001075,-0.00004691,-0.00006337,0.00000712,0.00 016830,-0.00001045,-0.00011252,-0.00032823,-0.00030318,-0.00192936,-0. 00091445,-0.00006787,0.00003405,0.00013240,-0.00051600,0.00005119,-0.0 0014041,-0.00001439,0.00000501,-0.00000655,-0.00004309,-0.00002804,0.0 0000705,0.00000734,-0.00975488,-0.00515594,-0.03573302,-0.00377499,0.0 2972279,-0.15359014,-0.03890533,0.00554018,0.48244537,0.00006220,-0.00 004652,-0.00030222,-0.00002925,0.00001521,0.00016141,-0.00005615,0.000 00859,-0.00007139,-0.00014825,-0.00002111,0.00020603,0.00068672,-0.000 00074,-0.00054598,-0.00001131,0.00009164,0.00028642,-0.00001025,0.0000 5719,-0.00009060,0.00000738,0.00000837,0.00002124,0.00000963,-0.000022 64,-0.00001160,0.00080342,0.00017402,0.00194804,-0.00416064,-0.0004666 3,-0.00563022,-0.10679957,-0.03863741,-0.02414945,0.58015209,-0.000056 66,0.00000358,-0.00047453,-0.00005531,-0.00000485,0.00022904,0.0000064 7,-0.00008179,-0.00006191,0.00008198,-0.00000731,0.00026890,0.00072507 ,0.00121247,-0.00079783,-0.00007976,0.00003400,0.00082282,0.00006439,0 .00019661,-0.00014576,0.00001261,0.00001418,0.00006447,0.00000234,-0.0 0001366,-0.00003721,0.00118184,0.00076321,0.00733844,0.00585249,0.0112 2072,-0.00000052,-0.03385297,-0.13679595,-0.03538268,0.00197092,0.5376 4537,-0.00003733,-0.00006749,-0.00035917,-0.00001027,0.00006121,0.0001 2597,0.00005764,-0.00000280,-0.00009452,-0.00000576,-0.00020651,0.0002 1472,-0.00100792,-0.00064667,-0.00033220,0.00008737,0.00008376,-0.0001 8375,0.00002205,-0.00009301,-0.00000542,0.00000117,0.00001267,-0.00001 061,-0.00003150,-0.00002415,-0.00001355,-0.00046437,0.00095617,-0.0046 1249,-0.01342836,-0.01762291,-0.01783061,-0.02882662,-0.04484151,-0.11 078584,-0.04491247,0.00061325,0.49465889,-0.00001649,0.00007508,0.0004 8008,0.00003244,-0.00004206,-0.00021498,0.00001236,0.00003302,0.000113 42,0.00008216,0.00005633,-0.00027679,-0.00032598,-0.00019464,0.0010821 0,0.00001477,-0.00007093,-0.00039329,-0.00002504,-0.00007471,0.0001003 8,-0.00001028,-0.00001276,-0.00003202,-0.00000572,0.00002236,0.0000263 3,-0.00010930,-0.00030170,-0.00302524,-0.00232074,-0.00248117,0.000849 45,-0.00446938,0.00860154,-0.02284451,-0.09586917,-0.00729692,-0.00570 514,0.53397331,0.00005160,-0.00004278,0.00030320,0.00003564,0.00001697 ,-0.00013800,0.00000380,0.00004162,0.00002794,-0.00004971,-0.00001099, -0.00018633,-0.00028967,-0.00029548,0.00068436,-0.00001668,-0.00007750 ,-0.00032689,-0.00002436,-0.00005621,0.00010527,-0.00000018,-0.0000083 1,-0.00001764,0.00002612,0.00001962,0.00002466,-0.00052741,0.00012255, -0.00286905,-0.00220839,-0.00384054,-0.00044030,-0.00460549,0.01199606 ,-0.02154807,-0.00375336,-0.10583756,0.03754481,0.18134625,0.31860798, 0.00003230,0.00009041,0.00065495,0.00003889,-0.00005659,-0.00027193,0. 00000293,0.00003390,0.00014923,0.00006814,0.00012929,-0.00032121,-0.00 031419,-0.00011420,0.00140060,-0.00000385,-0.00009955,-0.00042818,-0.0 0002325,-0.00007275,0.00012515,-0.00000952,-0.00001806,-0.00003238,0.0 0000101,0.00002756,0.00003089,-0.00060587,-0.00047328,-0.00284580,-0.0 0113605,-0.00178475,0.00081232,-0.00742097,0.00847884,-0.03048101,-0.0 3746802,0.07786865,-0.17890306,-0.02934326,-0.04992601,0.52747419,0.00 001753,-0.00004025,-0.00033044,-0.00002434,0.00002311,0.00013913,-0.00 000354,-0.00001202,-0.00007159,-0.00005570,-0.00006318,0.00016829,0.00 007383,-0.00000821,-0.00070286,0.00000872,0.00007084,0.00017862,0.0000 1211,0.00002378,-0.00006658,0.00000606,0.00000820,0.00001201,-0.000003 50,-0.00001893,-0.00001631,0.00017987,0.00019091,0.00102393,0.00068944 ,-0.00035071,-0.00049809,-0.00068722,0.00003029,0.00053649,-0.00515068 ,-0.00121628,-0.01500378,-0.11333244,-0.03777509,-0.02177601,0.5614729 4,-0.00003054,-0.00001323,-0.00036134,-0.00002614,0.00001627,0.0001506 6,0.00000097,-0.00002165,-0.00007047,-0.00001382,-0.00005466,0.0001955 8,0.00011657,0.00007417,-0.00075242,0.00001491,0.00007137,0.00023208,0 .00001778,0.00003400,-0.00007970,0.00000329,0.00000974,0.00001442,-0.0 0001189,-0.00001813,-0.00001884,0.00037252,0.00014672,0.00162568,-0.00 006014,0.00102728,-0.00027632,0.00044389,-0.00285357,0.00270171,0.0134 7231,0.00480179,0.00773641,-0.07632412,-0.13018392,-0.05666688,-0.0081 7783,0.52562016,-0.00002130,-0.00001086,-0.00016467,-0.00000637,0.0000 1313,0.00005363,0.00000799,-0.00000271,-0.00003282,-0.00000473,-0.0000 3717,0.00005863,-0.00010000,-0.00009312,-0.00023435,0.00002468,0.00003 452,-0.00000059,0.00000403,-0.00001531,-0.00001969,-0.00000042,0.00000 454,-0.00000247,-0.00001119,-0.00000925,-0.00000727,-0.00002727,-0.000 00650,-0.00041034,-0.00093856,-0.00139193,0.00015703,-0.00033543,0.003 13011,-0.00536651,-0.01706915,-0.02430687,-0.03263593,-0.04746198,-0.0 3539495,-0.14571433,-0.02683823,-0.05581683,0.56730676,0.00000387,0.00 000553,0.00004534,0.00000310,-0.00000325,-0.00002097,0.00000105,0.0000 0311,0.00001080,0.00000554,0.00000680,-0.00002836,-0.00003436,-0.00001 602,0.00011661,0.00000059,-0.00000674,-0.00004120,-0.00000234,-0.00000 776,0.00001092,-0.00000054,-0.00000134,-0.00000336,0.00000039,0.000001 89,0.00000233,-0.00006049,-0.00003476,-0.00030870,-0.00009229,-0.00027 724,0.00008927,0.00041373,0.00060080,-0.00103136,-0.00210869,-0.002795 09,-0.00133248,-0.00286839,0.00673751,-0.01869183,-0.05323518,0.012302 88,-0.02107882,0.05307180,-0.00000278,-0.00000123,0.00000975,0.0000022 9,0.00000068,-0.00000812,0.00000088,0.00000195,0.00000261,-0.00000003, -0.00000076,-0.00001289,-0.00002911,-0.00002868,0.00004924,0.00000361, -0.00000195,-0.00002821,-0.00000138,-0.00000683,0.00000592,-0.00000070 ,-0.00000012,-0.00000233,-0.00000091,0.00000098,0.00000112,-0.00004475 ,-0.00001092,-0.00023847,-0.00014151,-0.00030173,0.00001113,-0.0003127 5,0.00091138,-0.00108405,-0.00236076,-0.00228588,-0.00184383,-0.002283 00,0.01085825,-0.02504987,0.01369142,-0.11257903,0.11522320,-0.0117637 8,0.11758841,0.00000833,0.00002763,0.00016703,0.00000972,-0.00001543,- 0.00006965,0.00000056,0.00001006,0.00003853,0.00001589,0.00003194,-0.0 0008976,-0.00005216,-0.00001132,0.00036631,-0.00000306,-0.00002802,-0. 00010364,-0.00000657,-0.00001593,0.00003123,-0.00000268,-0.00000467,-0 .00000833,0.00000066,0.00000763,0.00000834,-0.00012986,-0.00010946,-0. 00069065,-0.00007092,-0.00034093,0.00031069,-0.00008751,0.00129821,-0. 00089297,-0.00286720,-0.00430725,-0.00032561,-0.00215475,0.00712075,-0 .02270719,-0.02417430,0.10769615,-0.25054608,0.03048856,-0.11584354,0. 27724045,-0.00001433,-0.00000058,0.00003254,0.00000444,0.00000015,-0.0 0001583,0.00000118,-0.00000049,0.00000543,0.00001057,0.00000416,-0.000 01905,-0.00001724,-0.00000126,0.00008290,-0.00000096,-0.00001143,-0.00 001879,-0.00000057,-0.00000261,0.00000913,-0.00000112,-0.00000033,-0.0 0000056,-0.00000062,0.00000372,0.00000214,0.00000784,-0.00000586,-0.00 011368,-0.00002110,-0.00001811,0.00002535,0.00037723,0.00014619,-0.000 40937,-0.00012587,-0.00032715,0.00217469,-0.01569498,-0.01054730,0.001 86217,-0.26178513,-0.04196492,0.08887761,0.00562559,0.00117161,-0.0010 4865,0.28734469,-0.00000395,0.00001024,0.00005095,0.00000367,-0.000004 94,-0.00002215,0.00000024,0.00000199,0.00001090,0.00000844,0.00001228, -0.00002698,-0.00001198,0.00000486,0.00011446,-0.00000131,-0.00001286, -0.00002612,-0.00000121,-0.00000357,0.00000905,-0.00000141,-0.00000135 ,-0.00000193,-0.00000085,0.00000321,0.00000313,-0.00002498,-0.00003538 ,-0.00014167,0.00011277,0.00003411,0.00005019,0.00007126,0.00003926,0. 00001997,0.00038510,0.00005546,0.00121718,-0.02442158,-0.00960847,0.00 744109,-0.03827217,-0.05848428,0.01673546,-0.01433940,-0.00289799,0.00 548115,0.05285282,0.06527567,0.00000166,-0.00000620,-0.00004211,-0.000 00271,0.00000339,0.00001635,-0.00000037,-0.00000165,-0.00000938,-0.000 00518,-0.00000855,0.00001815,0.00001016,0.00000122,-0.00008067,0.00000 039,0.00000715,0.00002189,0.00000127,0.00000348,-0.00000741,0.00000088 ,0.00000103,0.00000148,0.00000023,-0.00000178,-0.00000155,0.00004114,0 .00003984,0.00014870,0.00009139,0.00002182,-0.00007904,-0.00027887,-0. 00026604,0.00020248,-0.00198381,-0.00041657,0.00205832,-0.02342782,-0. 00732968,0.00859403,0.09380459,0.02032793,-0.09014883,0.02665865,0.003 91244,-0.00924920,-0.09497333,-0.01505734,0.09263544,-0.00000865,0.000 01067,0.00001497,0.00000112,-0.00000367,-0.00000771,0.00000105,-0.0000 0001,0.00000520,0.00000947,0.00000612,-0.00000755,-0.00000558,0.000005 75,0.00004389,0.00000150,-0.00000374,-0.00000872,0.00000002,-0.0000018 1,0.00000176,-0.00000114,-0.00000039,-0.00000126,-0.00000197,0.0000009 6,0.00000092,0.00001055,-0.00002647,-0.00002767,-0.00010233,0.00012352 ,0.00005441,0.00008315,-0.00022393,-0.00003136,0.00195004,-0.00264699, 0.00221164,0.01170491,-0.01819195,-0.00652100,-0.11285478,0.09747245,0 .01404903,-0.00151890,0.00171405,0.00064781,-0.01494900,0.02648193,0.0 0280233,0.11477149,0.00002107,0.00000311,0.00015941,0.00001028,-0.0000 0721,-0.00006279,-0.00000237,0.00000899,0.00002979,0.00000323,0.000026 11,-0.00007794,-0.00002041,-0.00000506,0.00031660,-0.00001252,-0.00003 213,-0.00007957,-0.00000762,-0.00000764,0.00003266,-0.00000029,-0.0000 0446,-0.00000415,0.00000897,0.00000795,0.00000835,-0.00011718,-0.00003 153,-0.00045386,0.00000051,-0.00001311,0.00025400,-0.00017824,0.000676 47,-0.00013661,-0.00022247,0.00064443,0.00448737,0.00039977,-0.0261962 8,-0.01511382,0.09930276,-0.21724054,-0.02146530,0.00883662,-0.0124963 3,-0.00122566,-0.00156000,0.00614561,0.00130120,-0.10589507,0.24653185 ,0.00000453,-0.00000007,0.00004580,0.00000360,-0.00000130,-0.00001843, -0.00000125,0.00000300,0.00000799,-0.00000149,0.00000679,-0.00002219,- 0.00000362,-0.00000445,0.00009531,-0.00000419,-0.00001025,-0.00002344, -0.00000214,-0.00000190,0.00001042,-0.00000022,-0.00000114,-0.00000111 ,0.00000288,0.00000294,0.00000281,-0.00002635,0.00001040,-0.00011085,- 0.00008002,0.00003317,0.00004362,-0.00022126,0.00015363,-0.00024538,0. 00294228,-0.00444865,0.00432184,0.00427007,-0.02498080,-0.00913526,0.0 1490542,-0.02238019,-0.05769212,-0.01497647,0.02448383,0.00564061,0.00 778572,-0.01121355,-0.00100082,-0.01439067,0.03479594,0.05776880,-0.00 000201,-0.00001503,-0.00001590,0.00000125,0.00000696,0.00000726,0.0000 0063,-0.00000233,-0.00000970,-0.00000512,-0.00000389,0.00001223,0.0000 1182,0.00000565,-0.00004323,-0.00000564,-0.00000280,0.00001714,-0.0000 0016,0.00000400,0.00000001,0.00000110,0.00000049,0.00000284,0.00000451 ,0.00000014,0.00000035,0.00000280,0.00002640,0.00011853,0.00019544,0.0 0008554,-0.00010797,0.00151435,0.00046123,-0.00016190,0.00416278,0.007 68316,-0.00726872,-0.32050107,-0.11793117,0.12911924,-0.01740366,0.000 89026,0.01049713,0.00009867,0.00042335,-0.00042551,-0.00098166,-0.0032 2896,-0.00402271,0.00179827,0.00009827,0.00032262,0.32907339,-0.000005 49,0.00002633,-0.00000445,-0.00000496,-0.00001268,0.00000023,0.0000008 4,-0.00000291,0.00001471,0.00001521,0.00000929,-0.00000278,-0.00002298 ,-0.00001637,0.00001835,0.00001388,0.00002122,-0.00001820,0.00000056,- 0.00000945,-0.00000923,-0.00000157,-0.00000005,-0.00000497,-0.00000958 ,-0.00000446,-0.00000437,-0.00001758,-0.00011539,-0.00013727,-0.000007 43,-0.00017039,-0.00008209,0.00055047,0.00101590,-0.00111972,-0.014329 66,-0.00917753,0.01354999,-0.07319966,-0.04533700,0.03065210,-0.024604 31,-0.01207627,0.00617809,0.00086159,0.00101766,0.00031313,-0.00050284 ,-0.00110046,-0.00278225,-0.00041815,0.00038488,0.00114489,0.11131348, 0.06510718,0.00000095,-0.00000404,-0.00007969,-0.00000629,0.00000415,0 .00003558,0.00000128,-0.00000603,-0.00001290,-0.00000601,-0.00000469,0 .00005589,0.00000854,-0.00001338,-0.00016987,0.00001052,0.00002245,0.0 0003577,0.00000299,0.00000064,-0.00001743,0.00000062,0.00000204,0.0000 0201,-0.00000377,-0.00000787,-0.00000727,-0.00012912,-0.00007742,0.000 16640,-0.00038304,0.00011723,-0.00005587,0.00207524,0.00047934,0.00082 500,0.03387448,0.00886863,-0.01735500,0.12422210,0.05087330,-0.1213575 1,-0.02533374,-0.01099789,0.00964510,0.00001840,0.00068374,0.00062683, -0.00311867,-0.00378381,-0.00257598,0.00011557,-0.00015778,0.00004187, -0.12682139,-0.04849545,0.13532756,-0.00002946,-0.00000832,0.00001608, 0.00000632,0.00000885,-0.00001493,0.00000856,0.00001288,-0.00000961,0. 00002680,-0.00004663,-0.00005777,-0.00001698,0.00002252,0.00002939,-0. 00000677,-0.00002298,-0.00001988,-0.00000366,0.00000244,0.00001700,-0. 00000093,0.00000053,-0.00000039,0.00000275,0.00001107,0.00000771,0.000 54388,0.00027636,-0.00029986,-0.00061683,-0.00052614,0.00166141,-0.014 86894,-0.00340069,0.00531891,-0.24739589,-0.04917320,0.09005919,0.0083 8161,-0.00002553,-0.00185406,0.00098720,0.00006016,-0.00093913,0.00048 952,0.00021974,0.00005405,0.00023867,0.00021586,0.00088868,-0.00042058 ,0.00018287,0.00003925,0.00141138,0.00126440,-0.00215474,0.26593633,-0 .00001686,0.00000114,-0.00000507,0.00000216,0.00000146,-0.00000183,-0. 00000291,0.00001010,-0.00001099,0.00000501,-0.00001527,-0.00002713,0.0 0008173,0.00005036,-0.00003602,-0.00000534,-0.00001424,0.00001671,-0.0 0000508,0.00000714,-0.00000092,-0.00000086,0.00000006,0.00000067,0.,0. 00000470,0.00000525,0.00041705,0.00006059,0.00010526,-0.00015470,0.000 29113,0.00086891,-0.02035852,-0.00555825,0.00829441,-0.04473785,-0.064 59101,0.02082688,-0.01541672,-0.00676388,0.01072467,0.00005302,0.00023 611,-0.00103204,0.00011801,-0.00014833,-0.00015409,0.00028363,0.000478 40,0.00015571,0.00029101,0.00013439,0.00012744,0.00003339,-0.00009623, 0.00340536,0.05606882,0.07025033,0.00000604,0.00000090,-0.00000084,0.0 0000155,0.00000499,-0.00000402,-0.00000266,0.00001070,-0.00000810,-0.0 0000247,-0.00002292,-0.00002114,0.00010680,0.00006961,0.00001966,-0.00 001506,-0.00001439,0.00001439,-0.00000207,0.00001131,0.00000895,0.0000 0120,-0.00000036,0.00000167,0.00000347,0.00000359,0.00000313,0.0002361 4,0.00004177,0.00004716,-0.00114670,-0.00026398,0.00124663,-0.01906434 ,-0.00452594,0.00879401,0.08456385,0.02036654,-0.08764677,0.02702096,0 .01440808,-0.02056231,0.00278020,0.00096720,0.00121560,-0.00028137,-0. 00001916,0.00039345,-0.00114095,-0.00043818,0.00002212,-0.00018174,-0. 00033958,-0.00029749,-0.00099412,0.00142327,-0.00654608,-0.09616837,-0 .02941935,0.10622234,-0.00001629,0.00001683,0.00004455,0.00000238,-0.0 0001051,-0.00002522,0.00001378,0.00000076,0.00001392,0.00004245,0.0000 0020,-0.00005917,-0.00004029,0.00010917,0.00010803,0.00000175,-0.00002 372,-0.00000394,0.00000437,0.00000493,0.00000749,-0.00000155,-0.000001 26,-0.00000083,-0.00000087,0.00000556,0.00000294,-0.00006076,0.0000595 8,0.00003325,0.00021840,0.00033981,0.00027950,0.00924924,-0.01479120,- 0.00224112,-0.12054754,0.09961850,0.01945361,-0.00007889,0.00666073,-0 .00732335,0.00071217,0.00166269,0.00146970,0.00022430,-0.00040819,-0.0 0012730,-0.00024498,0.00007351,0.00022998,-0.00035412,-0.00092551,-0.0 0059464,0.00096292,-0.00109059,-0.00064392,-0.01637931,0.02498036,0.00 534953,0.12654116,0.00003820,-0.00002939,0.00007054,0.00001892,0.00002 550,-0.00004291,0.00000301,0.00001821,-0.00001631,-0.00005218,-0.00000 789,-0.00007474,-0.00005553,0.00004505,0.00025994,-0.00002922,-0.00005 804,-0.00008605,-0.00000530,-0.00000638,0.00005520,0.00000203,-0.00000 256,-0.00000204,0.00001897,0.00001079,0.00001098,-0.00040730,0.0002571 1,-0.00068775,0.00060166,-0.00106780,0.00062144,0.01180476,-0.01837035 ,-0.00470007,0.09847282,-0.20982143,-0.02824819,0.01018498,-0.01645502 ,0.01154373,-0.00263147,0.00120008,-0.00168397,-0.00022591,0.00029998, 0.00021710,0.00027820,0.00010557,0.00001207,0.00123430,0.00123639,0.00 190676,-0.00003896,0.00033328,-0.00000072,-0.00324574,0.00688403,0.000 03879,-0.11432687,0.23608896,0.00002976,-0.00000353,0.00012702,0.00001 466,-0.00000176,-0.00006491,0.00000727,0.00002239,0.00001867,-0.000026 44,0.00000318,-0.00012735,-0.00000659,0.00010899,0.00035624,-0.0000163 2,-0.00005516,-0.00007344,-0.00000286,0.00000150,0.00004632,-0.0000002 5,-0.00000342,-0.00000366,0.00001266,0.00001261,0.00001025,-0.00040938 ,0.00022015,-0.00045490,0.00072788,-0.00062076,0.00070853,0.01190032,- 0.01653016,-0.00171816,0.01746961,-0.02502179,-0.05611395,-0.02253532, 0.03190884,-0.00916326,0.00118077,0.00581884,0.00436218,0.00035589,-0. 00037002,0.00006720,-0.00008911,-0.00041167,-0.00036832,0.00132027,-0. 00242834,0.00054077,-0.00081620,-0.00048644,0.00138155,0.00741688,-0.0 1157076,-0.00078170,-0.01262728,0.02079603,0.06409647,-0.00002167,-0.0 0001456,-0.00003338,-0.00000442,-0.00000529,0.00000167,-0.00003467,0.0 0000540,-0.00001595,-0.00000204,0.00001249,-0.00019955,0.00027172,0.00 022868,-0.00003263,-0.00002784,-0.00003467,0.00011140,0.00000651,0.000 04079,-0.00002276,-0.00000071,0.00000140,0.00000932,0.00000399,0.00001 210,0.00000985,0.00085100,0.00051756,0.00063933,0.00331789,0.00118185, -0.00254132,-0.25044737,-0.04965662,0.09134107,-0.01521036,-0.00400180 ,0.00652119,0.00075230,0.00031713,0.00074660,0.00026218,0.00008150,-0. 00039418,-0.00001349,-0.00000727,-0.00009962,0.00021811,0.00014542,0.0 0014516,-0.00000556,0.00002809,0.00005828,-0.00006903,-0.00012077,-0.0 0151991,-0.00000106,-0.00221169,-0.00225756,0.00106023,0.00014295,-0.0 0046677,0.27225444,-0.00001085,0.00000273,-0.00006830,-0.00000959,0.00 000328,0.00003640,0.00000695,0.00002845,-0.00000422,0.00001855,-0.0001 1733,0.00004440,0.00009847,-0.00009601,-0.00005729,0.00000042,0.000037 66,0.00001929,-0.00000606,0.00000568,-0.00000094,0.00000351,0.00000260 ,0.00000205,0.00000143,-0.00001019,-0.00001354,0.00060100,0.00043749,- 0.00096538,-0.01152921,-0.00452382,0.00631661,-0.04819231,-0.06365482, 0.02278960,-0.02193121,-0.00641857,0.00911107,0.00108989,0.00052081,0. 00118954,0.00005092,-0.00012179,-0.00005131,0.00007682,0.00004035,-0.0 0003970,0.00018877,0.00003923,0.00005655,-0.00002254,-0.00002399,0.000 01808,0.00014715,0.00057508,-0.00063721,-0.00230176,-0.00220671,-0.002 98222,0.00046783,0.00088477,0.00088338,0.05752274,0.06629018,0.0000411 7,-0.00000633,0.00009341,-0.00003154,-0.00012219,-0.00003809,-0.000111 06,-0.00004541,0.00016666,-0.00004341,0.00023957,-0.00014649,-0.000136 00,-0.00016254,0.00001182,0.00003558,0.00010446,0.00006449,0.00000356, 0.00000589,-0.00012922,0.00000187,-0.00000467,-0.00000373,0.00000112,- 0.00003154,-0.00001601,-0.00037234,0.00055863,0.00273297,0.02975497,0. 00907056,-0.01689681,0.08899389,0.02255880,-0.08883760,-0.01964767,-0. 00476369,0.00795690,-0.00005300,-0.00023557,0.00215479,-0.00021399,-0. 00014950,0.00009338,0.00009651,0.00005574,-0.00001463,0.00017147,0.000 05503,-0.00015121,0.00000405,0.00003553,0.00003797,0.00045220,0.000134 07,-0.00045182,-0.00222768,-0.00258759,-0.00242511,0.00071763,0.000839 14,0.00078793,-0.09744048,-0.02593615,0.10011535,-0.00001624,0.0000061 5,-0.00014879,-0.00002859,-0.00003309,0.00008693,-0.00004160,-0.000030 71,0.00001852,-0.00002899,0.00004034,0.00018243,-0.00003216,-0.0002992 5,-0.00066301,0.00007472,0.00014582,0.00008781,0.00000493,-0.00001087, -0.00009449,-0.00000052,0.00000479,0.00000090,-0.00003655,-0.00003540, -0.00002619,0.00040556,-0.00019303,0.00058372,-0.00283289,0.00295283,0 .00046824,-0.12942761,0.11969982,0.01247101,0.00924740,-0.01607273,-0. 00201990,0.00035351,0.00023679,0.00102703,0.00000230,-0.00041221,0.000 05648,-0.00000014,0.00010962,0.00005904,-0.00000479,-0.00002016,0.0000 0017,-0.00011103,0.00015356,-0.00000947,-0.00011924,0.00032414,-0.0000 3398,0.00112654,0.00028625,0.00064293,-0.00074891,-0.00224035,-0.00279 458,-0.01522555,0.02432408,0.00172908,0.13600459,0.00004105,-0.0000133 2,0.00008769,0.00000688,-0.00001534,-0.00005233,0.00001363,0.00003669, 0.00004246,-0.00003323,-0.00006560,-0.00014124,-0.00014225,0.00032112, 0.00032799,-0.00001624,-0.00004858,0.00000270,0.00001610,0.00002745,0. 00003259,0.00000282,-0.00000218,0.00000317,0.00000310,0.00000493,0.000 00036,-0.00134137,0.00142670,-0.00176807,0.00714507,-0.01132238,-0.000 56791,0.11933366,-0.23381191,-0.01330819,0.01182705,-0.02124072,-0.002 63434,0.00044313,0.00226423,0.00149445,-0.00040033,0.00019914,-0.00005 728,-0.00005230,0.00005383,-0.00002651,0.00000779,-0.00003897,-0.00000 663,0.00009524,0.00027923,0.00033968,0.00002439,-0.00019485,-0.0000904 5,0.00001237,0.00063675,0.00063409,-0.00262315,-0.00196582,-0.00250674 ,-0.00449247,0.00763237,0.00032880,-0.12941362,0.25565533,-0.00005487, 0.00000213,-0.00022157,-0.00003095,-0.00002065,0.00012111,-0.00001174, -0.00006903,-0.00002334,0.00001136,0.00008515,0.00021163,0.00012486,-0 .00007250,-0.00078888,0.00003466,0.00011352,0.00020076,0.00001729,0.00 001431,-0.00012351,-0.00000197,0.00000669,0.00000985,-0.00002809,-0.00 002214,-0.00001706,0.00111549,0.00045621,0.00275337,-0.01941944,0.0280 7555,-0.00196187,0.01314182,-0.01475421,-0.04895207,0.01097304,-0.0181 5509,-0.00210920,0.00066579,0.00054608,0.00151286,-0.00030760,-0.00022 376,-0.00027409,-0.00004543,0.00006654,-0.00001503,0.00005990,0.000021 63,0.00000024,-0.00003804,0.00040713,0.00009769,0.00024303,-0.00032035 ,-0.00010384,-0.00016179,0.00089306,0.00055464,-0.00262647,-0.00199213 ,-0.00226961,0.00712775,-0.01185104,-0.00090867,-0.01005976,0.01610628 ,0.05556806,-0.00005367,0.00007814,0.00029015,0.00008068,0.00020059,-0 .00033284,0.00021820,0.00041968,-0.00004945,0.00006755,-0.00094106,-0. 00040852,0.00045144,0.00001412,0.00465913,-0.00012372,-0.00051506,-0.0 0103770,0.00005199,-0.00000437,0.00053688,-0.00001515,-0.00000147,-0.0 0002749,-0.00001387,0.00018180,0.00005621,-0.01222428,-0.01348000,-0.0 0423386,-0.24146270,-0.04166887,0.09264368,0.00512492,0.00125067,-0.00 161343,0.00032321,0.00012361,0.00015429,0.00038172,0.00026111,-0.00015 128,-0.00001274,0.00003870,0.00010496,0.00000678,0.00000962,-0.0000041 2,0.00000746,-0.00001565,0.00000835,0.00000780,-0.00001899,-0.00000358 ,-0.00012658,-0.00004433,-0.00012147,0.00036094,0.00024364,0.00034235, 0.00002075,-0.00008462,-0.00005342,0.00079077,0.00030314,-0.00176328,0 .00055455,-0.00027852,0.00028969,0.26473067,0.00000651,0.00008085,0.00 053599,0.00019636,0.00035220,-0.00044730,0.00002096,-0.00012006,-0.000 25967,0.00072135,0.00054927,-0.00029321,-0.00033553,0.00123662,0.00631 879,0.00009735,-0.00092860,-0.00103343,0.00006700,-0.00016690,0.000644 76,-0.00004467,-0.00000734,-0.00003188,-0.00006843,0.00020261,0.000058 30,-0.03125151,-0.01912296,0.00004574,-0.04176574,-0.06072895,0.019524 57,-0.00924095,-0.00165572,0.00699695,-0.00008495,0.00023241,-0.000396 55,0.00014781,0.00002690,-0.00014673,0.00006455,0.00002743,-0.00002017 ,-0.00000605,-0.00000609,-0.00000606,0.00000880,0.00001067,0.00002244, -0.00000052,-0.00000642,-0.00000282,-0.00001567,-0.00004861,-0.0001818 1,0.00032036,0.00032603,0.00002248,0.00004667,-0.00000934,0.00002348,0 .00015157,-0.00006242,0.00180820,-0.00047709,0.00030847,-0.00050674,0. 05291433,0.07727702,-0.00007497,0.00008399,-0.00004707,0.00038403,0.00 079124,-0.00009467,0.00038876,-0.00076246,-0.00079442,0.00000020,0.000 86610,-0.00019329,-0.00187198,0.00047339,0.00433316,0.00010569,-0.0008 0023,-0.00083874,-0.00003475,-0.00033939,0.00087495,-0.00002064,0.0000 0554,0.00000679,-0.00003436,0.00012555,0.00001327,-0.01977811,-0.01082 382,0.00372900,0.09831238,0.02219551,-0.09638292,0.02719448,0.00727914 ,-0.01535234,0.00199696,0.00088246,0.00097741,-0.00038145,-0.00012794, 0.00008187,-0.00002417,-0.00002426,0.00006434,0.00000126,0.00000695,0. 00000077,-0.00005958,-0.00003434,-0.00004963,-0.00000324,-0.00001592,- 0.00001043,-0.00011273,0.00000455,0.00044605,-0.00120171,-0.00055326,- 0.00034522,-0.00014756,-0.00011991,0.00004275,-0.00140300,0.00232472,- 0.00539146,-0.00049492,-0.00011044,0.00144118,-0.09774783,-0.02349989, 0.10651142,0.00012306,0.00000814,0.00062497,0.00014043,0.00006160,-0.0 0045752,-0.00013428,0.00017963,0.00009275,-0.00040455,0.00027828,-0.00 030651,0.00079775,-0.00093113,0.00449852,-0.00028738,-0.00033283,-0.00 124093,-0.00034936,-0.00009987,0.00040812,0.00001221,-0.00002650,-0.00 006672,0.00015263,0.00003968,0.00006125,0.01127714,-0.01329352,-0.0026 3342,-0.13848362,0.04814520,0.00261770,-0.00325443,0.00726107,-0.00553 472,-0.00019432,-0.00049430,-0.00045936,0.00025375,0.00052064,0.000152 93,-0.00005271,-0.00013731,0.00009755,0.00003032,0.00003343,0.00004558 ,0.00001748,0.00000735,-0.00000030,0.00000230,0.00002729,0.00002077,0. 00000396,-0.00003075,-0.00007018,0.00010330,0.00006157,0.00019866,-0.0 0021500,0.00070631,-0.00022261,0.00092719,-0.00129838,0.00057983,0.000 78216,-0.00043693,0.00002575,-0.02007059,0.02441509,-0.00314682,0.6591 3793,-0.00004449,0.00007320,0.00028296,-0.00001137,0.00003045,-0.00021 264,0.00012011,-0.00004961,-0.00000018,0.00064865,-0.00018488,-0.00070 610,0.00115653,-0.00083921,0.00255270,-0.00050580,-0.00015166,-0.00043 375,-0.00016544,0.00016326,0.00011363,0.00004942,-0.00003558,0.0000010 4,0.00010183,0.00006313,0.00001390,0.00848510,-0.03994941,-0.01072208, 0.04771448,-0.13845433,0.00441143,0.01098489,-0.01172318,0.01092223,0. 00021001,0.00093998,0.00041769,-0.00036575,-0.00060544,-0.00030318,0.0 0010245,0.00036175,0.00005992,-0.00003769,-0.00005337,-0.00009348,-0.0 0001923,-0.00002733,0.00000495,0.00002308,-0.00011875,-0.00005034,-0.0 0000495,0.00002836,0.00009435,0.00003074,-0.00003232,-0.00005806,0.000 06613,0.00003724,-0.00053653,0.00029742,0.00076485,-0.00208169,0.00104 937,0.00019644,-0.00000502,-0.00226705,0.00515364,0.00174372,0.0280737 5,0.64445226,0.00009093,0.00003868,0.00049272,0.00008229,0.00034588,-0 .00030611,-0.00027057,-0.00025283,-0.00029600,0.00118191,0.00037412,-0 .00084990,0.00119973,-0.00139242,0.00399117,-0.00041988,-0.00014712,-0 .00090084,-0.00032369,-0.00018794,0.00044398,0.00005292,-0.00003946,-0 .00003725,0.00011321,0.00002586,0.00003089,0.00634305,-0.01929617,-0.0 0251512,-0.00080085,0.01090990,-0.07346005,-0.01935580,0.02362954,0.00 152475,-0.00008245,0.00080237,-0.00056466,-0.00033023,-0.00023958,-0.0 0025807,0.00023278,0.00003204,0.00008106,-0.00001314,-0.00000594,-0.00 003798,-0.00002854,-0.00001528,0.00000430,-0.00003775,-0.00010687,-0.0 0006078,-0.00002643,0.00010135,0.00009343,-0.00018970,-0.00014858,0.00 004706,-0.00069851,0.00040007,-0.00070932,0.00017524,-0.00029400,0.001 23251,-0.00095664,0.00206399,-0.00543818,0.00964187,-0.00920132,0.0022 3834,-0.03482279,-0.03866758,0.18336288,-0.00000568,-0.00002083,-0.000 62856,-0.00003387,0.00002285,0.00040094,-0.00001355,0.00003817,-0.0002 1361,-0.00060704,-0.00000107,0.00087954,0.00009072,0.00016940,-0.00283 867,0.00012683,0.00017596,0.00070424,0.00012001,0.00005433,-0.00019477 ,-0.00000649,0.00002329,0.00004075,-0.00006250,-0.00002564,-0.00004343 ,-0.00116283,0.00632322,0.00334296,0.01179507,0.01429421,-0.00314892,- 0.00119909,0.00098366,0.00008931,0.00096659,0.00040404,-0.00062694,-0. 00062375,-0.00005735,-0.00033970,0.00022062,0.00011469,0.00003328,-0.0 0003151,-0.00002650,-0.00003635,-0.00006488,0.00000094,-0.00000169,-0. 00000654,-0.00007207,-0.00003053,-0.00001767,-0.00001094,0.00013108,-0 .00052000,0.00007190,0.00012226,-0.00023970,0.00037589,-0.00015707,0.0 0000421,-0.00007470,-0.00006354,-0.00023783,0.00029394,-0.00051485,0.0 0063124,0.00190982,0.00001768,-0.15660175,-0.10166189,0.01555870,0.730 05229,0.00003947,-0.00000384,0.00015739,0.00006749,0.00011037,-0.00013 555,-0.00008256,-0.00014274,-0.00006533,0.00005211,0.00037906,-0.00014 551,0.00004063,-0.00040411,0.00098592,-0.00010779,-0.00016411,-0.00043 110,-0.00009581,-0.00004775,0.00019126,0.00000331,-0.00000880,-0.00001 778,0.00004772,0.00000332,0.00001600,0.00043481,-0.00221064,-0.0007583 2,-0.00340845,-0.02602303,0.00359716,-0.00091268,0.00046616,-0.0016168 2,0.00015509,-0.00015151,0.00020647,0.00001346,0.00002060,0.00019292,- 0.00007137,-0.00005233,-0.00004850,0.00000325,0.00000755,0.00001727,-0 .00000133,0.00000641,-0.00000867,0.00000004,0.00005100,0.00002556,0.00 001513,-0.00006445,0.00003897,-0.00020557,0.00008861,0.00000302,0.0004 3841,-0.00004948,0.00039363,-0.00005334,-0.00056658,0.00073459,-0.0004 2741,-0.00001617,0.00015741,-0.00260837,0.00114112,0.00023485,-0.03823 249,-0.29191236,0.01840141,-0.00595570,0.66880111,0.00000957,0.0000423 7,0.00028249,-0.00004799,-0.00005036,-0.00010077,-0.00004481,-0.000213 41,0.00012972,0.00063907,0.00010477,-0.00029755,-0.00008351,-0.0000808 9,-0.00007444,-0.00013539,0.00006027,0.00004244,-0.00000197,-0.0000296 3,-0.00008198,0.00001491,-0.00002062,-0.00000218,-0.00001635,-0.000030 62,-0.00000038,0.00032805,-0.00249949,-0.00059725,-0.00009568,0.002376 34,0.00344216,-0.00011916,-0.00047157,-0.00091843,-0.00017671,-0.00021 137,-0.00054340,-0.00013087,0.00057968,-0.00029146,0.00012330,-0.00002 568,0.00007493,-0.00000012,0.00002361,-0.00001940,0.00000320,-0.000012 49,0.00001643,-0.00002932,-0.00001410,0.00001311,0.00000937,-0.0000471 0,-0.00008088,0.00009216,-0.00006035,0.00002478,-0.00067264,0.00071422 ,-0.00025846,-0.00005302,0.00004691,0.00016424,-0.00018775,-0.00003923 ,0.00023122,-0.00050689,-0.00000437,0.00009471,0.01224870,0.02517434,- 0.06478784,-0.05180784,-0.03752700,0.14008361,-0.00000742,-0.00001636, -0.00002752,-0.00000643,0.00005048,-0.00003804,-0.00009170,-0.00017242 ,-0.00001403,0.00046541,0.00015406,-0.00008170,-0.00007459,-0.00023353 ,-0.00049303,-0.00002340,-0.00004168,-0.00002709,-0.00002540,-0.000004 31,0.00002973,-0.00000042,0.00000025,0.00000101,0.00000634,-0.00001740 ,0.00000043,-0.00012143,-0.00006368,-0.00045955,0.00008470,-0.00284638 ,0.00148148,-0.00064761,0.00080077,-0.00002704,-0.00034533,0.00017069, 0.00033915,0.00024649,-0.00022265,0.00016159,-0.00008591,-0.00001186,- 0.00004280,0.00000304,0.00000331,-0.00000099,0.00001383,0.00000200,0.0 0000158,0.00000598,0.00002954,0.00000569,0.00000945,0.00000700,-0.0000 0791,0.00013211,-0.00000366,-0.00007877,0.00023332,-0.00024868,-0.0001 5996,0.00005264,-0.00029830,0.00038955,-0.00031214,0.00002281,-0.00015 467,-0.00023328,-0.00017373,0.00006536,0.06253245,0.03891634,-0.007402 05,-0.20391517,0.06861863,0.00717822,0.68398314,0.00000845,0.00000458, -0.00006793,0.00004136,0.00002429,0.00000223,0.00008212,0.00018638,-0. 00005338,-0.00041843,-0.00026475,-0.00006464,0.00000361,0.00013122,0.0 0108040,0.00001908,-0.00006365,-0.00016330,-0.00001412,0.00001268,0.00 009555,-0.00000358,0.00000594,-0.00000287,0.00001127,0.00004056,0.0000 0667,0.00085768,-0.00137258,-0.00050963,-0.00488450,-0.00136361,0.0002 2035,0.00059922,-0.00053367,0.00016256,0.00016419,-0.00057185,-0.00007 212,-0.00016385,0.00040077,-0.00025049,0.00013081,0.00005764,0.0000965 6,-0.00000606,0.00000698,-0.00002794,-0.00000914,-0.00000780,0.0000153 8,-0.00000582,-0.00003938,0.00000098,-0.00000189,-0.00003554,-0.000058 56,0.00008291,0.00000797,0.00006074,-0.00025488,0.00029761,0.00028296, 0.00005397,0.00025222,-0.00033911,0.00025531,-0.00001979,0.00014421,0. 00048376,0.00008684,-0.00036402,-0.01006357,-0.05574195,0.00566343,0.1 3524844,-0.26446756,0.00313871,0.02379079,0.72957738,-0.00001913,0.000 03113,-0.00002643,-0.00003217,-0.00005910,0.00003956,0.00001666,-0.000 03832,0.00003238,0.00005628,-0.00001186,0.00004470,-0.00003121,0.00004 765,-0.00087249,0.00005793,0.00004436,0.00021986,0.00003719,0.00002519 ,-0.00009899,-0.00000654,0.00000149,0.00000731,-0.00001697,-0.00002422 ,-0.00001095,-0.00045162,0.00182024,0.00059823,0.00201350,-0.00050578, 0.00722780,0.00058997,-0.00117461,-0.00041366,0.00023130,-0.00042198,- 0.00030813,-0.00005906,0.00027139,-0.00000029,0.00002756,-0.00003386,0 .00001498,-0.00000177,0.00000920,0.00000077,-0.00000127,-0.00000103,0. 00000040,-0.00000761,0.00001395,0.00001591,-0.00000496,-0.00002760,-0. 00001921,0.00002237,-0.00003510,0.00005508,-0.00020676,0.00020067,0.00 004143,-0.00004316,0.00003560,-0.00002698,0.00010652,-0.00010839,0.000 37286,-0.00056048,-0.00024581,-0.00005093,-0.00437649,0.00199287,0.006 37493,0.00280027,0.00867747,-0.06040864,-0.04755076,-0.04440565,0.1378 1542,-0.00003130,0.00003149,-0.00005006,0.00001617,-0.00002797,0.00007 700,0.00008500,0.00016015,-0.00000682,-0.00035804,-0.00027492,0.000195 80,0.00002492,0.00014869,0.00005462,0.00004882,0.00001823,0.00005863,0 .00001060,0.00001882,-0.00001725,-0.00000553,0.00000467,0.00000582,-0. 00000770,0.00000750,-0.00000716,0.00027197,-0.00019300,0.00049322,-0.0 0134735,-0.00085693,-0.00093253,0.00051153,-0.00023074,0.00031414,0.00 005885,0.00005666,-0.00010312,-0.00015119,0.00010847,-0.00017530,0.000 07095,0.00007600,0.00006710,-0.00000273,-0.00001018,-0.00001429,-0.000 00320,-0.00000745,0.00000265,0.00000459,-0.00005521,-0.00001586,-0.000 01443,0.00002438,-0.00001001,0.00001636,-0.00003839,0.00005639,-0.0001 5271,0.00018328,0.00007071,0.00002274,0.00030995,-0.00038341,0.0002405 2,0.00005142,-0.00002867,0.00039872,0.00002448,-0.00030882,-0.04412983 ,-0.03364960,0.00611735,-0.03914504,0.06903789,-0.00029832,-0.33865836 ,-0.05722481,0.02618509,0.69841753,0.00003891,-0.00001749,0.00011562,0 .00000915,-0.00002692,-0.00007829,0.00005651,0.00010200,0.00005170,-0. 00019900,-0.00003853,-0.00012587,0.00003036,0.00011084,0.00110478,-0.0 0004567,-0.00001982,-0.00015933,-0.00001092,-0.00001447,0.00004772,0.0 0000662,-0.00000530,-0.00001097,0.00001101,0.00001967,0.00001153,0.000 63687,-0.00060283,-0.00055414,-0.00113929,-0.00066619,0.00031770,0.000 64889,-0.00050509,-0.00061084,0.00015663,-0.00037628,-0.00024813,-0.00 004974,0.00026367,0.00001363,0.00001605,-0.00005819,0.00001501,0.00000 326,0.00001182,0.00000935,-0.00000398,0.00000098,0.00000026,-0.0000061 4,0.00002192,0.00001509,0.00000215,-0.00003565,-0.00001612,-0.00001459 ,0.00000148,0.00005914,-0.00013384,0.00019493,0.00007772,-0.00007481,0 .00022134,-0.00028096,0.00022387,0.00000180,0.00027533,0.00013837,0.00 001581,-0.00017382,-0.03345251,-0.02401242,0.00404197,0.01920254,0.045 55562,-0.00397570,0.00950770,-0.13261185,0.00448898,-0.03977394,0.7166 2694,-0.00002949,0.00003036,-0.00003617,0.00000743,0.00001625,0.000023 50,-0.00000533,-0.00000535,-0.00003210,0.00000098,-0.00000821,0.000016 51,0.00004011,-0.00003493,-0.00012441,-0.00000533,0.00000303,-0.000004 92,-0.00000363,0.00000016,0.00000437,-0.00000170,0.00000119,0.00000078 ,0.00000195,-0.00000196,0.00000065,-0.00008509,-0.00009637,0.00001661, 0.00021449,0.00005088,-0.00082261,-0.00023053,0.00022021,0.00009357,0. 00000506,0.00001988,0.00005265,0.00002513,-0.00003757,0.00005398,-0.00 001457,-0.00003799,-0.00002678,0.00000040,0.00000380,0.00000382,-0.000 00271,0.00000404,0.00000048,-0.00000298,0.00002379,0.00000449,0.000004 37,-0.00000998,0.00000472,-0.00000426,0.00001744,-0.00001376,0.0000357 6,-0.00006281,-0.00005702,0.00001491,-0.00001521,0.00003972,-0.0000410 2,0.00003304,-0.00008700,0.00001804,-0.00010503,0.00011543,0.00511794, 0.00402763,-0.00757679,0.00253786,-0.00845819,0.00725116,0.02142061,0. 00994316,-0.06262248,-0.04180148,-0.03769789,0.13653752,0.00002539,0.0 0004487,0.00027802,0.00000511,-0.00003823,-0.00009749,0.00006236,0.000 08327,0.00009979,-0.00001133,-0.00013025,-0.00016771,-0.00001713,0.000 18904,0.00076397,-0.00001546,-0.00001902,-0.00006632,0.00000321,0.0000 1263,0.00004952,0.00000473,-0.00001071,-0.00000733,-0.00000720,0.00003 847,0.00001501,0.00165801,-0.00049243,-0.00056185,-0.00521727,-0.00398 572,0.00161878,0.00023742,-0.00045792,-0.00002652,0.00001038,-0.000030 85,-0.00020078,0.00005012,0.00007290,0.00004243,-0.00003934,-0.0000050 6,-0.00000962,0.00000478,-0.00000133,0.00001139,0.00001288,0.00000045, -0.00000082,0.00000303,0.00000435,0.00000512,-0.00001653,0.00001714,-0 .00004562,0.00012987,-0.00001460,0.00004916,-0.00009754,0.00001073,0.0 0004008,0.00004532,0.00022419,-0.00040040,0.00020363,0.00003410,0.0000 5282,-0.00073070,0.00121586,-0.00018419,-0.03892133,0.02012196,0.00162 313,-0.00261396,0.00808781,-0.00099073,-0.01275014,-0.03450314,0.00416 443,-0.16084242,-0.10704049,0.01494857,0.74059438,-0.00000875,-0.00001 126,-0.00000204,-0.00001078,0.00007047,-0.00003625,-0.00010725,-0.0001 8707,-0.00008944,0.00037825,0.00032019,-0.00010679,-0.00001261,-0.0001 5693,-0.00041869,-0.00004712,-0.00005450,0.00002556,0.00000928,-0.0000 1081,0.00002658,-0.00000218,-0.00000061,0.00000388,-0.00000786,0.00000 717,0.,0.00015385,0.00000316,-0.00028460,-0.00236376,0.00169577,0.0010 5567,-0.00072760,0.00003636,0.00046041,-0.00011329,0.00016851,0.000195 24,0.00014120,-0.00022917,0.00010575,-0.00006033,-0.00002371,-0.000055 99,0.00000057,-0.00000067,0.00000524,0.00000474,0.00000477,-0.00000255 ,0.00000022,0.00003039,0.00000138,0.00001765,-0.00001755,0.00001631,0. 00001379,0.00006017,-0.00006926,0.00021872,-0.00025758,-0.00008974,0.0 0004320,-0.00045743,0.00039739,-0.00029900,-0.00014479,-0.00009673,-0. 00086902,0.00065679,0.00046225,0.06904837,0.04552396,-0.00953956,0.008 47685,-0.06732965,0.00259415,-0.08375822,0.02115675,0.00607956,-0.0401 4200,-0.30676865,0.01995593,0.00502826,0.67456868,-0.00004389,0.000028 51,0.00001331,0.00001948,-0.00000493,0.00000666,0.00000977,0.00002247, 0.00001033,-0.00003394,-0.00008710,-0.00001135,-0.00006508,0.00007279, 0.00003855,0.00005079,-0.00000309,-0.00001841,-0.00000340,0.00000341,0 .00001423,-0.00000419,0.00000242,-0.00000114,-0.00000834,0.00000189,-0 .00000315,0.00005243,0.00068164,-0.00000229,0.00039175,0.00044358,0.00 625115,0.00073489,-0.00085760,-0.00023645,-0.00002563,-0.00000203,-0.0 0002641,0.00001936,0.00001942,0.00001809,-0.00000056,-0.00001611,0.000 00025,0.00000187,0.00000089,0.00000113,-0.00000706,0.00000181,0.000000 51,0.00000188,0.00001391,0.00000175,0.00000473,-0.00001509,0.00001025, -0.00000803,-0.00000127,0.00001332,0.00001841,0.00000087,-0.00001039,- 0.00000874,-0.00013822,0.00011899,-0.00009560,-0.00013071,0.00036370,- 0.00034097,0.00031799,-0.00001413,-0.00099916,-0.00437048,0.00650273,- 0.00114012,0.00377802,-0.00767516,0.00779374,0.00152086,0.00672180,0.0 0990601,0.02480443,-0.06292203,-0.04630401,-0.03663463,0.13768330,-0.0 0004769,-0.00001028,-0.00005339,-0.00010685,-0.00009894,0.00001113,-0. 00004399,-0.00025159,0.00010703,0.00078594,0.00040685,-0.00013016,-0.0 0029664,-0.00013316,-0.00131854,0.00004384,0.00017302,0.00021933,0.000 01615,0.00000952,-0.00024027,0.00000464,-0.00000311,0.00000231,-0.0000 0280,-0.00007339,-0.00001475,-0.00259493,-0.00197932,-0.00023994,-0.02 031277,0.00895020,0.00281992,-0.00027052,-0.00051963,0.00184630,-0.000 41617,0.00054017,0.00052454,0.00019973,-0.00044578,0.00007871,-0.00006 519,-0.00002642,-0.00006792,0.00000243,0.00000054,0.00000322,0.0000089 0,0.00000194,-0.00000224,-0.00000235,0.00001742,-0.00001577,0.00001526 ,0.00004551,0.00003817,0.00005660,-0.00004132,-0.00015234,0.00012497,- 0.00068047,-0.00029975,0.00013903,0.00000191,0.00041642,0.00007293,-0. 00028415,-0.00021764,-0.00041868,0.00149857,0.00023806,-0.31326841,0.0 0528762,0.01787509,-0.01347730,-0.08035566,0.00693459,-0.05805075,0.02 457079,0.00270498,0.06325252,0.03962532,-0.00695815,-0.20702609,0.0702 9145,0.00655481,0.67003512,0.00006420,0.00002107,0.00022586,-0.0000237 0,-0.00015204,-0.00008584,0.00002473,0.00006886,0.00024407,-0.00000830 ,0.00000348,-0.00021154,0.00030130,-0.00018395,0.00061753,-0.00006657, 0.00014914,-0.00017752,-0.00004769,-0.00004354,-0.00011556,0.00000987, -0.00001397,-0.00002693,0.00005924,-0.00008817,0.00000981,-0.00041378, 0.00050735,-0.00046872,0.02943622,0.00716500,-0.00270513,0.00177163,-0 .00064595,-0.00177804,-0.00026151,-0.00036647,-0.00023397,0.00010367,0 .00022570,0.00019829,-0.00007879,-0.00010157,-0.00000491,0.00002036,0. 00001368,0.00004409,0.00000865,0.00000236,-0.00000986,-0.00000011,0.00 003958,0.00002027,0.00000217,0.00002196,-0.00000492,-0.00009005,-0.000 11805,-0.00003907,-0.00013085,0.00015152,0.00005396,-0.00021608,0.0001 6808,0.00031949,0.00011459,-0.00013206,0.00070340,0.00390849,-0.004709 07,0.00018179,-0.05550313,-0.12968259,0.01010677,-0.03381547,0.0197494 6,0.00265644,0.02387015,-0.01151314,-0.00191948,-0.00917223,-0.0554053 2,0.00515774,0.13745577,-0.26755578,0.00376026,0.01142822,0.73931342,- 0.00007064,0.00003429,0.00008422,-0.00007622,-0.00010774,0.00004256,0. 00013479,0.00001647,0.00015269,0.00009114,-0.00026108,-0.00009206,0.00 013924,-0.00009998,-0.00065496,-0.00000020,0.00019649,0.00027502,0.000 07208,0.00003881,-0.00013132,0.00000398,0.00000091,0.00000749,-0.00002 588,0.00001104,-0.00000809,0.00183780,0.00092897,0.00149208,-0.0015751 2,-0.00314720,0.00124205,0.00002549,0.00018965,0.00003464,0.00009833,- 0.00022769,0.00004054,-0.00015492,0.00014064,-0.00013485,0.00008199,0. 00007119,0.00006803,-0.00000423,-0.00000392,-0.00001974,-0.00002029,-0 .00000769,0.00000510,0.00000263,-0.00002922,-0.00000236,0.00002887,-0. 00005532,0.00001906,-0.00009327,0.00006297,-0.00000110,-0.00002857,0.0 0033092,-0.00000117,-0.00020580,-0.00013406,0.00018528,-0.00027883,0.0 0002862,0.00006489,0.00044439,0.00018930,0.00061327,0.02169215,0.00467 334,-0.06603638,0.00400803,0.00650989,0.00805946,0.00260567,-0.0018625 5,-0.00736317,-0.00401633,0.00102944,0.00700355,0.00240559,0.00912871, -0.06013753,-0.04021272,-0.03988562,0.13862485,0.00005910,0.00001919,0 .00037018,0.00004406,-0.00000657,-0.00021966,0.00000865,0.00007558,0.0 0008914,-0.00003994,-0.00000195,-0.00034318,-0.00003355,0.00033407,0.0 0187011,-0.00006317,-0.00017339,-0.00025854,-0.00002237,-0.00000042,0. 00015039,0.00000003,-0.00001209,-0.00001510,0.00001940,0.00004087,0.00 002706,0.00094299,0.00054947,-0.00109243,0.00017158,-0.00189643,-0.000 78262,-0.00044420,0.00016094,0.00027571,0.00008796,-0.00020024,-0.0001 3688,0.00004626,0.00013116,0.00004233,-0.00002540,-0.00006008,-0.00001 687,0.00000559,0.00000668,0.00001693,0.00000635,0.00000465,0.00000017, -0.00000447,0.00002552,0.00001135,-0.00000292,-0.00001661,-0.00004327, 0.00007844,0.00004417,0.00005223,-0.00002664,0.00005801,0.00008087,-0. 00001218,0.00012307,-0.00037209,0.00009631,0.00007623,-0.00013136,0.00 023003,0.00002084,0.00002660,-0.00751394,-0.03019395,0.00284272,-0.005 80578,0.00101740,0.00079566,-0.00088163,0.00064117,0.00000056,-0.00207 882,0.00313023,0.00042820,0.01175827,0.01919441,-0.00183871,-0.1028724 6,-0.09967379,0.01016801,0.10538892,-0.00004325,-0.00000265,-0.0000611 4,-0.00000260,0.00000700,0.00005340,0.00001563,0.00000420,-0.00001113, -0.00006787,-0.00006870,0.00007125,0.00006750,0.00003356,-0.00026865,0 .00003194,0.00008849,0.00006652,0.00001399,-0.00000867,-0.00000904,-0. 00000253,0.00000523,0.00000234,-0.00000803,-0.00002278,-0.00001210,0.0 0172197,-0.00027692,0.00007472,0.00029371,-0.00126546,-0.00027482,-0.0 0022197,0.00002530,0.00013620,0.00003993,0.00000240,-0.00004258,-0.000 01458,0.00000820,-0.00002476,0.00000234,-0.00000188,-0.00000866,-0.000 00274,0.00000108,-0.00000245,0.00000636,0.00000053,0.00000103,-0.00000 347,-0.00000306,0.00000161,-0.00000858,0.00000638,-0.00001825,0.000041 69,0.00002066,0.00001671,-0.00001464,0.00000161,0.00001592,0.00013569, 0.00016017,-0.00011028,0.00003971,0.00003675,-0.00009069,-0.00021947,0 .00014677,-0.00009316,-0.00202774,0.00052179,0.00003235,-0.00025708,0. 00133314,0.00025569,0.00067767,0.00040946,-0.00010945,0.00420621,-0.00 177975,0.00015774,-0.01193775,-0.01833522,0.00209719,-0.09988746,-0.29 547149,0.02269166,0.10777285,0.31442356,0.00003894,-0.00003928,-0.0002 2363,-0.00002668,-0.00000044,0.00007051,-0.00002186,-0.00002310,-0.000 04932,-0.00002305,0.00012780,0.00008586,0.00042048,-0.00020375,-0.0006 1756,-0.00008995,0.00001850,0.00004710,-0.00000773,-0.00000215,-0.0000 8009,0.00000636,0.00000008,0.00000249,0.00003623,-0.00005598,0.0000048 2,-0.00055362,-0.00046024,-0.00002682,-0.00003654,0.00056151,-0.002942 96,-0.00052467,0.00017820,0.00039112,0.00003214,0.00005758,-0.00002551 ,0.00000061,-0.00003362,0.00000391,-0.00001842,-0.00001273,-0.00002702 ,-0.00000161,-0.00000085,0.00000558,0.00001008,0.00000504,-0.00000034, -0.00000130,0.00000039,0.00000053,-0.00001230,0.00001391,-0.00002617,0 .00002947,0.00001428,0.00001532,-0.00000017,-0.00004041,-0.00000109,-0 .00012002,0.00025986,-0.00039287,0.00023719,0.00010014,-0.00020068,0.0 0001959,-0.00027345,-0.00012353,0.00135601,0.00206114,0.00288052,0.001 18904,0.00019271,0.00620873,-0.00008044,-0.00010677,-0.00031789,0.0003 5457,0.00049245,0.00729202,0.00030604,0.00025528,0.00260419,0.00925148 ,0.02149719,-0.03872448,-0.01136813,-0.02442812,0.02844629,-0.00005982 ,-0.00000505,-0.00014247,0.00000169,0.00002192,0.00007185,0.00000424,- 0.00000412,-0.00004584,-0.00003330,-0.00006851,0.00008212,0.00001017,- 0.00002458,-0.00043270,0.00002376,0.00002258,0.00008094,0.00001204,0.0 0001379,-0.00001534,-0.00000239,0.00000759,0.00000769,-0.00000836,0.00 000216,-0.00000741,0.00009288,0.00023288,0.00039355,-0.00061189,-0.001 07901,0.00006205,-0.00007318,0.00005321,0.00012367,0.00003152,0.000019 77,0.00006827,-0.00004990,-0.00000618,-0.00007362,0.00002723,0.0000359 7,0.00001428,-0.00000639,0.00000003,-0.00001658,0.00000365,-0.00000551 ,0.00000224,-0.00000333,-0.00001961,-0.00000233,-0.00000058,0.00000170 ,0.00000140,0.00001206,0.00000176,0.00000009,-0.00000723,0.00001232,0. 00001201,0.00002602,-0.00000976,-0.00001948,-0.00001029,0.00003101,-0. 00006509,-0.00021793,0.00028177,-0.00003280,0.00004296,0.00375375,0.00 018769,0.00073808,0.00025803,-0.00011366,0.00119670,-0.00240479,0.0006 0288,-0.00803745,0.00095629,0.00070094,-0.33289082,-0.03399923,0.02434 058,-0.01483368,-0.00452132,0.00155674,0.00093867,0.00014965,-0.000363 34,0.35338029,0.00001647,0.00000145,0.00001785,0.00000075,-0.00000508, -0.00002308,-0.00000167,-0.00000064,0.00001478,0.00000695,0.00002814,- 0.00003833,-0.00000458,0.00000622,0.00019331,-0.00001172,-0.00000477,- 0.00004261,-0.00000623,-0.00000793,0.00000515,0.00000176,-0.00000256,- 0.00000470,0.00000845,-0.00000666,0.00000383,-0.00015894,-0.00004100,- 0.00017018,0.00117185,0.00090128,-0.00013755,0.00002113,0.00002730,-0. 00009865,-0.00001189,-0.00004062,-0.00001172,0.00001608,0.00001757,0.0 0001826,-0.00000677,-0.00001195,-0.00000070,0.00000197,0.00000261,0.00 000390,0.00000070,-0.00000023,-0.00000075,-0.00000086,0.00000487,0.000 00234,0.00000131,0.00000037,-0.00000018,-0.00000406,-0.00000584,-0.000 00393,-0.00000511,0.00000119,0.00000706,-0.00001739,-0.00000024,0.0000 4006,-0.00001180,-0.00001660,0.00003174,0.00028255,-0.00033777,0.00000 773,0.00270214,-0.00407157,0.00071794,0.00026223,-0.00129987,0.0000585 2,-0.00116787,-0.00532573,0.00092317,-0.03050965,0.00149103,0.00233204 ,-0.03398510,-0.06474936,0.00428919,0.02667227,0.00739189,-0.00230492, -0.00048043,0.00104208,-0.00033957,0.03645535,0.06388344,0.00005475,-0 .00002590,0.00001897,-0.00000088,0.00000179,-0.00002296,-0.00000060,-0 .00000159,0.00000189,-0.00002611,0.00004350,-0.00003008,0.00001524,-0. 00001041,0.00018645,-0.00001683,-0.00002006,-0.00002740,-0.00000841,-0 .00000709,0.00000960,0.00000255,-0.00000317,-0.00000160,0.00000646,-0. 00000028,0.00000330,-0.00000386,-0.00018237,-0.00019965,0.00003436,0.0 0026785,0.00031655,-0.00000599,0.00003453,-0.00005540,-0.00001702,0.00 000895,0.00000417,0.00001101,-0.00000901,-0.00000180,-0.00000670,0.000 00763,-0.00000160,-0.00000130,-0.00000019,0.00000021,0.00000552,-0.000 00029,-0.00000153,0.00000009,-0.00000608,0.00000013,-0.00000460,0.0000 1038,-0.00000399,0.00000952,-0.00000311,0.00000047,-0.00001005,-0.0000 1163,0.00000295,-0.00002303,0.00001332,-0.00000774,-0.00000461,-0.0000 1615,-0.00000268,-0.00003297,0.00004823,-0.00009009,0.00062241,0.00040 152,0.00743703,-0.00007562,-0.00002542,-0.00027495,0.00054415,0.001043 50,0.00682945,0.00291502,0.00003642,0.00239411,0.02409976,0.00424668,- 0.03832750,-0.00066772,-0.00002485,0.00257131,-0.00033168,-0.00023196, -0.00396685,-0.02672583,-0.00520768,0.02798448,-0.00000986,0.00000248, -0.00008359,-0.00000043,0.00001117,0.00003293,0.00000954,0.00001083,-0 .00002575,-0.00002724,-0.00004307,0.00002442,0.00000337,0.00000125,-0. 00010558,0.00000279,0.00000766,0.00002285,0.00000393,0.00000464,-0.000 00324,0.00000053,0.00000232,0.00000206,-0.00000040,0.00000126,-0.00000 099,0.00007640,0.00015050,0.00011497,-0.00000041,-0.00010577,-0.000101 33,0.00000505,0.00000295,0.00001712,-0.00000387,-0.00002822,0.00003019 ,-0.00002088,0.00001454,-0.00004880,0.00001769,0.00003389,0.00001988,- 0.00000182,-0.00000060,-0.00001003,0.00000142,-0.00000460,0.00000265,0 .00000097,-0.00001580,-0.00000245,0.00000021,0.00000081,-0.00000487,0. 00002453,-0.00000285,0.00000099,-0.00001419,0.00001663,0.00002151,0.00 000427,0.00001257,-0.00002712,0.00000011,0.00001426,-0.00001253,0.0000 7606,-0.00002278,-0.00001887,-0.00060870,-0.00095499,0.00006822,-0.005 09619,-0.00241094,0.00116029,-0.01380875,0.02737102,-0.00073038,-0.161 85607,0.13429101,0.00030241,0.01157590,-0.01139631,0.00008157,-0.00029 817,-0.00263089,0.00072617,0.00043864,-0.00063927,0.00004135,0.0008256 8,0.00044792,-0.00037425,0.16846321,0.00003035,-0.00000199,0.00013566, 0.00000350,-0.00001093,-0.00005679,-0.00000164,0.00000571,0.00003398,0 .00001639,0.00002646,-0.00005899,-0.00001928,0.00003679,0.00030702,-0. 00000692,-0.00002525,-0.00004831,-0.00000277,-0.00000449,0.00002482,-0 .00000038,-0.00000393,-0.00000309,-0.00000128,0.00000952,0.00000419,0. 00013039,-0.00011692,-0.00024632,-0.00005574,0.00014680,-0.00007755,-0 .00001521,-0.00001235,-0.00000060,-0.00001516,-0.00000323,-0.00004675, 0.00003197,0.00000907,0.00004458,-0.00002029,-0.00003078,-0.00001673,0 .00000317,0.00000038,0.00001098,0.00000049,0.00000469,-0.00000142,0.00 000045,0.00001471,0.00000273,-0.00000150,-0.00000151,-0.00000766,0.000 00643,0.00000408,0.00000433,0.00000111,-0.00001029,-0.00000606,0.00000 117,0.00002642,-0.00003475,0.00001884,-0.00000747,0.00000708,0.0000634 7,-0.00003320,-0.00000889,-0.00102102,-0.00003192,0.00007608,-0.001208 67,0.00117862,0.00053461,-0.00416497,0.00699047,-0.00000089,0.13431399 ,-0.23828795,0.00389333,0.02015352,-0.01823148,-0.00007226,-0.00382439 ,-0.00373425,0.00103130,0.00101717,-0.00097031,0.00003075,-0.00028264, 0.00102391,-0.00030172,-0.14518779,0.25100185,0.00002385,-0.00002769,0 .00001123,-0.00000389,-0.00000418,-0.00000989,-0.00000048,0.00000340,0 .00001128,-0.00000771,0.00001160,-0.00000790,-0.00001363,0.00000301,0. 00006710,-0.00000508,-0.00000037,-0.00000825,0.00000051,-0.00000186,-0 .00000178,0.00000155,-0.00000050,-0.00000033,0.00000168,0.00000188,0.0 0000056,-0.00006026,-0.00015817,-0.00003192,-0.00021497,0.00011671,-0. 00100839,-0.00001148,0.00012363,0.00002863,-0.00001253,0.00002885,0.00 003857,-0.00000450,-0.00003641,-0.00001247,-0.00000365,0.00002364,0.00 000531,-0.00000073,-0.00000256,-0.00000137,0.00000267,-0.00000176,-0.0 0000135,0.00000267,-0.00001216,-0.00000330,-0.00000022,0.00000913,0.00 000395,-0.00000915,0.00000658,-0.00000953,0.00001710,-0.00001382,0.000 00070,-0.00000380,0.00001523,-0.00002593,0.00001230,0.00002043,-0.0000 4433,0.00009200,0.00004873,-0.00001140,0.00010896,-0.00012045,-0.00058 640,0.00113397,0.00061756,0.00716633,0.00166346,-0.00244855,0.00239288 ,0.00022357,0.00402979,-0.03601641,-0.00215861,0.00210080,0.00237523,0 .00070266,0.00103270,0.00697480,-0.00007605,0.00012163,0.00021094,-0.0 0032390,-0.00035145,-0.00375775,-0.00082234,-0.00470966,0.02581806,0.0 0000237,-0.00000478,0.00000613,-0.00000437,-0.00000210,0.00000938,-0.0 0000280,-0.00000706,0.00000031,0.00000153,0.00000596,0.00002374,-0.000 00733,0.00001176,-0.00015066,0.00000789,0.00001062,0.00003684,0.000007 88,0.00000213,-0.00001008,-0.00000053,0.00000052,0.00000213,-0.0000054 0,0.00000028,-0.00000183,-0.00005952,0.00037675,0.00016003,0.00067309, 0.00046919,-0.00003959,-0.00007239,-0.00000167,0.00003130,0.00001261,0 .00005131,-0.00001554,-0.00000605,-0.00002856,0.00000461,0.00000211,0. 00000189,-0.00000672,-0.00000139,-0.00000379,0.00000181,-0.00000428,0. 00000304,-0.00000061,0.00000181,0.00000026,-0.00000238,-0.00000267,0.0 0000277,0.00000291,-0.00001067,0.00000615,0.00000289,0.00001255,-0.000 01416,-0.00000514,0.00000600,-0.00000013,-0.00000399,-0.00000523,0.000 00940,-0.00002071,-0.00000013,-0.00001561,0.00001782,-0.00210626,0.003 19536,0.00046194,0.01157833,0.01901105,-0.00225804,-0.10327944,-0.0998 2129,0.01302043,-0.00697536,-0.03080158,0.00302659,-0.00579732,0.00090 715,0.00097702,-0.00097502,0.00071976,0.00002858,0.00015260,-0.0000952 5,-0.00010748,-0.00049636,-0.00163522,0.00016222,0.00106789,0.00038004 ,-0.00042170,0.10533174,-0.00000172,-0.00001422,0.00017733,0.00001241, -0.00000893,-0.00009426,-0.00000905,-0.00000584,0.00005795,0.00004899, 0.00004637,-0.00013104,-0.00002417,0.00001646,0.00057814,-0.00001097,- 0.00003670,-0.00012154,-0.00001375,-0.00000915,0.00004387,-0.00000060, -0.00000340,-0.00000715,0.00000490,0.00001146,0.00000709,0.00008971,-0 .00066313,-0.00053627,-0.00110021,0.00006221,0.00024651,0.00011850,-0. 00009690,-0.00011567,-0.00003385,-0.00009252,-0.00003616,0.00006255,0. 00006849,0.00007648,-0.00003749,-0.00007423,-0.00002915,0.00000450,0.0 0001141,0.00001417,0.00001034,0.00000286,-0.00000271,-0.00000843,0.000 03153,0.00001360,0.00000329,-0.00000918,-0.00001299,0.00001907,-0.0000 0659,-0.00000642,-0.00001953,-0.00000159,-0.00000819,-0.00000640,0.000 01527,0.00000600,0.00003035,-0.00003592,0.00008117,0.00004213,-0.00002 264,-0.00002399,0.00449312,-0.00192121,0.00033714,-0.01237567,-0.01884 853,0.00263105,-0.09983448,-0.29342594,0.02700523,0.00063848,0.0005822 8,0.00010055,-0.00039169,0.00165715,0.00044719,0.00070970,0.00043383,- 0.00012677,-0.00009712,-0.00004526,-0.00007992,0.00011729,-0.00006151, 0.00001474,-0.00035499,0.00079175,-0.00032366,0.10775540,0.31068399,0. 00000659,-0.00003461,-0.00000690,-0.00000161,0.00000344,-0.00000886,-0 .00001371,-0.00000234,0.00001172,0.00000980,0.00000243,-0.00001512,-0. 00001464,-0.00000862,-0.00002406,0.00001185,0.00000166,-0.00000237,0.0 0000111,0.00000303,0.00000349,0.00000069,0.00000167,-0.00000007,-0.000 00081,0.00000306,0.00000056,-0.00010284,0.00030241,0.00004262,-0.00000 632,-0.00003631,0.00025614,0.00006847,-0.00004343,0.00008456,-0.000036 48,0.00009606,0.00002590,0.00000558,-0.00005878,-0.00002224,-0.0000030 9,0.00004760,0.00001945,0.00000119,-0.00000907,-0.00000025,-0.00000125 ,0.00000005,-0.00000106,0.00001127,-0.00002130,-0.00001067,-0.00000504 ,0.00001550,0.00000319,0.00000453,-0.00000563,0.00000187,0.00002840,-0 .00002685,0.00000621,0.00002921,-0.00000906,-0.00001612,0.00002621,-0. 00001513,0.00000379,0.00001604,0.00000906,-0.00001574,0.00039024,0.000 16397,0.00710089,-0.00001686,-0.00003627,0.00218599,0.01322423,0.02712 387,-0.03874424,0.00057276,0.00260934,0.00233651,0.00106004,0.00040125 ,0.00695899,0.00007595,-0.00019467,-0.00039507,-0.00008500,-0.00004912 ,-0.00123870,0.00005328,0.00017227,0.00027703,-0.00037349,-0.00038013, -0.00384216,-0.01454081,-0.02970179,0.02882535,-0.00004878,-0.00000692 ,-0.00002966,0.00001734,0.00003158,-0.00000304,0.00004637,0.00006743,- 0.00000448,-0.00003553,-0.00020258,-0.00015704,-0.00005307,0.00005509, 0.00044965,0.00000555,-0.00001022,-0.00010921,-0.00000322,0.00000113,0 .00006151,0.00000024,0.00000456,-0.00000096,0.00000311,0.00002627,0.00 001036,0.00037204,-0.00014178,-0.00056809,-0.00026389,0.00193774,-0.00 007514,0.00014430,-0.00019854,-0.00004843,-0.00007358,-0.00022212,-0.0 0012696,0.00005636,0.00018213,-0.00001719,0.00002360,0.00001243,0.0000 2375,-0.00000379,0.00000705,-0.00001145,0.00001127,-0.00000794,0.00000 420,-0.00000774,-0.00000652,0.00000966,-0.00000454,0.00000546,-0.00005 298,0.00020173,-0.00005475,-0.00005073,-0.00017949,0.00009858,0.000023 05,0.00003006,0.00010750,-0.00008757,0.00004381,0.00000168,0.00008019, 0.00095325,-0.00071508,-0.00009852,-0.00970820,-0.00039884,0.00113096, -0.32541626,-0.03273673,0.02841930,-0.01533616,-0.00488090,0.00158755, 0.00020163,0.00394462,0.00030782,0.00068570,0.00014130,-0.00008743,0.0 0106028,-0.00256496,0.00071210,-0.00061706,0.00019811,0.00003330,-0.00 010106,-0.00003316,-0.00009909,-0.00086917,-0.00029787,0.00018033,0.00 095158,0.00018829,-0.00042010,0.34793700,-0.00002160,0.00000727,-0.000 14934,-0.00000323,0.00003235,0.00007141,0.00002831,0.00003853,-0.00005 356,0.00001448,-0.00013459,0.00004949,-0.00006736,0.00003475,-0.000192 42,0.00000168,0.00000865,0.00003702,0.00000705,0.00000864,0.00000983,0 .00000149,0.00000482,0.00000568,-0.00000433,0.00001025,-0.00000176,0.0 0065739,0.00043512,0.00021095,-0.00254659,0.00083210,0.00010255,0.0000 7404,-0.00012453,0.00000230,-0.00016489,-0.00006328,0.00012026,0.00002 198,0.00001635,-0.00009947,0.00004094,0.00008899,0.00004390,-0.0000058 4,-0.00001003,-0.00002101,-0.00000370,-0.00000400,0.00000786,0.0000093 8,-0.00003534,-0.00001144,-0.00000633,0.00000991,-0.00003708,0.0001555 7,-0.00000591,0.00004654,-0.00000678,0.00001441,0.00003112,0.00003530, 0.00007165,-0.00012997,0.00001104,-0.00000574,0.00000385,0.00089045,-0 .00026831,-0.00025247,-0.02917817,0.00091038,0.00272705,-0.03313462,-0 .06483767,0.00482325,0.02675837,0.00766970,-0.00257345,0.00253415,-0.0 0401751,0.00062349,0.00025930,-0.00120243,0.00001215,-0.00112544,-0.00 542753,0.00090011,-0.00161085,-0.00003387,0.00022605,-0.00002294,0.000 19413,-0.00010265,0.00140621,0.00024244,-0.00013362,-0.00049642,0.0009 8123,-0.00032875,0.03555705,0.06456424,-0.00001306,-0.00003189,-0.0000 7324,0.00002706,0.00004625,0.00000759,0.00003720,0.00006428,-0.0000353 6,-0.00016054,-0.00005584,-0.00006349,0.00001578,0.00003704,0.00064061 ,-0.00001963,-0.00002783,-0.00014613,-0.00001122,-0.00000978,0.0000698 3,0.00000276,0.00000439,-0.00000323,0.00001710,0.00002568,0.00000624,- 0.00002425,-0.00076124,-0.00034608,-0.00075977,0.00008962,-0.00370796, -0.00013830,0.00067899,0.00029767,0.00004694,0.00042433,0.00000326,0.0 0000073,-0.00033722,0.00009041,-0.00005219,-0.00000475,-0.00004546,0.0 0000188,-0.00001804,0.00002249,-0.00001582,0.00001558,-0.00001165,0.00 001632,0.00000291,-0.00001860,0.00000441,0.00002409,0.00007206,-0.0002 2708,0.00012589,-0.00003408,0.00026392,-0.00011376,-0.00029814,-0.0000 2533,-0.00006248,-0.00004033,-0.00005308,0.00003033,-0.00020681,0.0004 0074,0.00027985,0.00000494,0.00325756,-0.00018680,0.00229499,0.0281535 5,0.00456952,-0.03827423,-0.00030401,0.00024340,0.00237583,0.00052993, 0.00041628,0.00706547,-0.00010280,-0.00011482,-0.00029472,0.00018162,0 .00111837,0.00614860,0.00022239,0.00001504,0.00051847,-0.00007967,-0.0 0009460,-0.00124251,0.00003084,0.00004187,0.00028046,-0.00038461,-0.00 036052,-0.00380163,-0.03087923,-0.00595937,0.02876815,0.00089090,-0.00 004948,0.00013211,0.00632374,-0.00141825,0.00048874,0.00151876,0.00062 002,0.00007885,-0.06318839,-0.08737550,-0.03102837,0.00014624,-0.00887 396,-0.00527768,0.00379916,-0.00281950,0.00191030,-0.00028332,0.000196 01,0.00060063,-0.00079664,0.00029562,-0.00008827,-0.00002991,-0.000493 50,-0.00030234,-0.00213164,0.00172833,-0.00042952,-0.00036081,-0.00032 611,-0.00013915,-0.00016595,0.00009787,0.00015597,0.00011277,-0.000077 65,-0.00002256,-0.00005456,0.00005083,-0.00002739,0.00003249,-0.000001 94,0.00000069,-0.00000289,0.00000018,-0.00000539,-0.00000825,-0.000003 66,0.00000183,-0.00000622,0.00000267,0.00000247,0.00000216,-0.00001304 ,0.00000533,-0.00003137,-0.00000028,0.00000518,-0.00002703,0.00005737, 0.00003532,-0.00000034,-0.00001105,0.00004602,-0.00001321,0.00004821,- 0.00008427,0.00018623,0.00014663,-0.00148813,0.00007863,-0.00014602,0. 00079136,0.00054466,0.00035261,-0.00016792,-0.00033447,0.00025676,-0.0 0012661,0.00013595,0.00014998,0.00000482,-0.00002857,-0.00017247,0.000 02744,-0.00048539,0.00001008,-0.00014639,0.00003822,-0.00000046,0.0000 1484,0.00001691,-0.00000004,0.00000266,0.00000871,-0.00001512,0.000003 86,0.00000162,-0.00002870,0.00002224,-0.00006708,-0.00009061,0.0000267 2,0.05782366,-0.00020712,0.00004612,0.00056003,-0.00153180,0.00253240, -0.00025595,-0.00031577,0.00067804,-0.00007786,-0.08936357,-0.27772906 ,-0.09324917,-0.00652664,-0.01540047,-0.01195170,-0.00253992,-0.001171 24,0.00359706,0.00018161,0.00020544,0.00083855,0.00029543,-0.00014183, -0.00004934,-0.00039169,-0.00074050,-0.00062034,0.00143866,0.00067586, -0.00051865,-0.00104649,-0.00040771,-0.00005512,0.00064178,0.00012645, 0.00002187,-0.00001403,0.00003441,0.00011727,-0.00002534,-0.00001861,- 0.00006075,0.00002041,0.00003264,0.00002103,-0.00000306,-0.00000110,-0 .00001439,-0.00000047,-0.00000402,0.00000265,0.00000053,-0.00001608,-0 .00000544,0.00000077,-0.00000181,0.00000844,0.00002227,0.00000656,0.00 000934,0.00000734,-0.00001092,-0.00002207,-0.00005387,0.00008430,-0.00 025454,-0.00002635,-0.00000173,-0.00000015,0.00115578,0.00042058,0.000 44523,0.00047168,0.00040827,-0.00124119,0.00025904,-0.00029564,-0.0004 4660,-0.00009970,0.00001703,0.00006164,0.00022219,-0.00000238,-0.00001 389,0.00001372,-0.00022806,0.00003603,-0.00045988,-0.00005274,0.000076 28,-0.00002281,0.00000773,-0.00001385,0.00002197,-0.00002424,-0.000014 05,-0.00000202,-0.00000301,0.00000438,0.00000300,-0.00003069,-0.000024 45,-0.00010618,-0.00000209,-0.00015557,0.09637447,0.29067662,-0.000492 33,-0.00135449,0.00091422,0.00066380,0.00049845,-0.00553170,-0.0107860 0,-0.02883961,-0.00837519,-0.03219008,-0.09429074,-0.09841926,0.005930 56,0.01681922,0.01297250,0.00151085,0.00263692,-0.00247953,0.00034083, 0.00065099,-0.00093429,-0.00008923,-0.00004640,0.00007075,0.00038612,0 .00099681,0.00047173,-0.00082300,-0.00184790,0.00068013,0.00018320,0.0 0132765,-0.00205768,0.00001159,0.00009673,-0.00012670,-0.00003575,-0.0 0003668,-0.00000207,0.00007138,0.00000773,0.00007279,-0.00003622,-0.00 002832,-0.00001437,0.00000453,0.00000174,0.00001482,0.00000531,0.00000 501,-0.00000365,0.00000380,0.00001252,0.00000384,-0.00000234,0.0000058 7,-0.00000720,-0.00000173,0.00000145,-0.00000460,0.00000294,-0.0000204 7,-0.00000334,-0.00004403,0.00002837,0.00003812,0.00001910,-0.00001830 ,0.00003438,-0.00049150,0.00026534,-0.00180235,0.00071140,-0.00037155, -0.00127889,0.00015182,-0.00027789,-0.00054457,0.00001884,-0.00009363, 0.00005837,-0.00008803,-0.00001256,-0.00000626,-0.00006341,0.00002252, -0.00001644,-0.00005909,0.00013813,0.00006226,-0.00002231,-0.00001371, -0.00000136,-0.00002607,0.00000845,-0.00000399,-0.00002802,0.00001629, 0.00000821,-0.00000308,0.00005031,0.00000439,-0.00011534,-0.00014662,- 0.00006478,0.03546620,0.10361503,0.10614702,-0.00271380,0.00018304,0.0 0084475,0.00040481,-0.00736584,0.00680472,-0.07114386,-0.07779039,0.05 583579,0.00329864,0.00077962,-0.00106318,0.00661537,-0.00229951,-0.000 25492,-0.00036440,0.00035506,-0.00020495,0.00443133,-0.00313502,-0.001 28515,0.00039514,-0.00052582,0.00036999,-0.00070800,0.00028855,0.00000 455,-0.00011658,0.00027240,0.00006811,-0.00003074,-0.00011692,-0.00007 120,0.00001094,0.00000667,0.00001185,0.00001344,-0.00000409,-0.0000032 4,-0.00000359,0.00000525,0.00000208,0.00000285,-0.00000343,-0.00000240 ,0.00000006,-0.00000030,0.00000070,-0.00000162,-0.00000041,0.00000002, -0.00000116,0.00000214,0.00000053,-0.00000032,-0.00000080,0.00000067,- 0.00000364,-0.00000243,0.00000134,-0.00000334,0.00000366,0.00000300,0. 00000022,0.00000081,0.00000075,-0.00000070,0.00000371,-0.00000391,0.00 002231,-0.00001110,-0.00005472,-0.00002779,0.00000604,0.00005845,-0.00 000153,0.00000751,0.00002095,0.00001671,-0.00001261,-0.00000810,-0.000 02829,0.00000206,-0.00000966,-0.00000864,0.00002089,-0.00001452,0.0000 2133,-0.00001373,-0.00000368,0.00000577,-0.00000309,0.00000641,-0.0000 0562,0.00000060,0.00000640,-0.00000373,0.00000512,0.00000739,0.0000035 8,0.00000448,0.00000565,-0.00000585,-0.00000326,-0.00000535,-0.0034314 4,0.00160020,-0.00016390,0.06420878,-0.00108955,-0.00287207,0.00326078 ,-0.00827832,-0.01513193,0.01717586,-0.07741194,-0.21087241,0.12236042 ,0.00189932,0.00695129,-0.00412926,-0.00226867,0.00189238,-0.00192157, 0.00031562,0.00012361,-0.00078127,-0.00326282,-0.00274085,-0.00383811, -0.00063429,-0.00073235,0.00099769,0.00029925,-0.00009653,0.00011275,0 .00022117,0.00026993,-0.00014504,-0.00000812,-0.00003016,-0.00001366,- 0.00001166,0.00001163,-0.00000512,-0.00001331,-0.00000626,-0.00001065, 0.00001308,0.00000261,0.00001547,-0.00000959,-0.00000689,-0.00000352,0 .00000092,0.00000007,0.00000391,0.00000141,0.00000180,-0.00000111,0.00 000120,0.00000284,0.00000072,-0.00000027,0.00000025,-0.00000224,0.0000 0108,0.00000146,-0.00000070,0.00000307,-0.00000131,0.00000084,0.000000 36,-0.00000346,0.00000614,-0.00000248,-0.00000146,-0.00000066,-0.00001 885,0.00001687,0.00001221,0.00002283,0.00001263,-0.00001181,-0.0000085 8,0.00000696,0.00001217,0.00000009,-0.00000225,0.00000878,0.00000625,- 0.00000234,0.00000177,0.00000463,-0.00000281,0.00000274,-0.00000505,0. 00000439,0.00000241,0.00000254,-0.00000277,-0.00000515,-0.00000344,-0. 00000066,0.00000044,-0.00000163,0.00000246,-0.00000190,-0.00000003,-0. 00000161,-0.00000506,-0.00000844,-0.00000237,-0.00000935,0.00178034,0. 00026603,0.00029299,0.08619670,0.21987527,-0.00115878,-0.00118343,0.00 065140,-0.00374088,-0.00907922,0.01210643,0.05586921,0.12375975,-0.158 74137,0.01038341,0.02368381,-0.01436082,-0.00047694,-0.00274595,-0.004 29665,-0.00026489,-0.00062567,-0.00053600,-0.00072300,-0.00274170,-0.0 0089425,-0.00030201,-0.00063010,0.00059259,-0.00000386,0.00009808,0.00 003380,0.00057518,0.00121548,-0.00141083,0.00023081,0.00053134,0.00042 451,-0.00003989,-0.00010441,-0.00003108,0.00002201,0.00005406,-0.00000 483,-0.00002323,-0.00003172,-0.00002057,0.00001283,0.00001717,0.000000 39,-0.00000243,-0.00000255,-0.00000497,-0.00000313,-0.00000143,0.00000 089,0.00000011,-0.00000628,-0.00000239,-0.00000139,0.00000398,0.000005 44,-0.00000978,-0.00000383,-0.00000152,-0.00000128,-0.00001433,-0.0000 1121,-0.00000346,0.00000647,0.00001089,0.00002028,-0.00000854,0.000022 59,-0.00004917,-0.00005848,-0.00000505,-0.00007899,0.00002986,-0.00001 276,0.00005923,-0.00000991,0.00001616,0.00000532,-0.00002767,0.0000266 9,0.00001027,-0.00002804,0.00000712,-0.00001145,0.00000823,-0.00000080 ,0.00002720,-0.00000986,0.00000608,-0.00003145,-0.00000208,0.00000930, 0.00000263,-0.00000349,-0.00000274,0.00000017,-0.00000462,-0.00000422, 0.00000343,-0.00001974,-0.00001069,-0.00002364,0.00000729,-0.00002865, -0.00032748,-0.00001013,0.00116618,-0.06066953,-0.13213327,0.16723258, -0.20220480,0.03985183,-0.07212457,-0.01114250,0.00641926,-0.01853520, 0.00077076,0.00159571,0.00019818,0.00107572,0.00005188,-0.00116440,-0. 00026837,0.00049054,0.00219432,0.00076572,-0.00091840,-0.00183972,-0.0 0159646,-0.00215248,0.00034816,-0.00073963,0.00062466,0.00006441,0.000 09116,-0.00000527,-0.00028062,-0.00008756,-0.00065067,-0.00272440,0.00 019154,0.00102052,0.00072818,-0.00004250,-0.00016918,-0.00004801,0.000 02111,0.00010041,0.00006306,-0.00006382,-0.00007398,-0.00011140,0.0000 4154,0.00006941,0.00003312,-0.00000862,-0.00000066,-0.00002791,0.00000 102,-0.00000567,0.00000540,0.00000209,-0.00003385,-0.00000903,0.000002 09,0.00000493,0.00001143,0.00001028,0.00000907,-0.00000200,0.00000008, -0.00003049,-0.00003402,0.00001680,0.00001815,-0.00002767,0.00003387,- 0.00003299,0.00005735,-0.00002344,-0.00009966,-0.00002491,-0.00012310, -0.00001621,-0.00009821,0.00010676,-0.00003926,-0.00005635,0.00000521, 0.00001008,0.00001059,0.00002846,-0.00003875,0.00002329,-0.00005454,0. 00000123,0.00002271,0.00001978,-0.00006231,0.00001512,-0.00008549,0.00 002981,0.00001362,0.00005111,-0.00001119,-0.00003288,0.00001762,-0.000 03599,-0.00001567,-0.00000205,-0.00002794,-0.00000297,0.00002696,0.000 03490,0.00001562,-0.00003848,-0.00009297,-0.00017149,-0.00080702,0.000 37768,0.00029870,0.31278208,0.03915096,-0.08491647,0.02161256,0.004306 78,0.01158817,0.00222122,0.00043327,-0.00169946,0.00088642,-0.00019087 ,0.00051548,0.00121871,0.00046791,0.00084148,-0.00042682,0.00015168,0. 00010721,-0.00076323,-0.00149284,-0.00048043,-0.00045819,0.00022097,0. 00019735,-0.00034584,0.00009038,-0.00008504,-0.00004627,0.00000714,0.0 0008197,0.00035373,-0.00002009,-0.00017789,-0.00011069,0.00000176,0.00 002450,0.00001621,0.00000269,-0.00002361,-0.00000279,0.00000218,0.0000 2467,0.00001020,-0.00000303,-0.00001400,-0.00000576,0.00000096,0.00000 046,0.00000169,0.00000011,-0.00000034,-0.00000026,-0.00000230,0.000007 27,0.00000214,0.00000223,-0.00000591,-0.00000201,-0.00000058,-0.000002 09,0.00000018,-0.00000273,0.00001204,0.00000876,-0.00000121,-0.0000053 4,0.00000646,-0.00000940,0.00001004,-0.00001367,-0.00000836,0.00000599 ,-0.00000554,0.00002269,-0.00000566,0.00001394,-0.00002152,0.00000742, 0.00000641,0.00000142,-0.00000289,-0.00000815,-0.00001230,0.00001309,- 0.00001250,0.00000366,0.00000136,-0.00001117,-0.00000047,0.00000845,-0 .00000658,0.00001602,-0.00000568,0.00000256,-0.00001076,0.00000157,0.0 0001269,-0.00000520,0.00000953,0.00000977,0.00000201,0.00001004,0.0000 0749,-0.00000469,-0.00000960,0.00000204,-0.00010112,0.00004183,0.00016 118,0.00040238,0.00017440,0.00013314,-0.07738670,0.10039908,-0.0753728 2,0.02282896,-0.11873038,-0.03783773,0.00905544,-0.02390528,0.00040462 ,0.00468383,0.00045983,0.00208877,0.00012557,-0.00251658,-0.00045364,- 0.00016263,0.00394180,0.00087828,-0.00186052,-0.00178940,-0.00213003,- 0.00310286,0.00161927,-0.00064164,0.00074808,-0.00007208,0.00017667,0. 00001680,-0.00026264,-0.00028003,-0.00104352,-0.00491781,0.00054081,0. 00179021,0.00127738,-0.00007213,-0.00029780,-0.00006547,0.00009024,0.0 0015923,0.00011576,-0.00015073,-0.00010559,-0.00021356,0.00010294,0.00 012031,0.00005507,-0.00001510,-0.00000287,-0.00005424,-0.00000852,-0.0 0001561,0.00001317,-0.00000334,-0.00005403,-0.00001525,0.00000502,0.00 000260,0.00002503,-0.00000093,0.00000487,-0.00000040,-0.00001261,-0.00 002860,-0.00004563,0.00001596,0.00002420,-0.00002966,0.00005194,-0.000 03494,0.00007750,-0.00010020,-0.00018390,-0.00002557,-0.00019402,-0.00 008676,-0.00015328,0.00020630,-0.00005308,-0.00009442,0.00001070,0.000 02008,0.00000942,0.00002132,-0.00004347,0.00001733,-0.00009364,0.00000 152,0.00000264,0.00001875,-0.00007968,-0.00002233,-0.00012837,0.000024 92,0.00006683,0.00005387,-0.00000787,-0.00001477,0.00002824,-0.0000482 9,-0.00000817,-0.00000261,-0.00005733,0.00000151,0.00001410,0.00005106 ,0.00002340,0.00014350,-0.00019664,-0.00026754,-0.00111722,-0.00009504 ,-0.00001525,0.09799145,-0.03238847,0.11024582,-0.07722593,0.02014189, 0.01130096,0.01030416,0.00147490,-0.00095039,0.00074806,-0.00036823,0. 00168417,-0.00002216,0.00085767,-0.00061362,-0.00019498,-0.00033858,0. 00030964,0.00010595,0.00026982,-0.00008506,-0.00041417,-0.00037229,0.0 0014163,-0.00010788,0.00070594,0.00027453,-0.00003288,0.00000846,-0.00 000732,0.00006705,-0.00000914,-0.00029834,0.00001157,0.00011389,0.0000 7375,-0.00000272,-0.00000813,-0.00000659,-0.00001175,0.00000828,0.0000 0117,0.00000727,-0.00001030,-0.00000004,-0.00000556,0.00000397,0.00000 256,-0.00000046,0.00000039,0.00000018,0.00000256,0.00000142,-0.0000007 0,0.00000208,-0.00000316,-0.00000066,-0.00000024,0.00000183,-0.0000006 4,0.00000477,0.00000358,-0.00000112,0.00000332,-0.00000792,-0.00000543 ,0.00000421,0.00000047,-0.00000540,0.00000303,-0.00000931,0.00000993,- 0.00000395,-0.00000213,0.00001125,-0.00001493,0.00000795,-0.00000424,0 .00000176,-0.00000442,0.00000326,0.00000284,-0.00000445,0.00000471,0.0 0000445,-0.00000853,0.00000582,-0.00000395,0.00000415,0.00000724,0.000 00860,-0.00001204,0.00001167,-0.00001122,0.00000661,-0.00000697,0.0000 0913,-0.00000305,-0.00000940,0.00000121,-0.00000459,-0.00000484,-0.000 00021,-0.00000038,-0.00000264,0.00000512,0.00000303,-0.00000148,-0.000 13766,0.00004026,0.00008726,0.00015518,0.00016884,0.00019951,-0.021638 65,0.05493604,0.00280502,0.08248658,0.02259166,-0.23170908,-0.06984376 ,0.00292603,-0.02351060,-0.01400185,0.00189993,0.00200387,-0.00380705, -0.00059873,-0.00011456,-0.00052332,0.00006866,-0.00001983,0.00212064, -0.00040352,0.00077811,-0.00173119,-0.00301330,-0.00350694,0.00340252, 0.00189436,0.00210755,-0.00079275,0.00004521,-0.00001595,-0.00026637,0 .00002576,-0.00018893,-0.00235052,0.00031614,0.00069845,0.00060258,0.0 0000137,-0.00013066,-0.00000280,0.00006013,0.00005050,0.00008307,-0.00 009773,-0.00000706,-0.00012498,0.00006063,0.00004764,0.00002430,-0.000 00817,-0.00000059,-0.00003435,-0.00000379,-0.00001166,0.00000830,-0.00 000793,-0.00001921,-0.00000500,0.00001042,-0.00001529,0.00001136,0.000 00300,-0.00000085,0.00000059,-0.00001437,0.00001121,-0.00001035,0.0000 0734,0.00000868,-0.00002593,0.00000722,0.00000011,0.00001839,-0.000018 10,-0.00008721,0.00001957,-0.00008653,-0.00006283,-0.00008770,0.000087 83,-0.00002315,-0.00007270,-0.00000036,0.00002347,-0.00001695,0.000001 03,0.00000227,-0.00001142,-0.00004742,-0.00000474,-0.00001602,-0.00001 207,-0.00004510,-0.00002642,-0.00004714,0.00000823,0.00004386,0.000019 95,-0.00000342,0.00001244,0.00001064,-0.00001449,0.00001328,0.00000112 ,-0.00001537,0.00001710,0.00001581,0.00002014,0.00003527,-0.00014719,- 0.00001330,-0.00044762,0.00046021,0.00058839,0.00064498,0.04149408,-0. 04022387,0.00258674,-0.04130525,0.35654175,0.01002131,-0.06421638,-0.1 1109642,0.00311633,-0.04354496,-0.01297238,0.00358626,0.00309591,-0.00 528154,-0.00147858,-0.00088245,-0.00175398,-0.00029172,-0.00066847,0.0 0249670,-0.00071036,-0.00094417,-0.00025094,0.00009734,-0.00109065,-0. 00052716,0.00045160,-0.00088282,-0.00193383,0.00008358,0.00007823,-0.0 0009929,-0.00012957,-0.00069354,-0.00304104,0.00041437,0.00112219,0.00 081759,-0.00001018,-0.00020714,-0.00004078,0.00007669,0.00011158,0.000 10149,-0.00012613,-0.00006476,-0.00017144,0.00008580,0.00008885,0.0000 4267,-0.00001153,-0.00000184,-0.00004432,-0.00000780,-0.00001388,0.000 01115,-0.00000520,-0.00003906,-0.00001106,0.00000592,-0.00000280,0.000 02000,-0.00000199,0.00000059,0.00000109,-0.00001248,-0.00001048,-0.000 02787,0.00000702,0.00001856,-0.00003575,0.00002974,-0.00001519,0.00004 683,-0.00001500,-0.00011751,0.00003932,-0.00014557,-0.00005631,-0.0001 2642,0.00014402,-0.00003976,-0.00008867,0.00000243,0.00003197,-0.00000 258,0.00001419,-0.00001797,0.00000377,-0.00006708,-0.00000634,-0.00000 642,0.00000025,-0.00006106,-0.00002561,-0.00008141,0.00001433,0.000055 94,0.00003518,-0.00000398,-0.00000009,0.00002126,-0.00003211,0.0000017 2,-0.00000205,-0.00003995,0.00000634,0.00001738,0.00003928,0.00003114, -0.00028970,-0.00001213,-0.00067026,0.00026098,-0.00037810,0.00026688, -0.00364896,0.01242148,0.01670301,-0.01161047,0.07861451,0.10067139,-0 .15587776,-0.06075436,0.07292707,-0.00347581,-0.01165578,0.01028512,-0 .00037641,-0.00314539,-0.00170731,0.00057065,0.00038497,0.00100544,0.0 0009215,0.00033437,-0.00109150,-0.00030559,-0.00072492,-0.00011812,0.0 0109762,0.00183160,0.00290037,0.00007033,0.00027648,-0.00032240,-0.000 06435,0.00008138,0.00030409,0.00015451,0.00042693,0.00105214,-0.000247 48,-0.00043433,-0.00026130,0.00001463,0.00007430,0.00001785,-0.0000514 5,-0.00004238,-0.00001923,0.00005251,0.00002853,0.00005294,-0.00004041 ,-0.00003143,-0.00001071,0.00000324,0.00000248,0.00001274,0.00000947,0 .00000604,-0.00000464,0.00000322,0.00001167,0.00000416,0.00000166,-0.0 0000405,-0.00001016,0.00001552,0.00000654,-0.00000185,0.00000822,0.000 00160,0.00000599,0.00000841,-0.00000446,-0.00000457,-0.00001622,-0.000 00220,-0.00001089,0.00005413,0.00005452,-0.00001175,0.00005483,0.00004 032,0.00003196,-0.00007128,0.00000806,0.00001443,-0.00000045,-0.000004 97,-0.00000569,0.00000356,0.00000538,0.00000243,0.00001980,0.00000226, 0.00001290,-0.00000223,-0.00000181,0.00002253,0.00002339,0.00000645,-0 .00003343,0.00000481,-0.00000375,-0.00001269,-0.00000585,0.00000563,-0 .00000332,-0.00000039,0.00002367,0.00000236,0.00001719,-0.00000915,0.0 0000435,-0.00003718,0.00005858,0.00016342,-0.00019478,0.00172063,0.000 22638,-0.07713474,-0.02094905,0.01296681,0.00589039,-0.02619693,0.0001 7415,0.22973213,-0.06359222,-0.12239267,0.05271072,-0.00983074,0.00222 212,0.00837385,-0.00029673,-0.00415510,-0.00206327,0.00073650,0.000923 11,0.00101914,-0.00001854,-0.00003714,-0.00128553,0.00053036,0.0003414 8,0.00020863,-0.00046053,0.00129822,0.00045501,0.00015699,0.00054960,- 0.00066334,0.00012116,-0.00003489,0.00014149,0.00014893,0.00054352,0.0 0120481,-0.00023829,-0.00049814,-0.00026008,0.00002193,0.00007258,0.00 002843,-0.00002864,-0.00004815,-0.00000792,0.00003062,0.00004151,0.000 03630,-0.00002500,-0.00003032,-0.00001028,0.00000266,0.00000212,0.0000 0786,0.00000586,0.00000270,-0.00000267,-0.00000059,0.00001300,0.000004 38,0.00000336,-0.00000848,-0.00000777,0.00001006,0.00000187,-0.0000004 0,0.00000181,0.00001371,0.00001212,0.00000412,-0.00000497,-0.00000213, -0.00001954,0.00001003,-0.00002230,0.00005795,0.00004674,-0.00001271,0 .00006681,0.00002598,0.00003345,-0.00006495,0.00001345,-0.00000017,-0. 00000181,0.00000403,-0.00001690,-0.00000507,0.00001742,-0.00000816,0.0 0001506,-0.00000135,0.00000104,-0.00001306,0.00000355,0.00000336,0.000 03161,0.00000012,-0.00001989,-0.00000328,-0.00000080,0.00000104,-0.000 00686,0.00001009,0.00000603,0.00000071,0.00002476,0.00001012,0.0000144 5,-0.00001126,0.00001285,-0.00000231,0.00003694,0.00018682,0.00068166, 0.00230524,-0.00070721,-0.01031953,0.01357489,-0.00229493,-0.03628751, -0.06314570,0.01840634,0.11857258,0.16827021,0.06844800,0.04887421,-0. 14270008,0.03311574,0.02790642,-0.02462460,0.00096147,0.00167584,-0.00 033705,-0.00002365,0.00092760,-0.00093586,0.00021984,0.00058907,0.0027 3428,-0.00046160,0.00153011,-0.00196247,-0.00012932,-0.00632881,-0.005 00949,0.00037699,0.00002619,0.00038763,-0.00025649,-0.00000630,-0.0007 8858,-0.00025738,-0.00102271,-0.00345971,0.00054180,0.00133094,0.00094 094,-0.00004699,-0.00023632,-0.00005654,0.00009025,0.00013401,0.000096 32,-0.00013525,-0.00009062,-0.00017987,0.00009643,0.00010277,0.0000465 7,-0.00001208,-0.00000314,-0.00004527,-0.00001186,-0.00001454,0.000012 12,-0.00000417,-0.00004505,-0.00001335,0.00000210,0.00000526,0.0000239 5,-0.00001073,-0.00000149,0.00000102,-0.00001280,-0.00002052,-0.000034 29,0.00000355,0.00002013,-0.00001919,0.00004505,-0.00002008,0.00005927 ,-0.00007291,-0.00014406,0.00001000,-0.00017362,-0.00008019,-0.0001411 8,0.00017424,-0.00004393,-0.00007264,0.00000744,0.00002123,0.00001101, 0.00001128,-0.00002957,0.00000890,-0.00007328,-0.00000286,-0.00000680, 0.00001786,-0.00004891,-0.00002761,-0.00009550,0.00001191,0.00006642,0 .00003217,-0.00000169,-0.00000041,0.00002352,-0.00003602,-0.00000268,- 0.00000250,-0.00005332,-0.00000056,0.00000107,0.00004049,0.00001545,-0 .00001589,-0.00015087,-0.00010371,0.00062056,-0.00077554,-0.00218328,- 0.00111432,-0.00450107,0.01856492,-0.00331893,0.00593955,0.01689083,-0 .09856007,-0.07547811,0.14283559\\0.00001861,0.00001291,0.00000528,-0. 00000513,-0.00002262,0.00000338,0.00000340,0.00001208,0.00001629,0.000 00577,0.00000386,-0.00002479,-0.00001396,-0.00002038,-0.00001568,0.000 01315,0.00001963,0.00002518,0.00000483,0.00000894,-0.00001899,0.000007 85,-0.00000071,0.00000528,0.00000548,-0.00000271,-0.00000478,-0.000002 77,-0.00002606,0.00000360,0.00000883,0.00002660,0.00000086,-0.00000348 ,0.00000270,0.00000626,0.00000147,0.00000434,0.00000805,0.00000295,0.0 0000852,0.00000591,-0.00000484,-0.00000135,-0.00000381,-0.00000188,0.0 0000519,-0.00000231,-0.00000572,0.00000307,0.00000187,-0.00000178,0.00 000380,0.00000203,0.00000326,0.00000114,-0.00000309,-0.00000410,0.0000 0077,0.00000366,-0.00000139,0.00000259,-0.00000268,0.00000112,0.000000 06,0.00000074,-0.00000407,0.00000303,-0.00000212,-0.00000452,-0.000000 47,-0.00000374,0.00000119,-0.00000115,-0.00000023,-0.00000018,-0.00000 747,0.00000518,-0.00000786,-0.00000219,0.00000019,-0.00000058,-0.00000 164,-0.00000336,0.00000254,-0.00000377,0.00000078,-0.00000777,0.000001 85,-0.00000122,0.00000312,-0.00000108,-0.00000070,0.00000064,-0.000003 24,-0.00000304,-0.00000313,-0.00000596,0.00000002,-0.00000552,-0.00000 370,-0.00000052,-0.00000576,0.00000248,-0.00000355,0.00000117,-0.00000 306,-0.00000008,0.00000040,-0.00000419,0.00000316,0.00000853,-0.000015 92,-0.00000265,-0.00000646,0.00000897,-0.00000030,-0.00000341,-0.00000 485,-0.00000008\\\@ Everything starts as somebody's daydream. -- Larry Niven Job cpu time: 0 days 1 hours 43 minutes 28.4 seconds. File lengths (MBytes): RWF= 629 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 09 at Mon May 20 07:16:30 2019.