Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/272943/Gau-342245.inp" -scrdir="/scratch/webmo-1704971/272943/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 342246. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 10-Aug-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=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; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=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; 1/18=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; ------------------------------------------- C9H11Br 1-bromo-1-phenylpropane conformer 2 ------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 C 1 B7 2 A6 3 D5 0 C 8 B8 1 A7 2 D6 0 C 9 B9 8 A8 1 D7 0 C 10 B10 9 A9 8 D8 0 C 1 B11 8 A10 9 D9 0 H 12 B12 1 A11 8 D10 0 H 11 B13 12 A12 1 D11 0 H 10 B14 9 A13 8 D12 0 H 9 B15 10 A14 11 D13 0 H 8 B16 9 A15 10 D14 0 H 3 B17 4 A16 5 D15 0 H 3 B18 4 A17 5 D16 0 Br 2 B19 1 A18 8 D17 0 H 2 B20 1 A19 8 D18 0 Variables: B1 1.49969 B2 1.52519 B3 1.53342 B4 1.09195 B5 1.09322 B6 1.09152 B7 1.3958 B8 1.39123 B9 1.38951 B10 1.39305 B11 1.39808 B12 1.08328 B13 1.08357 B14 1.08342 B15 1.0835 B16 1.08451 B17 1.09207 B18 1.09151 B19 2.03373 B20 1.08736 A1 116.5107 A2 111.94989 A3 110.15953 A4 111.24917 A5 111.74912 A6 119.49672 A7 120.88947 A8 119.99429 A9 119.61511 A10 118.59914 A11 119.8722 A12 119.71925 A13 120.22801 A14 120.20167 A15 119.67461 A16 110.23528 A17 109.61512 A18 109.27775 A19 109.89318 D1 -65.99985 D2 -178.47923 D3 -59.16746 D4 61.51048 D5 129.44694 D6 -178.50489 D7 -0.2461 D8 -0.06258 D9 0.43231 D10 178.56786 D11 179.77121 D12 -179.85145 D13 179.81365 D14 179.70394 D15 58.90353 D16 -58.08124 D17 -107.39724 D18 3.21603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4997 estimate D2E/DX2 ! ! R2 R(1,8) 1.3958 estimate D2E/DX2 ! ! R3 R(1,12) 1.3981 estimate D2E/DX2 ! ! R4 R(2,3) 1.5252 estimate D2E/DX2 ! ! R5 R(2,20) 2.0337 estimate D2E/DX2 ! ! R6 R(2,21) 1.0874 estimate D2E/DX2 ! ! R7 R(3,4) 1.5334 estimate D2E/DX2 ! ! R8 R(3,18) 1.0921 estimate D2E/DX2 ! ! R9 R(3,19) 1.0915 estimate D2E/DX2 ! ! R10 R(4,5) 1.0919 estimate D2E/DX2 ! ! R11 R(4,6) 1.0932 estimate D2E/DX2 ! ! R12 R(4,7) 1.0915 estimate D2E/DX2 ! ! R13 R(8,9) 1.3912 estimate D2E/DX2 ! ! R14 R(8,17) 1.0845 estimate D2E/DX2 ! ! R15 R(9,10) 1.3895 estimate D2E/DX2 ! ! R16 R(9,16) 1.0835 estimate D2E/DX2 ! ! R17 R(10,11) 1.3931 estimate D2E/DX2 ! ! R18 R(10,15) 1.0834 estimate D2E/DX2 ! ! R19 R(11,12) 1.3879 estimate D2E/DX2 ! ! R20 R(11,14) 1.0836 estimate D2E/DX2 ! ! R21 R(12,13) 1.0833 estimate D2E/DX2 ! ! A1 A(2,1,8) 119.4967 estimate D2E/DX2 ! ! A2 A(2,1,12) 121.8953 estimate D2E/DX2 ! ! A3 A(8,1,12) 118.5991 estimate D2E/DX2 ! ! A4 A(1,2,3) 116.5107 estimate D2E/DX2 ! ! A5 A(1,2,20) 109.2778 estimate D2E/DX2 ! ! A6 A(1,2,21) 109.8932 estimate D2E/DX2 ! ! A7 A(3,2,20) 108.3368 estimate D2E/DX2 ! ! A8 A(3,2,21) 110.2093 estimate D2E/DX2 ! ! A9 A(20,2,21) 101.5457 estimate D2E/DX2 ! ! A10 A(2,3,4) 111.9499 estimate D2E/DX2 ! ! A11 A(2,3,18) 109.8651 estimate D2E/DX2 ! ! A12 A(2,3,19) 108.4578 estimate D2E/DX2 ! ! A13 A(4,3,18) 110.2353 estimate D2E/DX2 ! ! A14 A(4,3,19) 109.6151 estimate D2E/DX2 ! ! A15 A(18,3,19) 106.5547 estimate D2E/DX2 ! ! A16 A(3,4,5) 110.1595 estimate D2E/DX2 ! ! A17 A(3,4,6) 111.2492 estimate D2E/DX2 ! ! A18 A(3,4,7) 111.7491 estimate D2E/DX2 ! ! A19 A(5,4,6) 107.6632 estimate D2E/DX2 ! ! A20 A(5,4,7) 107.9622 estimate D2E/DX2 ! ! A21 A(6,4,7) 107.9014 estimate D2E/DX2 ! ! A22 A(1,8,9) 120.8895 estimate D2E/DX2 ! ! A23 A(1,8,17) 119.4359 estimate D2E/DX2 ! ! A24 A(9,8,17) 119.6746 estimate D2E/DX2 ! ! A25 A(8,9,10) 119.9943 estimate D2E/DX2 ! ! A26 A(8,9,16) 119.8039 estimate D2E/DX2 ! ! A27 A(10,9,16) 120.2017 estimate D2E/DX2 ! ! A28 A(9,10,11) 119.6151 estimate D2E/DX2 ! ! A29 A(9,10,15) 120.228 estimate D2E/DX2 ! ! A30 A(11,10,15) 120.1565 estimate D2E/DX2 ! ! A31 A(10,11,12) 120.2764 estimate D2E/DX2 ! ! A32 A(10,11,14) 120.0039 estimate D2E/DX2 ! ! A33 A(12,11,14) 119.7192 estimate D2E/DX2 ! ! A34 A(1,12,11) 120.6243 estimate D2E/DX2 ! ! A35 A(1,12,13) 119.8722 estimate D2E/DX2 ! ! A36 A(11,12,13) 119.4942 estimate D2E/DX2 ! ! D1 D(8,1,2,3) 129.4469 estimate D2E/DX2 ! ! D2 D(8,1,2,20) -107.3972 estimate D2E/DX2 ! ! D3 D(8,1,2,21) 3.216 estimate D2E/DX2 ! ! D4 D(12,1,2,3) -49.454 estimate D2E/DX2 ! ! D5 D(12,1,2,20) 73.7018 estimate D2E/DX2 ! ! D6 D(12,1,2,21) -175.6849 estimate D2E/DX2 ! ! D7 D(2,1,8,9) -178.5049 estimate D2E/DX2 ! ! D8 D(2,1,8,17) 1.545 estimate D2E/DX2 ! ! D9 D(12,1,8,9) 0.4323 estimate D2E/DX2 ! ! D10 D(12,1,8,17) -179.5178 estimate D2E/DX2 ! ! D11 D(2,1,12,11) 178.5935 estimate D2E/DX2 ! ! D12 D(2,1,12,13) -2.5217 estimate D2E/DX2 ! ! D13 D(8,1,12,11) -0.3169 estimate D2E/DX2 ! ! D14 D(8,1,12,13) 178.5679 estimate D2E/DX2 ! ! D15 D(1,2,3,4) -65.9998 estimate D2E/DX2 ! ! D16 D(1,2,3,18) 56.8276 estimate D2E/DX2 ! ! D17 D(1,2,3,19) 172.9305 estimate D2E/DX2 ! ! D18 D(20,2,3,4) 170.3583 estimate D2E/DX2 ! ! D19 D(20,2,3,18) -66.8142 estimate D2E/DX2 ! ! D20 D(20,2,3,19) 49.2886 estimate D2E/DX2 ! ! D21 D(21,2,3,4) 60.0732 estimate D2E/DX2 ! ! D22 D(21,2,3,18) -177.0994 estimate D2E/DX2 ! ! D23 D(21,2,3,19) -60.9965 estimate D2E/DX2 ! ! D24 D(2,3,4,5) -178.4792 estimate D2E/DX2 ! ! D25 D(2,3,4,6) -59.1675 estimate D2E/DX2 ! ! D26 D(2,3,4,7) 61.5105 estimate D2E/DX2 ! ! D27 D(18,3,4,5) 58.9035 estimate D2E/DX2 ! ! D28 D(18,3,4,6) 178.2153 estimate D2E/DX2 ! ! D29 D(18,3,4,7) -61.1068 estimate D2E/DX2 ! ! D30 D(19,3,4,5) -58.0812 estimate D2E/DX2 ! ! D31 D(19,3,4,6) 61.2305 estimate D2E/DX2 ! ! D32 D(19,3,4,7) -178.0915 estimate D2E/DX2 ! ! D33 D(1,8,9,10) -0.2461 estimate D2E/DX2 ! ! D34 D(1,8,9,16) 179.8772 estimate D2E/DX2 ! ! D35 D(17,8,9,10) 179.7039 estimate D2E/DX2 ! ! D36 D(17,8,9,16) -0.1728 estimate D2E/DX2 ! ! D37 D(8,9,10,11) -0.0626 estimate D2E/DX2 ! ! D38 D(8,9,10,15) -179.8514 estimate D2E/DX2 ! ! D39 D(16,9,10,11) 179.8136 estimate D2E/DX2 ! ! D40 D(16,9,10,15) 0.0248 estimate D2E/DX2 ! ! D41 D(9,10,11,12) 0.1764 estimate D2E/DX2 ! ! D42 D(9,10,11,14) -179.5779 estimate D2E/DX2 ! ! D43 D(15,10,11,12) 179.9654 estimate D2E/DX2 ! ! D44 D(15,10,11,14) 0.2111 estimate D2E/DX2 ! ! D45 D(10,11,12,1) 0.0162 estimate D2E/DX2 ! ! D46 D(10,11,12,13) -178.8728 estimate D2E/DX2 ! ! D47 D(14,11,12,1) 179.7712 estimate D2E/DX2 ! ! D48 D(14,11,12,13) 0.8822 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 115 maximum allowed number of steps= 126. 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 1.499686 3 6 0 1.364815 0.000000 2.180476 4 6 0 2.135947 -1.299299 1.918664 5 1 0 3.095038 -1.279322 2.440290 6 1 0 1.580444 -2.169198 2.278981 7 1 0 2.334136 -1.444715 0.855178 8 6 0 -0.771890 -0.938146 -0.687254 9 6 0 -0.769447 -0.984205 -2.077720 10 6 0 0.004584 -0.085175 -2.801158 11 6 0 0.774001 0.859669 -2.125982 12 6 0 0.771614 0.901976 -0.738701 13 1 0 1.360316 1.653715 -0.227027 14 1 0 1.374627 1.568195 -2.683988 15 1 0 0.007465 -0.116098 -3.884135 16 1 0 -1.373817 -1.721078 -2.593205 17 1 0 -1.381668 -1.639183 -0.127895 18 1 0 1.947738 0.859703 1.843230 19 1 0 1.215421 0.127426 3.254182 20 35 0 -1.049917 1.607144 2.171118 21 1 0 -0.604326 -0.824773 1.869680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499686 0.000000 3 C 2.572391 1.525187 0.000000 4 C 3.151463 2.534954 1.533418 0.000000 5 H 4.143784 3.478601 2.167450 1.091947 0.000000 6 H 3.520935 2.794732 2.182114 1.093223 1.764057 7 H 2.875191 2.819713 2.187052 1.091525 1.766043 8 C 1.395797 2.501727 3.697229 3.921321 4.985084 9 C 2.424382 3.789267 4.863740 4.950928 5.952626 10 C 2.802456 4.301690 5.164703 5.319166 6.200780 11 C 2.420311 3.805730 4.430990 4.782803 5.550977 12 C 1.398080 2.533638 3.112401 3.710607 4.501371 13 H 2.153317 2.750776 2.920764 3.731740 4.327418 14 H 3.398916 4.674609 5.111002 5.475997 6.109533 15 H 3.885877 5.385078 6.215737 6.293082 7.133341 16 H 3.402087 4.647713 5.766303 5.731780 6.745509 17 H 2.147623 2.691644 3.944448 4.083814 5.173584 18 H 2.816073 2.156570 1.092073 2.168503 2.499641 19 H 3.476087 2.138163 1.091513 2.160213 2.484818 20 Br 2.898101 2.033730 2.900677 4.319823 5.058141 21 H 2.131001 1.087362 2.157397 2.781487 3.770611 6 7 8 9 10 6 H 0.000000 7 H 1.766393 0.000000 8 C 3.980894 3.504726 0.000000 9 C 5.089896 4.294903 1.391231 0.000000 10 C 5.712644 4.543562 2.408124 1.389510 0.000000 11 C 5.406301 4.078177 2.773419 2.405084 1.393052 12 C 4.380950 3.238654 2.402311 2.779481 2.411748 13 H 4.576374 3.423413 3.387602 3.862586 3.389380 14 H 6.216232 4.745944 3.856971 3.388120 2.150437 15 H 6.683823 5.444236 3.391637 2.149496 1.083422 16 H 5.715476 5.071158 2.146613 1.083499 2.149282 17 H 3.853320 3.848565 1.084512 2.146073 3.388653 18 H 3.082049 2.536905 4.126982 5.114385 5.122400 19 H 2.521654 3.078696 4.540898 5.796947 6.178872 20 Br 4.603389 4.743137 3.837459 4.984614 5.357186 21 H 2.597735 3.169874 2.564925 3.954068 4.768071 11 12 13 14 15 11 C 0.000000 12 C 1.387928 0.000000 13 H 2.140164 1.083278 0.000000 14 H 1.083574 2.142806 2.458491 0.000000 15 H 2.151929 3.393251 4.282158 2.479179 0.000000 16 H 3.389937 3.862961 4.946060 4.287366 2.480000 17 H 3.857917 3.386325 4.286196 4.941462 4.284719 18 H 4.139118 2.837503 2.293792 4.618021 6.125321 19 H 5.447678 4.091455 3.803862 6.112530 7.243896 20 Br 4.727627 3.504608 3.400366 5.426968 6.383863 21 H 4.549994 3.417385 3.794588 5.511665 5.829485 16 17 18 19 20 16 H 0.000000 17 H 2.466682 0.000000 18 H 6.113519 4.605943 0.000000 19 H 6.656805 4.615649 1.750230 0.000000 20 Br 5.820717 3.991762 3.106785 2.914506 0.000000 21 H 4.616581 2.292996 3.057971 2.476894 2.490710 21 21 H 0.000000 Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 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 -0.720960 0.117455 -0.176659 2 6 0 0.697124 0.542604 -0.416126 3 6 0 1.178675 1.769828 0.350833 4 6 0 0.445924 3.043567 -0.087382 5 1 0 0.831239 3.906480 0.459667 6 1 0 0.589168 3.236018 -1.153956 7 1 0 -0.627292 2.977723 0.100496 8 6 0 -1.563241 -0.110935 -1.265993 9 6 0 -2.892290 -0.476200 -1.076953 10 6 0 -3.396043 -0.623118 0.209665 11 6 0 -2.562860 -0.403962 1.304367 12 6 0 -1.237967 -0.037352 1.113057 13 1 0 -0.596402 0.112001 1.973046 14 1 0 -2.947277 -0.523421 2.310391 15 1 0 -4.429801 -0.909776 0.361242 16 1 0 -3.531093 -0.647244 -1.935234 17 1 0 -1.174189 -0.002429 -2.272487 18 1 0 1.050899 1.610688 1.423666 19 1 0 2.250307 1.886117 0.179133 20 35 0 1.943580 -1.007193 0.008769 21 1 0 0.868989 0.674280 -1.481715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3376423 0.6000886 0.4928233 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 741.6767423769 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+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= 362 RedAO= T EigKep= 2.27D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -2923.83699285 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0015 ********************************************************************** 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) 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) (A) (A) (A) (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 -- -482.79711 -62.45149 -56.27120 -56.26745 -56.26741 Alpha occ. eigenvalues -- -10.23947 -10.19578 -10.18535 -10.18484 -10.18439 Alpha occ. eigenvalues -- -10.18411 -10.18373 -10.18346 -10.17046 -8.66977 Alpha occ. eigenvalues -- -6.50042 -6.48845 -6.48834 -2.61071 -2.60738 Alpha occ. eigenvalues -- -2.60730 -2.59777 -2.59777 -0.87908 -0.83118 Alpha occ. eigenvalues -- -0.76459 -0.76024 -0.75391 -0.67645 -0.63142 Alpha occ. eigenvalues -- -0.61840 -0.58035 -0.52926 -0.48921 -0.46794 Alpha occ. eigenvalues -- -0.45796 -0.44944 -0.43479 -0.41987 -0.41323 Alpha occ. eigenvalues -- -0.38619 -0.37768 -0.36484 -0.35624 -0.35071 Alpha occ. eigenvalues -- -0.34141 -0.28137 -0.27565 -0.26695 -0.25596 Alpha virt. eigenvalues -- -0.05104 -0.02468 -0.00596 0.00278 0.01168 Alpha virt. eigenvalues -- 0.01308 0.02311 0.03357 0.03380 0.04522 Alpha virt. eigenvalues -- 0.05122 0.05817 0.05993 0.06225 0.06583 Alpha virt. eigenvalues -- 0.07837 0.08747 0.08832 0.09090 0.09942 Alpha virt. eigenvalues -- 0.10273 0.11065 0.11608 0.12038 0.13441 Alpha virt. eigenvalues -- 0.13649 0.13863 0.14525 0.14694 0.15074 Alpha virt. eigenvalues -- 0.15585 0.16575 0.16874 0.17676 0.18039 Alpha virt. eigenvalues -- 0.19101 0.19511 0.19622 0.19948 0.20186 Alpha virt. eigenvalues -- 0.20699 0.21127 0.21428 0.21578 0.22320 Alpha virt. eigenvalues -- 0.22615 0.23415 0.23907 0.24195 0.24704 Alpha virt. eigenvalues -- 0.26059 0.26575 0.26867 0.27995 0.28663 Alpha virt. eigenvalues -- 0.29263 0.31235 0.31819 0.31908 0.32626 Alpha virt. eigenvalues -- 0.33973 0.34609 0.36563 0.38059 0.39458 Alpha virt. eigenvalues -- 0.40288 0.40905 0.41600 0.43810 0.44506 Alpha virt. eigenvalues -- 0.45086 0.47703 0.48712 0.49578 0.50524 Alpha virt. eigenvalues -- 0.51161 0.51333 0.51708 0.52082 0.53686 Alpha virt. eigenvalues -- 0.54133 0.55302 0.55851 0.56637 0.57511 Alpha virt. eigenvalues -- 0.59379 0.61057 0.61253 0.61484 0.62720 Alpha virt. eigenvalues -- 0.63268 0.63580 0.64186 0.64722 0.65570 Alpha virt. eigenvalues -- 0.66082 0.67188 0.67730 0.68218 0.68342 Alpha virt. eigenvalues -- 0.69756 0.70419 0.71541 0.73137 0.74840 Alpha virt. eigenvalues -- 0.75129 0.76575 0.76851 0.77867 0.79119 Alpha virt. eigenvalues -- 0.79867 0.80105 0.80978 0.82136 0.82994 Alpha virt. eigenvalues -- 0.83499 0.84462 0.85706 0.86637 0.89266 Alpha virt. eigenvalues -- 0.91442 0.92093 0.94824 0.95978 0.96895 Alpha virt. eigenvalues -- 0.99131 1.02761 1.04183 1.08604 1.09060 Alpha virt. eigenvalues -- 1.10653 1.12250 1.14625 1.15318 1.17355 Alpha virt. eigenvalues -- 1.18603 1.19768 1.21318 1.22672 1.25162 Alpha virt. eigenvalues -- 1.26030 1.28117 1.30256 1.31527 1.32356 Alpha virt. eigenvalues -- 1.32983 1.34092 1.35115 1.35538 1.37422 Alpha virt. eigenvalues -- 1.39388 1.40524 1.43363 1.45325 1.46443 Alpha virt. eigenvalues -- 1.48617 1.49940 1.52127 1.55512 1.56807 Alpha virt. eigenvalues -- 1.61361 1.62060 1.64765 1.67336 1.72629 Alpha virt. eigenvalues -- 1.73735 1.75725 1.77624 1.77836 1.79169 Alpha virt. eigenvalues -- 1.80836 1.87728 1.90336 1.91639 1.93767 Alpha virt. eigenvalues -- 1.94159 1.95163 1.99023 2.00187 2.02518 Alpha virt. eigenvalues -- 2.03830 2.09037 2.11272 2.13507 2.15059 Alpha virt. eigenvalues -- 2.17811 2.18595 2.21564 2.22605 2.26574 Alpha virt. eigenvalues -- 2.29366 2.32394 2.32730 2.33908 2.35290 Alpha virt. eigenvalues -- 2.37205 2.39242 2.41860 2.47067 2.51232 Alpha virt. eigenvalues -- 2.54974 2.59054 2.64493 2.65935 2.66388 Alpha virt. eigenvalues -- 2.67520 2.71990 2.72497 2.74633 2.75743 Alpha virt. eigenvalues -- 2.76595 2.78803 2.80692 2.83436 2.83765 Alpha virt. eigenvalues -- 2.84661 2.88037 2.88852 2.89697 2.92646 Alpha virt. eigenvalues -- 2.96717 2.99475 3.03599 3.07758 3.10413 Alpha virt. eigenvalues -- 3.11450 3.12826 3.16751 3.17143 3.18131 Alpha virt. eigenvalues -- 3.22998 3.25015 3.27572 3.28464 3.29595 Alpha virt. eigenvalues -- 3.30560 3.31663 3.32505 3.34245 3.37561 Alpha virt. eigenvalues -- 3.39528 3.40948 3.41597 3.43646 3.44833 Alpha virt. eigenvalues -- 3.47496 3.47989 3.51159 3.52124 3.53881 Alpha virt. eigenvalues -- 3.55969 3.57117 3.57719 3.58535 3.59888 Alpha virt. eigenvalues -- 3.60664 3.61778 3.64051 3.65483 3.68062 Alpha virt. eigenvalues -- 3.69900 3.70759 3.72335 3.74956 3.75845 Alpha virt. eigenvalues -- 3.77142 3.80368 3.83749 3.88244 3.89109 Alpha virt. eigenvalues -- 3.93121 3.94075 3.96795 3.97696 4.01242 Alpha virt. eigenvalues -- 4.08934 4.11655 4.22380 4.22882 4.26106 Alpha virt. eigenvalues -- 4.27720 4.43134 4.47851 4.53369 4.58452 Alpha virt. eigenvalues -- 4.66305 4.82301 4.89407 5.29351 6.26780 Alpha virt. eigenvalues -- 6.27117 6.34565 6.38306 6.41670 6.93493 Alpha virt. eigenvalues -- 7.63304 7.66380 7.79158 23.65457 23.86769 Alpha virt. eigenvalues -- 23.93301 23.99944 24.02072 24.04325 24.09415 Alpha virt. eigenvalues -- 24.10800 24.14437 48.13185 289.84062 289.86998 Alpha virt. eigenvalues -- 290.026681020.96989 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.588781 -2.850650 -0.033050 0.123862 0.001022 0.008320 2 C -2.850650 7.874659 -0.186027 -0.021906 0.010406 -0.015419 3 C -0.033050 -0.186027 5.522446 0.025279 -0.039062 -0.037768 4 C 0.123862 -0.021906 0.025279 5.262298 0.401774 0.418374 5 H 0.001022 0.010406 -0.039062 0.401774 0.563981 -0.028496 6 H 0.008320 -0.015419 -0.037768 0.418374 -0.028496 0.567517 7 H -0.007616 0.006251 -0.040865 0.429500 -0.026658 -0.033484 8 C -1.143737 0.402709 -0.107423 -0.058513 -0.004240 0.005696 9 C 0.517656 -0.246214 -0.030291 0.018876 -0.000597 0.001781 10 C -0.882939 0.098836 0.018579 -0.008900 0.000169 -0.000282 11 C 0.495886 -0.357889 0.035211 0.016085 0.001194 -0.000552 12 C -1.692074 1.020168 0.148911 -0.007610 0.007793 -0.010738 13 H -0.035189 0.008933 -0.004065 -0.001064 0.000048 0.000006 14 H 0.035176 0.000938 0.000441 -0.000213 -0.000000 0.000000 15 H -0.006114 0.001794 0.000062 -0.000044 -0.000000 0.000000 16 H 0.019340 0.002746 0.000251 -0.000035 0.000000 -0.000001 17 H -0.073755 -0.011847 -0.003219 -0.000573 -0.000007 0.000076 18 H 0.006928 -0.062552 0.441270 -0.039720 -0.004629 0.007015 19 H 0.045722 -0.068517 0.446934 -0.049748 -0.004979 -0.005901 20 Br -0.285599 0.299062 -0.052258 0.001493 -0.000561 0.002214 21 H -0.196327 0.525552 -0.057952 -0.004588 -0.000147 0.002703 7 8 9 10 11 12 1 C -0.007616 -1.143737 0.517656 -0.882939 0.495886 -1.692074 2 C 0.006251 0.402709 -0.246214 0.098836 -0.357889 1.020168 3 C -0.040865 -0.107423 -0.030291 0.018579 0.035211 0.148911 4 C 0.429500 -0.058513 0.018876 -0.008900 0.016085 -0.007610 5 H -0.026658 -0.004240 -0.000597 0.000169 0.001194 0.007793 6 H -0.033484 0.005696 0.001781 -0.000282 -0.000552 -0.010738 7 H 0.544021 -0.009297 0.000805 -0.000233 0.004760 0.000857 8 C -0.009297 8.583412 -0.056621 0.372782 -0.608640 -1.700002 9 C 0.000805 -0.056621 5.676188 0.156333 0.410162 -0.600490 10 C -0.000233 0.372782 0.156333 5.389939 0.167048 0.409062 11 C 0.004760 -0.608640 0.410162 0.167048 5.818909 -0.116755 12 C 0.000857 -1.700002 -0.600490 0.409062 -0.116755 8.957647 13 H -0.000079 0.029104 -0.010668 0.017576 -0.079302 0.408113 14 H -0.000017 -0.004243 0.024169 -0.075794 0.426618 -0.071565 15 H 0.000001 0.030362 -0.077598 0.436279 -0.083267 0.035539 16 H -0.000012 -0.043684 0.409510 -0.066280 0.022490 -0.008144 17 H 0.000011 0.427576 -0.024532 0.022530 -0.001775 -0.006028 18 H -0.005965 0.011824 0.002803 -0.002297 0.010460 -0.031117 19 H 0.006735 0.000963 0.000545 -0.000204 0.000215 -0.010602 20 Br -0.001618 0.030603 -0.017943 0.014858 0.004307 0.124585 21 H -0.000503 0.118791 0.024117 -0.003038 -0.000829 -0.091651 13 14 15 16 17 18 1 C -0.035189 0.035176 -0.006114 0.019340 -0.073755 0.006928 2 C 0.008933 0.000938 0.001794 0.002746 -0.011847 -0.062552 3 C -0.004065 0.000441 0.000062 0.000251 -0.003219 0.441270 4 C -0.001064 -0.000213 -0.000044 -0.000035 -0.000573 -0.039720 5 H 0.000048 -0.000000 -0.000000 0.000000 -0.000007 -0.004629 6 H 0.000006 0.000000 0.000000 -0.000001 0.000076 0.007015 7 H -0.000079 -0.000017 0.000001 -0.000012 0.000011 -0.005965 8 C 0.029104 -0.004243 0.030362 -0.043684 0.427576 0.011824 9 C -0.010668 0.024169 -0.077598 0.409510 -0.024532 0.002803 10 C 0.017576 -0.075794 0.436279 -0.066280 0.022530 -0.002297 11 C -0.079302 0.426618 -0.083267 0.022490 -0.001775 0.010460 12 C 0.408113 -0.071565 0.035539 -0.008144 -0.006028 -0.031117 13 H 0.576930 -0.006028 -0.000432 0.000101 -0.000417 0.003455 14 H -0.006028 0.588918 -0.005507 -0.000413 0.000100 0.000030 15 H -0.000432 -0.005507 0.588926 -0.005673 -0.000423 -0.000000 16 H 0.000101 -0.000413 -0.005673 0.588924 -0.006232 -0.000000 17 H -0.000417 0.000100 -0.000423 -0.006232 0.586732 0.000060 18 H 0.003455 0.000030 -0.000000 -0.000000 0.000060 0.583287 19 H -0.000144 -0.000003 0.000000 -0.000001 -0.000036 -0.037027 20 Br 0.002210 0.000299 -0.000161 0.000108 0.000925 0.006644 21 H -0.000160 0.000025 -0.000004 -0.000098 0.008069 0.008208 19 20 21 1 C 0.045722 -0.285599 -0.196327 2 C -0.068517 0.299062 0.525552 3 C 0.446934 -0.052258 -0.057952 4 C -0.049748 0.001493 -0.004588 5 H -0.004979 -0.000561 -0.000147 6 H -0.005901 0.002214 0.002703 7 H 0.006735 -0.001618 -0.000503 8 C 0.000963 0.030603 0.118791 9 C 0.000545 -0.017943 0.024117 10 C -0.000204 0.014858 -0.003038 11 C 0.000215 0.004307 -0.000829 12 C -0.010602 0.124585 -0.091651 13 H -0.000144 0.002210 -0.000160 14 H -0.000003 0.000299 0.000025 15 H 0.000000 -0.000161 -0.000004 16 H -0.000001 0.000108 -0.000098 17 H -0.000036 0.000925 0.008069 18 H -0.037027 0.006644 0.008208 19 H 0.566729 -0.006408 -0.008866 20 Br -0.006408 35.004687 -0.028611 21 H -0.008866 -0.028611 0.573610 Mulliken charges: 1 1 C 1.364357 2 C -0.431035 3 C -0.047407 4 C -0.504627 5 H 0.122990 6 H 0.118939 7 H 0.133404 8 C -0.277424 9 C -0.177990 10 C -0.064024 11 C -0.164335 12 C -0.765898 13 H 0.091073 14 H 0.087068 15 H 0.086262 16 H 0.087103 17 H 0.082764 18 H 0.101323 19 H 0.124593 20 Br -0.098836 21 H 0.131700 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.364357 2 C -0.299335 3 C 0.178509 4 C -0.129294 8 C -0.194660 9 C -0.090887 10 C 0.022238 11 C -0.077267 12 C -0.674825 20 Br -0.098836 Electronic spatial extent (au): = 2308.2175 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7595 Y= 1.8485 Z= -0.2105 Tot= 2.5606 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.7532 YY= -75.6588 ZZ= -69.0523 XY= 4.8124 XZ= -0.2026 YZ= -0.2836 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2651 YY= -3.1707 ZZ= 3.4358 XY= 4.8124 XZ= -0.2026 YZ= -0.2836 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.2548 YYY= -24.6261 ZZZ= -0.6725 XYY= 31.2116 XXY= -17.9759 XXZ= 0.8309 XZZ= 13.0076 YZZ= -9.6358 YYZ= 1.9506 XYZ= -0.8114 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1671.8001 YYYY= -818.8347 ZZZZ= -349.6497 XXXY= -14.9353 XXXZ= 2.4455 YYYX= -65.1277 YYYZ= 4.1096 ZZZX= -1.7283 ZZZY= -2.3285 XXYY= -434.4060 XXZZ= -336.4745 YYZZ= -204.5152 XXYZ= -3.1407 YYXZ= 3.0949 ZZXY= -10.0031 N-N= 7.416767423769D+02 E-N=-8.447364531574D+03 KE= 2.919412525335D+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 0.000003771 -0.000427454 -0.000012600 2 6 0.000060079 0.000647392 -0.000120398 3 6 -0.000210645 -0.000398018 0.000423191 4 6 0.000153039 0.000155105 -0.000332631 5 1 -0.000000648 -0.000005472 0.000001613 6 1 -0.000004926 0.000001948 0.000003195 7 1 -0.000000551 0.000007674 0.000006406 8 6 -0.000003826 -0.000001632 0.000011778 9 6 0.000000540 -0.000002594 0.000022200 10 6 -0.000004974 0.000001809 -0.000004389 11 6 0.000000064 0.000006662 -0.000004327 12 6 -0.000003295 -0.000003619 -0.000029067 13 1 0.000008506 -0.000003677 0.000024544 14 1 -0.000000651 -0.000003805 0.000001058 15 1 0.000000977 0.000000880 -0.000001445 16 1 -0.000000749 0.000006558 -0.000007801 17 1 0.000004336 -0.000002900 -0.000007760 18 1 0.000001814 -0.000001928 0.000012545 19 1 0.000010805 0.000009852 0.000007564 20 35 0.000001441 -0.000002686 -0.000000237 21 1 -0.000015107 0.000015906 0.000006558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000647392 RMS 0.000135915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000366573 RMS 0.000060902 Search for a local minimum. Step number 1 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00324 0.00433 0.00770 0.01579 0.02139 Eigenvalues --- 0.02172 0.02181 0.02197 0.02203 0.02211 Eigenvalues --- 0.02217 0.02224 0.03597 0.04320 0.04858 Eigenvalues --- 0.05399 0.05567 0.05569 0.08234 0.11282 Eigenvalues --- 0.12128 0.13014 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18689 0.21890 0.22000 0.22000 0.23165 Eigenvalues --- 0.23472 0.24995 0.29110 0.29872 0.32410 Eigenvalues --- 0.34443 0.34574 0.34589 0.34637 0.34638 Eigenvalues --- 0.35119 0.35455 0.35566 0.35575 0.35584 Eigenvalues --- 0.35601 0.42424 0.42536 0.46365 0.46592 Eigenvalues --- 0.47173 0.47489 RFO step: Lambda=-3.42126355D-05 EMin= 3.23897908D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01759403 RMS(Int)= 0.00014083 Iteration 2 RMS(Cart)= 0.00021050 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83400 0.00001 0.00000 0.00003 0.00003 2.83402 R2 2.63767 -0.00000 0.00000 -0.00001 -0.00001 2.63767 R3 2.64199 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R4 2.88219 0.00001 0.00000 0.00003 0.00003 2.88222 R5 3.84319 -0.00000 0.00000 -0.00003 -0.00003 3.84317 R6 2.05482 -0.00000 0.00000 -0.00000 -0.00000 2.05481 R7 2.89774 -0.00001 0.00000 -0.00003 -0.00003 2.89771 R8 2.06372 -0.00000 0.00000 -0.00001 -0.00001 2.06371 R9 2.06266 0.00001 0.00000 0.00002 0.00002 2.06268 R10 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R11 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R12 2.06268 -0.00001 0.00000 -0.00002 -0.00002 2.06266 R13 2.62905 -0.00000 0.00000 -0.00000 -0.00000 2.62904 R14 2.04943 -0.00000 0.00000 -0.00001 -0.00001 2.04942 R15 2.62579 0.00001 0.00000 0.00002 0.00002 2.62581 R16 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 R17 2.63249 -0.00000 0.00000 -0.00000 -0.00000 2.63248 R18 2.04737 0.00000 0.00000 0.00000 0.00000 2.04738 R19 2.62280 -0.00000 0.00000 -0.00001 -0.00001 2.62280 R20 2.04766 -0.00000 0.00000 -0.00001 -0.00001 2.04765 R21 2.04710 0.00001 0.00000 0.00004 0.00004 2.04714 A1 2.08561 0.00002 0.00000 0.00008 0.00008 2.08569 A2 2.12747 -0.00002 0.00000 -0.00009 -0.00009 2.12738 A3 2.06995 0.00000 0.00000 0.00002 0.00002 2.06996 A4 2.03350 -0.00001 0.00000 0.00016 0.00016 2.03366 A5 1.90726 0.00014 0.00000 0.00196 0.00196 1.90921 A6 1.91800 -0.00013 0.00000 -0.00228 -0.00228 1.91572 A7 1.89083 0.00002 0.00000 0.00124 0.00124 1.89208 A8 1.92351 -0.00000 0.00000 -0.00116 -0.00116 1.92235 A9 1.77231 -0.00001 0.00000 0.00019 0.00020 1.77250 A10 1.95389 -0.00003 0.00000 -0.00013 -0.00014 1.95376 A11 1.91751 0.00002 0.00000 -0.00124 -0.00124 1.91626 A12 1.89294 0.00001 0.00000 0.00143 0.00143 1.89437 A13 1.92397 -0.00014 0.00000 -0.00253 -0.00253 1.92144 A14 1.91314 0.00016 0.00000 0.00263 0.00263 1.91577 A15 1.85973 -0.00001 0.00000 -0.00006 -0.00006 1.85967 A16 1.92265 0.00001 0.00000 0.00003 0.00003 1.92268 A17 1.94166 -0.00001 0.00000 -0.00003 -0.00003 1.94163 A18 1.95039 -0.00001 0.00000 -0.00005 -0.00005 1.95034 A19 1.87908 -0.00000 0.00000 -0.00000 -0.00000 1.87907 A20 1.88430 0.00000 0.00000 0.00000 0.00000 1.88430 A21 1.88323 0.00001 0.00000 0.00005 0.00005 1.88329 A22 2.10992 -0.00001 0.00000 -0.00005 -0.00005 2.10987 A23 2.08455 0.00001 0.00000 0.00007 0.00007 2.08462 A24 2.08872 -0.00000 0.00000 -0.00002 -0.00002 2.08869 A25 2.09430 0.00001 0.00000 0.00004 0.00004 2.09433 A26 2.09097 0.00001 0.00000 0.00004 0.00004 2.09102 A27 2.09791 -0.00001 0.00000 -0.00008 -0.00008 2.09783 A28 2.08768 -0.00000 0.00000 0.00000 0.00000 2.08768 A29 2.09837 0.00000 0.00000 0.00001 0.00001 2.09839 A30 2.09713 -0.00000 0.00000 -0.00001 -0.00001 2.09711 A31 2.09922 -0.00001 0.00000 -0.00004 -0.00004 2.09918 A32 2.09446 0.00000 0.00000 0.00002 0.00002 2.09448 A33 2.08950 0.00000 0.00000 0.00002 0.00002 2.08952 A34 2.10529 0.00001 0.00000 0.00003 0.00003 2.10532 A35 2.09216 -0.00003 0.00000 -0.00015 -0.00015 2.09201 A36 2.08557 0.00002 0.00000 0.00012 0.00012 2.08569 D1 2.25928 -0.00009 0.00000 -0.00248 -0.00248 2.25679 D2 -1.87444 0.00004 0.00000 0.00092 0.00093 -1.87351 D3 0.05613 0.00004 0.00000 0.00100 0.00100 0.05713 D4 -0.86313 -0.00009 0.00000 -0.00269 -0.00269 -0.86583 D5 1.28634 0.00004 0.00000 0.00071 0.00071 1.28705 D6 -3.06628 0.00004 0.00000 0.00079 0.00079 -3.06549 D7 -3.11550 -0.00001 0.00000 -0.00038 -0.00038 -3.11587 D8 0.02696 -0.00001 0.00000 -0.00037 -0.00037 0.02660 D9 0.00755 -0.00000 0.00000 -0.00017 -0.00017 0.00737 D10 -3.13318 -0.00000 0.00000 -0.00016 -0.00016 -3.13334 D11 3.11705 0.00001 0.00000 0.00044 0.00044 3.11748 D12 -0.04401 0.00001 0.00000 0.00039 0.00039 -0.04363 D13 -0.00553 0.00001 0.00000 0.00022 0.00022 -0.00531 D14 3.11660 0.00000 0.00000 0.00018 0.00018 3.11677 D15 -1.15191 0.00037 0.00000 0.03237 0.03237 -1.11955 D16 0.99183 0.00018 0.00000 0.02815 0.02816 1.01998 D17 3.01821 0.00018 0.00000 0.02821 0.02821 3.04641 D18 2.97331 0.00017 0.00000 0.02861 0.02861 3.00193 D19 -1.16613 -0.00001 0.00000 0.02440 0.02440 -1.14173 D20 0.86025 -0.00001 0.00000 0.02445 0.02445 0.88470 D21 1.04847 0.00018 0.00000 0.02831 0.02832 1.07679 D22 -3.09097 -0.00001 0.00000 0.02410 0.02410 -3.06687 D23 -1.06459 -0.00000 0.00000 0.02415 0.02415 -1.04044 D24 -3.11505 -0.00006 0.00000 -0.00186 -0.00186 -3.11691 D25 -1.03267 -0.00006 0.00000 -0.00186 -0.00186 -1.03453 D26 1.07356 -0.00006 0.00000 -0.00185 -0.00185 1.07171 D27 1.02806 0.00003 0.00000 0.00163 0.00163 1.02969 D28 3.11044 0.00003 0.00000 0.00163 0.00163 3.11207 D29 -1.06651 0.00003 0.00000 0.00164 0.00164 -1.06488 D30 -1.01371 0.00003 0.00000 0.00163 0.00163 -1.01208 D31 1.06867 0.00003 0.00000 0.00163 0.00163 1.07030 D32 -3.10828 0.00003 0.00000 0.00164 0.00164 -3.10665 D33 -0.00430 0.00000 0.00000 -0.00001 -0.00001 -0.00430 D34 3.13945 0.00000 0.00000 0.00010 0.00010 3.13954 D35 3.13643 -0.00000 0.00000 -0.00001 -0.00001 3.13641 D36 -0.00302 0.00000 0.00000 0.00009 0.00009 -0.00293 D37 -0.00109 0.00000 0.00000 0.00013 0.00013 -0.00096 D38 -3.13900 0.00000 0.00000 0.00004 0.00004 -3.13896 D39 3.13834 0.00000 0.00000 0.00003 0.00003 3.13837 D40 0.00043 -0.00000 0.00000 -0.00006 -0.00006 0.00037 D41 0.00308 -0.00000 0.00000 -0.00008 -0.00008 0.00300 D42 -3.13423 -0.00000 0.00000 -0.00010 -0.00010 -3.13433 D43 3.14099 0.00000 0.00000 0.00001 0.00001 3.14100 D44 0.00369 -0.00000 0.00000 -0.00001 -0.00001 0.00368 D45 0.00028 -0.00000 0.00000 -0.00010 -0.00010 0.00018 D46 -3.12192 -0.00000 0.00000 -0.00005 -0.00005 -3.12197 D47 3.13760 -0.00000 0.00000 -0.00008 -0.00008 3.13752 D48 0.01540 -0.00000 0.00000 -0.00003 -0.00003 0.01537 Item Value Threshold Converged? Maximum Force 0.000367 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.082836 0.001800 NO RMS Displacement 0.017591 0.001200 NO Predicted change in Energy=-1.722177D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001379 0.000301 0.004687 2 6 0 -0.005640 0.005755 1.504371 3 6 0 1.357104 -0.001972 2.189295 4 6 0 2.137992 -1.288875 1.897033 5 1 0 3.096200 -1.274761 2.420474 6 1 0 1.588287 -2.171282 2.235146 7 1 0 2.338677 -1.406775 0.830625 8 6 0 -0.775962 -0.936428 -0.681462 9 6 0 -0.770023 -0.987125 -2.071755 10 6 0 0.010242 -0.094253 -2.796135 11 6 0 0.782530 0.849041 -2.122075 12 6 0 0.776688 0.895935 -0.734955 13 1 0 1.367736 1.646398 -0.224070 14 1 0 1.388111 1.552739 -2.680825 15 1 0 0.015821 -0.128791 -3.878995 16 1 0 -1.376611 -1.722721 -2.586460 17 1 0 -1.390613 -1.632660 -0.121448 18 1 0 1.935571 0.868149 1.871688 19 1 0 1.205336 0.101408 3.265261 20 35 0 -1.050181 1.618485 2.170730 21 1 0 -0.614803 -0.815933 1.873292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499700 0.000000 3 C 2.572546 1.525205 0.000000 4 C 3.133665 2.534838 1.533402 0.000000 5 H 4.129989 3.478559 2.167462 1.091949 0.000000 6 H 3.495391 2.795376 2.182076 1.093225 1.764057 7 H 2.852701 2.818687 2.186994 1.091513 1.766037 8 C 1.395794 2.501794 3.696543 3.906915 4.972939 9 C 2.424342 3.789297 4.863306 4.929390 5.933847 10 C 2.802442 4.301698 5.164984 5.289638 6.174929 11 C 2.420328 3.805713 4.431960 4.749862 5.522532 12 C 1.398078 2.533582 3.113576 3.681563 4.477588 13 H 2.153240 2.750523 2.922595 3.702458 4.302833 14 H 3.398930 4.674565 5.112353 5.440025 6.077465 15 H 3.885865 5.385089 6.216049 6.261941 7.105300 16 H 3.402074 4.647804 5.765588 5.713350 6.728751 17 H 2.147659 2.691810 3.943174 4.079645 5.169231 18 H 2.826770 2.155677 1.092066 2.166649 2.498057 19 H 3.478179 2.139240 1.091524 2.162124 2.486538 20 Br 2.900043 2.033716 2.901939 4.323436 5.062186 21 H 2.129368 1.087361 2.156573 2.793227 3.779084 6 7 8 9 10 6 H 0.000000 7 H 1.766419 0.000000 8 C 3.952360 3.494083 0.000000 9 C 5.051065 4.273633 1.391229 0.000000 10 C 5.667281 4.505298 2.408156 1.389519 0.000000 11 C 5.362553 4.028491 2.773474 2.405091 1.393050 12 C 4.346035 3.192699 2.402319 2.779437 2.411716 13 H 4.546545 3.372977 3.387571 3.862564 3.389421 14 H 6.170509 4.689625 3.857021 3.388129 2.150442 15 H 6.635295 5.404574 3.391668 2.149513 1.083425 16 H 5.678002 5.057633 2.146637 1.083499 2.149240 17 H 3.836339 3.855525 1.084505 2.146053 3.388664 18 H 3.080723 2.534085 4.138536 5.129622 5.140202 19 H 2.524462 3.080021 4.536439 5.794022 6.181186 20 Br 4.618225 4.736290 3.838981 4.986619 5.359824 21 H 2.611803 3.187365 2.562667 3.951809 4.766031 11 12 13 14 15 11 C 0.000000 12 C 1.387924 0.000000 13 H 2.140249 1.083299 0.000000 14 H 1.083568 2.142811 2.458624 0.000000 15 H 2.151921 3.393224 4.282224 2.479180 0.000000 16 H 3.389912 3.862917 4.946037 4.287333 2.479945 17 H 3.857965 3.386352 4.286168 4.941506 4.284721 18 H 4.156923 2.852782 2.306579 4.636135 6.144076 19 H 5.455374 4.100823 3.819528 6.123374 7.246263 20 Br 4.730649 3.507497 3.403258 5.430209 6.386588 21 H 4.548366 3.416093 3.793739 5.510195 5.827405 16 17 18 19 20 16 H 0.000000 17 H 2.466696 0.000000 18 H 6.128477 4.614123 0.000000 19 H 6.651055 4.606055 1.750195 0.000000 20 Br 5.822463 3.992483 3.093080 2.930338 0.000000 21 H 4.614326 2.290832 3.056230 2.468198 2.490867 21 21 H 0.000000 Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 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 -0.719408 0.113164 -0.179099 2 6 0 0.697057 0.542007 -0.421628 3 6 0 1.172668 1.779301 0.332791 4 6 0 0.403140 3.037421 -0.087071 5 1 0 0.783060 3.908164 0.451276 6 1 0 0.517028 3.233013 -1.156610 7 1 0 -0.663684 2.948940 0.126145 8 6 0 -1.560514 -0.127469 -1.266700 9 6 0 -2.888008 -0.496906 -1.074880 10 6 0 -3.391334 -0.635767 0.212809 11 6 0 -2.559317 -0.404213 1.305841 12 6 0 -1.236003 -0.033405 1.111741 13 1 0 -0.595125 0.125719 1.970515 14 1 0 -2.943386 -0.517233 2.312736 15 1 0 -4.423870 -0.925674 0.366541 16 1 0 -3.525978 -0.677599 -1.931801 17 1 0 -1.171828 -0.025317 -2.273993 18 1 0 1.070776 1.618648 1.408159 19 1 0 2.237990 1.916141 0.138399 20 35 0 1.952550 -0.997589 0.013554 21 1 0 0.866089 0.666019 -1.488587 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3415941 0.5996679 0.4929647 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 741.7573951596 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+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= 362 RedAO= T EigKep= 2.28D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272943/Gau-342246.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999992 0.002167 -0.000219 -0.003207 Ang= 0.44 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -2923.83700841 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0015 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 -0.000050036 -0.000008953 -0.000047400 2 6 -0.000131560 0.000047491 0.000053365 3 6 0.000103685 0.000025600 -0.000319670 4 6 0.000058294 -0.000053815 0.000050599 5 1 -0.000017700 -0.000001274 0.000053668 6 1 0.000029243 -0.000069740 -0.000024529 7 1 -0.000040599 0.000037193 0.000100103 8 6 0.000008008 0.000024720 0.000038600 9 6 0.000010793 0.000001126 0.000004721 10 6 0.000003759 -0.000004665 0.000000300 11 6 0.000020608 0.000006749 -0.000011074 12 6 -0.000055349 0.000035294 -0.000006934 13 1 0.000022599 -0.000006286 0.000036653 14 1 0.000003056 -0.000003308 -0.000004798 15 1 -0.000003421 0.000001268 0.000000343 16 1 -0.000002729 0.000003118 -0.000000954 17 1 -0.000002221 -0.000000219 -0.000001809 18 1 0.000033472 0.000129128 0.000049003 19 1 -0.000084940 -0.000014675 -0.000015238 20 35 0.000188147 -0.000182709 -0.000035248 21 1 -0.000093111 0.000033959 0.000080301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319670 RMS 0.000068508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000288806 RMS 0.000060196 Search for a local minimum. Step number 2 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.56D-05 DEPred=-1.72D-05 R= 9.04D-01 TightC=F SS= 1.41D+00 RLast= 8.18D-02 DXNew= 5.0454D-01 2.4532D-01 Trust test= 9.04D-01 RLast= 8.18D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00313 0.00412 0.00770 0.01579 0.02139 Eigenvalues --- 0.02172 0.02182 0.02197 0.02203 0.02211 Eigenvalues --- 0.02217 0.02224 0.03817 0.04712 0.04922 Eigenvalues --- 0.05400 0.05548 0.05570 0.08256 0.11290 Eigenvalues --- 0.12071 0.13203 0.15994 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16072 Eigenvalues --- 0.18686 0.21998 0.22000 0.22270 0.23258 Eigenvalues --- 0.23477 0.25009 0.29121 0.29873 0.32411 Eigenvalues --- 0.34445 0.34588 0.34595 0.34638 0.34683 Eigenvalues --- 0.35130 0.35455 0.35566 0.35575 0.35584 Eigenvalues --- 0.35601 0.42428 0.42536 0.46366 0.46594 Eigenvalues --- 0.47173 0.47489 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-3.33265819D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04030 -0.04030 Iteration 1 RMS(Cart)= 0.00204340 RMS(Int)= 0.00000375 Iteration 2 RMS(Cart)= 0.00000411 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83402 -0.00001 0.00000 -0.00002 -0.00002 2.83400 R2 2.63767 -0.00005 -0.00000 -0.00010 -0.00010 2.63757 R3 2.64198 -0.00001 -0.00000 -0.00002 -0.00002 2.64197 R4 2.88222 0.00003 0.00000 0.00008 0.00008 2.88230 R5 3.84317 -0.00025 -0.00000 -0.00175 -0.00175 3.84142 R6 2.05481 0.00005 -0.00000 0.00014 0.00014 2.05495 R7 2.89771 0.00005 -0.00000 0.00016 0.00016 2.89787 R8 2.06371 0.00011 -0.00000 0.00027 0.00027 2.06398 R9 2.06268 -0.00000 0.00000 -0.00001 -0.00001 2.06267 R10 2.06348 0.00001 0.00000 0.00003 0.00003 2.06351 R11 2.06589 0.00003 0.00000 0.00009 0.00009 2.06598 R12 2.06266 -0.00011 -0.00000 -0.00028 -0.00028 2.06238 R13 2.62904 0.00001 -0.00000 0.00001 0.00001 2.62906 R14 2.04942 0.00000 -0.00000 0.00000 0.00000 2.04942 R15 2.62581 0.00001 0.00000 0.00003 0.00003 2.62584 R16 2.04752 -0.00000 -0.00000 -0.00000 -0.00000 2.04752 R17 2.63248 0.00000 -0.00000 0.00001 0.00001 2.63249 R18 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R19 2.62280 0.00000 -0.00000 0.00001 0.00001 2.62280 R20 2.04765 0.00000 -0.00000 0.00000 0.00000 2.04765 R21 2.04714 0.00003 0.00000 0.00007 0.00007 2.04720 A1 2.08569 0.00005 0.00000 0.00021 0.00021 2.08590 A2 2.12738 -0.00008 -0.00000 -0.00030 -0.00030 2.12708 A3 2.06996 0.00003 0.00000 0.00009 0.00009 2.07006 A4 2.03366 0.00009 0.00001 0.00036 0.00037 2.03402 A5 1.90921 0.00004 0.00008 -0.00019 -0.00011 1.90910 A6 1.91572 0.00001 -0.00009 0.00083 0.00074 1.91645 A7 1.89208 -0.00017 0.00005 -0.00123 -0.00118 1.89089 A8 1.92235 0.00002 -0.00005 0.00057 0.00052 1.92287 A9 1.77250 0.00000 0.00001 -0.00050 -0.00049 1.77201 A10 1.95376 0.00029 -0.00001 0.00134 0.00134 1.95509 A11 1.91626 -0.00005 -0.00005 0.00061 0.00055 1.91682 A12 1.89437 -0.00018 0.00006 -0.00176 -0.00170 1.89267 A13 1.92144 -0.00003 -0.00010 0.00085 0.00075 1.92219 A14 1.91577 -0.00008 0.00011 -0.00076 -0.00066 1.91511 A15 1.85967 0.00004 -0.00000 -0.00041 -0.00041 1.85926 A16 1.92268 -0.00004 0.00000 -0.00026 -0.00026 1.92242 A17 1.94163 0.00012 -0.00000 0.00067 0.00067 1.94230 A18 1.95034 -0.00006 -0.00000 -0.00033 -0.00034 1.95000 A19 1.87907 -0.00004 -0.00000 -0.00019 -0.00019 1.87888 A20 1.88430 0.00005 0.00000 0.00022 0.00022 1.88452 A21 1.88329 -0.00003 0.00000 -0.00011 -0.00010 1.88318 A22 2.10987 -0.00002 -0.00000 -0.00011 -0.00011 2.10976 A23 2.08462 0.00002 0.00000 0.00007 0.00008 2.08470 A24 2.08869 0.00001 -0.00000 0.00003 0.00003 2.08873 A25 2.09433 0.00001 0.00000 0.00005 0.00005 2.09439 A26 2.09102 -0.00000 0.00000 -0.00001 -0.00001 2.09100 A27 2.09783 -0.00001 -0.00000 -0.00004 -0.00004 2.09779 A28 2.08768 0.00000 0.00000 0.00003 0.00003 2.08771 A29 2.09839 -0.00000 0.00000 -0.00002 -0.00002 2.09837 A30 2.09711 -0.00000 -0.00000 -0.00001 -0.00001 2.09710 A31 2.09918 -0.00002 -0.00000 -0.00009 -0.00010 2.09909 A32 2.09448 0.00001 0.00000 0.00003 0.00003 2.09451 A33 2.08952 0.00002 0.00000 0.00007 0.00007 2.08959 A34 2.10532 0.00001 0.00000 0.00003 0.00003 2.10535 A35 2.09201 -0.00003 -0.00001 -0.00017 -0.00018 2.09183 A36 2.08569 0.00003 0.00000 0.00016 0.00016 2.08585 D1 2.25679 0.00008 -0.00010 0.00056 0.00046 2.25725 D2 -1.87351 -0.00006 0.00004 -0.00099 -0.00095 -1.87446 D3 0.05713 -0.00003 0.00004 -0.00124 -0.00120 0.05593 D4 -0.86583 0.00007 -0.00011 0.00032 0.00022 -0.86561 D5 1.28705 -0.00006 0.00003 -0.00122 -0.00119 1.28586 D6 -3.06549 -0.00003 0.00003 -0.00148 -0.00145 -3.06694 D7 -3.11587 0.00000 -0.00002 0.00009 0.00008 -3.11580 D8 0.02660 0.00000 -0.00001 -0.00006 -0.00007 0.02652 D9 0.00737 0.00001 -0.00001 0.00031 0.00031 0.00768 D10 -3.13334 0.00000 -0.00001 0.00016 0.00016 -3.13318 D11 3.11748 -0.00001 0.00002 -0.00019 -0.00017 3.11731 D12 -0.04363 0.00001 0.00002 0.00051 0.00053 -0.04310 D13 -0.00531 -0.00001 0.00001 -0.00042 -0.00042 -0.00572 D14 3.11677 0.00001 0.00001 0.00028 0.00028 3.11706 D15 -1.11955 -0.00010 0.00130 -0.00203 -0.00073 -1.12028 D16 1.01998 0.00002 0.00113 0.00040 0.00154 1.02152 D17 3.04641 -0.00007 0.00114 -0.00075 0.00039 3.04681 D18 3.00193 -0.00007 0.00115 -0.00103 0.00012 3.00205 D19 -1.14173 0.00005 0.00098 0.00140 0.00239 -1.13934 D20 0.88470 -0.00004 0.00099 0.00026 0.00124 0.88595 D21 1.07679 0.00001 0.00114 -0.00009 0.00105 1.07784 D22 -3.06687 0.00012 0.00097 0.00234 0.00331 -3.06355 D23 -1.04044 0.00004 0.00097 0.00120 0.00217 -1.03826 D24 -3.11691 0.00007 -0.00007 0.00485 0.00477 -3.11213 D25 -1.03453 0.00008 -0.00008 0.00487 0.00479 -1.02974 D26 1.07171 0.00008 -0.00007 0.00497 0.00489 1.07660 D27 1.02969 -0.00003 0.00007 0.00255 0.00261 1.03230 D28 3.11207 -0.00003 0.00007 0.00256 0.00263 3.11470 D29 -1.06488 -0.00003 0.00007 0.00266 0.00273 -1.06215 D30 -1.01208 -0.00001 0.00007 0.00299 0.00306 -1.00902 D31 1.07030 -0.00001 0.00007 0.00301 0.00307 1.07338 D32 -3.10665 -0.00000 0.00007 0.00311 0.00317 -3.10347 D33 -0.00430 -0.00000 -0.00000 -0.00008 -0.00008 -0.00438 D34 3.13954 -0.00000 0.00000 -0.00005 -0.00005 3.13950 D35 3.13641 0.00000 -0.00000 0.00007 0.00007 3.13648 D36 -0.00293 0.00000 0.00000 0.00010 0.00010 -0.00282 D37 -0.00096 -0.00000 0.00001 -0.00006 -0.00005 -0.00101 D38 -3.13896 -0.00000 0.00000 0.00001 0.00001 -3.13895 D39 3.13837 -0.00000 0.00000 -0.00008 -0.00008 3.13829 D40 0.00037 -0.00000 -0.00000 -0.00002 -0.00002 0.00035 D41 0.00300 -0.00000 -0.00000 -0.00005 -0.00006 0.00294 D42 -3.13433 -0.00000 -0.00000 -0.00008 -0.00008 -3.13441 D43 3.14100 -0.00000 0.00000 -0.00012 -0.00012 3.14089 D44 0.00368 -0.00000 -0.00000 -0.00014 -0.00014 0.00353 D45 0.00018 0.00001 -0.00000 0.00030 0.00029 0.00048 D46 -3.12197 -0.00001 -0.00000 -0.00040 -0.00040 -3.12237 D47 3.13752 0.00001 -0.00000 0.00032 0.00032 3.13784 D48 0.01537 -0.00001 -0.00000 -0.00037 -0.00037 0.01500 Item Value Threshold Converged? Maximum Force 0.000289 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.011952 0.001800 NO RMS Displacement 0.002043 0.001200 NO Predicted change in Energy=-1.667477D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001809 -0.000137 0.004115 2 6 0 -0.005493 0.005271 1.503790 3 6 0 1.357302 -0.002263 2.188710 4 6 0 2.139557 -1.288870 1.898368 5 1 0 3.095317 -1.275167 2.426306 6 1 0 1.588828 -2.172167 2.232618 7 1 0 2.345002 -1.405032 0.832830 8 6 0 -0.776821 -0.936463 -0.681996 9 6 0 -0.771077 -0.986839 -2.072309 10 6 0 0.009313 -0.094023 -2.796653 11 6 0 0.781929 0.848995 -2.122571 12 6 0 0.776169 0.895635 -0.735439 13 1 0 1.367694 1.645574 -0.224262 14 1 0 1.387664 1.552590 -2.681287 15 1 0 0.014688 -0.128362 -3.879519 16 1 0 -1.377949 -1.722141 -2.587096 17 1 0 -1.391518 -1.632694 -0.122032 18 1 0 1.935566 0.868728 1.872625 19 1 0 1.203682 0.100728 3.264445 20 35 0 -1.047323 1.618617 2.170084 21 1 0 -0.615638 -0.815343 1.873693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499690 0.000000 3 C 2.572867 1.525248 0.000000 4 C 3.135997 2.536086 1.533486 0.000000 5 H 4.133389 3.479308 2.167356 1.091963 0.000000 6 H 3.494863 2.795404 2.182662 1.093270 1.763983 7 H 2.857976 2.822051 2.186715 1.091363 1.766070 8 C 1.395743 2.501894 3.697048 3.909953 4.976919 9 C 2.424229 3.789312 4.863709 4.932473 5.938827 10 C 2.802362 4.301614 5.165204 5.292336 6.180439 11 C 2.420343 3.805574 4.432024 4.752007 5.527758 12 C 1.398069 2.533355 3.113612 3.683453 4.481904 13 H 2.153151 2.749982 2.921970 3.703011 4.305917 14 H 3.398967 4.674393 5.112275 5.441735 6.082746 15 H 3.885785 5.385006 6.216262 6.264649 7.111179 16 H 3.401975 4.647897 5.766100 5.716640 6.733803 17 H 2.147661 2.692080 3.943836 4.082735 5.172383 18 H 2.828371 2.156225 1.092211 2.167373 2.499574 19 H 3.477519 2.138018 1.091519 2.161715 2.484723 20 Br 2.899119 2.032792 2.899969 4.322443 5.059753 21 H 2.129947 1.087435 2.157042 2.795700 3.779949 6 7 8 9 10 6 H 0.000000 7 H 1.766268 0.000000 8 C 3.951991 3.501433 0.000000 9 C 5.050400 4.280732 1.391237 0.000000 10 C 5.666314 4.510802 2.408212 1.389534 0.000000 11 C 5.361546 4.032150 2.773593 2.405128 1.393055 12 C 4.345248 3.195900 2.402336 2.779370 2.411658 13 H 4.545361 3.373244 3.387533 3.862540 3.389482 14 H 6.169339 4.691806 3.857142 3.388174 2.150464 15 H 6.634250 5.409851 3.391706 2.149516 1.083424 16 H 5.677494 5.065256 2.146637 1.083499 2.149228 17 H 3.836387 3.863312 1.084505 2.146079 3.388722 18 H 3.081699 2.533535 4.140272 5.131428 5.141935 19 H 2.525679 3.079396 4.535698 5.793394 6.180724 20 Br 4.617710 4.736937 3.838746 4.986242 5.358926 21 H 2.613325 3.193200 2.563630 3.952784 4.766865 11 12 13 14 15 11 C 0.000000 12 C 1.387928 0.000000 13 H 2.140382 1.083334 0.000000 14 H 1.083571 2.142858 2.458864 0.000000 15 H 2.151918 3.393179 4.282333 2.479198 0.000000 16 H 3.389926 3.862850 4.946013 4.287349 2.479905 17 H 3.858084 3.386382 4.286111 4.941627 4.284757 18 H 4.158468 2.854281 2.307142 4.637453 6.145822 19 H 5.455064 4.100453 3.818970 6.123192 7.245855 20 Br 4.729204 3.505694 3.400872 5.428566 6.385727 21 H 4.548994 3.416452 3.793565 5.510733 5.828268 16 17 18 19 20 16 H 0.000000 17 H 2.466724 0.000000 18 H 6.130343 4.615762 0.000000 19 H 6.650429 4.605219 1.750041 0.000000 20 Br 5.822435 3.992905 3.090056 2.927223 0.000000 21 H 4.615414 2.291936 3.056917 2.466435 2.489651 21 21 H 0.000000 Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 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 -0.719535 0.113318 -0.179782 2 6 0 0.697224 0.541008 -0.422567 3 6 0 1.174770 1.777376 0.332235 4 6 0 0.408269 3.037995 -0.085972 5 1 0 0.793935 3.907765 0.449888 6 1 0 0.518033 3.232471 -1.156191 7 1 0 -0.657770 2.953566 0.131986 8 6 0 -1.561292 -0.126452 -1.267005 9 6 0 -2.889023 -0.494705 -1.074499 10 6 0 -3.391833 -0.633299 0.213437 11 6 0 -2.559065 -0.402732 1.306112 12 6 0 -1.235485 -0.033230 1.111308 13 1 0 -0.593908 0.125558 1.969666 14 1 0 -2.942755 -0.515477 2.313185 15 1 0 -4.424555 -0.922294 0.367628 16 1 0 -3.527616 -0.674725 -1.931098 17 1 0 -1.173057 -0.024444 -2.274487 18 1 0 1.074983 1.616227 1.407873 19 1 0 2.240041 1.911761 0.135889 20 35 0 1.950893 -0.998577 0.013589 21 1 0 0.867219 0.664124 -1.489553 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3415945 0.5998247 0.4930757 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 741.8369814093 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+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= 362 RedAO= T EigKep= 2.28D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272943/Gau-342246.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000050 -0.000082 0.000473 Ang= -0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 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) = -2923.83701013 A.U. after 9 cycles NFock= 9 Conv=0.15D-08 -V/T= 2.0015 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 -0.000033416 -0.000037227 -0.000023456 2 6 -0.000052933 0.000048498 -0.000010084 3 6 0.000061060 -0.000092714 -0.000059490 4 6 0.000011940 0.000038634 0.000016476 5 1 -0.000013107 0.000006715 0.000019498 6 1 -0.000000107 -0.000002098 -0.000009434 7 1 -0.000006152 -0.000007852 -0.000003127 8 6 0.000018047 0.000004154 0.000019967 9 6 0.000004904 0.000007422 -0.000012602 10 6 -0.000008392 -0.000008968 0.000003675 11 6 0.000005180 0.000006310 0.000006875 12 6 0.000016811 0.000005889 -0.000005579 13 1 0.000000982 -0.000006012 0.000007856 14 1 -0.000000870 -0.000001601 -0.000001723 15 1 -0.000001711 -0.000002361 0.000000074 16 1 -0.000002640 0.000001984 -0.000001647 17 1 -0.000000794 0.000000231 -0.000000315 18 1 -0.000013752 0.000003274 0.000001019 19 1 -0.000010490 0.000010657 0.000027543 20 35 0.000000585 0.000034925 0.000026540 21 1 0.000024856 -0.000009861 -0.000002064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092714 RMS 0.000022692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080147 RMS 0.000014501 Search for a local minimum. Step number 3 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.72D-06 DEPred=-1.67D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-02 DXNew= 5.0454D-01 3.8788D-02 Trust test= 1.03D+00 RLast= 1.29D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00284 0.00418 0.00768 0.01583 0.02138 Eigenvalues --- 0.02173 0.02184 0.02198 0.02203 0.02211 Eigenvalues --- 0.02217 0.02224 0.03742 0.04784 0.05015 Eigenvalues --- 0.05404 0.05562 0.05597 0.08174 0.11218 Eigenvalues --- 0.12091 0.14018 0.15760 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16212 Eigenvalues --- 0.18156 0.20922 0.22000 0.22000 0.23251 Eigenvalues --- 0.23464 0.24893 0.29344 0.29866 0.32416 Eigenvalues --- 0.34447 0.34566 0.34589 0.34609 0.34906 Eigenvalues --- 0.35233 0.35455 0.35566 0.35575 0.35584 Eigenvalues --- 0.35608 0.42413 0.42536 0.46351 0.46591 Eigenvalues --- 0.47181 0.47493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.13737122D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.33428 -0.32932 -0.00496 Iteration 1 RMS(Cart)= 0.00066692 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83400 0.00001 -0.00001 0.00003 0.00002 2.83403 R2 2.63757 -0.00002 -0.00003 -0.00002 -0.00005 2.63752 R3 2.64197 0.00000 -0.00001 0.00001 0.00001 2.64198 R4 2.88230 0.00002 0.00003 0.00007 0.00010 2.88240 R5 3.84142 0.00004 -0.00058 0.00078 0.00019 3.84161 R6 2.05495 -0.00001 0.00005 -0.00006 -0.00001 2.05494 R7 2.89787 -0.00004 0.00005 -0.00020 -0.00014 2.89773 R8 2.06398 -0.00001 0.00009 -0.00009 0.00000 2.06398 R9 2.06267 0.00003 -0.00000 0.00010 0.00010 2.06277 R10 2.06351 -0.00000 0.00001 -0.00001 -0.00000 2.06351 R11 2.06598 -0.00000 0.00003 -0.00003 -0.00000 2.06598 R12 2.06238 0.00000 -0.00010 0.00009 -0.00001 2.06237 R13 2.62906 0.00001 0.00000 0.00002 0.00003 2.62908 R14 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R15 2.62584 -0.00001 0.00001 -0.00003 -0.00002 2.62582 R16 2.04752 0.00000 -0.00000 0.00000 0.00000 2.04752 R17 2.63249 0.00001 0.00000 0.00002 0.00002 2.63251 R18 2.04738 0.00000 -0.00000 0.00000 0.00000 2.04738 R19 2.62280 -0.00000 0.00000 -0.00001 -0.00001 2.62279 R20 2.04765 -0.00000 0.00000 -0.00000 -0.00000 2.04765 R21 2.04720 0.00000 0.00002 -0.00002 0.00000 2.04721 A1 2.08590 0.00002 0.00007 0.00004 0.00011 2.08601 A2 2.12708 -0.00003 -0.00010 -0.00006 -0.00016 2.12692 A3 2.07006 0.00001 0.00003 0.00001 0.00004 2.07010 A4 2.03402 -0.00000 0.00012 -0.00014 -0.00002 2.03401 A5 1.90910 0.00003 -0.00003 0.00029 0.00027 1.90937 A6 1.91645 0.00000 0.00024 -0.00025 -0.00002 1.91644 A7 1.89089 -0.00003 -0.00039 0.00018 -0.00021 1.89068 A8 1.92287 -0.00001 0.00017 -0.00036 -0.00020 1.92268 A9 1.77201 0.00001 -0.00016 0.00037 0.00021 1.77222 A10 1.95509 0.00008 0.00045 0.00009 0.00054 1.95563 A11 1.91682 -0.00003 0.00018 -0.00028 -0.00011 1.91671 A12 1.89267 -0.00003 -0.00056 0.00021 -0.00035 1.89232 A13 1.92219 -0.00002 0.00024 -0.00016 0.00007 1.92226 A14 1.91511 -0.00002 -0.00021 0.00015 -0.00006 1.91506 A15 1.85926 0.00001 -0.00014 -0.00000 -0.00014 1.85913 A16 1.92242 -0.00003 -0.00009 -0.00011 -0.00020 1.92222 A17 1.94230 0.00001 0.00022 -0.00015 0.00007 1.94237 A18 1.95000 0.00001 -0.00011 0.00017 0.00006 1.95006 A19 1.87888 0.00000 -0.00006 0.00003 -0.00003 1.87885 A20 1.88452 0.00002 0.00007 0.00010 0.00018 1.88470 A21 1.88318 -0.00001 -0.00003 -0.00004 -0.00007 1.88311 A22 2.10976 -0.00001 -0.00004 -0.00000 -0.00004 2.10972 A23 2.08470 0.00000 0.00003 0.00000 0.00003 2.08473 A24 2.08873 0.00000 0.00001 -0.00000 0.00001 2.08874 A25 2.09439 0.00000 0.00002 -0.00001 0.00001 2.09440 A26 2.09100 0.00000 -0.00000 0.00001 0.00001 2.09102 A27 2.09779 -0.00000 -0.00001 -0.00001 -0.00002 2.09777 A28 2.08771 0.00000 0.00001 0.00001 0.00002 2.08772 A29 2.09837 -0.00000 -0.00001 -0.00002 -0.00002 2.09835 A30 2.09710 0.00000 -0.00000 0.00001 0.00001 2.09711 A31 2.09909 -0.00000 -0.00003 0.00000 -0.00003 2.09906 A32 2.09451 0.00000 0.00001 -0.00001 0.00000 2.09451 A33 2.08959 0.00000 0.00002 0.00000 0.00003 2.08961 A34 2.10535 -0.00000 0.00001 -0.00001 -0.00000 2.10535 A35 2.09183 -0.00001 -0.00006 -0.00002 -0.00008 2.09176 A36 2.08585 0.00001 0.00006 0.00003 0.00008 2.08593 D1 2.25725 -0.00000 0.00014 -0.00064 -0.00050 2.25675 D2 -1.87446 -0.00002 -0.00031 -0.00026 -0.00058 -1.87504 D3 0.05593 0.00001 -0.00040 0.00020 -0.00020 0.05573 D4 -0.86561 0.00000 0.00006 -0.00027 -0.00021 -0.86582 D5 1.28586 -0.00002 -0.00040 0.00011 -0.00029 1.28557 D6 -3.06694 0.00002 -0.00048 0.00057 0.00009 -3.06685 D7 -3.11580 0.00000 0.00002 0.00001 0.00004 -3.11576 D8 0.02652 0.00000 -0.00003 0.00013 0.00010 0.02663 D9 0.00768 -0.00000 0.00010 -0.00035 -0.00025 0.00743 D10 -3.13318 -0.00000 0.00005 -0.00023 -0.00018 -3.13336 D11 3.11731 0.00000 -0.00006 0.00002 -0.00003 3.11728 D12 -0.04310 -0.00000 0.00018 -0.00022 -0.00005 -0.04315 D13 -0.00572 0.00000 -0.00014 0.00039 0.00026 -0.00547 D14 3.11706 0.00000 0.00010 0.00015 0.00024 3.11730 D15 -1.12028 0.00001 -0.00008 0.00058 0.00050 -1.11978 D16 1.02152 0.00002 0.00065 0.00023 0.00089 1.02241 D17 3.04681 -0.00000 0.00027 0.00020 0.00047 3.04727 D18 3.00205 -0.00001 0.00018 0.00015 0.00033 3.00238 D19 -1.13934 0.00001 0.00092 -0.00020 0.00072 -1.13862 D20 0.88595 -0.00002 0.00054 -0.00024 0.00030 0.88624 D21 1.07784 -0.00000 0.00049 -0.00020 0.00029 1.07813 D22 -3.06355 0.00001 0.00123 -0.00055 0.00067 -3.06288 D23 -1.03826 -0.00001 0.00085 -0.00059 0.00025 -1.03801 D24 -3.11213 0.00001 0.00159 0.00015 0.00174 -3.11039 D25 -1.02974 0.00000 0.00159 0.00002 0.00161 -1.02812 D26 1.07660 0.00000 0.00163 -0.00002 0.00161 1.07821 D27 1.03230 0.00000 0.00088 0.00057 0.00145 1.03375 D28 3.11470 -0.00000 0.00089 0.00044 0.00132 3.11602 D29 -1.06215 -0.00000 0.00092 0.00040 0.00132 -1.06083 D30 -1.00902 0.00001 0.00103 0.00058 0.00161 -1.00741 D31 1.07338 0.00000 0.00104 0.00045 0.00149 1.07486 D32 -3.10347 0.00000 0.00107 0.00041 0.00148 -3.10199 D33 -0.00438 0.00000 -0.00003 0.00012 0.00009 -0.00429 D34 3.13950 0.00000 -0.00002 0.00013 0.00011 3.13961 D35 3.13648 0.00000 0.00002 -0.00000 0.00002 3.13651 D36 -0.00282 0.00000 0.00003 0.00001 0.00004 -0.00278 D37 -0.00101 0.00000 -0.00002 0.00008 0.00006 -0.00095 D38 -3.13895 0.00000 0.00000 0.00000 0.00001 -3.13894 D39 3.13829 0.00000 -0.00003 0.00007 0.00004 3.13833 D40 0.00035 -0.00000 -0.00001 -0.00001 -0.00001 0.00033 D41 0.00294 -0.00000 -0.00002 -0.00003 -0.00005 0.00289 D42 -3.13441 -0.00000 -0.00003 -0.00003 -0.00006 -3.13447 D43 3.14089 0.00000 -0.00004 0.00004 0.00000 3.14089 D44 0.00353 0.00000 -0.00005 0.00005 -0.00000 0.00353 D45 0.00048 -0.00000 0.00010 -0.00021 -0.00011 0.00037 D46 -3.12237 -0.00000 -0.00013 0.00004 -0.00009 -3.12246 D47 3.13784 -0.00000 0.00011 -0.00021 -0.00010 3.13774 D48 0.01500 -0.00000 -0.00012 0.00004 -0.00009 0.01491 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003626 0.001800 NO RMS Displacement 0.000667 0.001200 YES Predicted change in Energy=-1.068677D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002095 -0.000100 0.004069 2 6 0 -0.005656 0.005496 1.503757 3 6 0 1.357249 -0.002470 2.188567 4 6 0 2.139864 -1.288766 1.898213 5 1 0 3.094733 -1.275442 2.427769 6 1 0 1.588672 -2.172400 2.230799 7 1 0 2.346921 -1.404004 0.832891 8 6 0 -0.776984 -0.936530 -0.681983 9 6 0 -0.771182 -0.986948 -2.072307 10 6 0 0.009214 -0.094153 -2.796655 11 6 0 0.781863 0.848868 -2.122597 12 6 0 0.776053 0.895542 -0.735472 13 1 0 1.367632 1.645384 -0.224211 14 1 0 1.387643 1.552408 -2.681333 15 1 0 0.014605 -0.128551 -3.879520 16 1 0 -1.378033 -1.722260 -2.587109 17 1 0 -1.391674 -1.632765 -0.122015 18 1 0 1.935379 0.868778 1.872943 19 1 0 1.203366 0.100249 3.264343 20 35 0 -1.046656 1.619329 2.170481 21 1 0 -0.615835 -0.815027 1.873792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499703 0.000000 3 C 2.572907 1.525299 0.000000 4 C 3.136308 2.536525 1.533411 0.000000 5 H 4.134145 3.479512 2.167146 1.091962 0.000000 6 H 3.493959 2.795299 2.182644 1.093269 1.763959 7 H 2.859330 2.823361 2.186688 1.091358 1.766178 8 C 1.395716 2.501964 3.696956 3.910177 4.977510 9 C 2.424191 3.789355 4.863586 4.932576 5.939630 10 C 2.802325 4.301592 5.165079 5.292310 6.181462 11 C 2.420340 3.805511 4.431928 4.751901 5.528824 12 C 1.398073 2.533259 3.113554 3.683406 4.482805 13 H 2.153109 2.749732 2.921819 3.702736 4.306633 14 H 3.398975 4.674312 5.112191 5.441538 6.083897 15 H 3.885748 5.384984 6.216129 6.264584 7.112273 16 H 3.401948 4.647983 5.765981 5.716785 6.734559 17 H 2.147656 2.692226 3.943759 4.083065 5.172710 18 H 2.828682 2.156194 1.092211 2.167359 2.499922 19 H 3.477440 2.137843 1.091570 2.161643 2.483878 20 Br 2.899482 2.032894 2.899882 4.322621 5.059347 21 H 2.129941 1.087429 2.156940 2.796230 3.779839 6 7 8 9 10 6 H 0.000000 7 H 1.766216 0.000000 8 C 3.950696 3.503164 0.000000 9 C 5.048854 4.282135 1.391250 0.000000 10 C 5.664723 4.511561 2.408224 1.389525 0.000000 11 C 5.360136 4.032338 2.773630 2.405140 1.393065 12 C 4.344120 3.196139 2.402348 2.779358 2.411641 13 H 4.544381 3.372719 3.387509 3.862533 3.389507 14 H 6.167953 4.691520 3.857178 3.388181 2.150472 15 H 6.632571 5.410480 3.391708 2.149494 1.083424 16 H 5.675932 5.066850 2.146657 1.083500 2.149208 17 H 3.835284 3.865394 1.084505 2.146096 3.388733 18 H 3.081725 2.533104 4.140495 5.131685 5.142227 19 H 2.526184 3.079359 4.535437 5.793157 6.180573 20 Br 4.617986 4.737726 3.839491 4.986965 5.359414 21 H 2.613382 3.195042 2.563732 3.952896 4.766909 11 12 13 14 15 11 C 0.000000 12 C 1.387922 0.000000 13 H 2.140429 1.083336 0.000000 14 H 1.083570 2.142869 2.458962 0.000000 15 H 2.151931 3.393170 4.282384 2.479215 0.000000 16 H 3.389930 3.862840 4.946008 4.287341 2.479854 17 H 3.858121 3.386400 4.286079 4.941664 4.284755 18 H 4.158767 2.854573 2.307273 4.637757 6.146126 19 H 5.455018 4.100440 3.818956 6.123216 7.245707 20 Br 4.729441 3.505809 3.400590 5.428663 6.386225 21 H 4.548982 3.416381 3.793333 5.510702 5.828319 16 17 18 19 20 16 H 0.000000 17 H 2.466756 0.000000 18 H 6.130599 4.615936 0.000000 19 H 6.650162 4.604888 1.749992 0.000000 20 Br 5.823289 3.993832 3.089399 2.926898 0.000000 21 H 4.615589 2.292132 3.056778 2.465938 2.489923 21 21 H 0.000000 Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 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 -0.719729 0.113034 -0.180013 2 6 0 0.697015 0.540812 -0.422811 3 6 0 1.174440 1.777339 0.331910 4 6 0 0.407842 3.038107 -0.085389 5 1 0 0.795117 3.907790 0.449449 6 1 0 0.515740 3.232180 -1.155870 7 1 0 -0.657852 2.954342 0.134482 8 6 0 -1.561716 -0.126362 -1.267107 9 6 0 -2.889422 -0.494636 -1.074370 10 6 0 -3.391947 -0.633505 0.213638 11 6 0 -2.558965 -0.403127 1.306202 12 6 0 -1.235432 -0.033598 1.111171 13 1 0 -0.593622 0.125152 1.969365 14 1 0 -2.942464 -0.516038 2.313328 15 1 0 -4.424642 -0.922521 0.367967 16 1 0 -3.528222 -0.674478 -1.930854 17 1 0 -1.173711 -0.024119 -2.274653 18 1 0 1.075433 1.615839 1.407568 19 1 0 2.239647 1.911773 0.134973 20 35 0 1.951290 -0.998355 0.013561 21 1 0 0.866921 0.664118 -1.489783 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3416778 0.5997166 0.4930122 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 741.8129143252 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+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= 362 RedAO= T EigKep= 2.28D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272943/Gau-342246.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000044 -0.000035 -0.000050 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) = -2923.83701022 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0015 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 -0.000001657 -0.000012901 0.000007495 2 6 -0.000015427 0.000004389 -0.000016299 3 6 0.000019250 -0.000018326 0.000011098 4 6 -0.000009436 0.000022190 0.000000148 5 1 -0.000004617 0.000001314 0.000001830 6 1 -0.000002904 -0.000002806 -0.000001852 7 1 0.000000144 -0.000007413 -0.000005104 8 6 -0.000001183 0.000006215 0.000010538 9 6 0.000002968 0.000002173 -0.000007628 10 6 -0.000004162 -0.000006421 0.000002713 11 6 0.000005105 0.000002992 0.000007003 12 6 0.000005715 0.000010258 -0.000010001 13 1 -0.000001436 -0.000001646 -0.000000393 14 1 0.000001007 -0.000002176 -0.000001523 15 1 -0.000001534 -0.000000143 -0.000000151 16 1 -0.000001154 0.000000694 0.000000740 17 1 -0.000002498 0.000002412 0.000000129 18 1 -0.000000773 -0.000002667 -0.000002731 19 1 0.000004793 0.000004860 0.000005288 20 35 0.000009665 -0.000004391 -0.000001936 21 1 -0.000001866 0.000001395 0.000000636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022190 RMS 0.000007059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020637 RMS 0.000003696 Search for a local minimum. Step number 4 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.13D-08 DEPred=-1.07D-07 R= 7.61D-01 Trust test= 7.61D-01 RLast= 5.03D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00265 0.00421 0.00758 0.01590 0.02165 Eigenvalues --- 0.02173 0.02185 0.02198 0.02203 0.02211 Eigenvalues --- 0.02218 0.02223 0.03907 0.04760 0.04999 Eigenvalues --- 0.05403 0.05549 0.05566 0.08191 0.11141 Eigenvalues --- 0.12114 0.14142 0.15373 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16025 0.16201 Eigenvalues --- 0.18007 0.21609 0.22000 0.22076 0.23284 Eigenvalues --- 0.23477 0.24859 0.29183 0.29780 0.32524 Eigenvalues --- 0.34444 0.34540 0.34593 0.34633 0.34888 Eigenvalues --- 0.35220 0.35455 0.35566 0.35575 0.35584 Eigenvalues --- 0.35614 0.42428 0.42537 0.46284 0.46609 Eigenvalues --- 0.47135 0.47491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-5.71980141D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09516 -0.07368 -0.02186 0.00038 Iteration 1 RMS(Cart)= 0.00013580 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83403 -0.00001 0.00000 -0.00003 -0.00003 2.83400 R2 2.63752 -0.00001 -0.00001 -0.00001 -0.00002 2.63751 R3 2.64198 0.00001 0.00000 0.00002 0.00002 2.64200 R4 2.88240 0.00001 0.00001 0.00003 0.00004 2.88244 R5 3.84161 -0.00001 -0.00002 -0.00006 -0.00008 3.84154 R6 2.05494 0.00000 0.00000 0.00000 0.00000 2.05495 R7 2.89773 -0.00002 -0.00001 -0.00007 -0.00008 2.89765 R8 2.06398 -0.00000 0.00001 -0.00001 -0.00000 2.06398 R9 2.06277 0.00001 0.00001 0.00001 0.00002 2.06279 R10 2.06351 -0.00000 0.00000 -0.00001 -0.00001 2.06350 R11 2.06598 0.00000 0.00000 0.00000 0.00001 2.06598 R12 2.06237 0.00001 -0.00001 0.00002 0.00001 2.06238 R13 2.62908 0.00000 0.00000 0.00001 0.00001 2.62909 R14 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R15 2.62582 -0.00000 -0.00000 -0.00001 -0.00001 2.62581 R16 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 R17 2.63251 0.00000 0.00000 0.00001 0.00001 2.63252 R18 2.04738 0.00000 -0.00000 0.00000 0.00000 2.04738 R19 2.62279 -0.00001 -0.00000 -0.00001 -0.00001 2.62278 R20 2.04765 -0.00000 -0.00000 -0.00000 -0.00000 2.04765 R21 2.04721 -0.00000 0.00000 -0.00001 -0.00001 2.04720 A1 2.08601 -0.00000 0.00002 -0.00001 0.00000 2.08602 A2 2.12692 -0.00000 -0.00002 0.00001 -0.00002 2.12690 A3 2.07010 0.00000 0.00001 0.00001 0.00001 2.07011 A4 2.03401 -0.00000 0.00001 -0.00003 -0.00002 2.03398 A5 1.90937 0.00000 0.00002 0.00000 0.00002 1.90939 A6 1.91644 0.00000 0.00002 0.00000 0.00002 1.91645 A7 1.89068 -0.00000 -0.00005 0.00000 -0.00005 1.89064 A8 1.92268 0.00000 -0.00001 0.00002 0.00001 1.92269 A9 1.77222 0.00000 0.00001 0.00001 0.00002 1.77225 A10 1.95563 -0.00001 0.00008 -0.00007 0.00001 1.95563 A11 1.91671 -0.00000 0.00000 -0.00005 -0.00004 1.91667 A12 1.89232 0.00001 -0.00007 0.00011 0.00004 1.89237 A13 1.92226 0.00000 0.00002 -0.00005 -0.00002 1.92223 A14 1.91506 0.00000 -0.00002 0.00006 0.00004 1.91510 A15 1.85913 -0.00000 -0.00002 0.00000 -0.00002 1.85911 A16 1.92222 -0.00001 -0.00002 -0.00003 -0.00006 1.92217 A17 1.94237 0.00000 0.00002 -0.00001 0.00001 1.94237 A18 1.95006 0.00001 -0.00000 0.00006 0.00005 1.95012 A19 1.87885 0.00000 -0.00001 0.00001 -0.00000 1.87885 A20 1.88470 0.00000 0.00002 0.00001 0.00003 1.88473 A21 1.88311 -0.00000 -0.00001 -0.00002 -0.00003 1.88308 A22 2.10972 -0.00000 -0.00001 -0.00001 -0.00001 2.10971 A23 2.08473 0.00000 0.00000 0.00001 0.00001 2.08474 A24 2.08874 0.00000 0.00000 -0.00000 0.00000 2.08874 A25 2.09440 0.00000 0.00000 -0.00000 0.00000 2.09440 A26 2.09102 -0.00000 0.00000 -0.00000 0.00000 2.09102 A27 2.09777 -0.00000 -0.00000 0.00000 -0.00000 2.09777 A28 2.08772 0.00000 0.00000 0.00001 0.00001 2.08773 A29 2.09835 -0.00000 -0.00000 -0.00001 -0.00001 2.09834 A30 2.09711 -0.00000 0.00000 -0.00000 -0.00000 2.09711 A31 2.09906 -0.00000 -0.00000 -0.00000 -0.00001 2.09905 A32 2.09451 -0.00000 0.00000 -0.00000 -0.00000 2.09450 A33 2.08961 0.00000 0.00000 0.00001 0.00001 2.08963 A34 2.10535 -0.00000 0.00000 -0.00000 -0.00000 2.10534 A35 2.09176 -0.00000 -0.00001 -0.00000 -0.00001 2.09174 A36 2.08593 0.00000 0.00001 0.00001 0.00002 2.08595 D1 2.25675 0.00000 -0.00004 -0.00010 -0.00014 2.25661 D2 -1.87504 -0.00000 -0.00008 -0.00012 -0.00020 -1.87523 D3 0.05573 -0.00000 -0.00005 -0.00010 -0.00015 0.05558 D4 -0.86582 0.00000 -0.00001 -0.00015 -0.00016 -0.86598 D5 1.28557 -0.00000 -0.00005 -0.00017 -0.00022 1.28535 D6 -3.06685 -0.00000 -0.00002 -0.00015 -0.00017 -3.06702 D7 -3.11576 0.00000 0.00001 0.00007 0.00007 -3.11569 D8 0.02663 0.00000 0.00001 0.00002 0.00003 0.02666 D9 0.00743 0.00000 -0.00002 0.00011 0.00010 0.00753 D10 -3.13336 0.00000 -0.00001 0.00007 0.00005 -3.13331 D11 3.11728 -0.00000 -0.00001 -0.00005 -0.00005 3.11722 D12 -0.04315 -0.00000 0.00001 -0.00005 -0.00005 -0.04319 D13 -0.00547 -0.00000 0.00002 -0.00009 -0.00008 -0.00554 D14 3.11730 -0.00000 0.00003 -0.00010 -0.00007 3.11723 D15 -1.11978 0.00000 0.00002 0.00007 0.00009 -1.11969 D16 1.02241 -0.00000 0.00011 -0.00008 0.00003 1.02244 D17 3.04727 -0.00000 0.00004 -0.00004 0.00001 3.04728 D18 3.00238 0.00000 0.00002 0.00009 0.00011 3.00249 D19 -1.13862 -0.00000 0.00011 -0.00006 0.00005 -1.13857 D20 0.88624 -0.00000 0.00005 -0.00002 0.00003 0.88627 D21 1.07813 0.00000 0.00004 0.00006 0.00010 1.07823 D22 -3.06288 -0.00000 0.00013 -0.00008 0.00004 -3.06283 D23 -1.03801 -0.00000 0.00006 -0.00004 0.00002 -1.03799 D24 -3.11039 -0.00000 0.00027 -0.00007 0.00020 -3.11019 D25 -1.02812 -0.00000 0.00026 -0.00009 0.00017 -1.02796 D26 1.07821 -0.00000 0.00026 -0.00009 0.00017 1.07838 D27 1.03375 0.00000 0.00019 0.00008 0.00027 1.03403 D28 3.11602 0.00000 0.00018 0.00006 0.00024 3.11626 D29 -1.06083 0.00000 0.00018 0.00005 0.00024 -1.06059 D30 -1.00741 0.00000 0.00022 0.00007 0.00028 -1.00712 D31 1.07486 0.00000 0.00021 0.00005 0.00025 1.07511 D32 -3.10199 0.00000 0.00021 0.00004 0.00025 -3.10174 D33 -0.00429 -0.00000 0.00001 -0.00007 -0.00006 -0.00435 D34 3.13961 -0.00000 0.00001 -0.00006 -0.00005 3.13956 D35 3.13651 -0.00000 0.00000 -0.00002 -0.00001 3.13649 D36 -0.00278 -0.00000 0.00001 -0.00001 -0.00000 -0.00278 D37 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D38 -3.13894 0.00000 0.00000 0.00003 0.00004 -3.13891 D39 3.13833 -0.00000 0.00000 -0.00002 -0.00001 3.13832 D40 0.00033 0.00000 -0.00000 0.00002 0.00002 0.00036 D41 0.00289 0.00000 -0.00001 0.00003 0.00002 0.00291 D42 -3.13447 0.00000 -0.00001 0.00003 0.00002 -3.13444 D43 3.14089 -0.00000 -0.00000 -0.00001 -0.00002 3.14087 D44 0.00353 -0.00000 -0.00000 -0.00001 -0.00001 0.00352 D45 0.00037 0.00000 -0.00000 0.00002 0.00002 0.00039 D46 -3.12246 0.00000 -0.00002 0.00003 0.00001 -3.12245 D47 3.13774 0.00000 -0.00000 0.00002 0.00001 3.13775 D48 0.01491 0.00000 -0.00002 0.00002 0.00001 0.01492 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000559 0.001800 YES RMS Displacement 0.000136 0.001200 YES Predicted change in Energy=-5.346986D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4997 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3957 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3981 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5253 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0329 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0874 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5334 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0922 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0916 -DE/DX = 0.0 ! ! R10 R(4,5) 1.092 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0933 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0914 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3912 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0845 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3895 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3931 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3879 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.5196 -DE/DX = 0.0 ! ! A2 A(2,1,12) 121.8636 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.6081 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.54 -DE/DX = 0.0 ! ! A5 A(1,2,20) 109.3989 -DE/DX = 0.0 ! ! A6 A(1,2,21) 109.8037 -DE/DX = 0.0 ! ! A7 A(3,2,20) 108.328 -DE/DX = 0.0 ! ! A8 A(3,2,21) 110.1612 -DE/DX = 0.0 ! ! A9 A(20,2,21) 101.541 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.0493 -DE/DX = 0.0 ! ! A11 A(2,3,18) 109.8195 -DE/DX = 0.0 ! ! A12 A(2,3,19) 108.4221 -DE/DX = 0.0 ! ! A13 A(4,3,18) 110.1372 -DE/DX = 0.0 ! ! A14 A(4,3,19) 109.7246 -DE/DX = 0.0 ! ! A15 A(18,3,19) 106.5201 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.1351 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.2894 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.7305 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.6501 -DE/DX = 0.0 ! ! A20 A(5,4,7) 107.9853 -DE/DX = 0.0 ! ! A21 A(6,4,7) 107.8944 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.8781 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.4462 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.6757 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.0002 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.8064 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.1933 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.6178 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.2264 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.1555 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.2671 -DE/DX = 0.0 ! ! A32 A(10,11,14) 120.0065 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.726 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6275 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.8487 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.515 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 129.3024 -DE/DX = 0.0 ! ! D2 D(8,1,2,20) -107.4316 -DE/DX = 0.0 ! ! D3 D(8,1,2,21) 3.1931 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) -49.608 -DE/DX = 0.0 ! ! D5 D(12,1,2,20) 73.658 -DE/DX = 0.0 ! ! D6 D(12,1,2,21) -175.7173 -DE/DX = 0.0 ! ! D7 D(2,1,8,9) -178.5199 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 1.5256 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.4259 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.5285 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 178.6068 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -2.4721 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.3132 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 178.608 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -64.1585 -DE/DX = 0.0 ! ! D16 D(1,2,3,18) 58.5796 -DE/DX = 0.0 ! ! D17 D(1,2,3,19) 174.5959 -DE/DX = 0.0 ! ! D18 D(20,2,3,4) 172.0237 -DE/DX = 0.0 ! ! D19 D(20,2,3,18) -65.2383 -DE/DX = 0.0 ! ! D20 D(20,2,3,19) 50.778 -DE/DX = 0.0 ! ! D21 D(21,2,3,4) 61.772 -DE/DX = 0.0 ! ! D22 D(21,2,3,18) -175.4899 -DE/DX = 0.0 ! ! D23 D(21,2,3,19) -59.4736 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -178.2125 -DE/DX = 0.0 ! ! D25 D(2,3,4,6) -58.9072 -DE/DX = 0.0 ! ! D26 D(2,3,4,7) 61.7768 -DE/DX = 0.0 ! ! D27 D(18,3,4,5) 59.2298 -DE/DX = 0.0 ! ! D28 D(18,3,4,6) 178.535 -DE/DX = 0.0 ! ! D29 D(18,3,4,7) -60.7809 -DE/DX = 0.0 ! ! D30 D(19,3,4,5) -57.7203 -DE/DX = 0.0 ! ! D31 D(19,3,4,6) 61.585 -DE/DX = 0.0 ! ! D32 D(19,3,4,7) -177.731 -DE/DX = 0.0 ! ! D33 D(1,8,9,10) -0.2458 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) 179.8863 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.7086 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.1593 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) -0.0542 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.8483 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.8132 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) 0.0191 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.1655 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.5918 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) 179.9597 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.2024 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) 0.021 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -178.9037 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.779 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 0.8543 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002095 -0.000100 0.004069 2 6 0 -0.005656 0.005496 1.503757 3 6 0 1.357249 -0.002470 2.188567 4 6 0 2.139864 -1.288766 1.898213 5 1 0 3.094733 -1.275442 2.427769 6 1 0 1.588672 -2.172400 2.230799 7 1 0 2.346921 -1.404004 0.832891 8 6 0 -0.776984 -0.936530 -0.681983 9 6 0 -0.771182 -0.986948 -2.072307 10 6 0 0.009214 -0.094153 -2.796655 11 6 0 0.781863 0.848868 -2.122597 12 6 0 0.776053 0.895542 -0.735472 13 1 0 1.367632 1.645384 -0.224211 14 1 0 1.387643 1.552408 -2.681333 15 1 0 0.014605 -0.128551 -3.879520 16 1 0 -1.378033 -1.722260 -2.587109 17 1 0 -1.391674 -1.632765 -0.122015 18 1 0 1.935379 0.868778 1.872943 19 1 0 1.203366 0.100249 3.264343 20 35 0 -1.046656 1.619329 2.170481 21 1 0 -0.615835 -0.815027 1.873792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499703 0.000000 3 C 2.572907 1.525299 0.000000 4 C 3.136308 2.536525 1.533411 0.000000 5 H 4.134145 3.479512 2.167146 1.091962 0.000000 6 H 3.493959 2.795299 2.182644 1.093269 1.763959 7 H 2.859330 2.823361 2.186688 1.091358 1.766178 8 C 1.395716 2.501964 3.696956 3.910177 4.977510 9 C 2.424191 3.789355 4.863586 4.932576 5.939630 10 C 2.802325 4.301592 5.165079 5.292310 6.181462 11 C 2.420340 3.805511 4.431928 4.751901 5.528824 12 C 1.398073 2.533259 3.113554 3.683406 4.482805 13 H 2.153109 2.749732 2.921819 3.702736 4.306633 14 H 3.398975 4.674312 5.112191 5.441538 6.083897 15 H 3.885748 5.384984 6.216129 6.264584 7.112273 16 H 3.401948 4.647983 5.765981 5.716785 6.734559 17 H 2.147656 2.692226 3.943759 4.083065 5.172710 18 H 2.828682 2.156194 1.092211 2.167359 2.499922 19 H 3.477440 2.137843 1.091570 2.161643 2.483878 20 Br 2.899482 2.032894 2.899882 4.322621 5.059347 21 H 2.129941 1.087429 2.156940 2.796230 3.779839 6 7 8 9 10 6 H 0.000000 7 H 1.766216 0.000000 8 C 3.950696 3.503164 0.000000 9 C 5.048854 4.282135 1.391250 0.000000 10 C 5.664723 4.511561 2.408224 1.389525 0.000000 11 C 5.360136 4.032338 2.773630 2.405140 1.393065 12 C 4.344120 3.196139 2.402348 2.779358 2.411641 13 H 4.544381 3.372719 3.387509 3.862533 3.389507 14 H 6.167953 4.691520 3.857178 3.388181 2.150472 15 H 6.632571 5.410480 3.391708 2.149494 1.083424 16 H 5.675932 5.066850 2.146657 1.083500 2.149208 17 H 3.835284 3.865394 1.084505 2.146096 3.388733 18 H 3.081725 2.533104 4.140495 5.131685 5.142227 19 H 2.526184 3.079359 4.535437 5.793157 6.180573 20 Br 4.617986 4.737726 3.839491 4.986965 5.359414 21 H 2.613382 3.195042 2.563732 3.952896 4.766909 11 12 13 14 15 11 C 0.000000 12 C 1.387922 0.000000 13 H 2.140429 1.083336 0.000000 14 H 1.083570 2.142869 2.458962 0.000000 15 H 2.151931 3.393170 4.282384 2.479215 0.000000 16 H 3.389930 3.862840 4.946008 4.287341 2.479854 17 H 3.858121 3.386400 4.286079 4.941664 4.284755 18 H 4.158767 2.854573 2.307273 4.637757 6.146126 19 H 5.455018 4.100440 3.818956 6.123216 7.245707 20 Br 4.729441 3.505809 3.400590 5.428663 6.386225 21 H 4.548982 3.416381 3.793333 5.510702 5.828319 16 17 18 19 20 16 H 0.000000 17 H 2.466756 0.000000 18 H 6.130599 4.615936 0.000000 19 H 6.650162 4.604888 1.749992 0.000000 20 Br 5.823289 3.993832 3.089399 2.926898 0.000000 21 H 4.615589 2.292132 3.056778 2.465938 2.489923 21 21 H 0.000000 Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 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 -0.719729 0.113034 -0.180013 2 6 0 0.697015 0.540812 -0.422811 3 6 0 1.174440 1.777339 0.331910 4 6 0 0.407842 3.038107 -0.085389 5 1 0 0.795117 3.907790 0.449449 6 1 0 0.515740 3.232180 -1.155870 7 1 0 -0.657852 2.954342 0.134482 8 6 0 -1.561716 -0.126362 -1.267107 9 6 0 -2.889422 -0.494636 -1.074370 10 6 0 -3.391947 -0.633505 0.213638 11 6 0 -2.558965 -0.403127 1.306202 12 6 0 -1.235432 -0.033598 1.111171 13 1 0 -0.593622 0.125152 1.969365 14 1 0 -2.942464 -0.516038 2.313328 15 1 0 -4.424642 -0.922521 0.367967 16 1 0 -3.528222 -0.674478 -1.930854 17 1 0 -1.173711 -0.024119 -2.274653 18 1 0 1.075433 1.615839 1.407568 19 1 0 2.239647 1.911773 0.134973 20 35 0 1.951290 -0.998355 0.013561 21 1 0 0.866921 0.664118 -1.489783 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3416778 0.5997166 0.4930122 ********************************************************************** 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) 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) (A) (A) (A) (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 -- -482.79722 -62.45160 -56.27131 -56.26756 -56.26752 Alpha occ. eigenvalues -- -10.23939 -10.19573 -10.18536 -10.18486 -10.18440 Alpha occ. eigenvalues -- -10.18411 -10.18373 -10.18347 -10.17031 -8.66988 Alpha occ. eigenvalues -- -6.50054 -6.48856 -6.48846 -2.61083 -2.60749 Alpha occ. eigenvalues -- -2.60741 -2.59788 -2.59788 -0.87909 -0.83118 Alpha occ. eigenvalues -- -0.76450 -0.76021 -0.75404 -0.67647 -0.63130 Alpha occ. eigenvalues -- -0.61854 -0.58021 -0.52911 -0.48931 -0.46788 Alpha occ. eigenvalues -- -0.45780 -0.44946 -0.43478 -0.42036 -0.41288 Alpha occ. eigenvalues -- -0.38602 -0.37776 -0.36467 -0.35629 -0.35040 Alpha occ. eigenvalues -- -0.34156 -0.28141 -0.27571 -0.26698 -0.25605 Alpha virt. eigenvalues -- -0.05094 -0.02468 -0.00606 0.00281 0.01161 Alpha virt. eigenvalues -- 0.01313 0.02310 0.03358 0.03384 0.04513 Alpha virt. eigenvalues -- 0.05134 0.05831 0.05998 0.06243 0.06568 Alpha virt. eigenvalues -- 0.07810 0.08758 0.08841 0.09104 0.09955 Alpha virt. eigenvalues -- 0.10273 0.11083 0.11624 0.12062 0.13461 Alpha virt. eigenvalues -- 0.13633 0.13849 0.14532 0.14664 0.15089 Alpha virt. eigenvalues -- 0.15603 0.16559 0.16880 0.17656 0.18003 Alpha virt. eigenvalues -- 0.19116 0.19506 0.19612 0.19948 0.20212 Alpha virt. eigenvalues -- 0.20771 0.21089 0.21417 0.21594 0.22339 Alpha virt. eigenvalues -- 0.22642 0.23368 0.23879 0.24216 0.24724 Alpha virt. eigenvalues -- 0.26040 0.26613 0.26828 0.28068 0.28580 Alpha virt. eigenvalues -- 0.29226 0.31251 0.31860 0.31922 0.32668 Alpha virt. eigenvalues -- 0.33939 0.34594 0.36545 0.38044 0.39419 Alpha virt. eigenvalues -- 0.40300 0.40808 0.41643 0.43761 0.44518 Alpha virt. eigenvalues -- 0.45145 0.47760 0.48638 0.49562 0.50524 Alpha virt. eigenvalues -- 0.51214 0.51368 0.51708 0.52075 0.53662 Alpha virt. eigenvalues -- 0.54067 0.55235 0.55881 0.56642 0.57550 Alpha virt. eigenvalues -- 0.59482 0.61081 0.61234 0.61475 0.62734 Alpha virt. eigenvalues -- 0.63255 0.63561 0.64191 0.64585 0.65539 Alpha virt. eigenvalues -- 0.66080 0.67318 0.67733 0.68252 0.68339 Alpha virt. eigenvalues -- 0.69693 0.70511 0.71547 0.73197 0.74909 Alpha virt. eigenvalues -- 0.75141 0.76631 0.76823 0.77869 0.79176 Alpha virt. eigenvalues -- 0.79826 0.80096 0.80913 0.82232 0.83056 Alpha virt. eigenvalues -- 0.83522 0.84557 0.85655 0.86610 0.89188 Alpha virt. eigenvalues -- 0.91553 0.91909 0.94910 0.96113 0.96762 Alpha virt. eigenvalues -- 0.99216 1.02737 1.04046 1.08588 1.09143 Alpha virt. eigenvalues -- 1.10614 1.12199 1.14720 1.15415 1.17299 Alpha virt. eigenvalues -- 1.18563 1.19868 1.21314 1.22621 1.25207 Alpha virt. eigenvalues -- 1.25966 1.28129 1.30381 1.31604 1.32352 Alpha virt. eigenvalues -- 1.32954 1.33950 1.35120 1.35519 1.37320 Alpha virt. eigenvalues -- 1.39380 1.40602 1.43546 1.45204 1.46383 Alpha virt. eigenvalues -- 1.48717 1.50079 1.52147 1.55496 1.56829 Alpha virt. eigenvalues -- 1.61364 1.62027 1.64698 1.67366 1.72607 Alpha virt. eigenvalues -- 1.73771 1.75792 1.77635 1.77983 1.79043 Alpha virt. eigenvalues -- 1.80837 1.87782 1.90184 1.91669 1.93774 Alpha virt. eigenvalues -- 1.94085 1.95094 1.98951 2.00090 2.02468 Alpha virt. eigenvalues -- 2.03683 2.08952 2.11439 2.13576 2.14995 Alpha virt. eigenvalues -- 2.17930 2.18615 2.21490 2.22608 2.26605 Alpha virt. eigenvalues -- 2.29358 2.32331 2.32800 2.33911 2.35266 Alpha virt. eigenvalues -- 2.37194 2.39215 2.41965 2.47111 2.51362 Alpha virt. eigenvalues -- 2.55049 2.59048 2.64422 2.65949 2.66363 Alpha virt. eigenvalues -- 2.67547 2.72076 2.72499 2.74665 2.75851 Alpha virt. eigenvalues -- 2.76585 2.78934 2.80631 2.83476 2.83759 Alpha virt. eigenvalues -- 2.84707 2.87947 2.88877 2.89622 2.92673 Alpha virt. eigenvalues -- 2.96781 2.99250 3.03564 3.07724 3.10503 Alpha virt. eigenvalues -- 3.11493 3.12904 3.16771 3.17140 3.17970 Alpha virt. eigenvalues -- 3.22952 3.25046 3.27496 3.28538 3.29605 Alpha virt. eigenvalues -- 3.30569 3.31794 3.32525 3.34275 3.37670 Alpha virt. eigenvalues -- 3.39544 3.40963 3.41558 3.43725 3.45009 Alpha virt. eigenvalues -- 3.47573 3.48177 3.50832 3.52167 3.53911 Alpha virt. eigenvalues -- 3.56010 3.57265 3.57654 3.58578 3.59915 Alpha virt. eigenvalues -- 3.60719 3.61836 3.63960 3.65598 3.67959 Alpha virt. eigenvalues -- 3.70018 3.70829 3.72207 3.74953 3.75850 Alpha virt. eigenvalues -- 3.77214 3.80369 3.83771 3.88280 3.89065 Alpha virt. eigenvalues -- 3.93147 3.94085 3.96818 3.97712 4.01281 Alpha virt. eigenvalues -- 4.08909 4.11659 4.22323 4.22817 4.26034 Alpha virt. eigenvalues -- 4.27665 4.43203 4.47746 4.53366 4.58492 Alpha virt. eigenvalues -- 4.66333 4.82314 4.89455 5.29354 6.26723 Alpha virt. eigenvalues -- 6.27129 6.34544 6.38392 6.41768 6.93588 Alpha virt. eigenvalues -- 7.63296 7.66368 7.79201 23.65480 23.86833 Alpha virt. eigenvalues -- 23.93243 23.99940 24.02068 24.04358 24.09464 Alpha virt. eigenvalues -- 24.10805 24.14451 48.13299 289.84051 289.86989 Alpha virt. eigenvalues -- 290.027031020.97133 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.546855 -2.809097 -0.006222 0.113143 0.001646 0.008640 2 C -2.809097 7.851214 -0.218749 -0.011348 0.009531 -0.014252 3 C -0.006222 -0.218749 5.540072 0.021946 -0.039022 -0.038652 4 C 0.113143 -0.011348 0.021946 5.265004 0.401864 0.418261 5 H 0.001646 0.009531 -0.039022 0.401864 0.564245 -0.028539 6 H 0.008640 -0.014252 -0.038652 0.418261 -0.028539 0.567327 7 H -0.011405 0.007954 -0.041514 0.430095 -0.026669 -0.033393 8 C -1.108790 0.359912 -0.089887 -0.061335 -0.004142 0.005584 9 C 0.498801 -0.232296 -0.029446 0.018062 -0.000605 0.001910 10 C -0.875893 0.093811 0.019317 -0.008821 0.000168 -0.000296 11 C 0.464965 -0.336627 0.027727 0.017644 0.001318 -0.000583 12 C -1.685125 1.034517 0.131829 -0.004607 0.007572 -0.011004 13 H -0.029701 0.005869 -0.002551 -0.001311 0.000048 0.000005 14 H 0.035084 0.000833 0.000442 -0.000226 -0.000000 0.000000 15 H -0.006162 0.001802 0.000055 -0.000047 -0.000000 0.000000 16 H 0.019164 0.002625 0.000260 -0.000026 0.000000 -0.000001 17 H -0.073796 -0.012527 -0.003060 -0.000657 -0.000007 0.000079 18 H 0.008702 -0.062072 0.442602 -0.040409 -0.004633 0.007001 19 H 0.044045 -0.067783 0.446076 -0.048968 -0.004986 -0.005782 20 Br -0.290144 0.299152 -0.052680 0.001317 -0.000556 0.002130 21 H -0.195510 0.524966 -0.056590 -0.005272 -0.000153 0.002584 7 8 9 10 11 12 1 C -0.011405 -1.108790 0.498801 -0.875893 0.464965 -1.685125 2 C 0.007954 0.359912 -0.232296 0.093811 -0.336627 1.034517 3 C -0.041514 -0.089887 -0.029446 0.019317 0.027727 0.131829 4 C 0.430095 -0.061335 0.018062 -0.008821 0.017644 -0.004607 5 H -0.026669 -0.004142 -0.000605 0.000168 0.001318 0.007572 6 H -0.033393 0.005584 0.001910 -0.000296 -0.000583 -0.011004 7 H 0.543619 -0.009828 0.000683 -0.000016 0.004393 0.003565 8 C -0.009828 8.617119 -0.054041 0.375120 -0.611914 -1.751472 9 C 0.000683 -0.054041 5.670215 0.157592 0.405397 -0.588035 10 C -0.000016 0.375120 0.157592 5.388344 0.169578 0.398532 11 C 0.004393 -0.611914 0.405397 0.169578 5.819556 -0.091928 12 C 0.003565 -1.751472 -0.588035 0.398532 -0.091928 8.968405 13 H -0.000110 0.031280 -0.010581 0.017579 -0.079976 0.403182 14 H -0.000018 -0.004328 0.024241 -0.075734 0.426764 -0.071517 15 H 0.000001 0.030223 -0.077622 0.436441 -0.083469 0.035818 16 H -0.000012 -0.043543 0.409825 -0.066208 0.022620 -0.008505 17 H 0.000012 0.428095 -0.024313 0.022632 -0.001782 -0.006183 18 H -0.006079 0.011279 0.002935 -0.002455 0.010859 -0.033764 19 H 0.006703 0.001286 0.000452 -0.000148 0.000112 -0.009815 20 Br -0.001609 0.032241 -0.017026 0.015017 0.003906 0.127877 21 H -0.000496 0.118123 0.024392 -0.003127 -0.000761 -0.092159 13 14 15 16 17 18 1 C -0.029701 0.035084 -0.006162 0.019164 -0.073796 0.008702 2 C 0.005869 0.000833 0.001802 0.002625 -0.012527 -0.062072 3 C -0.002551 0.000442 0.000055 0.000260 -0.003060 0.442602 4 C -0.001311 -0.000226 -0.000047 -0.000026 -0.000657 -0.040409 5 H 0.000048 -0.000000 -0.000000 0.000000 -0.000007 -0.004633 6 H 0.000005 0.000000 0.000000 -0.000001 0.000079 0.007001 7 H -0.000110 -0.000018 0.000001 -0.000012 0.000012 -0.006079 8 C 0.031280 -0.004328 0.030223 -0.043543 0.428095 0.011279 9 C -0.010581 0.024241 -0.077622 0.409825 -0.024313 0.002935 10 C 0.017579 -0.075734 0.436441 -0.066208 0.022632 -0.002455 11 C -0.079976 0.426764 -0.083469 0.022620 -0.001782 0.010859 12 C 0.403182 -0.071517 0.035818 -0.008505 -0.006183 -0.033764 13 H 0.577184 -0.006043 -0.000433 0.000101 -0.000416 0.003207 14 H -0.006043 0.588891 -0.005503 -0.000413 0.000100 0.000028 15 H -0.000433 -0.005503 0.588896 -0.005673 -0.000424 -0.000000 16 H 0.000101 -0.000413 -0.005673 0.588896 -0.006226 -0.000000 17 H -0.000416 0.000100 -0.000424 -0.006226 0.586659 0.000059 18 H 0.003207 0.000028 -0.000000 -0.000000 0.000059 0.582037 19 H -0.000144 -0.000002 0.000000 -0.000001 -0.000038 -0.037076 20 Br 0.002200 0.000297 -0.000161 0.000105 0.000915 0.006626 21 H -0.000155 0.000025 -0.000004 -0.000098 0.008098 0.008201 19 20 21 1 C 0.044045 -0.290144 -0.195510 2 C -0.067783 0.299152 0.524966 3 C 0.446076 -0.052680 -0.056590 4 C -0.048968 0.001317 -0.005272 5 H -0.004986 -0.000556 -0.000153 6 H -0.005782 0.002130 0.002584 7 H 0.006703 -0.001609 -0.000496 8 C 0.001286 0.032241 0.118123 9 C 0.000452 -0.017026 0.024392 10 C -0.000148 0.015017 -0.003127 11 C 0.000112 0.003906 -0.000761 12 C -0.009815 0.127877 -0.092159 13 H -0.000144 0.002200 -0.000155 14 H -0.000002 0.000297 0.000025 15 H 0.000000 -0.000161 -0.000004 16 H -0.000001 0.000105 -0.000098 17 H -0.000038 0.000915 0.008098 18 H -0.037076 0.006626 0.008201 19 H 0.567025 -0.006307 -0.009224 20 Br -0.006307 35.003107 -0.028151 21 H -0.009224 -0.028151 0.573781 Mulliken charges: 1 1 C 1.350800 2 C -0.427436 3 C -0.051951 4 C -0.504309 5 H 0.122922 6 H 0.118980 7 H 0.134124 8 C -0.270981 9 C -0.180541 10 C -0.061432 11 C -0.167800 12 C -0.757182 13 H 0.090767 14 H 0.087081 15 H 0.086263 16 H 0.087110 17 H 0.082781 18 H 0.102956 19 H 0.124573 20 Br -0.098256 21 H 0.131531 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.350800 2 C -0.295905 3 C 0.175578 4 C -0.128283 8 C -0.188200 9 C -0.093431 10 C 0.024831 11 C -0.080719 12 C -0.666415 20 Br -0.098256 Electronic spatial extent (au): = 2306.7556 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7695 Y= 1.8347 Z= -0.2230 Tot= 2.5586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.8044 YY= -75.6312 ZZ= -69.0431 XY= 4.8050 XZ= -0.2316 YZ= -0.2418 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3115 YY= -3.1383 ZZ= 3.4498 XY= 4.8050 XZ= -0.2316 YZ= -0.2418 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.5602 YYY= -24.2138 ZZZ= -0.5699 XYY= 31.2015 XXY= -18.0722 XXZ= 0.9571 XZZ= 13.1020 YZZ= -9.5933 YYZ= 1.9249 XYZ= -0.9677 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1671.4937 YYYY= -817.5514 ZZZZ= -349.2404 XXXY= -14.4047 XXXZ= 2.3517 YYYX= -64.7516 YYYZ= 3.7277 ZZZX= -1.4875 ZZZY= -2.1782 XXYY= -433.6897 XXZZ= -336.2466 YYZZ= -204.2129 XXYZ= -2.9875 YYXZ= 3.3172 ZZXY= -9.9573 N-N= 7.418129143252D+02 E-N=-8.447634781366D+03 KE= 2.919412370322D+03 B after Tr= -0.000089 -0.003776 -0.002932 Rot= 0.999999 -0.001062 0.000068 -0.001079 Ang= -0.17 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 C,1,B7,2,A6,3,D5,0 C,8,B8,1,A7,2,D6,0 C,9,B9,8,A8,1,D7,0 C,10,B10,9,A9,8,D8,0 C,1,B11,8,A10,9,D9,0 H,12,B12,1,A11,8,D10,0 H,11,B13,12,A12,1,D11,0 H,10,B14,9,A13,8,D12,0 H,9,B15,10,A14,11,D13,0 H,8,B16,9,A15,10,D14,0 H,3,B17,4,A16,5,D15,0 H,3,B18,4,A17,5,D16,0 Br,2,B19,1,A18,8,D17,0 H,2,B20,1,A19,8,D18,0 Variables: B1=1.4997028 B2=1.52529924 B3=1.53341051 B4=1.09196219 B5=1.09326862 B6=1.09135826 B7=1.39571638 B8=1.39124986 B9=1.38952505 B10=1.39306491 B11=1.39807316 B12=1.08333624 B13=1.08356965 B14=1.08342437 B15=1.08350043 B16=1.08450521 B17=1.09221125 B18=1.09156954 B19=2.03289427 B20=1.08742874 A1=116.53996876 A2=112.04933044 A3=110.13514334 A4=111.28939369 A5=111.73045769 A6=119.51960958 A7=120.87807966 A8=120.00015753 A9=119.61779407 A10=118.60811091 A11=119.84873408 A12=119.72601037 A13=120.22638816 A14=120.1933422 A15=119.67570556 A16=110.13724758 A17=109.7245843 A18=109.39885918 A19=109.80367633 D1=-64.15846975 D2=-178.21247199 D3=-58.90720882 D4=61.77682191 D5=129.30237635 D6=-178.51993486 D7=-0.24577572 D8=-0.05420514 D9=0.42594248 D10=178.60796265 D11=179.77903795 D12=-179.84825539 D13=179.81319157 D14=179.70858308 D15=59.22977957 D16=-57.72028207 D17=-107.43163232 D18=3.19305623 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-311+G(2d,p)\C9H11Br1\ESSELMAN\10-Au g-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C9H11Br 1-bromo-1-phenylpro pane conformer 2\\0,1\C,-0.0020945246,-0.0000996038,0.0040690661\C,-0. 0056555535,0.0054955327,1.5037572004\C,1.3572493458,-0.002470033,2.188 5670746\C,2.1398639987,-1.2887656465,1.8982126736\H,3.094732749,-1.275 4419998,2.4277686929\H,1.5886716851,-2.1724000228,2.2307989007\H,2.346 9209202,-1.4040044256,0.832890984\C,-0.7769841483,-0.9365302943,-0.681 9832897\C,-0.7711817811,-0.9869484053,-2.0723071839\C,0.0092140655,-0. 0941534962,-2.7966547713\C,0.7818630402,0.8488682655,-2.122597379\C,0. 7760528939,0.8955419014,-0.7354723086\H,1.3676324137,1.6453835232,-0.2 242105149\H,1.3876430319,1.5524084739,-2.6813325181\H,0.0146052973,-0. 1285506573,-3.8795195504\H,-1.37803313,-1.7222600568,-2.5871094782\H,- 1.3916743389,-1.6327652336,-0.1220150481\H,1.9353793488,0.8687777534,1 .8729432328\H,1.2033661919,0.1002489373,3.2643425362\Br,-1.0466556367, 1.6193285565,2.1704812226\H,-0.6158347077,-0.8150267291,1.8737921827\\ Version=ES64L-G16RevC.01\State=1-A\HF=-2923.8370102\RMSD=3.527e-09\RMS F=7.059e-06\Dipole=0.5761913,-0.7023975,-0.4335737\Quadrupole=-1.10300 01,-0.5832427,1.6862427,3.3125907,1.5585313,-1.8055017\PG=C01 [X(C9H11 Br1)]\\@ The archive entry for this job was punched. My opinions may have changed, but not the fact that I am right. -- Ashleigh Brilliant Job cpu time: 0 days 0 hours 45 minutes 5.7 seconds. Elapsed time: 0 days 0 hours 2 minutes 51.7 seconds. File lengths (MBytes): RWF= 83 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 10 20:53:47 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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-1704971/272943/Gau-342246.chk" ------------------------------------------- C9H11Br 1-bromo-1-phenylpropane conformer 2 ------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0020945246,-0.0000996038,0.0040690661 C,0,-0.0056555535,0.0054955327,1.5037572004 C,0,1.3572493458,-0.002470033,2.1885670746 C,0,2.1398639987,-1.2887656465,1.8982126736 H,0,3.094732749,-1.2754419998,2.4277686929 H,0,1.5886716851,-2.1724000228,2.2307989007 H,0,2.3469209202,-1.4040044256,0.832890984 C,0,-0.7769841483,-0.9365302943,-0.6819832897 C,0,-0.7711817811,-0.9869484053,-2.0723071839 C,0,0.0092140655,-0.0941534962,-2.7966547713 C,0,0.7818630402,0.8488682655,-2.122597379 C,0,0.7760528939,0.8955419014,-0.7354723086 H,0,1.3676324137,1.6453835232,-0.2242105149 H,0,1.3876430319,1.5524084739,-2.6813325181 H,0,0.0146052973,-0.1285506573,-3.8795195504 H,0,-1.37803313,-1.7222600568,-2.5871094782 H,0,-1.3916743389,-1.6327652336,-0.1220150481 H,0,1.9353793488,0.8687777534,1.8729432328 H,0,1.2033661919,0.1002489373,3.2643425362 Br,0,-1.0466556367,1.6193285565,2.1704812226 H,0,-0.6158347077,-0.8150267291,1.8737921827 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4997 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.3957 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.3981 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5253 calculate D2E/DX2 analytically ! ! R5 R(2,20) 2.0329 calculate D2E/DX2 analytically ! ! R6 R(2,21) 1.0874 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5334 calculate D2E/DX2 analytically ! ! R8 R(3,18) 1.0922 calculate D2E/DX2 analytically ! ! R9 R(3,19) 1.0916 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.092 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0933 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0914 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.3912 calculate D2E/DX2 analytically ! ! R14 R(8,17) 1.0845 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.3895 calculate D2E/DX2 analytically ! ! R16 R(9,16) 1.0835 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.3931 calculate D2E/DX2 analytically ! ! R18 R(10,15) 1.0834 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.3879 calculate D2E/DX2 analytically ! ! R20 R(11,14) 1.0836 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 119.5196 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 121.8636 calculate D2E/DX2 analytically ! ! A3 A(8,1,12) 118.6081 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 116.54 calculate D2E/DX2 analytically ! ! A5 A(1,2,20) 109.3989 calculate D2E/DX2 analytically ! ! A6 A(1,2,21) 109.8037 calculate D2E/DX2 analytically ! ! A7 A(3,2,20) 108.328 calculate D2E/DX2 analytically ! ! A8 A(3,2,21) 110.1612 calculate D2E/DX2 analytically ! ! A9 A(20,2,21) 101.541 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.0493 calculate D2E/DX2 analytically ! ! A11 A(2,3,18) 109.8195 calculate D2E/DX2 analytically ! ! A12 A(2,3,19) 108.4221 calculate D2E/DX2 analytically ! ! A13 A(4,3,18) 110.1372 calculate D2E/DX2 analytically ! ! A14 A(4,3,19) 109.7246 calculate D2E/DX2 analytically ! ! A15 A(18,3,19) 106.5201 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 110.1351 calculate D2E/DX2 analytically ! ! A17 A(3,4,6) 111.2894 calculate D2E/DX2 analytically ! ! A18 A(3,4,7) 111.7305 calculate D2E/DX2 analytically ! ! A19 A(5,4,6) 107.6501 calculate D2E/DX2 analytically ! ! A20 A(5,4,7) 107.9853 calculate D2E/DX2 analytically ! ! A21 A(6,4,7) 107.8944 calculate D2E/DX2 analytically ! ! A22 A(1,8,9) 120.8781 calculate D2E/DX2 analytically ! ! A23 A(1,8,17) 119.4462 calculate D2E/DX2 analytically ! ! A24 A(9,8,17) 119.6757 calculate D2E/DX2 analytically ! ! A25 A(8,9,10) 120.0002 calculate D2E/DX2 analytically ! ! A26 A(8,9,16) 119.8064 calculate D2E/DX2 analytically ! ! A27 A(10,9,16) 120.1933 calculate D2E/DX2 analytically ! ! A28 A(9,10,11) 119.6178 calculate D2E/DX2 analytically ! ! A29 A(9,10,15) 120.2264 calculate D2E/DX2 analytically ! ! A30 A(11,10,15) 120.1555 calculate D2E/DX2 analytically ! ! A31 A(10,11,12) 120.2671 calculate D2E/DX2 analytically ! ! A32 A(10,11,14) 120.0065 calculate D2E/DX2 analytically ! ! A33 A(12,11,14) 119.726 calculate D2E/DX2 analytically ! ! A34 A(1,12,11) 120.6275 calculate D2E/DX2 analytically ! ! A35 A(1,12,13) 119.8487 calculate D2E/DX2 analytically ! ! A36 A(11,12,13) 119.515 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) 129.3024 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,20) -107.4316 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,21) 3.1931 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,3) -49.608 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,20) 73.658 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,21) -175.7173 calculate D2E/DX2 analytically ! ! D7 D(2,1,8,9) -178.5199 calculate D2E/DX2 analytically ! ! D8 D(2,1,8,17) 1.5256 calculate D2E/DX2 analytically ! ! D9 D(12,1,8,9) 0.4259 calculate D2E/DX2 analytically ! ! D10 D(12,1,8,17) -179.5285 calculate D2E/DX2 analytically ! ! D11 D(2,1,12,11) 178.6068 calculate D2E/DX2 analytically ! ! D12 D(2,1,12,13) -2.4721 calculate D2E/DX2 analytically ! ! D13 D(8,1,12,11) -0.3132 calculate D2E/DX2 analytically ! ! D14 D(8,1,12,13) 178.608 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -64.1585 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,18) 58.5796 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,19) 174.5959 calculate D2E/DX2 analytically ! ! D18 D(20,2,3,4) 172.0237 calculate D2E/DX2 analytically ! ! D19 D(20,2,3,18) -65.2383 calculate D2E/DX2 analytically ! ! D20 D(20,2,3,19) 50.778 calculate D2E/DX2 analytically ! ! D21 D(21,2,3,4) 61.772 calculate D2E/DX2 analytically ! ! D22 D(21,2,3,18) -175.4899 calculate D2E/DX2 analytically ! ! D23 D(21,2,3,19) -59.4736 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,5) -178.2125 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,6) -58.9072 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,7) 61.7768 calculate D2E/DX2 analytically ! ! D27 D(18,3,4,5) 59.2298 calculate D2E/DX2 analytically ! ! D28 D(18,3,4,6) 178.535 calculate D2E/DX2 analytically ! ! D29 D(18,3,4,7) -60.7809 calculate D2E/DX2 analytically ! ! D30 D(19,3,4,5) -57.7203 calculate D2E/DX2 analytically ! ! D31 D(19,3,4,6) 61.585 calculate D2E/DX2 analytically ! ! D32 D(19,3,4,7) -177.731 calculate D2E/DX2 analytically ! ! D33 D(1,8,9,10) -0.2458 calculate D2E/DX2 analytically ! ! D34 D(1,8,9,16) 179.8863 calculate D2E/DX2 analytically ! ! D35 D(17,8,9,10) 179.7086 calculate D2E/DX2 analytically ! ! D36 D(17,8,9,16) -0.1593 calculate D2E/DX2 analytically ! ! D37 D(8,9,10,11) -0.0542 calculate D2E/DX2 analytically ! ! D38 D(8,9,10,15) -179.8483 calculate D2E/DX2 analytically ! ! D39 D(16,9,10,11) 179.8132 calculate D2E/DX2 analytically ! ! D40 D(16,9,10,15) 0.0191 calculate D2E/DX2 analytically ! ! D41 D(9,10,11,12) 0.1655 calculate D2E/DX2 analytically ! ! D42 D(9,10,11,14) -179.5918 calculate D2E/DX2 analytically ! ! D43 D(15,10,11,12) 179.9597 calculate D2E/DX2 analytically ! ! D44 D(15,10,11,14) 0.2024 calculate D2E/DX2 analytically ! ! D45 D(10,11,12,1) 0.021 calculate D2E/DX2 analytically ! ! D46 D(10,11,12,13) -178.9037 calculate D2E/DX2 analytically ! ! D47 D(14,11,12,1) 179.779 calculate D2E/DX2 analytically ! ! D48 D(14,11,12,13) 0.8543 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 -0.002095 -0.000100 0.004069 2 6 0 -0.005656 0.005496 1.503757 3 6 0 1.357249 -0.002470 2.188567 4 6 0 2.139864 -1.288766 1.898213 5 1 0 3.094733 -1.275442 2.427769 6 1 0 1.588672 -2.172400 2.230799 7 1 0 2.346921 -1.404004 0.832891 8 6 0 -0.776984 -0.936530 -0.681983 9 6 0 -0.771182 -0.986948 -2.072307 10 6 0 0.009214 -0.094153 -2.796655 11 6 0 0.781863 0.848868 -2.122597 12 6 0 0.776053 0.895542 -0.735472 13 1 0 1.367632 1.645384 -0.224211 14 1 0 1.387643 1.552408 -2.681333 15 1 0 0.014605 -0.128551 -3.879520 16 1 0 -1.378033 -1.722260 -2.587109 17 1 0 -1.391674 -1.632765 -0.122015 18 1 0 1.935379 0.868778 1.872943 19 1 0 1.203366 0.100249 3.264343 20 35 0 -1.046656 1.619329 2.170481 21 1 0 -0.615835 -0.815027 1.873792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499703 0.000000 3 C 2.572907 1.525299 0.000000 4 C 3.136308 2.536525 1.533411 0.000000 5 H 4.134145 3.479512 2.167146 1.091962 0.000000 6 H 3.493959 2.795299 2.182644 1.093269 1.763959 7 H 2.859330 2.823361 2.186688 1.091358 1.766178 8 C 1.395716 2.501964 3.696956 3.910177 4.977510 9 C 2.424191 3.789355 4.863586 4.932576 5.939630 10 C 2.802325 4.301592 5.165079 5.292310 6.181462 11 C 2.420340 3.805511 4.431928 4.751901 5.528824 12 C 1.398073 2.533259 3.113554 3.683406 4.482805 13 H 2.153109 2.749732 2.921819 3.702736 4.306633 14 H 3.398975 4.674312 5.112191 5.441538 6.083897 15 H 3.885748 5.384984 6.216129 6.264584 7.112273 16 H 3.401948 4.647983 5.765981 5.716785 6.734559 17 H 2.147656 2.692226 3.943759 4.083065 5.172710 18 H 2.828682 2.156194 1.092211 2.167359 2.499922 19 H 3.477440 2.137843 1.091570 2.161643 2.483878 20 Br 2.899482 2.032894 2.899882 4.322621 5.059347 21 H 2.129941 1.087429 2.156940 2.796230 3.779839 6 7 8 9 10 6 H 0.000000 7 H 1.766216 0.000000 8 C 3.950696 3.503164 0.000000 9 C 5.048854 4.282135 1.391250 0.000000 10 C 5.664723 4.511561 2.408224 1.389525 0.000000 11 C 5.360136 4.032338 2.773630 2.405140 1.393065 12 C 4.344120 3.196139 2.402348 2.779358 2.411641 13 H 4.544381 3.372719 3.387509 3.862533 3.389507 14 H 6.167953 4.691520 3.857178 3.388181 2.150472 15 H 6.632571 5.410480 3.391708 2.149494 1.083424 16 H 5.675932 5.066850 2.146657 1.083500 2.149208 17 H 3.835284 3.865394 1.084505 2.146096 3.388733 18 H 3.081725 2.533104 4.140495 5.131685 5.142227 19 H 2.526184 3.079359 4.535437 5.793157 6.180573 20 Br 4.617986 4.737726 3.839491 4.986965 5.359414 21 H 2.613382 3.195042 2.563732 3.952896 4.766909 11 12 13 14 15 11 C 0.000000 12 C 1.387922 0.000000 13 H 2.140429 1.083336 0.000000 14 H 1.083570 2.142869 2.458962 0.000000 15 H 2.151931 3.393170 4.282384 2.479215 0.000000 16 H 3.389930 3.862840 4.946008 4.287341 2.479854 17 H 3.858121 3.386400 4.286079 4.941664 4.284755 18 H 4.158767 2.854573 2.307273 4.637757 6.146126 19 H 5.455018 4.100440 3.818956 6.123216 7.245707 20 Br 4.729441 3.505809 3.400590 5.428663 6.386225 21 H 4.548982 3.416381 3.793333 5.510702 5.828319 16 17 18 19 20 16 H 0.000000 17 H 2.466756 0.000000 18 H 6.130599 4.615936 0.000000 19 H 6.650162 4.604888 1.749992 0.000000 20 Br 5.823289 3.993832 3.089399 2.926898 0.000000 21 H 4.615589 2.292132 3.056778 2.465938 2.489923 21 21 H 0.000000 Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 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 -0.719729 0.113034 -0.180013 2 6 0 0.697015 0.540812 -0.422811 3 6 0 1.174440 1.777339 0.331910 4 6 0 0.407842 3.038107 -0.085389 5 1 0 0.795117 3.907790 0.449449 6 1 0 0.515740 3.232180 -1.155870 7 1 0 -0.657852 2.954342 0.134482 8 6 0 -1.561716 -0.126362 -1.267107 9 6 0 -2.889422 -0.494636 -1.074370 10 6 0 -3.391947 -0.633505 0.213638 11 6 0 -2.558965 -0.403127 1.306202 12 6 0 -1.235432 -0.033598 1.111171 13 1 0 -0.593622 0.125152 1.969365 14 1 0 -2.942464 -0.516038 2.313328 15 1 0 -4.424642 -0.922521 0.367967 16 1 0 -3.528222 -0.674478 -1.930854 17 1 0 -1.173711 -0.024119 -2.274653 18 1 0 1.075433 1.615839 1.407568 19 1 0 2.239647 1.911773 0.134973 20 35 0 1.951290 -0.998355 0.013561 21 1 0 0.866921 0.664118 -1.489783 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3416778 0.5997166 0.4930122 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 741.8129143252 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+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= 362 RedAO= T EigKep= 2.28D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272943/Gau-342246.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) = -2923.83701022 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 362 NBasis= 362 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 362 NOA= 50 NOB= 50 NVA= 312 NVB= 312 **** Warning!!: The largest alpha MO coefficient is 0.17781715D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2187020071. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 2.36D-14 1.52D-09 XBig12= 1.77D+02 7.25D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 2.36D-14 1.52D-09 XBig12= 3.01D+01 1.07D+00. 63 vectors produced by pass 2 Test12= 2.36D-14 1.52D-09 XBig12= 4.90D-01 8.90D-02. 63 vectors produced by pass 3 Test12= 2.36D-14 1.52D-09 XBig12= 2.65D-03 4.57D-03. 63 vectors produced by pass 4 Test12= 2.36D-14 1.52D-09 XBig12= 7.70D-06 2.39D-04. 56 vectors produced by pass 5 Test12= 2.36D-14 1.52D-09 XBig12= 1.17D-08 8.74D-06. 18 vectors produced by pass 6 Test12= 2.36D-14 1.52D-09 XBig12= 1.46D-11 4.28D-07. 3 vectors produced by pass 7 Test12= 2.36D-14 1.52D-09 XBig12= 1.73D-14 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 392 with 66 vectors. Isotropic polarizability for W= 0.000000 129.98 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) 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) (A) (A) (A) (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 -- -482.79722 -62.45160 -56.27131 -56.26756 -56.26752 Alpha occ. eigenvalues -- -10.23939 -10.19573 -10.18536 -10.18486 -10.18440 Alpha occ. eigenvalues -- -10.18411 -10.18373 -10.18347 -10.17031 -8.66988 Alpha occ. eigenvalues -- -6.50054 -6.48856 -6.48846 -2.61083 -2.60749 Alpha occ. eigenvalues -- -2.60741 -2.59788 -2.59788 -0.87909 -0.83118 Alpha occ. eigenvalues -- -0.76450 -0.76021 -0.75404 -0.67647 -0.63130 Alpha occ. eigenvalues -- -0.61854 -0.58021 -0.52911 -0.48931 -0.46788 Alpha occ. eigenvalues -- -0.45780 -0.44946 -0.43478 -0.42036 -0.41288 Alpha occ. eigenvalues -- -0.38602 -0.37776 -0.36467 -0.35629 -0.35040 Alpha occ. eigenvalues -- -0.34156 -0.28141 -0.27571 -0.26698 -0.25605 Alpha virt. eigenvalues -- -0.05094 -0.02468 -0.00606 0.00281 0.01161 Alpha virt. eigenvalues -- 0.01313 0.02310 0.03358 0.03384 0.04513 Alpha virt. eigenvalues -- 0.05134 0.05831 0.05998 0.06243 0.06568 Alpha virt. eigenvalues -- 0.07810 0.08758 0.08841 0.09104 0.09955 Alpha virt. eigenvalues -- 0.10273 0.11083 0.11624 0.12062 0.13461 Alpha virt. eigenvalues -- 0.13633 0.13849 0.14532 0.14664 0.15089 Alpha virt. eigenvalues -- 0.15603 0.16559 0.16880 0.17656 0.18003 Alpha virt. eigenvalues -- 0.19116 0.19506 0.19612 0.19948 0.20212 Alpha virt. eigenvalues -- 0.20771 0.21089 0.21417 0.21594 0.22339 Alpha virt. eigenvalues -- 0.22642 0.23368 0.23879 0.24216 0.24724 Alpha virt. eigenvalues -- 0.26040 0.26613 0.26828 0.28068 0.28580 Alpha virt. eigenvalues -- 0.29226 0.31251 0.31860 0.31922 0.32668 Alpha virt. eigenvalues -- 0.33939 0.34594 0.36545 0.38044 0.39419 Alpha virt. eigenvalues -- 0.40300 0.40808 0.41643 0.43761 0.44518 Alpha virt. eigenvalues -- 0.45145 0.47760 0.48638 0.49562 0.50524 Alpha virt. eigenvalues -- 0.51214 0.51368 0.51708 0.52075 0.53662 Alpha virt. eigenvalues -- 0.54067 0.55235 0.55881 0.56642 0.57550 Alpha virt. eigenvalues -- 0.59482 0.61081 0.61234 0.61475 0.62734 Alpha virt. eigenvalues -- 0.63255 0.63561 0.64191 0.64585 0.65539 Alpha virt. eigenvalues -- 0.66080 0.67318 0.67733 0.68252 0.68339 Alpha virt. eigenvalues -- 0.69693 0.70511 0.71547 0.73197 0.74909 Alpha virt. eigenvalues -- 0.75141 0.76631 0.76823 0.77869 0.79176 Alpha virt. eigenvalues -- 0.79826 0.80096 0.80913 0.82232 0.83056 Alpha virt. eigenvalues -- 0.83522 0.84557 0.85655 0.86610 0.89188 Alpha virt. eigenvalues -- 0.91553 0.91909 0.94910 0.96113 0.96762 Alpha virt. eigenvalues -- 0.99216 1.02737 1.04046 1.08588 1.09143 Alpha virt. eigenvalues -- 1.10614 1.12199 1.14720 1.15415 1.17299 Alpha virt. eigenvalues -- 1.18563 1.19868 1.21314 1.22621 1.25207 Alpha virt. eigenvalues -- 1.25966 1.28129 1.30381 1.31604 1.32352 Alpha virt. eigenvalues -- 1.32954 1.33950 1.35120 1.35519 1.37320 Alpha virt. eigenvalues -- 1.39380 1.40602 1.43546 1.45204 1.46383 Alpha virt. eigenvalues -- 1.48717 1.50079 1.52147 1.55496 1.56829 Alpha virt. eigenvalues -- 1.61364 1.62027 1.64698 1.67366 1.72607 Alpha virt. eigenvalues -- 1.73771 1.75792 1.77635 1.77983 1.79043 Alpha virt. eigenvalues -- 1.80837 1.87782 1.90184 1.91669 1.93774 Alpha virt. eigenvalues -- 1.94085 1.95094 1.98951 2.00090 2.02468 Alpha virt. eigenvalues -- 2.03683 2.08952 2.11439 2.13576 2.14995 Alpha virt. eigenvalues -- 2.17930 2.18615 2.21490 2.22608 2.26605 Alpha virt. eigenvalues -- 2.29358 2.32331 2.32800 2.33911 2.35266 Alpha virt. eigenvalues -- 2.37194 2.39215 2.41965 2.47111 2.51362 Alpha virt. eigenvalues -- 2.55049 2.59048 2.64422 2.65949 2.66363 Alpha virt. eigenvalues -- 2.67547 2.72076 2.72499 2.74665 2.75851 Alpha virt. eigenvalues -- 2.76585 2.78934 2.80631 2.83476 2.83759 Alpha virt. eigenvalues -- 2.84707 2.87947 2.88877 2.89622 2.92673 Alpha virt. eigenvalues -- 2.96781 2.99250 3.03564 3.07724 3.10503 Alpha virt. eigenvalues -- 3.11493 3.12904 3.16771 3.17140 3.17970 Alpha virt. eigenvalues -- 3.22952 3.25046 3.27496 3.28538 3.29605 Alpha virt. eigenvalues -- 3.30569 3.31794 3.32525 3.34275 3.37670 Alpha virt. eigenvalues -- 3.39544 3.40963 3.41558 3.43725 3.45009 Alpha virt. eigenvalues -- 3.47573 3.48177 3.50832 3.52167 3.53911 Alpha virt. eigenvalues -- 3.56010 3.57265 3.57654 3.58578 3.59915 Alpha virt. eigenvalues -- 3.60719 3.61836 3.63960 3.65598 3.67959 Alpha virt. eigenvalues -- 3.70018 3.70829 3.72207 3.74953 3.75850 Alpha virt. eigenvalues -- 3.77214 3.80369 3.83771 3.88280 3.89065 Alpha virt. eigenvalues -- 3.93147 3.94085 3.96818 3.97712 4.01281 Alpha virt. eigenvalues -- 4.08909 4.11659 4.22323 4.22818 4.26034 Alpha virt. eigenvalues -- 4.27665 4.43203 4.47746 4.53366 4.58492 Alpha virt. eigenvalues -- 4.66333 4.82314 4.89455 5.29354 6.26723 Alpha virt. eigenvalues -- 6.27129 6.34544 6.38392 6.41768 6.93588 Alpha virt. eigenvalues -- 7.63296 7.66368 7.79201 23.65480 23.86833 Alpha virt. eigenvalues -- 23.93243 23.99940 24.02068 24.04358 24.09464 Alpha virt. eigenvalues -- 24.10805 24.14451 48.13299 289.84051 289.86989 Alpha virt. eigenvalues -- 290.027031020.97133 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.546854 -2.809096 -0.006222 0.113143 0.001646 0.008640 2 C -2.809096 7.851213 -0.218749 -0.011348 0.009531 -0.014252 3 C -0.006222 -0.218749 5.540072 0.021946 -0.039022 -0.038652 4 C 0.113143 -0.011348 0.021946 5.265004 0.401864 0.418261 5 H 0.001646 0.009531 -0.039022 0.401864 0.564245 -0.028539 6 H 0.008640 -0.014252 -0.038652 0.418261 -0.028539 0.567327 7 H -0.011405 0.007954 -0.041514 0.430095 -0.026669 -0.033393 8 C -1.108789 0.359912 -0.089887 -0.061335 -0.004142 0.005584 9 C 0.498801 -0.232296 -0.029446 0.018062 -0.000605 0.001910 10 C -0.875893 0.093811 0.019317 -0.008821 0.000168 -0.000296 11 C 0.464965 -0.336627 0.027727 0.017644 0.001318 -0.000583 12 C -1.685125 1.034517 0.131829 -0.004607 0.007572 -0.011004 13 H -0.029701 0.005869 -0.002551 -0.001311 0.000048 0.000005 14 H 0.035084 0.000833 0.000442 -0.000226 -0.000000 0.000000 15 H -0.006162 0.001802 0.000055 -0.000047 -0.000000 0.000000 16 H 0.019164 0.002625 0.000260 -0.000026 0.000000 -0.000001 17 H -0.073796 -0.012527 -0.003060 -0.000657 -0.000007 0.000079 18 H 0.008702 -0.062072 0.442602 -0.040409 -0.004633 0.007001 19 H 0.044045 -0.067783 0.446076 -0.048968 -0.004986 -0.005782 20 Br -0.290144 0.299152 -0.052680 0.001317 -0.000556 0.002130 21 H -0.195510 0.524966 -0.056590 -0.005272 -0.000153 0.002584 7 8 9 10 11 12 1 C -0.011405 -1.108789 0.498801 -0.875893 0.464965 -1.685125 2 C 0.007954 0.359912 -0.232296 0.093811 -0.336627 1.034517 3 C -0.041514 -0.089887 -0.029446 0.019317 0.027727 0.131829 4 C 0.430095 -0.061335 0.018062 -0.008821 0.017644 -0.004607 5 H -0.026669 -0.004142 -0.000605 0.000168 0.001318 0.007572 6 H -0.033393 0.005584 0.001910 -0.000296 -0.000583 -0.011004 7 H 0.543619 -0.009828 0.000683 -0.000016 0.004393 0.003565 8 C -0.009828 8.617120 -0.054041 0.375120 -0.611914 -1.751472 9 C 0.000683 -0.054041 5.670215 0.157592 0.405397 -0.588035 10 C -0.000016 0.375120 0.157592 5.388344 0.169578 0.398532 11 C 0.004393 -0.611914 0.405397 0.169578 5.819555 -0.091928 12 C 0.003565 -1.751472 -0.588035 0.398532 -0.091928 8.968405 13 H -0.000110 0.031280 -0.010581 0.017579 -0.079976 0.403182 14 H -0.000018 -0.004328 0.024241 -0.075734 0.426764 -0.071517 15 H 0.000001 0.030223 -0.077622 0.436441 -0.083469 0.035818 16 H -0.000012 -0.043543 0.409825 -0.066208 0.022620 -0.008505 17 H 0.000012 0.428095 -0.024313 0.022632 -0.001782 -0.006183 18 H -0.006079 0.011279 0.002935 -0.002455 0.010859 -0.033764 19 H 0.006703 0.001286 0.000452 -0.000148 0.000112 -0.009815 20 Br -0.001609 0.032241 -0.017026 0.015017 0.003906 0.127877 21 H -0.000496 0.118123 0.024392 -0.003127 -0.000761 -0.092159 13 14 15 16 17 18 1 C -0.029701 0.035084 -0.006162 0.019164 -0.073796 0.008702 2 C 0.005869 0.000833 0.001802 0.002625 -0.012527 -0.062072 3 C -0.002551 0.000442 0.000055 0.000260 -0.003060 0.442602 4 C -0.001311 -0.000226 -0.000047 -0.000026 -0.000657 -0.040409 5 H 0.000048 -0.000000 -0.000000 0.000000 -0.000007 -0.004633 6 H 0.000005 0.000000 0.000000 -0.000001 0.000079 0.007001 7 H -0.000110 -0.000018 0.000001 -0.000012 0.000012 -0.006079 8 C 0.031280 -0.004328 0.030223 -0.043543 0.428095 0.011279 9 C -0.010581 0.024241 -0.077622 0.409825 -0.024313 0.002935 10 C 0.017579 -0.075734 0.436441 -0.066208 0.022632 -0.002455 11 C -0.079976 0.426764 -0.083469 0.022620 -0.001782 0.010859 12 C 0.403182 -0.071517 0.035818 -0.008505 -0.006183 -0.033764 13 H 0.577184 -0.006043 -0.000433 0.000101 -0.000416 0.003207 14 H -0.006043 0.588891 -0.005503 -0.000413 0.000100 0.000028 15 H -0.000433 -0.005503 0.588896 -0.005673 -0.000424 -0.000000 16 H 0.000101 -0.000413 -0.005673 0.588896 -0.006226 -0.000000 17 H -0.000416 0.000100 -0.000424 -0.006226 0.586659 0.000059 18 H 0.003207 0.000028 -0.000000 -0.000000 0.000059 0.582036 19 H -0.000144 -0.000002 0.000000 -0.000001 -0.000038 -0.037076 20 Br 0.002200 0.000297 -0.000161 0.000105 0.000915 0.006626 21 H -0.000155 0.000025 -0.000004 -0.000098 0.008098 0.008201 19 20 21 1 C 0.044045 -0.290144 -0.195510 2 C -0.067783 0.299152 0.524966 3 C 0.446076 -0.052680 -0.056590 4 C -0.048968 0.001317 -0.005272 5 H -0.004986 -0.000556 -0.000153 6 H -0.005782 0.002130 0.002584 7 H 0.006703 -0.001609 -0.000496 8 C 0.001286 0.032241 0.118123 9 C 0.000452 -0.017026 0.024392 10 C -0.000148 0.015017 -0.003127 11 C 0.000112 0.003906 -0.000761 12 C -0.009815 0.127877 -0.092159 13 H -0.000144 0.002200 -0.000155 14 H -0.000002 0.000297 0.000025 15 H 0.000000 -0.000161 -0.000004 16 H -0.000001 0.000105 -0.000098 17 H -0.000038 0.000915 0.008098 18 H -0.037076 0.006626 0.008201 19 H 0.567025 -0.006307 -0.009224 20 Br -0.006307 35.003107 -0.028151 21 H -0.009224 -0.028151 0.573781 Mulliken charges: 1 1 C 1.350800 2 C -0.427436 3 C -0.051951 4 C -0.504309 5 H 0.122922 6 H 0.118980 7 H 0.134124 8 C -0.270982 9 C -0.180542 10 C -0.061432 11 C -0.167800 12 C -0.757182 13 H 0.090767 14 H 0.087081 15 H 0.086263 16 H 0.087110 17 H 0.082781 18 H 0.102956 19 H 0.124573 20 Br -0.098256 21 H 0.131531 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.350800 2 C -0.295905 3 C 0.175578 4 C -0.128283 8 C -0.188201 9 C -0.093431 10 C 0.024831 11 C -0.080719 12 C -0.666414 20 Br -0.098256 APT charges: 1 1 C -0.074690 2 C 0.559893 3 C 0.006063 4 C 0.060587 5 H -0.032311 6 H -0.013208 7 H -0.005948 8 C -0.046729 9 C -0.021482 10 C -0.032725 11 C -0.020078 12 C -0.055322 13 H 0.046402 14 H 0.028857 15 H 0.032556 16 H 0.029028 17 H 0.032779 18 H -0.006739 19 H -0.018406 20 Br -0.422527 21 H -0.045998 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.074690 2 C 0.513896 3 C -0.019082 4 C 0.009120 8 C -0.013949 9 C 0.007545 10 C -0.000170 11 C 0.008778 12 C -0.008921 20 Br -0.422527 Electronic spatial extent (au): = 2306.7556 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7695 Y= 1.8347 Z= -0.2230 Tot= 2.5587 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.8044 YY= -75.6312 ZZ= -69.0431 XY= 4.8050 XZ= -0.2316 YZ= -0.2418 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3115 YY= -3.1383 ZZ= 3.4498 XY= 4.8050 XZ= -0.2316 YZ= -0.2418 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.5602 YYY= -24.2138 ZZZ= -0.5699 XYY= 31.2015 XXY= -18.0722 XXZ= 0.9571 XZZ= 13.1020 YZZ= -9.5933 YYZ= 1.9249 XYZ= -0.9677 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1671.4937 YYYY= -817.5514 ZZZZ= -349.2404 XXXY= -14.4047 XXXZ= 2.3517 YYYX= -64.7516 YYYZ= 3.7277 ZZZX= -1.4875 ZZZY= -2.1782 XXYY= -433.6897 XXZZ= -336.2466 YYZZ= -204.2129 XXYZ= -2.9875 YYXZ= 3.3172 ZZXY= -9.9573 N-N= 7.418129143252D+02 E-N=-8.447634782657D+03 KE= 2.919412370906D+03 Exact polarizability: 160.055 4.305 112.144 0.876 -0.525 117.737 Approx polarizability: 235.573 2.523 162.816 2.878 -3.075 205.041 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 --- -4.6849 -2.2103 -0.0071 -0.0067 0.0057 2.1754 Low frequencies --- 37.9753 76.7292 111.7785 Diagonal vibrational polarizability: 11.1148872 8.7943590 1.8123040 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 -- 37.9708 76.7291 111.7779 Red. masses -- 3.8508 4.0700 2.8874 Frc consts -- 0.0033 0.0141 0.0213 IR Inten -- 0.0580 0.5715 0.6784 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.02 -0.00 0.09 0.01 -0.04 -0.06 0.07 2 6 0.00 -0.04 -0.03 -0.00 0.08 0.02 -0.04 -0.03 0.09 3 6 -0.04 0.00 -0.08 0.06 0.05 0.03 -0.08 -0.03 0.13 4 6 -0.05 -0.03 -0.16 0.25 0.13 -0.11 0.14 0.01 -0.13 5 1 -0.09 -0.00 -0.18 0.26 0.10 -0.07 0.03 -0.00 -0.03 6 1 -0.02 -0.08 -0.16 0.44 0.09 -0.10 0.50 -0.02 -0.10 7 1 -0.06 -0.05 -0.19 0.21 0.24 -0.27 0.06 0.10 -0.47 8 6 -0.08 0.18 -0.01 0.00 0.08 0.01 -0.02 -0.05 0.05 9 6 -0.09 0.23 0.01 0.05 -0.07 0.00 -0.04 0.01 -0.00 10 6 -0.02 0.05 0.02 0.08 -0.21 0.00 -0.10 0.05 -0.02 11 6 0.06 -0.18 0.00 0.07 -0.17 0.01 -0.12 0.01 0.01 12 6 0.07 -0.22 -0.02 0.02 -0.01 0.01 -0.10 -0.04 0.05 13 1 0.14 -0.40 -0.03 0.02 -0.00 0.01 -0.13 -0.06 0.08 14 1 0.12 -0.33 0.01 0.09 -0.27 0.00 -0.16 0.04 -0.00 15 1 -0.02 0.08 0.03 0.12 -0.35 0.00 -0.12 0.10 -0.05 16 1 -0.15 0.41 0.02 0.05 -0.10 0.00 -0.01 0.03 -0.02 17 1 -0.13 0.33 -0.02 -0.02 0.16 0.01 0.02 -0.07 0.06 18 1 -0.07 0.05 -0.07 -0.08 0.10 0.02 -0.33 0.04 0.12 19 1 -0.04 0.01 -0.05 0.09 -0.07 0.14 -0.03 -0.14 0.35 20 35 0.02 0.01 0.05 -0.10 0.01 0.01 0.06 0.02 -0.04 21 1 0.01 -0.08 -0.04 0.01 0.09 0.02 -0.06 0.03 0.10 4 5 6 A A A Frequencies -- 171.0291 182.2757 236.8045 Red. masses -- 2.9040 1.8774 3.0170 Frc consts -- 0.0500 0.0368 0.0997 IR Inten -- 0.3932 0.1136 1.9984 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 -0.04 0.01 -0.03 -0.11 -0.07 0.13 0.00 2 6 -0.06 -0.05 -0.07 0.00 -0.01 -0.09 -0.02 0.00 -0.02 3 6 0.09 -0.08 -0.11 -0.06 -0.05 0.03 0.03 0.01 -0.06 4 6 0.18 0.03 0.11 0.03 0.01 0.06 -0.05 -0.01 0.01 5 1 0.50 -0.04 -0.01 -0.22 -0.11 0.45 -0.35 -0.08 0.33 6 1 -0.11 0.02 0.08 0.44 0.30 0.16 0.24 0.26 0.08 7 1 0.23 0.23 0.44 -0.05 -0.10 -0.36 -0.10 -0.23 -0.33 8 6 -0.11 -0.03 -0.02 -0.05 -0.06 -0.07 -0.09 0.17 0.01 9 6 -0.11 -0.03 -0.00 -0.05 -0.02 0.03 -0.05 0.01 0.01 10 6 -0.09 -0.03 0.01 0.01 0.04 0.06 -0.01 -0.16 0.00 11 6 -0.06 -0.03 -0.01 0.08 0.04 0.01 -0.05 0.00 -0.00 12 6 -0.06 -0.03 -0.04 0.07 -0.01 -0.08 -0.09 0.17 -0.00 13 1 -0.05 -0.03 -0.04 0.13 -0.01 -0.13 -0.12 0.25 0.01 14 1 -0.04 -0.03 -0.00 0.14 0.07 0.03 -0.03 -0.04 0.00 15 1 -0.09 -0.03 0.03 0.01 0.08 0.12 0.05 -0.37 0.00 16 1 -0.12 -0.02 0.01 -0.10 -0.04 0.07 -0.04 -0.02 0.00 17 1 -0.13 -0.04 -0.03 -0.10 -0.09 -0.09 -0.12 0.24 0.00 18 1 0.26 -0.13 -0.10 -0.18 -0.14 0.00 0.09 -0.00 -0.05 19 1 0.08 -0.17 -0.27 -0.03 -0.06 0.17 0.01 0.04 -0.11 20 35 0.04 0.05 0.03 -0.01 0.02 0.02 0.07 -0.05 0.01 21 1 -0.08 -0.10 -0.08 0.06 0.02 -0.07 -0.01 -0.07 -0.02 7 8 9 A A A Frequencies -- 255.7061 292.7588 414.0997 Red. masses -- 1.8919 4.3514 2.8584 Frc consts -- 0.0729 0.2197 0.2888 IR Inten -- 0.9851 6.3909 0.2159 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.09 -0.00 -0.02 -0.01 0.00 -0.01 0.02 2 6 -0.01 0.02 0.00 -0.05 0.11 -0.01 -0.02 -0.03 -0.02 3 6 -0.11 -0.02 0.13 -0.10 0.22 -0.08 -0.05 -0.03 -0.02 4 6 -0.01 0.00 -0.02 -0.03 0.35 0.04 0.00 0.01 0.01 5 1 0.30 0.09 -0.38 0.10 0.22 0.16 0.06 -0.03 0.03 6 1 -0.27 -0.33 -0.10 -0.04 0.50 0.07 0.00 0.03 0.01 7 1 0.04 0.26 0.30 -0.03 0.46 0.08 -0.00 0.06 0.01 8 6 -0.07 0.04 -0.06 -0.00 -0.09 -0.00 0.07 -0.18 0.01 9 6 -0.05 -0.01 0.02 -0.02 -0.02 0.00 -0.03 0.20 -0.01 10 6 0.02 -0.04 0.04 -0.05 0.07 0.00 0.03 -0.01 -0.01 11 6 0.05 0.03 0.00 -0.01 -0.03 -0.00 0.06 -0.18 0.01 12 6 0.02 0.08 -0.07 0.00 -0.08 -0.01 -0.05 0.20 0.02 13 1 0.06 0.11 -0.11 0.02 -0.13 -0.01 -0.12 0.47 0.03 14 1 0.11 0.04 0.02 -0.00 -0.04 -0.00 0.10 -0.40 -0.00 15 1 0.05 -0.10 0.09 -0.07 0.17 0.01 0.03 -0.01 -0.02 16 1 -0.09 -0.03 0.05 -0.02 -0.01 0.00 -0.10 0.45 -0.01 17 1 -0.12 0.05 -0.08 0.00 -0.13 -0.01 0.15 -0.40 0.02 18 1 -0.31 -0.02 0.11 -0.06 0.24 -0.07 -0.07 -0.05 -0.02 19 1 -0.07 -0.03 0.32 -0.10 0.21 -0.10 -0.04 -0.04 0.02 20 35 0.03 -0.02 0.01 0.04 -0.09 0.01 -0.00 0.00 -0.00 21 1 0.10 0.08 0.02 -0.01 0.01 -0.02 -0.03 -0.04 -0.02 10 11 12 A A A Frequencies -- 420.1191 511.1221 570.8836 Red. masses -- 3.1656 3.5271 3.5527 Frc consts -- 0.3292 0.5429 0.6822 IR Inten -- 0.2960 8.6939 9.9006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.10 -0.08 -0.12 0.28 0.04 0.16 0.07 0.02 2 6 0.08 0.13 0.10 -0.13 0.07 -0.10 0.23 0.02 -0.22 3 6 0.21 0.12 0.11 -0.06 -0.09 -0.04 -0.01 -0.01 -0.03 4 6 -0.00 -0.07 -0.03 0.00 -0.07 0.00 -0.01 0.01 0.01 5 1 -0.28 0.12 -0.13 0.05 -0.09 0.01 0.05 -0.02 0.01 6 1 0.00 -0.20 -0.05 -0.00 -0.06 0.00 -0.11 0.04 0.01 7 1 0.00 -0.33 -0.09 0.00 -0.03 0.01 0.01 0.01 0.11 8 6 -0.06 -0.12 -0.04 0.02 0.02 0.01 0.03 0.01 0.17 9 6 -0.10 -0.03 0.03 0.07 -0.12 -0.03 -0.00 -0.01 0.11 10 6 -0.12 0.06 0.04 0.01 0.20 -0.03 -0.19 -0.04 0.01 11 6 -0.00 -0.10 -0.02 0.05 -0.11 0.02 -0.08 -0.03 -0.08 12 6 -0.03 -0.01 -0.10 0.01 0.01 0.07 -0.03 0.00 -0.03 13 1 -0.02 -0.03 -0.11 0.10 -0.27 0.05 -0.19 -0.08 0.10 14 1 0.11 -0.21 0.01 0.07 -0.44 -0.01 0.02 -0.06 -0.05 15 1 -0.15 0.17 0.08 -0.02 0.30 -0.04 -0.19 -0.05 -0.02 16 1 -0.11 -0.05 0.05 0.15 -0.42 -0.03 0.16 -0.01 -0.02 17 1 -0.11 -0.27 -0.08 0.15 -0.20 0.05 -0.06 -0.05 0.13 18 1 0.34 0.19 0.13 -0.17 -0.18 -0.06 -0.46 -0.22 -0.10 19 1 0.17 0.14 -0.06 -0.04 -0.12 0.07 0.06 0.12 0.46 20 35 0.01 -0.01 0.00 0.02 -0.01 0.01 -0.01 0.00 0.00 21 1 0.16 0.20 0.12 -0.13 -0.00 -0.11 0.18 -0.02 -0.23 13 14 15 A A A Frequencies -- 632.5548 655.6137 708.7408 Red. masses -- 5.5843 3.9650 1.5825 Frc consts -- 1.3165 1.0041 0.4683 IR Inten -- 11.5850 64.7546 49.0438 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.13 -0.01 -0.04 -0.02 0.03 -0.08 -0.00 2 6 0.09 -0.15 0.08 -0.17 0.30 -0.21 -0.01 0.01 -0.01 3 6 -0.04 -0.02 -0.04 0.05 0.00 0.02 -0.01 -0.00 0.00 4 6 -0.01 0.03 -0.01 0.03 -0.08 0.01 0.00 -0.00 0.00 5 1 0.09 -0.06 0.08 -0.12 0.06 -0.11 0.01 -0.00 -0.01 6 1 -0.01 0.14 0.02 -0.00 -0.21 -0.02 0.02 -0.02 -0.00 7 1 -0.02 0.13 0.02 0.04 -0.23 -0.01 -0.00 0.01 -0.01 8 6 0.16 0.09 -0.21 0.09 -0.06 -0.05 -0.01 0.06 0.00 9 6 0.24 0.02 0.18 0.09 0.10 0.05 0.04 -0.13 0.01 10 6 -0.01 0.06 0.13 0.05 -0.09 0.03 -0.02 0.05 0.00 11 6 -0.17 -0.09 0.22 -0.10 0.04 0.11 0.04 -0.12 -0.01 12 6 -0.23 -0.02 -0.17 -0.06 -0.11 0.00 -0.01 0.05 -0.00 13 1 -0.09 -0.09 -0.26 -0.08 0.07 -0.02 -0.14 0.48 0.01 14 1 0.03 -0.20 0.28 -0.18 0.33 0.11 -0.05 0.20 -0.00 15 1 -0.05 0.00 -0.22 -0.00 0.00 -0.14 -0.16 0.57 -0.00 16 1 0.17 -0.15 0.27 -0.02 0.38 0.08 -0.05 0.20 0.00 17 1 0.05 -0.05 -0.26 0.02 0.12 -0.06 -0.14 0.49 -0.00 18 1 -0.02 0.06 -0.03 -0.06 -0.19 -0.02 0.03 -0.01 0.00 19 1 -0.04 0.03 -0.04 0.07 -0.08 0.08 -0.01 -0.00 -0.03 20 35 -0.01 0.01 -0.01 0.01 -0.02 0.01 0.00 -0.00 0.00 21 1 0.15 -0.18 0.09 -0.20 0.34 -0.21 -0.01 0.03 -0.01 16 17 18 A A A Frequencies -- 762.3203 784.3600 838.6852 Red. masses -- 2.2172 2.0874 1.5741 Frc consts -- 0.7592 0.7566 0.6524 IR Inten -- 1.7386 11.1172 10.8432 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 0.01 -0.06 0.22 0.00 -0.01 0.03 -0.00 2 6 0.11 -0.05 -0.05 0.03 -0.06 0.07 0.11 -0.02 -0.09 3 6 0.10 0.06 -0.01 -0.02 -0.03 -0.04 -0.03 -0.01 0.06 4 6 0.01 0.04 -0.01 -0.01 -0.01 -0.01 -0.04 0.01 0.03 5 1 -0.17 0.09 0.03 0.07 -0.10 0.08 0.12 0.06 -0.16 6 1 -0.26 0.16 -0.01 -0.04 0.12 0.01 0.33 -0.29 0.01 7 1 0.07 -0.28 0.18 0.00 0.04 0.05 -0.13 0.37 -0.26 8 6 -0.05 -0.01 -0.09 0.03 -0.08 0.01 -0.02 0.00 -0.03 9 6 -0.06 -0.03 -0.11 -0.00 0.01 0.01 -0.04 0.00 -0.05 10 6 0.11 0.03 -0.02 0.02 -0.13 0.00 0.04 -0.01 -0.01 11 6 -0.04 -0.02 0.13 0.01 0.02 -0.02 -0.04 -0.02 0.08 12 6 -0.03 -0.00 0.12 0.03 -0.09 -0.02 -0.01 -0.02 0.07 13 1 0.02 0.04 0.07 0.01 -0.03 -0.02 -0.02 0.06 0.07 14 1 -0.20 -0.02 0.06 -0.11 0.52 -0.01 -0.17 0.09 0.04 15 1 0.09 0.09 -0.02 -0.14 0.47 0.02 0.01 0.09 -0.03 16 1 -0.20 -0.01 -0.01 -0.14 0.53 -0.00 -0.08 -0.05 -0.01 17 1 0.01 0.03 -0.06 -0.00 -0.00 0.01 0.04 -0.13 -0.02 18 1 -0.43 0.03 -0.06 -0.09 0.05 -0.03 0.38 -0.22 0.06 19 1 0.21 0.00 0.52 -0.01 -0.01 0.04 -0.12 0.30 -0.27 20 35 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 21 1 0.08 -0.13 -0.07 0.07 -0.12 0.07 0.13 0.06 -0.08 19 20 21 A A A Frequencies -- 851.8704 912.6703 934.6162 Red. masses -- 1.2577 1.8583 1.5504 Frc consts -- 0.5377 0.9120 0.7979 IR Inten -- 0.1695 6.9867 0.1050 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.03 -0.02 0.00 -0.04 0.08 0.00 2 6 -0.02 0.00 0.01 -0.08 -0.12 -0.07 -0.01 -0.06 -0.01 3 6 0.00 0.00 -0.01 0.08 -0.01 0.08 0.03 -0.03 0.02 4 6 0.01 -0.00 -0.01 -0.02 0.14 0.03 -0.02 0.06 0.01 5 1 -0.02 -0.01 0.03 -0.37 0.47 -0.26 -0.12 0.18 -0.10 6 1 -0.05 0.05 -0.00 -0.03 -0.22 -0.04 0.00 -0.08 -0.02 7 1 0.02 -0.06 0.04 -0.03 -0.14 -0.12 -0.03 0.00 -0.07 8 6 -0.02 0.08 0.00 -0.00 0.05 0.03 0.03 -0.10 0.01 9 6 -0.01 0.07 0.01 0.05 0.00 0.04 0.01 0.02 0.01 10 6 -0.00 0.00 0.00 0.00 -0.05 -0.00 -0.02 0.09 -0.00 11 6 0.03 -0.07 -0.01 0.02 -0.00 -0.04 0.01 0.00 -0.02 12 6 0.02 -0.08 -0.01 -0.01 0.04 -0.03 0.02 -0.09 -0.01 13 1 -0.14 0.49 -0.00 0.07 -0.23 -0.05 -0.14 0.48 -0.00 14 1 -0.11 0.46 -0.00 0.05 0.06 -0.03 0.02 0.02 -0.01 15 1 -0.00 -0.00 0.01 -0.09 0.27 -0.02 0.15 -0.51 -0.00 16 1 0.14 -0.45 0.00 0.07 0.09 0.01 0.04 -0.05 0.00 17 1 0.14 -0.48 0.01 0.08 -0.25 0.04 -0.15 0.54 0.01 18 1 -0.06 0.03 -0.01 0.09 -0.22 0.05 0.04 -0.12 0.01 19 1 0.02 -0.05 0.05 0.10 -0.16 0.07 0.04 -0.05 0.04 20 35 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 21 1 -0.03 0.01 0.01 -0.16 -0.19 -0.09 -0.02 -0.13 -0.02 22 23 24 A A A Frequencies -- 979.1395 999.7340 1018.3323 Red. masses -- 1.3820 1.3103 4.1850 Frc consts -- 0.7807 0.7716 2.5569 IR Inten -- 0.0843 0.0396 0.4068 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 -0.04 -0.01 0.01 2 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.06 -0.03 3 6 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.05 0.21 -0.04 4 6 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.08 -0.12 0.09 5 1 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.07 -0.04 -0.05 6 1 -0.01 0.01 -0.00 -0.01 0.01 -0.00 0.21 -0.31 0.07 7 1 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.05 -0.08 -0.03 8 6 -0.02 0.08 0.00 0.00 -0.03 0.01 -0.10 -0.03 0.23 9 6 0.03 -0.10 0.00 -0.02 0.07 -0.00 0.02 0.00 0.01 10 6 -0.00 0.02 0.00 0.04 -0.09 -0.00 0.25 0.07 -0.03 11 6 -0.02 0.09 -0.00 -0.02 0.09 0.00 -0.00 -0.00 -0.02 12 6 0.02 -0.09 -0.00 0.01 -0.05 -0.01 -0.15 -0.04 -0.21 13 1 -0.14 0.46 0.01 -0.09 0.28 0.00 -0.13 -0.04 -0.24 14 1 0.13 -0.45 -0.00 0.15 -0.52 -0.00 -0.02 0.02 -0.04 15 1 0.03 -0.09 0.00 -0.14 0.56 0.00 0.27 0.05 -0.04 16 1 -0.15 0.52 0.00 0.12 -0.45 0.00 0.01 0.02 0.03 17 1 0.13 -0.44 0.01 -0.06 0.21 0.01 -0.10 -0.02 0.25 18 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.13 0.12 -0.06 19 1 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.05 0.40 0.08 20 35 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 21 1 -0.01 0.02 -0.00 0.00 -0.00 0.00 -0.15 -0.29 -0.08 25 26 27 A A A Frequencies -- 1025.8469 1050.1836 1087.3167 Red. masses -- 3.3969 2.2242 1.6351 Frc consts -- 2.1062 1.4453 1.1390 IR Inten -- 1.4628 2.6618 5.2515 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.01 0.02 0.01 -0.00 0.01 -0.02 0.07 2 6 -0.05 -0.08 -0.03 -0.02 -0.01 0.00 -0.01 0.06 0.06 3 6 -0.08 0.24 -0.05 -0.03 0.03 -0.01 0.08 -0.02 -0.06 4 6 0.11 -0.12 0.12 0.03 -0.01 0.02 -0.06 -0.00 0.02 5 1 -0.01 0.06 -0.10 -0.06 0.07 -0.04 0.13 -0.03 -0.07 6 1 0.22 -0.42 0.07 0.01 -0.10 0.01 0.17 -0.10 0.02 7 1 0.08 -0.19 -0.05 0.03 -0.10 -0.01 -0.11 0.26 -0.12 8 6 0.06 0.01 -0.17 0.05 0.01 0.07 0.07 0.02 -0.06 9 6 0.04 0.02 0.06 -0.05 -0.01 -0.18 -0.05 -0.01 -0.05 10 6 -0.16 -0.05 0.02 -0.12 -0.03 0.01 -0.00 -0.00 0.07 11 6 0.02 0.02 -0.07 0.00 0.00 0.19 0.04 0.01 -0.05 12 6 0.10 0.01 0.14 0.03 0.01 -0.08 -0.07 -0.01 -0.05 13 1 0.06 0.11 0.16 0.30 0.11 -0.30 -0.23 -0.09 0.08 14 1 0.04 -0.04 -0.06 0.34 0.09 0.34 0.23 0.07 0.03 15 1 -0.17 -0.02 0.01 -0.14 -0.04 -0.00 0.04 0.02 0.41 16 1 0.04 -0.01 0.06 0.24 0.06 -0.43 -0.18 -0.05 0.05 17 1 0.01 0.04 -0.19 0.34 0.11 0.19 0.30 0.06 0.03 18 1 -0.15 0.13 -0.07 -0.01 0.02 -0.01 -0.17 -0.33 -0.12 19 1 -0.07 0.37 0.08 -0.02 -0.03 -0.02 0.10 0.19 0.23 20 35 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 21 1 -0.07 -0.42 -0.07 -0.02 -0.08 -0.01 -0.22 -0.23 -0.00 28 29 30 A A A Frequencies -- 1095.7609 1125.6884 1184.1383 Red. masses -- 1.7295 1.6473 1.1502 Frc consts -- 1.2235 1.2299 0.9503 IR Inten -- 2.1108 11.5304 1.1212 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.03 0.00 0.01 -0.03 -0.02 -0.00 0.00 0.01 2 6 -0.05 -0.06 -0.06 -0.00 0.10 0.11 0.02 -0.00 0.00 3 6 0.14 0.03 0.08 0.04 -0.04 -0.09 -0.01 -0.00 -0.01 4 6 -0.09 -0.04 -0.06 -0.04 0.01 0.04 0.00 0.00 0.01 5 1 0.31 -0.32 0.13 0.05 0.07 -0.11 -0.02 0.02 -0.01 6 1 0.09 0.27 0.02 0.15 -0.19 0.02 -0.00 -0.02 -0.00 7 1 -0.10 0.40 0.04 -0.09 0.13 -0.14 0.00 -0.02 -0.01 8 6 -0.02 -0.01 0.02 -0.07 -0.01 0.02 -0.02 -0.00 -0.01 9 6 0.06 0.02 0.02 0.03 0.01 0.03 0.04 0.01 -0.03 10 6 -0.04 -0.01 -0.02 -0.00 -0.00 -0.05 0.01 0.00 0.07 11 6 0.01 0.00 0.00 -0.03 -0.01 0.04 -0.05 -0.01 -0.02 12 6 0.04 0.01 -0.01 0.07 0.02 0.00 0.01 0.00 -0.01 13 1 0.22 0.07 -0.15 0.27 0.07 -0.15 0.15 0.05 -0.12 14 1 0.05 0.01 0.02 -0.15 -0.05 -0.01 -0.42 -0.12 -0.17 15 1 -0.06 -0.01 -0.16 -0.05 -0.01 -0.36 0.09 0.02 0.64 16 1 0.19 0.05 -0.08 0.14 0.04 -0.05 0.38 0.11 -0.30 17 1 -0.04 -0.00 0.02 -0.33 -0.14 -0.09 -0.18 -0.05 -0.08 18 1 -0.01 0.15 0.08 -0.18 -0.34 -0.16 -0.01 -0.01 -0.01 19 1 0.12 0.36 0.23 0.08 -0.01 0.17 -0.01 0.00 0.00 20 35 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 21 1 -0.28 0.09 -0.09 0.15 -0.39 0.09 -0.10 0.11 -0.00 31 32 33 A A A Frequencies -- 1193.9990 1206.7389 1224.2043 Red. masses -- 1.2094 1.1485 2.5444 Frc consts -- 1.0158 0.9854 2.2467 IR Inten -- 22.8172 0.6716 13.2587 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.04 -0.04 -0.01 0.00 0.27 0.08 -0.02 2 6 -0.05 0.04 -0.04 0.01 0.01 -0.00 -0.14 -0.04 -0.02 3 6 0.02 0.01 0.06 -0.00 -0.01 -0.01 0.03 0.04 0.08 4 6 -0.01 -0.01 -0.03 -0.00 0.00 0.00 -0.02 -0.02 -0.03 5 1 0.05 -0.10 0.07 -0.00 0.01 -0.01 0.06 -0.11 0.07 6 1 -0.03 0.12 -0.01 0.01 -0.01 0.00 0.01 0.11 0.00 7 1 0.00 0.04 0.06 -0.00 0.00 -0.01 -0.01 0.09 0.07 8 6 0.01 0.01 0.02 0.05 0.01 0.02 0.04 0.01 -0.01 9 6 0.01 0.00 0.00 -0.03 -0.01 0.04 -0.07 -0.02 -0.05 10 6 0.00 -0.00 0.01 -0.01 -0.00 0.00 0.02 0.01 0.00 11 6 0.02 0.01 -0.01 -0.04 -0.01 -0.03 -0.08 -0.02 0.06 12 6 -0.03 -0.01 0.02 0.04 0.01 -0.03 0.06 0.01 -0.03 13 1 -0.09 -0.03 0.07 0.40 0.12 -0.32 -0.05 0.00 0.06 14 1 -0.01 0.00 -0.02 -0.41 -0.12 -0.18 -0.39 -0.11 -0.06 15 1 0.03 0.01 0.21 -0.01 -0.00 0.02 0.01 0.00 0.00 16 1 0.15 0.04 -0.11 -0.32 -0.09 0.28 -0.32 -0.09 0.14 17 1 0.12 0.01 0.07 0.48 0.14 0.21 -0.23 -0.07 -0.14 18 1 0.09 0.04 0.07 0.00 0.01 -0.01 0.05 0.11 0.09 19 1 0.00 -0.05 -0.05 0.00 -0.01 0.01 0.02 -0.09 -0.02 20 35 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 21 1 0.69 -0.58 0.02 0.10 0.01 0.01 -0.33 -0.54 -0.09 34 35 36 A A A Frequencies -- 1270.7755 1327.0452 1353.7820 Red. masses -- 1.4242 2.5797 1.4266 Frc consts -- 1.3551 2.6767 1.5404 IR Inten -- 1.4457 1.2482 8.8029 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.08 -0.01 -0.00 0.22 0.03 0.00 0.01 2 6 -0.05 -0.05 -0.01 0.06 0.03 -0.07 -0.07 -0.00 0.00 3 6 0.06 0.01 -0.07 -0.01 -0.01 0.01 0.02 -0.14 -0.03 4 6 -0.06 -0.01 0.09 -0.04 -0.01 0.03 0.04 0.03 0.03 5 1 0.10 0.06 -0.15 0.05 0.00 -0.05 -0.10 0.13 -0.04 6 1 0.23 -0.20 0.07 0.10 -0.08 0.04 -0.12 -0.07 -0.01 7 1 -0.14 0.20 -0.19 -0.06 0.09 -0.06 0.02 -0.09 -0.09 8 6 0.03 0.01 0.03 -0.11 -0.03 -0.06 -0.03 -0.01 -0.01 9 6 -0.03 -0.01 0.01 0.11 0.03 -0.09 0.02 0.00 -0.02 10 6 0.00 0.00 -0.02 0.02 0.00 0.12 0.01 0.00 0.04 11 6 0.02 0.00 0.02 -0.12 -0.03 -0.07 -0.03 -0.01 -0.00 12 6 -0.02 -0.00 0.03 0.07 0.02 -0.07 0.04 0.01 -0.03 13 1 -0.12 -0.04 0.12 0.09 0.02 -0.09 -0.13 -0.04 0.11 14 1 -0.10 -0.03 -0.02 0.33 0.09 0.11 -0.05 -0.01 -0.01 15 1 0.02 0.00 0.07 -0.02 -0.01 -0.13 -0.01 -0.00 -0.09 16 1 0.05 0.01 -0.05 -0.19 -0.05 0.15 -0.01 -0.00 -0.00 17 1 0.05 0.02 0.04 -0.03 -0.01 -0.03 0.09 0.02 0.05 18 1 -0.24 0.53 -0.02 -0.03 0.50 0.09 -0.13 0.40 0.04 19 1 0.14 -0.40 0.07 0.04 -0.51 -0.10 -0.09 0.78 0.04 20 35 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 21 1 0.23 0.32 0.07 0.14 -0.19 -0.08 0.20 0.04 0.05 37 38 39 A A A Frequencies -- 1356.0071 1395.6655 1414.3044 Red. masses -- 1.5418 1.3336 1.2208 Frc consts -- 1.6703 1.5305 1.4388 IR Inten -- 0.8700 3.3776 2.4826 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.04 0.04 0.01 0.05 -0.01 -0.00 -0.00 2 6 -0.03 -0.04 0.03 -0.09 -0.07 -0.00 0.02 0.02 0.00 3 6 0.01 0.08 -0.00 0.02 0.05 -0.02 -0.01 -0.00 -0.00 4 6 -0.01 -0.02 -0.02 0.02 -0.03 -0.01 0.06 -0.11 0.03 5 1 0.02 -0.05 0.01 -0.07 0.05 -0.06 -0.39 0.30 -0.28 6 1 0.03 0.08 0.00 -0.05 0.15 0.02 -0.29 0.46 0.09 7 1 0.01 0.03 0.06 0.00 0.10 -0.00 -0.05 0.53 -0.18 8 6 -0.10 -0.03 -0.02 0.02 0.01 0.02 -0.00 -0.00 -0.01 9 6 0.03 0.01 -0.02 0.03 0.01 -0.04 -0.01 -0.00 0.01 10 6 0.01 0.00 0.10 -0.00 -0.00 -0.02 0.00 0.00 0.00 11 6 -0.04 -0.01 0.00 -0.05 -0.01 -0.01 0.01 0.00 0.00 12 6 0.10 0.03 -0.05 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 13 1 -0.37 -0.11 0.33 0.16 0.05 -0.12 -0.02 -0.01 0.01 14 1 -0.21 -0.06 -0.06 0.21 0.06 0.09 -0.04 -0.01 -0.02 15 1 -0.04 -0.01 -0.28 0.03 0.01 0.20 -0.01 -0.00 -0.05 16 1 0.14 0.04 -0.11 -0.23 -0.06 0.17 0.05 0.01 -0.04 17 1 0.43 0.13 0.21 -0.27 -0.07 -0.10 0.04 0.01 0.01 18 1 0.01 -0.43 -0.08 -0.01 -0.37 -0.08 0.01 0.05 0.01 19 1 0.03 -0.10 0.01 0.02 0.12 0.07 -0.01 -0.05 -0.01 20 35 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 1 0.10 0.22 0.07 0.51 0.41 0.15 -0.10 -0.10 -0.03 40 41 42 A A A Frequencies -- 1490.7505 1493.5954 1497.6868 Red. masses -- 2.0544 1.0735 1.0423 Frc consts -- 2.6899 1.4109 1.3775 IR Inten -- 7.2339 4.4470 5.8647 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.15 0.00 -0.00 -0.02 -0.00 -0.00 0.01 2 6 0.03 0.02 0.04 -0.01 0.00 0.00 -0.00 -0.00 -0.00 3 6 0.01 -0.01 0.01 -0.04 0.01 -0.04 0.02 0.01 -0.01 4 6 0.00 -0.00 -0.00 0.02 0.01 0.02 0.03 0.01 -0.03 5 1 -0.08 0.03 -0.00 0.10 -0.13 0.16 -0.44 -0.12 0.52 6 1 0.07 0.00 0.01 -0.37 -0.14 -0.06 -0.12 -0.48 -0.12 7 1 0.02 0.05 0.09 -0.07 0.03 -0.36 0.02 0.45 0.15 8 6 -0.07 -0.02 0.06 -0.01 -0.00 0.01 0.00 0.00 -0.00 9 6 0.13 0.04 -0.01 0.02 0.00 -0.00 -0.00 -0.00 -0.00 10 6 -0.02 -0.01 -0.12 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 11 6 -0.11 -0.03 0.03 -0.02 -0.01 0.00 0.01 0.00 -0.00 12 6 0.09 0.02 0.04 0.01 0.00 0.01 -0.00 -0.00 -0.00 13 1 -0.09 -0.03 0.20 -0.03 -0.02 0.04 0.00 0.00 -0.01 14 1 0.28 0.08 0.21 0.04 0.01 0.03 -0.02 -0.00 -0.01 15 1 0.07 0.02 0.59 0.01 0.00 0.07 -0.00 -0.00 -0.03 16 1 -0.25 -0.07 0.31 -0.03 -0.01 0.04 0.01 0.00 -0.01 17 1 0.14 0.04 0.17 0.03 0.01 0.03 -0.01 -0.00 -0.01 18 1 -0.15 0.02 -0.01 0.55 0.07 0.04 -0.13 0.01 -0.03 19 1 -0.03 0.01 -0.16 0.10 -0.07 0.56 0.01 -0.03 -0.09 20 35 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 21 1 -0.27 -0.13 -0.04 -0.02 -0.01 -0.01 0.03 0.03 0.01 43 44 45 A A A Frequencies -- 1509.3434 1531.6723 1622.4213 Red. masses -- 1.0769 2.1577 5.2085 Frc consts -- 1.4454 2.9824 8.0777 IR Inten -- 7.8665 4.3181 0.6988 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.13 0.04 -0.03 -0.05 -0.02 -0.28 2 6 -0.00 0.01 0.00 -0.03 -0.01 0.01 0.02 0.01 0.03 3 6 -0.04 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.00 0.00 4 6 -0.02 -0.02 -0.03 0.00 -0.00 -0.00 0.00 -0.00 0.00 5 1 -0.27 0.15 -0.09 -0.01 -0.00 0.01 -0.00 0.00 -0.00 6 1 0.50 0.05 0.05 -0.01 -0.00 -0.00 -0.01 0.01 0.00 7 1 0.10 0.08 0.55 0.00 0.01 0.00 -0.00 0.01 -0.01 8 6 -0.00 0.00 0.00 -0.08 -0.02 -0.08 0.14 0.04 0.17 9 6 -0.00 -0.00 -0.00 -0.08 -0.02 0.12 0.02 0.01 -0.21 10 6 0.00 0.00 0.00 0.10 0.03 -0.02 0.05 0.01 0.35 11 6 -0.00 -0.00 -0.00 -0.12 -0.03 -0.09 -0.10 -0.03 -0.19 12 6 0.00 0.00 0.00 -0.05 -0.02 0.11 -0.05 -0.02 0.19 13 1 -0.01 -0.01 0.01 0.39 0.12 -0.23 0.27 0.08 -0.06 14 1 0.01 0.00 0.00 0.46 0.13 0.14 0.23 0.06 -0.07 15 1 0.00 -0.00 -0.00 0.12 0.03 -0.00 -0.07 -0.02 -0.49 16 1 0.00 0.00 -0.00 0.38 0.11 -0.24 -0.23 -0.07 -0.02 17 1 0.00 -0.00 0.00 0.42 0.12 0.11 -0.32 -0.09 -0.01 18 1 0.37 0.12 0.02 -0.03 -0.02 -0.01 -0.03 -0.02 -0.01 19 1 0.05 0.02 0.39 -0.00 0.03 -0.01 -0.00 0.02 -0.02 20 35 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 21 1 0.01 0.00 0.00 -0.04 0.00 0.01 -0.21 -0.08 -0.02 46 47 48 A A A Frequencies -- 1640.6403 3027.3550 3047.2125 Red. masses -- 5.3320 1.0363 1.0605 Frc consts -- 8.4560 5.5959 5.8017 IR Inten -- 0.1323 23.7179 8.7264 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.05 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 6 0.02 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.00 0.01 -0.04 0.00 -0.05 4 6 -0.00 0.00 0.00 -0.02 0.04 -0.03 0.00 0.01 0.01 5 1 0.01 -0.00 -0.00 -0.19 -0.41 -0.26 -0.07 -0.13 -0.09 6 1 -0.00 -0.00 0.00 -0.08 -0.11 0.68 0.01 0.01 -0.03 7 1 -0.00 -0.01 -0.01 0.48 0.05 -0.11 0.01 0.00 0.00 8 6 0.27 0.08 0.03 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 6 -0.24 -0.07 0.12 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.13 0.04 -0.04 0.00 0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.27 -0.07 -0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 12 6 0.27 0.08 -0.13 0.00 -0.00 -0.00 0.00 0.00 0.00 13 1 -0.28 -0.09 0.32 -0.00 -0.00 0.00 -0.01 -0.00 -0.02 14 1 0.26 0.07 0.21 -0.00 -0.00 0.00 -0.00 -0.00 0.00 15 1 0.15 0.04 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 16 1 0.22 0.06 -0.26 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 1 -0.31 -0.09 -0.21 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 1 -0.00 0.00 0.00 0.01 0.01 -0.07 -0.09 -0.11 0.74 19 1 0.00 -0.02 -0.01 -0.02 -0.00 0.00 0.60 0.08 -0.13 20 35 0.00 -0.00 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 -0.01 0.01 0.01 -0.06 49 50 51 A A A Frequencies -- 3073.7117 3088.9643 3100.9905 Red. masses -- 1.1005 1.1007 1.1002 Frc consts -- 6.1261 6.1878 6.2335 IR Inten -- 3.0487 21.4825 27.5002 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 -0.01 -0.00 -0.00 0.02 0.00 0.00 -0.03 3 6 -0.06 -0.01 0.05 0.02 0.01 -0.03 -0.02 -0.00 0.01 4 6 0.03 -0.00 -0.04 -0.01 -0.04 -0.07 -0.07 -0.04 0.01 5 1 0.07 0.14 0.08 0.25 0.54 0.33 0.15 0.36 0.23 6 1 -0.04 -0.06 0.37 -0.06 -0.10 0.53 0.00 0.02 -0.18 7 1 -0.39 -0.04 0.07 -0.04 -0.01 -0.01 0.73 0.06 -0.16 8 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 6 -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 1 0.01 0.00 0.01 -0.01 -0.00 -0.01 0.00 0.00 0.01 14 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 15 1 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 0.01 0.00 -0.01 18 1 0.04 0.06 -0.44 -0.03 -0.05 0.34 0.01 0.02 -0.11 19 1 0.63 0.08 -0.11 -0.22 -0.03 0.04 0.28 0.03 -0.05 20 35 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 21 1 -0.03 -0.02 0.17 0.04 0.03 -0.25 -0.05 -0.03 0.30 52 53 54 A A A Frequencies -- 3111.9664 3157.4955 3164.0862 Red. masses -- 1.0903 1.0865 1.0869 Frc consts -- 6.2213 6.3821 6.4112 IR Inten -- 16.5067 4.5245 0.0534 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 0.01 -0.07 0.00 0.00 -0.00 -0.00 -0.00 0.00 3 6 0.02 0.01 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 0.02 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 1 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 6 1 -0.01 -0.03 0.14 -0.00 -0.00 0.00 0.00 0.00 -0.01 7 1 -0.18 -0.01 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 6 -0.00 -0.00 0.00 0.02 0.01 -0.06 -0.01 -0.00 0.04 9 6 -0.00 -0.00 -0.00 0.02 0.01 0.03 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.04 -0.01 0.01 11 6 -0.00 -0.00 -0.00 0.01 0.00 -0.02 0.02 0.01 -0.05 12 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.01 0.03 13 1 -0.01 -0.00 -0.01 -0.06 -0.02 -0.08 -0.25 -0.06 -0.34 14 1 -0.00 -0.00 0.00 -0.08 -0.02 0.21 -0.23 -0.07 0.60 15 1 -0.00 -0.00 0.00 0.29 0.08 -0.04 0.42 0.12 -0.06 16 1 0.01 0.00 0.01 -0.29 -0.08 -0.39 -0.02 -0.01 -0.02 17 1 0.02 0.01 -0.05 -0.27 -0.07 0.72 0.16 0.04 -0.41 18 1 -0.02 -0.04 0.27 -0.00 -0.00 0.00 0.00 0.00 -0.02 19 1 -0.23 -0.03 0.04 -0.00 -0.00 0.00 0.01 0.00 -0.00 20 35 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 21 1 -0.15 -0.09 0.88 -0.01 -0.01 0.04 0.00 0.00 -0.02 55 56 57 A A A Frequencies -- 3172.9205 3180.8832 3189.0392 Red. masses -- 1.0902 1.0935 1.0975 Frc consts -- 6.4664 6.5188 6.5760 IR Inten -- 10.5320 20.9941 10.8946 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 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 6 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 8 6 -0.01 -0.00 0.03 0.01 0.00 -0.02 0.01 0.00 -0.01 9 6 0.03 0.01 0.03 -0.03 -0.01 -0.04 -0.02 -0.01 -0.03 10 6 -0.04 -0.01 0.00 -0.02 -0.01 0.01 -0.05 -0.01 0.01 11 6 -0.01 -0.00 0.02 0.02 0.00 -0.03 -0.02 -0.00 0.04 12 6 -0.03 -0.01 -0.04 -0.03 -0.01 -0.04 0.02 0.01 0.02 13 1 0.31 0.08 0.42 0.37 0.09 0.50 -0.21 -0.05 -0.28 14 1 0.09 0.03 -0.25 -0.15 -0.04 0.39 0.18 0.05 -0.48 15 1 0.50 0.14 -0.07 0.23 0.07 -0.04 0.58 0.16 -0.09 16 1 -0.29 -0.08 -0.38 0.33 0.09 0.44 0.26 0.07 0.36 17 1 0.13 0.03 -0.33 -0.08 -0.02 0.21 -0.06 -0.02 0.14 18 1 -0.00 -0.00 0.02 -0.00 -0.00 0.02 0.00 0.00 -0.01 19 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 20 35 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 21 1 0.00 0.00 -0.02 -0.00 -0.00 0.01 -0.00 -0.00 0.01 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 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 35 and mass 78.91834 Atom 21 has atomic number 1 and mass 1.00783 Molecular mass: 198.00441 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1345.137518 3009.323574 3660.642320 X 0.997641 0.068652 -0.000178 Y -0.068652 0.997640 0.000679 Z 0.000224 -0.000665 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06439 0.02878 0.02366 Rotational constants (GHZ): 1.34168 0.59972 0.49301 Zero-point vibrational energy 459199.2 (Joules/Mol) 109.75123 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 54.63 110.40 160.82 246.07 262.25 (Kelvin) 340.71 367.90 421.21 595.80 604.46 735.39 821.37 910.11 943.28 1019.72 1096.81 1128.52 1206.68 1225.65 1313.13 1344.70 1408.76 1438.39 1465.15 1475.96 1510.98 1564.41 1576.56 1619.61 1703.71 1717.90 1736.23 1761.36 1828.36 1909.32 1947.79 1950.99 2008.05 2034.87 2144.86 2148.95 2154.84 2171.61 2203.73 2334.30 2360.52 4355.69 4384.26 4422.39 4444.33 4461.63 4477.43 4542.93 4552.41 4565.12 4576.58 4588.32 Zero-point correction= 0.174900 (Hartree/Particle) Thermal correction to Energy= 0.184862 Thermal correction to Enthalpy= 0.185807 Thermal correction to Gibbs Free Energy= 0.137744 Sum of electronic and zero-point Energies= -2923.662110 Sum of electronic and thermal Energies= -2923.652148 Sum of electronic and thermal Enthalpies= -2923.651204 Sum of electronic and thermal Free Energies= -2923.699267 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 116.003 36.856 101.157 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.754 Rotational 0.889 2.981 31.072 Vibrational 114.225 30.894 28.331 Vibration 1 0.594 1.982 5.362 Vibration 2 0.599 1.965 3.973 Vibration 3 0.607 1.940 3.238 Vibration 4 0.626 1.878 2.424 Vibration 5 0.630 1.864 2.305 Vibration 6 0.656 1.784 1.827 Vibration 7 0.666 1.753 1.691 Vibration 8 0.688 1.687 1.458 Vibration 9 0.778 1.440 0.912 Vibration 10 0.783 1.427 0.892 Vibration 11 0.866 1.225 0.631 Vibration 12 0.927 1.094 0.503 Q Log10(Q) Ln(Q) Total Bot 0.438907D-63 -63.357628 -145.886330 Total V=0 0.123194D+18 17.090590 39.352538 Vib (Bot) 0.290847D-77 -77.536336 -178.534012 Vib (Bot) 1 0.544985D+01 0.736384 1.695588 Vib (Bot) 2 0.268536D+01 0.429003 0.987816 Vib (Bot) 3 0.183161D+01 0.262833 0.605195 Vib (Bot) 4 0.117792D+01 0.071114 0.163747 Vib (Bot) 5 0.110104D+01 0.041801 0.096251 Vib (Bot) 6 0.829226D+00 -0.081327 -0.187262 Vib (Bot) 7 0.761182D+00 -0.118512 -0.272883 Vib (Bot) 8 0.652224D+00 -0.185603 -0.427367 Vib (Bot) 9 0.425931D+00 -0.370661 -0.853479 Vib (Bot) 10 0.417913D+00 -0.378914 -0.872483 Vib (Bot) 11 0.318365D+00 -0.497074 -1.144556 Vib (Bot) 12 0.269356D+00 -0.569674 -1.311723 Vib (V=0) 0.816360D+03 2.911882 6.704856 Vib (V=0) 1 0.597274D+01 0.776173 1.787205 Vib (V=0) 2 0.323152D+01 0.509406 1.172951 Vib (V=0) 3 0.239863D+01 0.379963 0.874897 Vib (V=0) 4 0.177964D+01 0.250333 0.576413 Vib (V=0) 5 0.170925D+01 0.232805 0.536053 Vib (V=0) 6 0.146831D+01 0.166817 0.384109 Vib (V=0) 7 0.141071D+01 0.149439 0.344095 Vib (V=0) 8 0.132183D+01 0.121174 0.279013 Vib (V=0) 9 0.115682D+01 0.063267 0.145678 Vib (V=0) 10 0.115165D+01 0.061321 0.141198 Vib (V=0) 11 0.109275D+01 0.038522 0.088700 Vib (V=0) 12 0.106794D+01 0.028546 0.065729 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.109513D+09 8.039466 18.511555 Rotational 0.137798D+07 6.139242 14.136127 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001617 -0.000012842 0.000007511 2 6 -0.000015416 0.000004393 -0.000016305 3 6 0.000019252 -0.000018315 0.000011096 4 6 -0.000009436 0.000022184 0.000000142 5 1 -0.000004619 0.000001314 0.000001830 6 1 -0.000002902 -0.000002803 -0.000001853 7 1 0.000000142 -0.000007413 -0.000005098 8 6 -0.000001185 0.000006204 0.000010537 9 6 0.000002972 0.000002174 -0.000007667 10 6 -0.000004136 -0.000006391 0.000002705 11 6 0.000005108 0.000003000 0.000007045 12 6 0.000005720 0.000010264 -0.000010009 13 1 -0.000001456 -0.000001671 -0.000000406 14 1 0.000000993 -0.000002194 -0.000001512 15 1 -0.000001537 -0.000000147 -0.000000150 16 1 -0.000001168 0.000000675 0.000000730 17 1 -0.000002517 0.000002388 0.000000144 18 1 -0.000000780 -0.000002676 -0.000002728 19 1 0.000004792 0.000004859 0.000005285 20 35 0.000009661 -0.000004392 -0.000001937 21 1 -0.000001872 0.000001388 0.000000640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022184 RMS 0.000007057 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020634 RMS 0.000003696 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 --- 0.00215 0.00232 0.00396 0.01590 0.01676 Eigenvalues --- 0.01729 0.02063 0.02293 0.02449 0.02629 Eigenvalues --- 0.02817 0.02877 0.03258 0.03780 0.03932 Eigenvalues --- 0.04521 0.04587 0.05521 0.06907 0.09431 Eigenvalues --- 0.10830 0.10972 0.11512 0.11971 0.12081 Eigenvalues --- 0.12349 0.12413 0.12831 0.13716 0.15248 Eigenvalues --- 0.15893 0.18827 0.19397 0.19608 0.20389 Eigenvalues --- 0.21258 0.21574 0.27012 0.28032 0.29241 Eigenvalues --- 0.31524 0.32957 0.33156 0.33389 0.33931 Eigenvalues --- 0.34270 0.34338 0.35239 0.35505 0.35556 Eigenvalues --- 0.35730 0.35891 0.40890 0.41225 0.45782 Eigenvalues --- 0.46070 0.50440 Angle between quadratic step and forces= 76.17 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00050904 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83403 -0.00001 0.00000 -0.00002 -0.00002 2.83401 R2 2.63752 -0.00001 0.00000 -0.00003 -0.00003 2.63749 R3 2.64198 0.00001 0.00000 0.00004 0.00004 2.64201 R4 2.88240 0.00001 0.00000 0.00008 0.00008 2.88247 R5 3.84161 -0.00001 0.00000 -0.00013 -0.00013 3.84148 R6 2.05494 0.00000 0.00000 0.00000 0.00000 2.05495 R7 2.89773 -0.00002 0.00000 -0.00009 -0.00009 2.89764 R8 2.06398 -0.00000 0.00000 0.00000 0.00000 2.06398 R9 2.06277 0.00001 0.00000 0.00001 0.00001 2.06278 R10 2.06351 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R11 2.06598 0.00000 0.00000 0.00001 0.00001 2.06599 R12 2.06237 0.00001 0.00000 0.00002 0.00002 2.06239 R13 2.62908 0.00000 0.00000 0.00003 0.00003 2.62911 R14 2.04942 0.00000 0.00000 -0.00000 -0.00000 2.04942 R15 2.62582 -0.00000 0.00000 -0.00003 -0.00003 2.62580 R16 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 R17 2.63251 0.00000 0.00000 0.00003 0.00003 2.63254 R18 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R19 2.62279 -0.00001 0.00000 -0.00003 -0.00003 2.62277 R20 2.04765 -0.00000 0.00000 -0.00000 -0.00000 2.04765 R21 2.04721 -0.00000 0.00000 -0.00000 -0.00000 2.04720 A1 2.08601 -0.00000 0.00000 0.00001 0.00001 2.08602 A2 2.12692 -0.00000 0.00000 -0.00002 -0.00002 2.12690 A3 2.07010 0.00000 0.00000 0.00001 0.00001 2.07011 A4 2.03401 -0.00000 0.00000 -0.00011 -0.00011 2.03390 A5 1.90937 0.00000 0.00000 0.00008 0.00008 1.90945 A6 1.91644 0.00000 0.00000 0.00001 0.00001 1.91645 A7 1.89068 -0.00000 0.00000 -0.00002 -0.00002 1.89066 A8 1.92268 0.00000 0.00000 0.00001 0.00001 1.92268 A9 1.77222 0.00000 0.00000 0.00005 0.00005 1.77227 A10 1.95563 -0.00001 0.00000 -0.00001 -0.00001 1.95562 A11 1.91671 -0.00000 0.00000 -0.00009 -0.00009 1.91663 A12 1.89232 0.00001 0.00000 0.00006 0.00006 1.89239 A13 1.92226 0.00000 0.00000 -0.00002 -0.00002 1.92224 A14 1.91506 0.00000 0.00000 0.00006 0.00006 1.91511 A15 1.85913 -0.00000 0.00000 -0.00000 -0.00000 1.85912 A16 1.92222 -0.00001 0.00000 -0.00003 -0.00003 1.92219 A17 1.94237 0.00000 0.00000 0.00002 0.00002 1.94238 A18 1.95006 0.00001 0.00000 0.00006 0.00006 1.95012 A19 1.87885 0.00000 0.00000 -0.00001 -0.00001 1.87884 A20 1.88470 0.00000 0.00000 0.00001 0.00001 1.88471 A21 1.88311 -0.00000 0.00000 -0.00005 -0.00005 1.88306 A22 2.10972 -0.00000 0.00000 -0.00001 -0.00001 2.10971 A23 2.08473 0.00000 0.00000 0.00002 0.00002 2.08475 A24 2.08874 0.00000 0.00000 -0.00001 -0.00001 2.08873 A25 2.09440 0.00000 0.00000 -0.00000 -0.00000 2.09440 A26 2.09102 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A27 2.09777 -0.00000 0.00000 0.00000 0.00000 2.09777 A28 2.08772 0.00000 0.00000 0.00001 0.00001 2.08774 A29 2.09835 -0.00000 0.00000 -0.00000 -0.00000 2.09834 A30 2.09711 -0.00000 0.00000 -0.00001 -0.00001 2.09710 A31 2.09906 -0.00000 0.00000 -0.00001 -0.00001 2.09905 A32 2.09451 -0.00000 0.00000 -0.00001 -0.00001 2.09450 A33 2.08961 0.00000 0.00000 0.00002 0.00002 2.08963 A34 2.10535 -0.00000 0.00000 -0.00001 -0.00001 2.10534 A35 2.09176 -0.00000 0.00000 -0.00003 -0.00003 2.09173 A36 2.08593 0.00000 0.00000 0.00003 0.00003 2.08596 D1 2.25675 0.00000 0.00000 -0.00074 -0.00074 2.25602 D2 -1.87504 -0.00000 0.00000 -0.00078 -0.00078 -1.87581 D3 0.05573 -0.00000 0.00000 -0.00068 -0.00068 0.05505 D4 -0.86582 0.00000 0.00000 -0.00069 -0.00069 -0.86652 D5 1.28557 -0.00000 0.00000 -0.00073 -0.00073 1.28484 D6 -3.06685 -0.00000 0.00000 -0.00063 -0.00063 -3.06748 D7 -3.11576 0.00000 0.00000 0.00015 0.00015 -3.11561 D8 0.02663 0.00000 0.00000 0.00011 0.00011 0.02674 D9 0.00743 0.00000 0.00000 0.00010 0.00010 0.00754 D10 -3.13336 0.00000 0.00000 0.00007 0.00007 -3.13330 D11 3.11728 -0.00000 0.00000 -0.00013 -0.00013 3.11715 D12 -0.04315 -0.00000 0.00000 -0.00015 -0.00015 -0.04330 D13 -0.00547 -0.00000 0.00000 -0.00008 -0.00008 -0.00555 D14 3.11730 -0.00000 0.00000 -0.00011 -0.00011 3.11719 D15 -1.11978 0.00000 0.00000 0.00007 0.00007 -1.11971 D16 1.02241 -0.00000 0.00000 -0.00002 -0.00002 1.02238 D17 3.04727 -0.00000 0.00000 -0.00004 -0.00004 3.04724 D18 3.00238 0.00000 0.00000 0.00006 0.00006 3.00244 D19 -1.13862 -0.00000 0.00000 -0.00003 -0.00003 -1.13866 D20 0.88624 -0.00000 0.00000 -0.00005 -0.00005 0.88620 D21 1.07813 0.00000 0.00000 0.00001 0.00001 1.07814 D22 -3.06288 -0.00000 0.00000 -0.00008 -0.00008 -3.06296 D23 -1.03801 -0.00000 0.00000 -0.00010 -0.00010 -1.03811 D24 -3.11039 -0.00000 0.00000 0.00016 0.00016 -3.11024 D25 -1.02812 -0.00000 0.00000 0.00014 0.00014 -1.02799 D26 1.07821 -0.00000 0.00000 0.00013 0.00013 1.07833 D27 1.03375 0.00000 0.00000 0.00029 0.00029 1.03404 D28 3.11602 0.00000 0.00000 0.00027 0.00027 3.11629 D29 -1.06083 0.00000 0.00000 0.00026 0.00026 -1.06057 D30 -1.00741 0.00000 0.00000 0.00027 0.00027 -1.00714 D31 1.07486 0.00000 0.00000 0.00025 0.00025 1.07511 D32 -3.10199 0.00000 0.00000 0.00024 0.00024 -3.10175 D33 -0.00429 -0.00000 0.00000 -0.00006 -0.00006 -0.00435 D34 3.13961 -0.00000 0.00000 -0.00004 -0.00004 3.13957 D35 3.13651 -0.00000 0.00000 -0.00002 -0.00002 3.13649 D36 -0.00278 -0.00000 0.00000 -0.00001 -0.00001 -0.00279 D37 -0.00095 -0.00000 0.00000 -0.00001 -0.00001 -0.00096 D38 -3.13894 0.00000 0.00000 0.00003 0.00003 -3.13891 D39 3.13833 -0.00000 0.00000 -0.00002 -0.00002 3.13831 D40 0.00033 0.00000 0.00000 0.00002 0.00002 0.00035 D41 0.00289 0.00000 0.00000 0.00003 0.00003 0.00292 D42 -3.13447 0.00000 0.00000 0.00004 0.00004 -3.13443 D43 3.14089 -0.00000 0.00000 -0.00001 -0.00001 3.14088 D44 0.00353 -0.00000 0.00000 0.00000 0.00000 0.00353 D45 0.00037 0.00000 0.00000 0.00002 0.00002 0.00038 D46 -3.12246 0.00000 0.00000 0.00004 0.00004 -3.12242 D47 3.13774 0.00000 0.00000 0.00000 0.00000 3.13774 D48 0.01491 0.00000 0.00000 0.00003 0.00003 0.01494 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001532 0.001800 YES RMS Displacement 0.000509 0.001200 YES Predicted change in Energy=-8.729773D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4997 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3957 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3981 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5253 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0329 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0874 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5334 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0922 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0916 -DE/DX = 0.0 ! ! R10 R(4,5) 1.092 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0933 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0914 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3912 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0845 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3895 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3931 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3879 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.5196 -DE/DX = 0.0 ! ! A2 A(2,1,12) 121.8636 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.6081 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.54 -DE/DX = 0.0 ! ! A5 A(1,2,20) 109.3989 -DE/DX = 0.0 ! ! A6 A(1,2,21) 109.8037 -DE/DX = 0.0 ! ! A7 A(3,2,20) 108.328 -DE/DX = 0.0 ! ! A8 A(3,2,21) 110.1612 -DE/DX = 0.0 ! ! A9 A(20,2,21) 101.541 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.0493 -DE/DX = 0.0 ! ! A11 A(2,3,18) 109.8195 -DE/DX = 0.0 ! ! A12 A(2,3,19) 108.4221 -DE/DX = 0.0 ! ! A13 A(4,3,18) 110.1372 -DE/DX = 0.0 ! ! A14 A(4,3,19) 109.7246 -DE/DX = 0.0 ! ! A15 A(18,3,19) 106.5201 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.1351 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.2894 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.7305 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.6501 -DE/DX = 0.0 ! ! A20 A(5,4,7) 107.9853 -DE/DX = 0.0 ! ! A21 A(6,4,7) 107.8944 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.8781 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.4462 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.6757 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.0002 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.8064 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.1933 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.6178 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.2264 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.1555 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.2671 -DE/DX = 0.0 ! ! A32 A(10,11,14) 120.0065 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.726 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6275 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.8487 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.515 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 129.3024 -DE/DX = 0.0 ! ! D2 D(8,1,2,20) -107.4316 -DE/DX = 0.0 ! ! D3 D(8,1,2,21) 3.1931 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) -49.608 -DE/DX = 0.0 ! ! D5 D(12,1,2,20) 73.658 -DE/DX = 0.0 ! ! D6 D(12,1,2,21) -175.7173 -DE/DX = 0.0 ! ! D7 D(2,1,8,9) -178.5199 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 1.5256 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.4259 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.5285 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 178.6068 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -2.4721 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.3132 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 178.608 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -64.1585 -DE/DX = 0.0 ! ! D16 D(1,2,3,18) 58.5796 -DE/DX = 0.0 ! ! D17 D(1,2,3,19) 174.5959 -DE/DX = 0.0 ! ! D18 D(20,2,3,4) 172.0237 -DE/DX = 0.0 ! ! D19 D(20,2,3,18) -65.2383 -DE/DX = 0.0 ! ! D20 D(20,2,3,19) 50.778 -DE/DX = 0.0 ! ! D21 D(21,2,3,4) 61.772 -DE/DX = 0.0 ! ! D22 D(21,2,3,18) -175.4899 -DE/DX = 0.0 ! ! D23 D(21,2,3,19) -59.4736 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -178.2125 -DE/DX = 0.0 ! ! D25 D(2,3,4,6) -58.9072 -DE/DX = 0.0 ! ! D26 D(2,3,4,7) 61.7768 -DE/DX = 0.0 ! ! D27 D(18,3,4,5) 59.2298 -DE/DX = 0.0 ! ! D28 D(18,3,4,6) 178.535 -DE/DX = 0.0 ! ! D29 D(18,3,4,7) -60.7809 -DE/DX = 0.0 ! ! D30 D(19,3,4,5) -57.7203 -DE/DX = 0.0 ! ! D31 D(19,3,4,6) 61.585 -DE/DX = 0.0 ! ! D32 D(19,3,4,7) -177.731 -DE/DX = 0.0 ! ! D33 D(1,8,9,10) -0.2458 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) 179.8863 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.7086 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.1593 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) -0.0542 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.8483 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.8132 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) 0.0191 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.1655 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.5918 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) 179.9597 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.2024 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) 0.021 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -178.9037 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.779 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 0.8543 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.100665D+01 0.255865D+01 0.853474D+01 x 0.576193D+00 0.146454D+01 0.488517D+01 y -0.702397D+00 -0.178531D+01 -0.595517D+01 z -0.433574D+00 -0.110203D+01 -0.367599D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.129978D+03 0.192608D+02 0.214305D+02 aniso 0.460165D+02 0.681894D+01 0.758709D+01 xx 0.113704D+03 0.168493D+02 0.187473D+02 yx 0.218975D+01 0.324487D+00 0.361041D+00 yy 0.119182D+03 0.176609D+02 0.196504D+02 zx -0.264850D+01 -0.392467D+00 -0.436679D+00 zy 0.117011D+02 0.173393D+01 0.192925D+01 zz 0.157049D+03 0.232723D+02 0.258939D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00129708 0.00659442 -0.00544612 6 1.62120234 1.97893847 -1.23730573 6 4.34346245 2.17287555 -0.30999482 6 4.49111096 2.98075239 2.46891689 1 6.46216720 3.15868411 3.05316767 1 3.58163734 4.81164850 2.76715062 1 3.57969105 1.61049005 3.71192031 6 -2.36376536 0.67817057 0.94953337 6 -3.88575595 -1.09527258 2.15390544 6 -3.06125307 -3.57506256 2.41037507 6 -0.70895269 -4.26948973 1.45404417 6 0.80759126 -2.49559225 0.25720463 1 2.61808068 -3.06832825 -0.50775639 1 -0.05956367 -6.20285831 1.63638950 1 -4.24282723 -4.96285578 3.34292975 1 -5.71466096 -0.53726270 2.88607058 1 -3.02094895 2.60875821 0.74691415 1 5.30399718 0.36557716 -0.57656482 1 5.33705876 3.54447955 -1.48748302 35 1.67697380 1.39530624 -5.03391693 1 0.69958517 3.81165071 -1.11657330 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.100665D+01 0.255865D+01 0.853474D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.100665D+01 0.255865D+01 0.853474D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.129978D+03 0.192608D+02 0.214305D+02 aniso 0.460165D+02 0.681894D+01 0.758709D+01 xx 0.130676D+03 0.193642D+02 0.215456D+02 yx 0.118772D+02 0.176002D+01 0.195828D+01 yy 0.128257D+03 0.190057D+02 0.211467D+02 zx -0.186492D+02 -0.276352D+01 -0.307483D+01 zy -0.146537D+02 -0.217145D+01 -0.241607D+01 zz 0.131002D+03 0.194125D+02 0.215993D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-311+G(2d,p)\C9H11Br1\ESSELMAN\10-Au g-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C9H11Br 1-bromo-1-phenylpropane conformer 2\\0,1\C,-0.0 020945246,-0.0000996038,0.0040690661\C,-0.0056555535,0.0054955327,1.50 37572004\C,1.3572493458,-0.002470033,2.1885670746\C,2.1398639987,-1.28 87656465,1.8982126736\H,3.094732749,-1.2754419998,2.4277686929\H,1.588 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THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) Job cpu time: 0 days 1 hours 20 minutes 59.2 seconds. Elapsed time: 0 days 0 hours 5 minutes 5.8 seconds. File lengths (MBytes): RWF= 266 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 10 20:58:53 2025.