Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/272942/Gau-346498.inp" -scrdir="/scratch/webmo-1704971/272942/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 346499. 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 1 ------------------------------------------- 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 1.49914 B2 1.52479 B3 1.5273 B4 1.09189 B5 1.09085 B6 1.09338 B7 1.3958 B8 1.39116 B9 1.38961 B10 1.3929 B11 1.39811 B12 1.08318 B13 1.08357 B14 1.08343 B15 1.08351 B16 1.08454 B17 1.09674 B18 1.09229 B19 2.03518 B20 1.08769 A1 115.68029 A2 114.49363 A3 110.44759 A4 111.42357 A5 111.1076 A6 119.43636 A7 120.85066 A8 120.00826 A9 119.62668 A10 118.64142 A11 119.86136 A12 119.72484 A13 120.21769 A14 120.19387 A15 119.68516 A16 109.30165 A17 110.40047 A18 109.32274 A19 109.68739 D1 -168.00005 D2 176.79986 D3 -63.11166 D4 57.34394 D5 129.24662 D6 -178.05174 D7 -0.25575 D8 -0.05895 D9 0.45644 D10 178.62174 D11 179.82613 D12 -179.84044 D13 179.78813 D14 179.67736 D15 58.04344 D16 -58.54766 D17 -106.46291 D18 3.86768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4991 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) 1.5248 estimate D2E/DX2 ! ! R5 R(2,20) 2.0352 estimate D2E/DX2 ! ! R6 R(2,21) 1.0877 estimate D2E/DX2 ! ! R7 R(3,4) 1.5273 estimate D2E/DX2 ! ! R8 R(3,18) 1.0967 estimate D2E/DX2 ! ! R9 R(3,19) 1.0923 estimate D2E/DX2 ! ! R10 R(4,5) 1.0919 estimate D2E/DX2 ! ! R11 R(4,6) 1.0908 estimate D2E/DX2 ! ! R12 R(4,7) 1.0934 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) 1.3896 estimate D2E/DX2 ! ! R16 R(9,16) 1.0835 estimate D2E/DX2 ! ! R17 R(10,11) 1.3929 estimate D2E/DX2 ! ! R18 R(10,15) 1.0834 estimate D2E/DX2 ! ! R19 R(11,12) 1.3881 estimate D2E/DX2 ! ! R20 R(11,14) 1.0836 estimate D2E/DX2 ! ! R21 R(12,13) 1.0832 estimate D2E/DX2 ! ! A1 A(2,1,8) 119.4364 estimate D2E/DX2 ! ! A2 A(2,1,12) 121.9047 estimate D2E/DX2 ! ! A3 A(8,1,12) 118.6414 estimate D2E/DX2 ! ! A4 A(1,2,3) 115.6803 estimate D2E/DX2 ! ! A5 A(1,2,20) 109.3227 estimate D2E/DX2 ! ! A6 A(1,2,21) 109.6874 estimate D2E/DX2 ! ! A7 A(3,2,20) 109.6181 estimate D2E/DX2 ! ! A8 A(3,2,21) 110.2002 estimate D2E/DX2 ! ! A9 A(20,2,21) 101.3749 estimate D2E/DX2 ! ! A10 A(2,3,4) 114.4936 estimate D2E/DX2 ! ! A11 A(2,3,18) 106.0303 estimate D2E/DX2 ! ! A12 A(2,3,19) 109.9047 estimate D2E/DX2 ! ! A13 A(4,3,18) 109.3017 estimate D2E/DX2 ! ! A14 A(4,3,19) 110.4005 estimate D2E/DX2 ! ! A15 A(18,3,19) 106.3045 estimate D2E/DX2 ! ! A16 A(3,4,5) 110.4476 estimate D2E/DX2 ! ! A17 A(3,4,6) 111.4236 estimate D2E/DX2 ! ! A18 A(3,4,7) 111.1076 estimate D2E/DX2 ! ! A19 A(5,4,6) 108.0404 estimate D2E/DX2 ! ! A20 A(5,4,7) 107.7008 estimate D2E/DX2 ! ! A21 A(6,4,7) 107.9781 estimate D2E/DX2 ! ! A22 A(1,8,9) 120.8507 estimate D2E/DX2 ! ! A23 A(1,8,17) 119.4641 estimate D2E/DX2 ! ! A24 A(9,8,17) 119.6852 estimate D2E/DX2 ! ! A25 A(8,9,10) 120.0083 estimate D2E/DX2 ! ! A26 A(8,9,16) 119.7977 estimate D2E/DX2 ! ! A27 A(10,9,16) 120.1939 estimate D2E/DX2 ! ! A28 A(9,10,11) 119.6267 estimate D2E/DX2 ! ! A29 A(9,10,15) 120.2177 estimate D2E/DX2 ! ! A30 A(11,10,15) 120.1553 estimate D2E/DX2 ! ! A31 A(10,11,12) 120.2697 estimate D2E/DX2 ! ! A32 A(10,11,14) 120.0051 estimate D2E/DX2 ! ! A33 A(12,11,14) 119.7248 estimate D2E/DX2 ! ! A34 A(1,12,11) 120.6018 estimate D2E/DX2 ! ! A35 A(1,12,13) 119.8614 estimate D2E/DX2 ! ! A36 A(11,12,13) 119.5289 estimate D2E/DX2 ! ! D1 D(8,1,2,3) 129.2466 estimate D2E/DX2 ! ! D2 D(8,1,2,20) -106.4629 estimate D2E/DX2 ! ! D3 D(8,1,2,21) 3.8677 estimate D2E/DX2 ! ! D4 D(12,1,2,3) -49.2111 estimate D2E/DX2 ! ! D5 D(12,1,2,20) 75.0794 estimate D2E/DX2 ! ! D6 D(12,1,2,21) -174.59 estimate D2E/DX2 ! ! D7 D(2,1,8,9) -178.0517 estimate D2E/DX2 ! ! D8 D(2,1,8,17) 2.015 estimate D2E/DX2 ! ! D9 D(12,1,8,9) 0.4564 estimate D2E/DX2 ! ! D10 D(12,1,8,17) -179.4768 estimate D2E/DX2 ! ! D11 D(2,1,12,11) 178.1197 estimate D2E/DX2 ! ! D12 D(2,1,12,13) -2.9087 estimate D2E/DX2 ! ! D13 D(8,1,12,11) -0.3499 estimate D2E/DX2 ! ! D14 D(8,1,12,13) 178.6217 estimate D2E/DX2 ! ! D15 D(1,2,3,4) -168.0001 estimate D2E/DX2 ! ! D16 D(1,2,3,18) -47.4145 estimate D2E/DX2 ! ! D17 D(1,2,3,19) 67.0855 estimate D2E/DX2 ! ! D18 D(20,2,3,4) 67.863 estimate D2E/DX2 ! ! D19 D(20,2,3,18) -171.5514 estimate D2E/DX2 ! ! D20 D(20,2,3,19) -57.0514 estimate D2E/DX2 ! ! D21 D(21,2,3,4) -42.8844 estimate D2E/DX2 ! ! D22 D(21,2,3,18) 77.7011 estimate D2E/DX2 ! ! D23 D(21,2,3,19) -167.7989 estimate D2E/DX2 ! ! D24 D(2,3,4,5) 176.7999 estimate D2E/DX2 ! ! D25 D(2,3,4,6) -63.1117 estimate D2E/DX2 ! ! D26 D(2,3,4,7) 57.3439 estimate D2E/DX2 ! ! D27 D(18,3,4,5) 58.0434 estimate D2E/DX2 ! ! D28 D(18,3,4,6) 178.1319 estimate D2E/DX2 ! ! D29 D(18,3,4,7) -61.4125 estimate D2E/DX2 ! ! D30 D(19,3,4,5) -58.5477 estimate D2E/DX2 ! ! D31 D(19,3,4,6) 61.5408 estimate D2E/DX2 ! ! D32 D(19,3,4,7) -178.0036 estimate D2E/DX2 ! ! D33 D(1,8,9,10) -0.2557 estimate D2E/DX2 ! ! D34 D(1,8,9,16) 179.8966 estimate D2E/DX2 ! ! D35 D(17,8,9,10) 179.6774 estimate D2E/DX2 ! ! D36 D(17,8,9,16) -0.1703 estimate D2E/DX2 ! ! D37 D(8,9,10,11) -0.0589 estimate D2E/DX2 ! ! D38 D(8,9,10,15) -179.8404 estimate D2E/DX2 ! ! D39 D(16,9,10,11) 179.7881 estimate D2E/DX2 ! ! D40 D(16,9,10,15) 0.0066 estimate D2E/DX2 ! ! D41 D(9,10,11,12) 0.164 estimate D2E/DX2 ! ! D42 D(9,10,11,14) -179.618 estimate D2E/DX2 ! ! D43 D(15,10,11,12) 179.9456 estimate D2E/DX2 ! ! D44 D(15,10,11,14) 0.1637 estimate D2E/DX2 ! ! D45 D(10,11,12,1) 0.0436 estimate D2E/DX2 ! ! D46 D(10,11,12,13) -178.9315 estimate D2E/DX2 ! ! D47 D(14,11,12,1) 179.8261 estimate D2E/DX2 ! ! D48 D(14,11,12,13) 0.8511 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 1.499141 3 6 0 1.374180 0.000000 2.159907 4 6 0 1.355712 -0.288966 3.659509 5 1 0 2.373510 -0.328951 4.052836 6 1 0 0.811943 0.481962 4.207168 7 1 0 0.880208 -1.250918 3.869310 8 6 0 -0.769066 -0.941403 -0.685976 9 6 0 -0.759559 -0.993944 -2.076108 10 6 0 0.018290 -0.098526 -2.800125 11 6 0 0.784649 0.849372 -2.126072 12 6 0 0.775365 0.898621 -0.738911 13 1 0 1.362282 1.651806 -0.227515 14 1 0 1.388623 1.554558 -2.684689 15 1 0 0.026241 -0.134737 -3.882916 16 1 0 -1.361869 -1.732835 -2.591134 17 1 0 -1.382125 -1.639360 -0.126290 18 1 0 1.956228 -0.776093 1.648314 19 1 0 1.882617 0.945994 1.960673 20 35 0 -1.082011 1.586735 2.172560 21 1 0 -0.592942 -0.835001 1.865572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499141 0.000000 3 C 2.559995 1.524790 0.000000 4 C 3.913242 2.566836 1.527301 0.000000 5 H 4.708210 3.501874 2.165652 1.091887 0.000000 6 H 4.311821 2.867917 2.177079 1.090846 1.766321 7 H 4.160664 2.820862 2.175054 1.093377 1.764556 8 C 1.395802 2.500488 3.684942 4.880942 5.719023 9 C 2.423857 3.787778 4.846091 6.153753 6.915367 10 C 2.801917 4.300434 5.142963 6.599382 7.250051 11 C 2.420184 3.805164 4.408923 5.924093 6.487822 12 C 1.398106 2.533296 3.093420 4.592741 5.198254 13 H 2.153146 2.750567 2.903169 4.344605 4.823628 14 H 3.398894 4.674330 5.087925 6.606703 7.064833 15 H 3.885342 5.383808 6.192803 7.660252 8.277896 16 H 3.401673 4.646262 5.749876 6.967104 7.750244 17 H 2.147957 2.690687 3.938454 4.863290 5.769494 18 H 2.673217 2.109835 1.096736 2.154721 2.481086 19 H 2.878088 2.156887 1.092294 2.165363 2.498721 20 Br 2.899740 2.035183 2.924169 3.416396 4.375604 21 H 2.128184 1.087694 2.157181 2.704370 3.720222 6 7 8 9 10 6 H 0.000000 7 H 1.766828 0.000000 8 C 5.335580 4.854538 0.000000 9 C 6.642852 6.172752 1.391157 0.000000 10 C 7.075946 6.822923 2.408318 1.389613 0.000000 11 C 6.343947 6.353342 2.773947 2.405180 1.392898 12 C 4.963733 5.085982 2.402865 2.779549 2.411652 13 H 4.619288 5.044024 3.387855 3.862577 3.389439 14 H 6.998623 7.147314 3.857499 3.388204 2.150308 15 H 8.151510 7.878587 3.391703 2.149482 1.083426 16 H 7.473131 6.855399 2.146487 1.083507 2.149298 17 H 5.300264 4.608021 1.084543 2.146145 3.388912 18 H 3.072430 2.513186 3.592139 4.614573 4.899317 19 H 2.531483 3.078009 4.195049 5.200005 5.218422 20 Br 2.991189 3.844676 3.828922 4.981472 5.364547 21 H 3.031693 2.521532 2.559832 3.948401 4.762849 11 12 13 14 15 11 C 0.000000 12 C 1.388066 0.000000 13 H 2.140579 1.083182 0.000000 14 H 1.083571 2.142987 2.459239 0.000000 15 H 2.151780 3.393197 4.282371 2.479022 0.000000 16 H 3.389929 3.863038 4.946058 4.287297 2.479812 17 H 3.858474 3.386948 4.286466 4.942020 4.284813 18 H 4.273256 3.146100 3.125092 4.952679 5.893275 19 H 4.232771 2.918219 2.357347 4.711027 6.225885 20 Br 4.744087 3.521365 3.426246 5.449582 6.392221 21 H 4.546217 3.414827 3.793168 5.508309 5.823991 16 17 18 19 20 16 H 0.000000 17 H 2.466699 0.000000 18 H 5.467910 3.878021 0.000000 19 H 6.198528 4.658112 1.751733 0.000000 20 Br 5.812972 3.972716 3.884416 3.040470 0.000000 21 H 4.610812 2.288519 2.559090 3.051127 2.489625 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 0.868265 0.286057 0.184382 2 6 0 -0.594781 0.517459 0.415406 3 6 0 -1.200295 1.706526 -0.322466 4 6 0 -2.601838 2.094437 0.144280 5 1 0 -2.947909 2.983968 -0.385991 6 1 0 -3.318575 1.292477 -0.037633 7 1 0 -2.612201 2.320072 1.214071 8 6 0 1.719264 0.129031 1.279557 9 6 0 3.087559 -0.046923 1.100318 10 6 0 3.622799 -0.073371 -0.181806 11 6 0 2.781955 0.075828 -1.282207 12 6 0 1.417278 0.253449 -1.101006 13 1 0 0.772139 0.350846 -1.965641 14 1 0 3.191934 0.049967 -2.284891 15 1 0 4.687578 -0.212783 -0.325411 16 1 0 3.732709 -0.165518 1.962701 17 1 0 1.306419 0.143592 2.282344 18 1 0 -0.516542 2.547393 -0.154376 19 1 0 -1.195851 1.518020 -1.398362 20 35 0 -1.626061 -1.173778 -0.051660 21 1 0 -0.788816 0.599223 1.482525 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5816347 0.5487221 0.4831420 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 742.2298420558 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= 2.14D-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) = -2923.83695335 A.U. after 14 cycles NFock= 14 Conv=0.31D-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 -- -482.79746 -62.45185 -56.27155 -56.26782 -56.26777 Alpha occ. eigenvalues -- -10.23973 -10.19554 -10.18627 -10.18507 -10.18389 Alpha occ. eigenvalues -- -10.18366 -10.18327 -10.18296 -10.16602 -8.67012 Alpha occ. eigenvalues -- -6.50074 -6.48884 -6.48870 -2.61103 -2.60773 Alpha occ. eigenvalues -- -2.60762 -2.59816 -2.59815 -0.87867 -0.83128 Alpha occ. eigenvalues -- -0.76512 -0.75988 -0.75162 -0.68121 -0.62888 Alpha occ. eigenvalues -- -0.61385 -0.58083 -0.52894 -0.48373 -0.47426 Alpha occ. eigenvalues -- -0.46224 -0.44713 -0.43485 -0.42395 -0.40007 Alpha occ. eigenvalues -- -0.38927 -0.37186 -0.36648 -0.35692 -0.35416 Alpha occ. eigenvalues -- -0.33751 -0.28135 -0.27668 -0.26654 -0.25581 Alpha virt. eigenvalues -- -0.04987 -0.02439 -0.00307 0.00301 0.00946 Alpha virt. eigenvalues -- 0.01335 0.02668 0.02955 0.03403 0.04408 Alpha virt. eigenvalues -- 0.05090 0.05588 0.06024 0.06277 0.07448 Alpha virt. eigenvalues -- 0.07839 0.08476 0.09014 0.09182 0.09530 Alpha virt. eigenvalues -- 0.09804 0.11030 0.11358 0.12188 0.12824 Alpha virt. eigenvalues -- 0.13674 0.13911 0.14425 0.15052 0.15538 Alpha virt. eigenvalues -- 0.15886 0.16708 0.17461 0.17845 0.18164 Alpha virt. eigenvalues -- 0.19196 0.19249 0.19709 0.19900 0.20200 Alpha virt. eigenvalues -- 0.21137 0.21366 0.21970 0.22217 0.22872 Alpha virt. eigenvalues -- 0.22951 0.23677 0.24080 0.24357 0.24906 Alpha virt. eigenvalues -- 0.25281 0.25970 0.26794 0.27213 0.27964 Alpha virt. eigenvalues -- 0.29528 0.30620 0.31145 0.32380 0.32565 Alpha virt. eigenvalues -- 0.32743 0.35049 0.36372 0.38428 0.39613 Alpha virt. eigenvalues -- 0.40195 0.40628 0.42149 0.43836 0.44248 Alpha virt. eigenvalues -- 0.46192 0.47227 0.48957 0.49691 0.50475 Alpha virt. eigenvalues -- 0.50826 0.51590 0.52090 0.52869 0.53337 Alpha virt. eigenvalues -- 0.54020 0.54996 0.55959 0.57013 0.58294 Alpha virt. eigenvalues -- 0.58359 0.60111 0.60803 0.62236 0.62384 Alpha virt. eigenvalues -- 0.62938 0.63237 0.63824 0.63882 0.64392 Alpha virt. eigenvalues -- 0.65298 0.66829 0.67702 0.68442 0.68658 Alpha virt. eigenvalues -- 0.70133 0.70615 0.71013 0.73215 0.73503 Alpha virt. eigenvalues -- 0.75747 0.76421 0.77081 0.77744 0.77929 Alpha virt. eigenvalues -- 0.79865 0.80347 0.80470 0.82136 0.82412 Alpha virt. eigenvalues -- 0.83203 0.84183 0.85539 0.87012 0.88997 Alpha virt. eigenvalues -- 0.90301 0.91956 0.96129 0.96824 0.97861 Alpha virt. eigenvalues -- 0.99454 1.02629 1.03677 1.05775 1.07388 Alpha virt. eigenvalues -- 1.09457 1.10591 1.12231 1.14913 1.17636 Alpha virt. eigenvalues -- 1.18582 1.20880 1.20963 1.22942 1.24640 Alpha virt. eigenvalues -- 1.26140 1.27655 1.28265 1.30638 1.32213 Alpha virt. eigenvalues -- 1.32507 1.33563 1.34698 1.36581 1.37792 Alpha virt. eigenvalues -- 1.39812 1.40636 1.42381 1.45681 1.46089 Alpha virt. eigenvalues -- 1.47118 1.50410 1.52507 1.55267 1.57484 Alpha virt. eigenvalues -- 1.61036 1.61596 1.64264 1.67967 1.69342 Alpha virt. eigenvalues -- 1.73207 1.74903 1.76170 1.77636 1.80984 Alpha virt. eigenvalues -- 1.85643 1.87378 1.91325 1.91700 1.93303 Alpha virt. eigenvalues -- 1.94928 1.97784 1.98866 1.99781 2.01636 Alpha virt. eigenvalues -- 2.03578 2.06951 2.10350 2.13252 2.14587 Alpha virt. eigenvalues -- 2.17582 2.18460 2.21191 2.22042 2.26771 Alpha virt. eigenvalues -- 2.28344 2.32504 2.33361 2.33799 2.36004 Alpha virt. eigenvalues -- 2.36952 2.39644 2.40383 2.47843 2.48976 Alpha virt. eigenvalues -- 2.52978 2.59462 2.65439 2.65799 2.66265 Alpha virt. eigenvalues -- 2.66688 2.69168 2.72650 2.74285 2.75299 Alpha virt. eigenvalues -- 2.76532 2.77519 2.79290 2.83291 2.83904 Alpha virt. eigenvalues -- 2.85484 2.88094 2.89701 2.89969 2.92456 Alpha virt. eigenvalues -- 2.97330 3.00665 3.05525 3.07327 3.10954 Alpha virt. eigenvalues -- 3.11050 3.13576 3.16312 3.17256 3.19551 Alpha virt. eigenvalues -- 3.23278 3.25738 3.26208 3.28033 3.29537 Alpha virt. eigenvalues -- 3.29752 3.29961 3.31047 3.33590 3.37267 Alpha virt. eigenvalues -- 3.38405 3.39385 3.42249 3.43341 3.44645 Alpha virt. eigenvalues -- 3.46646 3.47178 3.48525 3.50155 3.53084 Alpha virt. eigenvalues -- 3.54661 3.55649 3.56712 3.58253 3.59317 Alpha virt. eigenvalues -- 3.60209 3.61058 3.64572 3.65654 3.66579 Alpha virt. eigenvalues -- 3.68027 3.72313 3.74673 3.75470 3.77557 Alpha virt. eigenvalues -- 3.78432 3.84147 3.84599 3.87836 3.88075 Alpha virt. eigenvalues -- 3.92772 3.94600 3.96617 3.97244 4.00754 Alpha virt. eigenvalues -- 4.09272 4.12377 4.22064 4.23224 4.25418 Alpha virt. eigenvalues -- 4.25979 4.39128 4.52498 4.55222 4.58454 Alpha virt. eigenvalues -- 4.66418 4.82314 4.89769 5.29399 6.26359 Alpha virt. eigenvalues -- 6.27915 6.35015 6.37995 6.41894 6.94322 Alpha virt. eigenvalues -- 7.63626 7.68236 7.80125 23.64932 23.87302 Alpha virt. eigenvalues -- 23.92588 23.99902 24.01567 24.03890 24.09355 Alpha virt. eigenvalues -- 24.11192 24.14709 48.14615 289.84370 289.88784 Alpha virt. eigenvalues -- 290.032861020.98859 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.404523 -3.500108 0.480560 -0.268799 0.000106 -0.011209 2 C -3.500108 8.620270 -0.441148 0.224446 0.027310 -0.006616 3 C 0.480560 -0.441148 5.475573 0.007634 -0.047347 -0.042234 4 C -0.268799 0.224446 0.007634 5.454109 0.393937 0.433727 5 H 0.000106 0.027310 -0.047347 0.393937 0.568088 -0.027210 6 H -0.011209 -0.006616 -0.042234 0.433727 -0.027210 0.532266 7 H 0.001804 -0.024189 -0.033608 0.418627 -0.028589 -0.031069 8 C -1.762653 1.360673 -0.212744 0.077782 -0.002547 -0.002479 9 C 0.593539 -0.431299 0.004210 -0.011238 0.000224 0.000130 10 C -0.642313 0.076324 0.008595 0.001079 -0.000018 -0.000014 11 C 0.506293 -0.588035 0.058129 -0.017099 0.000188 0.000458 12 C -0.266522 -0.033488 0.223660 -0.084601 0.005461 0.005549 13 H -0.075752 0.038788 -0.005964 0.002603 0.000028 -0.000009 14 H 0.034123 0.000332 -0.000222 -0.000063 0.000000 0.000000 15 H -0.007289 0.001156 -0.000072 -0.000006 -0.000000 -0.000000 16 H 0.020732 0.003634 0.000125 -0.000026 0.000000 -0.000000 17 H -0.118002 0.012605 -0.002247 0.000346 0.000001 0.000006 18 H -0.000812 -0.054152 0.432256 -0.046305 -0.005078 0.007363 19 H -0.029981 -0.022592 0.405603 -0.018190 -0.004564 -0.005543 20 Br -0.130597 0.270138 -0.073939 -0.049557 -0.000481 0.003579 21 H -0.260643 0.546094 -0.066030 -0.000126 -0.000302 0.000167 7 8 9 10 11 12 1 C 0.001804 -1.762653 0.593539 -0.642313 0.506293 -0.266522 2 C -0.024189 1.360673 -0.431299 0.076324 -0.588035 -0.033488 3 C -0.033608 -0.212744 0.004210 0.008595 0.058129 0.223660 4 C 0.418627 0.077782 -0.011238 0.001079 -0.017099 -0.084601 5 H -0.028589 -0.002547 0.000224 -0.000018 0.000188 0.005461 6 H -0.031069 -0.002479 0.000130 -0.000014 0.000458 0.005549 7 H 0.575256 0.003616 -0.000537 0.000063 -0.000417 -0.003570 8 C 0.003616 9.073503 -0.345919 0.274308 -0.655526 -2.161942 9 C -0.000537 -0.345919 5.784477 0.251315 0.412297 -0.353863 10 C 0.000063 0.274308 0.251315 5.203870 0.290524 0.236510 11 C -0.000417 -0.655526 0.412297 0.290524 5.788662 0.117061 12 C -0.003570 -2.161942 -0.353863 0.236510 0.117061 8.526848 13 H 0.000001 0.027233 -0.009516 0.018204 -0.069282 0.406882 14 H 0.000000 -0.002343 0.023549 -0.071400 0.431092 -0.079573 15 H 0.000000 0.030170 -0.076430 0.436394 -0.080450 0.033442 16 H -0.000000 -0.042840 0.410667 -0.069765 0.024133 -0.010420 17 H 0.000002 0.463433 -0.042033 0.025294 -0.003641 -0.007905 18 H -0.007124 -0.033385 -0.000572 -0.000135 0.000671 0.032679 19 H 0.007354 0.009899 0.000473 -0.000905 0.006281 -0.017395 20 Br 0.001949 -0.037374 -0.026976 0.012332 -0.002450 0.146585 21 H 0.004764 0.176498 0.024985 -0.000151 -0.004490 -0.107219 13 14 15 16 17 18 1 C -0.075752 0.034123 -0.007289 0.020732 -0.118002 -0.000812 2 C 0.038788 0.000332 0.001156 0.003634 0.012605 -0.054152 3 C -0.005964 -0.000222 -0.000072 0.000125 -0.002247 0.432256 4 C 0.002603 -0.000063 -0.000006 -0.000026 0.000346 -0.046305 5 H 0.000028 0.000000 -0.000000 0.000000 0.000001 -0.005078 6 H -0.000009 0.000000 -0.000000 -0.000000 0.000006 0.007363 7 H 0.000001 0.000000 0.000000 -0.000000 0.000002 -0.007124 8 C 0.027233 -0.002343 0.030170 -0.042840 0.463433 -0.033385 9 C -0.009516 0.023549 -0.076430 0.410667 -0.042033 -0.000572 10 C 0.018204 -0.071400 0.436394 -0.069765 0.025294 -0.000135 11 C -0.069282 0.431092 -0.080450 0.024133 -0.003641 0.000671 12 C 0.406882 -0.079573 0.033442 -0.010420 -0.007905 0.032679 13 H 0.579823 -0.006112 -0.000436 0.000103 -0.000408 -0.000044 14 H -0.006112 0.589265 -0.005529 -0.000416 0.000102 0.000016 15 H -0.000436 -0.005529 0.589189 -0.005674 -0.000427 -0.000001 16 H 0.000103 -0.000416 -0.005674 0.589048 -0.006146 0.000001 17 H -0.000408 0.000102 -0.000427 -0.006146 0.586371 0.000237 18 H -0.000044 0.000016 -0.000001 0.000001 0.000237 0.582104 19 H 0.002574 0.000021 -0.000000 -0.000000 0.000037 -0.037755 20 Br 0.001447 0.000302 -0.000188 0.000118 0.001256 0.009343 21 H -0.000038 0.000026 -0.000004 -0.000098 0.008400 -0.004248 19 20 21 1 C -0.029981 -0.130597 -0.260643 2 C -0.022592 0.270138 0.546094 3 C 0.405603 -0.073939 -0.066030 4 C -0.018190 -0.049557 -0.000126 5 H -0.004564 -0.000481 -0.000302 6 H -0.005543 0.003579 0.000167 7 H 0.007354 0.001949 0.004764 8 C 0.009899 -0.037374 0.176498 9 C 0.000473 -0.026976 0.024985 10 C -0.000905 0.012332 -0.000151 11 C 0.006281 -0.002450 -0.004490 12 C -0.017395 0.146585 -0.107219 13 H 0.002574 0.001447 -0.000038 14 H 0.000021 0.000302 0.000026 15 H -0.000000 -0.000188 -0.000004 16 H -0.000000 0.000118 -0.000098 17 H 0.000037 0.001256 0.008400 18 H -0.037755 0.009343 -0.004248 19 H 0.584019 0.002125 0.007841 20 Br 0.002125 35.019776 -0.033266 21 H 0.007841 -0.033266 0.587601 Mulliken charges: 1 1 C 1.033001 2 C -0.080145 3 C -0.170790 4 C -0.518280 5 H 0.120794 6 H 0.143136 7 H 0.115663 8 C -0.237365 9 C -0.207482 10 C -0.050110 11 C -0.214399 12 C -0.608182 13 H 0.089876 14 H 0.086831 15 H 0.086156 16 H 0.086825 17 H 0.082722 18 H 0.124939 19 H 0.110700 20 Br -0.114124 21 H 0.120235 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.033001 2 C 0.040090 3 C 0.064848 4 C -0.138686 8 C -0.154644 9 C -0.120658 10 C 0.036045 11 C -0.127568 12 C -0.518305 20 Br -0.114124 Electronic spatial extent (au): = 2369.5641 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3716 Y= 1.9919 Z= 0.2469 Tot= 2.4310 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.9251 YY= -76.7170 ZZ= -69.0675 XY= -3.6574 XZ= 0.0178 YZ= 0.0207 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3115 YY= -4.4804 ZZ= 3.1690 XY= -3.6574 XZ= 0.0178 YZ= 0.0207 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.0681 YYY= -35.1162 ZZZ= -0.4764 XYY= -30.0303 XXY= -14.9516 XXZ= -2.1489 XZZ= -9.3114 YZZ= -10.2410 YYZ= -2.1329 XYZ= -0.9599 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1990.6132 YYYY= -592.4449 ZZZZ= -349.5544 XXXY= 36.6570 XXXZ= 6.3866 YYYX= 59.4857 YYYZ= 2.0250 ZZZX= 0.4131 ZZZY= 1.2658 XXYY= -475.5007 XXZZ= -390.5609 YYZZ= -170.3025 XXYZ= -1.1171 YYXZ= 5.9746 ZZXY= 14.4053 N-N= 7.422298420558D+02 E-N=-8.448494243638D+03 KE= 2.919413124346D+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 0.000008991 0.000700829 -0.000003255 2 6 -0.000013518 -0.000721385 0.000039320 3 6 0.000094504 -0.000644744 -0.000155889 4 6 -0.000059989 0.000662944 0.000125083 5 1 0.000000541 -0.000000223 -0.000000812 6 1 -0.000004560 0.000003862 -0.000007521 7 1 0.000001136 -0.000002139 -0.000001267 8 6 -0.000006594 0.000006862 -0.000002830 9 6 -0.000003954 0.000004378 -0.000004518 10 6 -0.000009645 -0.000006041 0.000001721 11 6 0.000002477 -0.000002167 0.000002178 12 6 0.000003246 -0.000005428 0.000007209 13 1 0.000004595 0.000002442 -0.000004359 14 1 -0.000002164 0.000001797 0.000000039 15 1 -0.000000502 0.000002173 0.000000540 16 1 -0.000000118 0.000000224 0.000000073 17 1 -0.000000008 -0.000001085 0.000002077 18 1 -0.000001311 -0.000002123 -0.000002894 19 1 -0.000006984 -0.000000618 0.000003072 20 35 -0.000005744 -0.000000496 0.000004796 21 1 -0.000000398 0.000000938 -0.000002761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000721385 RMS 0.000174653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000625090 RMS 0.000103413 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 --- 0.00405 0.00438 0.00777 0.01583 0.02139 Eigenvalues --- 0.02172 0.02181 0.02198 0.02203 0.02211 Eigenvalues --- 0.02216 0.02223 0.03381 0.04415 0.04849 Eigenvalues --- 0.05496 0.05515 0.05604 0.08675 0.11128 Eigenvalues --- 0.12454 0.12969 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18659 0.21940 0.22000 0.22000 0.23196 Eigenvalues --- 0.23471 0.24991 0.29674 0.29910 0.32468 Eigenvalues --- 0.34046 0.34425 0.34549 0.34595 0.34715 Eigenvalues --- 0.35081 0.35451 0.35566 0.35574 0.35584 Eigenvalues --- 0.35613 0.42424 0.42536 0.46362 0.46605 Eigenvalues --- 0.47171 0.47474 RFO step: Lambda=-9.63370396D-05 EMin= 4.04808680D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02831139 RMS(Int)= 0.00036764 Iteration 2 RMS(Cart)= 0.00056822 RMS(Int)= 0.00000278 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83297 0.00000 0.00000 0.00001 0.00001 2.83297 R2 2.63768 0.00000 0.00000 0.00001 0.00001 2.63769 R3 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R4 2.88144 0.00000 0.00000 0.00001 0.00001 2.88144 R5 3.84594 0.00000 0.00000 0.00003 0.00003 3.84597 R6 2.05544 -0.00000 0.00000 -0.00000 -0.00000 2.05544 R7 2.88618 -0.00001 0.00000 -0.00004 -0.00004 2.88614 R8 2.07253 0.00000 0.00000 0.00000 0.00000 2.07253 R9 2.06414 -0.00000 0.00000 -0.00001 -0.00001 2.06412 R10 2.06337 -0.00000 0.00000 -0.00000 -0.00000 2.06337 R11 2.06140 0.00000 0.00000 0.00001 0.00001 2.06141 R12 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R13 2.62891 -0.00000 0.00000 -0.00001 -0.00001 2.62890 R14 2.04949 0.00000 0.00000 0.00001 0.00001 2.04950 R15 2.62599 -0.00001 0.00000 -0.00002 -0.00002 2.62597 R16 2.04753 0.00000 0.00000 0.00000 0.00000 2.04753 R17 2.63220 0.00001 0.00000 0.00001 0.00001 2.63221 R18 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R19 2.62306 0.00000 0.00000 0.00001 0.00001 2.62307 R20 2.04765 -0.00000 0.00000 -0.00000 -0.00000 2.04765 R21 2.04692 0.00000 0.00000 0.00001 0.00001 2.04692 A1 2.08456 -0.00002 0.00000 -0.00008 -0.00008 2.08448 A2 2.12764 0.00002 0.00000 0.00009 0.00009 2.12773 A3 2.07068 0.00000 0.00000 0.00000 0.00000 2.07069 A4 2.01900 0.00004 0.00000 -0.00017 -0.00018 2.01882 A5 1.90804 -0.00024 0.00000 -0.00332 -0.00332 1.90472 A6 1.91441 0.00021 0.00000 0.00395 0.00395 1.91836 A7 1.91320 -0.00003 0.00000 -0.00211 -0.00211 1.91108 A8 1.92336 0.00001 0.00000 0.00212 0.00211 1.92547 A9 1.76933 0.00000 0.00000 -0.00059 -0.00058 1.76874 A10 1.99829 -0.00002 0.00000 -0.00021 -0.00023 1.99806 A11 1.85058 -0.00000 0.00000 0.00253 0.00252 1.85310 A12 1.91820 0.00001 0.00000 -0.00242 -0.00243 1.91577 A13 1.90767 0.00025 0.00000 0.00460 0.00460 1.91227 A14 1.92685 -0.00023 0.00000 -0.00432 -0.00432 1.92253 A15 1.85536 -0.00000 0.00000 0.00025 0.00026 1.85563 A16 1.92767 0.00000 0.00000 0.00002 0.00002 1.92769 A17 1.94471 -0.00001 0.00000 -0.00009 -0.00009 1.94461 A18 1.93919 0.00000 0.00000 0.00001 0.00001 1.93920 A19 1.88566 0.00001 0.00000 0.00003 0.00003 1.88570 A20 1.87973 0.00000 0.00000 0.00002 0.00002 1.87975 A21 1.88457 0.00001 0.00000 0.00002 0.00002 1.88459 A22 2.10924 0.00001 0.00000 0.00003 0.00003 2.10927 A23 2.08504 -0.00000 0.00000 -0.00002 -0.00002 2.08502 A24 2.08890 -0.00000 0.00000 -0.00000 -0.00000 2.08890 A25 2.09454 -0.00000 0.00000 -0.00002 -0.00002 2.09452 A26 2.09086 0.00000 0.00000 0.00001 0.00001 2.09087 A27 2.09778 0.00000 0.00000 0.00001 0.00001 2.09779 A28 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A29 2.09819 0.00000 0.00000 0.00001 0.00001 2.09820 A30 2.09711 -0.00000 0.00000 -0.00001 -0.00001 2.09710 A31 2.09910 0.00000 0.00000 0.00002 0.00002 2.09913 A32 2.09448 -0.00000 0.00000 -0.00001 -0.00001 2.09447 A33 2.08959 -0.00000 0.00000 -0.00001 -0.00001 2.08958 A34 2.10490 -0.00001 0.00000 -0.00003 -0.00003 2.10487 A35 2.09198 0.00001 0.00000 0.00006 0.00006 2.09203 A36 2.08617 -0.00000 0.00000 -0.00002 -0.00002 2.08615 D1 2.25578 0.00016 0.00000 0.00489 0.00489 2.26067 D2 -1.85813 -0.00006 0.00000 -0.00080 -0.00079 -1.85892 D3 0.06750 -0.00007 0.00000 -0.00118 -0.00119 0.06632 D4 -0.85890 0.00015 0.00000 0.00454 0.00454 -0.85435 D5 1.31038 -0.00006 0.00000 -0.00114 -0.00114 1.30925 D6 -3.04717 -0.00008 0.00000 -0.00153 -0.00153 -3.04870 D7 -3.10759 -0.00001 0.00000 -0.00039 -0.00039 -3.10798 D8 0.03517 -0.00001 0.00000 -0.00030 -0.00030 0.03486 D9 0.00797 -0.00000 0.00000 -0.00006 -0.00006 0.00791 D10 -3.13246 0.00000 0.00000 0.00003 0.00003 -3.13243 D11 3.10877 0.00001 0.00000 0.00038 0.00038 3.10915 D12 -0.05077 0.00000 0.00000 0.00028 0.00028 -0.05048 D13 -0.00611 0.00000 0.00000 0.00004 0.00004 -0.00607 D14 3.11754 -0.00000 0.00000 -0.00006 -0.00006 3.11748 D15 -2.93215 -0.00063 0.00000 -0.05386 -0.05386 -2.98602 D16 -0.82754 -0.00032 0.00000 -0.04645 -0.04645 -0.87399 D17 1.17086 -0.00031 0.00000 -0.04598 -0.04598 1.12488 D18 1.18443 -0.00030 0.00000 -0.04754 -0.04754 1.13689 D19 -2.99414 0.00001 0.00000 -0.04013 -0.04013 -3.03427 D20 -0.99573 0.00001 0.00000 -0.03966 -0.03966 -1.03539 D21 -0.74847 -0.00029 0.00000 -0.04683 -0.04683 -0.79530 D22 1.35614 0.00002 0.00000 -0.03942 -0.03942 1.31672 D23 -2.92864 0.00002 0.00000 -0.03895 -0.03895 -2.96759 D24 3.08574 0.00012 0.00000 0.00472 0.00472 3.09046 D25 -1.10151 0.00012 0.00000 0.00472 0.00471 -1.09679 D26 1.00084 0.00012 0.00000 0.00468 0.00468 1.00552 D27 1.01305 -0.00005 0.00000 -0.00165 -0.00165 1.01140 D28 3.10899 -0.00005 0.00000 -0.00165 -0.00166 3.10733 D29 -1.07185 -0.00005 0.00000 -0.00169 -0.00169 -1.07354 D30 -1.02185 -0.00006 0.00000 -0.00218 -0.00218 -1.02403 D31 1.07409 -0.00006 0.00000 -0.00219 -0.00218 1.07191 D32 -3.10675 -0.00007 0.00000 -0.00222 -0.00222 -3.10897 D33 -0.00446 0.00000 0.00000 0.00002 0.00002 -0.00444 D34 3.13979 0.00000 0.00000 0.00003 0.00003 3.13982 D35 3.13596 -0.00000 0.00000 -0.00007 -0.00007 3.13589 D36 -0.00297 -0.00000 0.00000 -0.00006 -0.00006 -0.00303 D37 -0.00103 0.00000 0.00000 0.00004 0.00004 -0.00099 D38 -3.13881 0.00000 0.00000 0.00004 0.00004 -3.13877 D39 3.13789 0.00000 0.00000 0.00003 0.00003 3.13792 D40 0.00012 0.00000 0.00000 0.00003 0.00003 0.00015 D41 0.00286 -0.00000 0.00000 -0.00006 -0.00006 0.00280 D42 -3.13492 0.00000 0.00000 0.00006 0.00006 -3.13486 D43 3.14064 -0.00000 0.00000 -0.00006 -0.00006 3.14058 D44 0.00286 0.00000 0.00000 0.00006 0.00006 0.00292 D45 0.00076 0.00000 0.00000 0.00002 0.00002 0.00078 D46 -3.12294 0.00000 0.00000 0.00011 0.00011 -3.12283 D47 3.13856 -0.00000 0.00000 -0.00010 -0.00010 3.13846 D48 0.01485 -0.00000 0.00000 -0.00001 -0.00001 0.01485 Item Value Threshold Converged? Maximum Force 0.000625 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.110800 0.001800 NO RMS Displacement 0.028318 0.001200 NO Predicted change in Energy=-4.903551D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000680 -0.012687 -0.001399 2 6 0 0.002677 -0.027738 1.497668 3 6 0 1.377845 -0.027740 2.156386 4 6 0 1.356472 -0.258396 3.665997 5 1 0 2.373898 -0.297313 4.060390 6 1 0 0.823827 0.540595 4.183544 7 1 0 0.867799 -1.204834 3.912834 8 6 0 -0.769411 -0.947152 -0.695669 9 6 0 -0.762214 -0.985548 -2.086275 10 6 0 0.014351 -0.082718 -2.802404 11 6 0 0.781774 0.858322 -2.119989 12 6 0 0.774779 0.893475 -0.732383 13 1 0 1.362433 1.641540 -0.214355 14 1 0 1.384710 1.569260 -2.672401 15 1 0 0.020495 -0.107863 -3.885520 16 1 0 -1.365315 -1.719217 -2.607799 17 1 0 -1.381526 -1.650796 -0.142098 18 1 0 1.949284 -0.827952 1.670637 19 1 0 1.898028 0.904559 1.925472 20 35 0 -1.078324 1.555003 2.182070 21 1 0 -0.589982 -0.864485 1.860547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499144 0.000000 3 C 2.559853 1.524794 0.000000 4 C 3.917695 2.566635 1.527280 0.000000 5 H 4.712888 3.501844 2.165647 1.091887 0.000000 6 H 4.300866 2.865523 2.176996 1.090849 1.766346 7 H 4.182622 2.822591 2.175042 1.093377 1.764569 8 C 1.395807 2.500434 3.686495 4.900805 5.737838 9 C 2.423875 3.787757 4.847414 6.173023 6.934721 10 C 2.801914 4.300439 5.143125 6.608507 7.260266 11 C 2.420163 3.805199 4.407697 5.920724 6.485942 12 C 1.398105 2.533358 3.091490 4.583767 5.190938 13 H 2.153181 2.750717 2.899508 4.320524 4.801631 14 H 3.398875 4.674387 5.086024 6.596698 7.056421 15 H 3.885337 5.383813 6.193016 7.670261 8.289263 16 H 3.401691 4.646220 5.751823 6.993041 7.776134 17 H 2.147950 2.690570 3.940999 4.892545 5.796209 18 H 2.693959 2.111762 1.096738 2.158074 2.484511 19 H 2.855539 2.155122 1.092288 2.162215 2.495762 20 Br 2.896454 2.035200 2.922072 3.379155 4.344768 21 H 2.131030 1.087692 2.158705 2.723174 3.734379 6 7 8 9 10 6 H 0.000000 7 H 1.766844 0.000000 8 C 5.344018 4.897464 0.000000 9 C 6.644943 6.220477 1.391154 0.000000 10 C 7.060258 6.861628 2.408290 1.389603 0.000000 11 C 6.311676 6.376438 2.773914 2.405180 1.392905 12 C 4.928820 5.097999 2.402869 2.779586 2.411678 13 H 4.565490 5.037876 3.387882 3.862615 3.389452 14 H 6.955339 7.164365 3.857466 3.388196 2.150306 15 H 8.134841 7.920580 3.391682 2.149476 1.083425 16 H 7.484746 6.911587 2.146491 1.083507 2.149297 17 H 5.327003 4.658414 1.084546 2.146142 3.388889 18 H 3.074781 2.517756 3.606233 4.635886 4.930257 19 H 2.526909 3.075795 4.173062 5.171412 5.184184 20 Br 2.941616 3.794686 3.825911 4.977258 5.359203 21 H 3.060951 2.540245 2.563839 3.952433 4.766497 11 12 13 14 15 11 C 0.000000 12 C 1.388069 0.000000 13 H 2.140569 1.083185 0.000000 14 H 1.083570 2.142982 2.459210 0.000000 15 H 2.151780 3.393213 4.282366 2.479008 0.000000 16 H 3.389934 3.863074 4.946095 4.287294 2.479819 17 H 3.858444 3.386946 4.286491 4.941990 4.284800 18 H 4.309924 3.180767 3.161642 4.992730 5.925338 19 H 4.196894 2.885482 2.325696 4.673945 6.190134 20 Br 4.738465 3.516483 3.421643 5.443587 6.386563 21 H 4.549115 3.417058 3.794378 5.510912 5.827731 16 17 18 19 20 16 H 0.000000 17 H 2.466703 0.000000 18 H 5.485064 3.880383 0.000000 19 H 6.171235 4.643292 1.751903 0.000000 20 Br 5.809107 3.971252 3.886702 3.057384 0.000000 21 H 4.614956 2.292469 2.546620 3.053511 2.489133 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 0.870418 0.287003 0.192843 2 6 0 -0.591262 0.516306 0.434390 3 6 0 -1.199170 1.716142 -0.283829 4 6 0 -2.626339 2.052950 0.143177 5 1 0 -2.977059 2.949586 -0.371852 6 1 0 -3.314284 1.238914 -0.089263 7 1 0 -2.680880 2.244313 1.218295 8 6 0 1.725687 0.108112 1.281323 9 6 0 3.092876 -0.067051 1.093118 10 6 0 3.622696 -0.070707 -0.191512 11 6 0 2.777557 0.100507 -1.285408 12 6 0 1.413987 0.277270 -1.095230 13 1 0 0.765464 0.391829 -1.955222 14 1 0 3.183297 0.092428 -2.290114 15 1 0 4.686584 -0.209461 -0.342173 16 1 0 3.741380 -0.202845 1.950434 17 1 0 1.317038 0.104774 2.285930 18 1 0 -0.541031 2.566663 -0.068652 19 1 0 -1.156389 1.560571 -1.364134 20 35 0 -1.621651 -1.166791 -0.063126 21 1 0 -0.785017 0.577719 1.502922 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5983124 0.5482186 0.4841184 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 742.9189942351 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= 2.12D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272942/Gau-346499.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999976 -0.006801 -0.000150 -0.001264 Ang= -0.79 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) = -2923.83699380 A.U. after 11 cycles NFock= 11 Conv=0.24D-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 0.000070217 0.000096360 0.000082603 2 6 0.000364868 -0.000153160 0.000019951 3 6 -0.000391991 0.000337211 0.000360490 4 6 0.000283968 -0.000113548 0.000147539 5 1 0.000051012 -0.000085032 -0.000042986 6 1 0.000124684 -0.000165155 -0.000171587 7 1 -0.000033030 -0.000018605 0.000114662 8 6 0.000001502 -0.000020581 -0.000047757 9 6 -0.000030744 0.000000612 0.000014702 10 6 0.000004422 0.000002073 -0.000002302 11 6 -0.000033619 -0.000000650 0.000011407 12 6 0.000030772 -0.000018571 -0.000005780 13 1 -0.000032511 -0.000003397 -0.000069155 14 1 -0.000001071 0.000001185 0.000005303 15 1 0.000001984 0.000000632 -0.000000659 16 1 -0.000000066 0.000001728 -0.000001849 17 1 0.000010219 -0.000002239 0.000000926 18 1 -0.000165050 -0.000101550 0.000031112 19 1 0.000062494 -0.000013978 -0.000146145 20 35 -0.000413973 0.000342523 -0.000152205 21 1 0.000095914 -0.000085856 -0.000148271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413973 RMS 0.000138933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000960080 RMS 0.000164947 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= -4.04D-05 DEPred=-4.90D-05 R= 8.25D-01 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 5.0454D-01 4.0370D-01 Trust test= 8.25D-01 RLast= 1.35D-01 DXMaxT set to 4.04D-01 ITU= 1 0 Eigenvalues --- 0.00368 0.00441 0.00780 0.01583 0.02138 Eigenvalues --- 0.02172 0.02181 0.02198 0.02203 0.02211 Eigenvalues --- 0.02216 0.02223 0.03717 0.04693 0.04888 Eigenvalues --- 0.05497 0.05516 0.05604 0.08679 0.11230 Eigenvalues --- 0.12424 0.13147 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16041 Eigenvalues --- 0.18909 0.22000 0.22000 0.22989 0.23441 Eigenvalues --- 0.23663 0.25063 0.29689 0.29915 0.32468 Eigenvalues --- 0.34046 0.34428 0.34551 0.34596 0.34794 Eigenvalues --- 0.35082 0.35451 0.35566 0.35574 0.35584 Eigenvalues --- 0.35616 0.42427 0.42536 0.46362 0.46605 Eigenvalues --- 0.47171 0.47474 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.74895763D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.05973 -0.05973 Iteration 1 RMS(Cart)= 0.00464105 RMS(Int)= 0.00001718 Iteration 2 RMS(Cart)= 0.00001873 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83297 0.00001 0.00000 0.00004 0.00004 2.83301 R2 2.63769 0.00005 0.00000 0.00009 0.00010 2.63779 R3 2.64203 0.00002 -0.00000 0.00004 0.00004 2.64207 R4 2.88144 0.00006 0.00000 0.00018 0.00018 2.88162 R5 3.84597 0.00044 0.00000 0.00284 0.00284 3.84881 R6 2.05544 -0.00004 -0.00000 -0.00009 -0.00009 2.05535 R7 2.88614 0.00010 -0.00000 0.00028 0.00028 2.88642 R8 2.07253 -0.00003 0.00000 -0.00007 -0.00006 2.07247 R9 2.06412 0.00005 -0.00000 0.00012 0.00012 2.06424 R10 2.06337 0.00003 -0.00000 0.00008 0.00008 2.06345 R11 2.06141 -0.00026 0.00000 -0.00064 -0.00064 2.06077 R12 2.06618 0.00006 0.00000 0.00014 0.00014 2.06632 R13 2.62890 -0.00002 -0.00000 -0.00004 -0.00004 2.62886 R14 2.04950 -0.00000 0.00000 -0.00001 -0.00001 2.04949 R15 2.62597 -0.00002 -0.00000 -0.00004 -0.00004 2.62593 R16 2.04753 -0.00000 0.00000 -0.00000 -0.00000 2.04753 R17 2.63221 -0.00001 0.00000 -0.00002 -0.00002 2.63218 R18 2.04738 0.00000 -0.00000 0.00000 0.00000 2.04738 R19 2.62307 -0.00001 0.00000 -0.00001 -0.00001 2.62306 R20 2.04765 -0.00000 -0.00000 -0.00001 -0.00001 2.04765 R21 2.04692 -0.00005 0.00000 -0.00013 -0.00013 2.04680 A1 2.08448 -0.00012 -0.00000 -0.00042 -0.00043 2.08405 A2 2.12773 0.00018 0.00001 0.00062 0.00062 2.12835 A3 2.07069 -0.00006 0.00000 -0.00018 -0.00018 2.07051 A4 2.01882 -0.00015 -0.00001 -0.00074 -0.00075 2.01807 A5 1.90472 -0.00041 -0.00020 -0.00172 -0.00192 1.90280 A6 1.91836 0.00001 0.00024 -0.00126 -0.00102 1.91733 A7 1.91108 0.00064 -0.00013 0.00339 0.00327 1.91435 A8 1.92547 -0.00006 0.00013 -0.00052 -0.00039 1.92508 A9 1.76874 -0.00000 -0.00003 0.00110 0.00106 1.76980 A10 1.99806 0.00096 -0.00001 0.00403 0.00401 2.00208 A11 1.85310 -0.00042 0.00015 -0.00343 -0.00327 1.84983 A12 1.91577 -0.00028 -0.00015 0.00056 0.00040 1.91617 A13 1.91227 -0.00033 0.00027 -0.00255 -0.00228 1.91000 A14 1.92253 -0.00015 -0.00026 0.00136 0.00109 1.92362 A15 1.85563 0.00016 0.00002 -0.00048 -0.00047 1.85516 A16 1.92769 -0.00008 0.00000 -0.00044 -0.00044 1.92725 A17 1.94461 -0.00009 -0.00001 -0.00047 -0.00048 1.94414 A18 1.93920 0.00017 0.00000 0.00093 0.00093 1.94013 A19 1.88570 0.00008 0.00000 0.00036 0.00036 1.88606 A20 1.87975 -0.00005 0.00000 -0.00027 -0.00027 1.87948 A21 1.88459 -0.00003 0.00000 -0.00010 -0.00010 1.88449 A22 2.10927 0.00005 0.00000 0.00018 0.00018 2.10945 A23 2.08502 -0.00003 -0.00000 -0.00010 -0.00011 2.08492 A24 2.08890 -0.00002 -0.00000 -0.00007 -0.00007 2.08882 A25 2.09452 -0.00001 -0.00000 -0.00006 -0.00006 2.09445 A26 2.09087 0.00001 0.00000 0.00004 0.00004 2.09092 A27 2.09779 0.00000 0.00000 0.00002 0.00002 2.09781 A28 2.08788 -0.00001 0.00000 -0.00005 -0.00005 2.08783 A29 2.09820 0.00001 0.00000 0.00004 0.00004 2.09824 A30 2.09710 0.00000 -0.00000 0.00002 0.00001 2.09711 A31 2.09913 0.00003 0.00000 0.00011 0.00012 2.09924 A32 2.09447 -0.00001 -0.00000 -0.00003 -0.00003 2.09444 A33 2.08958 -0.00002 -0.00000 -0.00008 -0.00008 2.08950 A34 2.10487 0.00000 -0.00000 -0.00000 -0.00000 2.10486 A35 2.09203 0.00005 0.00000 0.00026 0.00027 2.09230 A36 2.08615 -0.00005 -0.00000 -0.00028 -0.00028 2.08587 D1 2.26067 -0.00021 0.00029 -0.00311 -0.00282 2.25785 D2 -1.85892 0.00020 -0.00005 -0.00053 -0.00058 -1.85950 D3 0.06632 -0.00002 -0.00007 -0.00076 -0.00083 0.06549 D4 -0.85435 -0.00023 0.00027 -0.00391 -0.00364 -0.85799 D5 1.30925 0.00018 -0.00007 -0.00133 -0.00139 1.30785 D6 -3.04870 -0.00003 -0.00009 -0.00155 -0.00165 -3.05035 D7 -3.10798 -0.00002 -0.00002 -0.00096 -0.00099 -3.10897 D8 0.03486 -0.00002 -0.00002 -0.00085 -0.00086 0.03400 D9 0.00791 -0.00001 -0.00000 -0.00018 -0.00018 0.00773 D10 -3.13243 -0.00000 0.00000 -0.00006 -0.00006 -3.13249 D11 3.10915 0.00002 0.00002 0.00109 0.00111 3.11026 D12 -0.05048 -0.00000 0.00002 0.00013 0.00014 -0.05034 D13 -0.00607 0.00001 0.00000 0.00030 0.00030 -0.00577 D14 3.11748 -0.00001 -0.00000 -0.00066 -0.00066 3.11682 D15 -2.98602 0.00016 -0.00322 0.00314 -0.00008 -2.98609 D16 -0.87399 0.00004 -0.00277 -0.00003 -0.00280 -0.87679 D17 1.12488 -0.00013 -0.00275 -0.00213 -0.00488 1.12000 D18 1.13689 0.00030 -0.00284 0.00322 0.00039 1.13728 D19 -3.03427 0.00018 -0.00240 0.00006 -0.00234 -3.03660 D20 -1.03539 0.00001 -0.00237 -0.00204 -0.00441 -1.03981 D21 -0.79530 0.00000 -0.00280 0.00039 -0.00240 -0.79770 D22 1.31672 -0.00012 -0.00235 -0.00277 -0.00513 1.31160 D23 -2.96759 -0.00029 -0.00233 -0.00487 -0.00720 -2.97479 D24 3.09046 -0.00015 0.00028 -0.00826 -0.00798 3.08249 D25 -1.09679 -0.00016 0.00028 -0.00841 -0.00813 -1.10492 D26 1.00552 -0.00014 0.00028 -0.00822 -0.00795 0.99757 D27 1.01140 -0.00001 -0.00010 -0.00469 -0.00478 1.00661 D28 3.10733 -0.00002 -0.00010 -0.00484 -0.00494 3.10239 D29 -1.07354 -0.00001 -0.00010 -0.00466 -0.00476 -1.07830 D30 -1.02403 0.00008 -0.00013 -0.00339 -0.00351 -1.02754 D31 1.07191 0.00007 -0.00013 -0.00354 -0.00367 1.06824 D32 -3.10897 0.00008 -0.00013 -0.00336 -0.00349 -3.11245 D33 -0.00444 0.00000 0.00000 0.00007 0.00007 -0.00437 D34 3.13982 0.00000 0.00000 0.00004 0.00004 3.13986 D35 3.13589 -0.00000 -0.00000 -0.00005 -0.00005 3.13584 D36 -0.00303 -0.00000 -0.00000 -0.00008 -0.00008 -0.00312 D37 -0.00099 -0.00000 0.00000 -0.00007 -0.00007 -0.00106 D38 -3.13877 0.00000 0.00000 0.00003 0.00003 -3.13874 D39 3.13792 -0.00000 0.00000 -0.00004 -0.00004 3.13788 D40 0.00015 0.00000 0.00000 0.00006 0.00006 0.00021 D41 0.00280 0.00000 -0.00000 0.00019 0.00019 0.00299 D42 -3.13486 0.00001 0.00000 0.00025 0.00025 -3.13461 D43 3.14058 0.00000 -0.00000 0.00009 0.00008 3.14067 D44 0.00292 0.00000 0.00000 0.00014 0.00015 0.00306 D45 0.00078 -0.00001 0.00000 -0.00031 -0.00030 0.00048 D46 -3.12283 0.00001 0.00001 0.00064 0.00065 -3.12218 D47 3.13846 -0.00001 -0.00001 -0.00036 -0.00037 3.13809 D48 0.01485 0.00001 -0.00000 0.00059 0.00059 0.01544 Item Value Threshold Converged? Maximum Force 0.000960 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.022732 0.001800 NO RMS Displacement 0.004640 0.001200 NO Predicted change in Energy=-8.757117D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000517 -0.012072 -0.001216 2 6 0 0.000494 -0.026763 1.497875 3 6 0 1.375362 -0.028664 2.157438 4 6 0 1.358862 -0.258424 3.667395 5 1 0 2.377915 -0.306053 4.056725 6 1 0 0.835856 0.545541 4.186356 7 1 0 0.863159 -1.200301 3.917957 8 6 0 -0.767612 -0.947982 -0.695814 9 6 0 -0.759911 -0.986593 -2.086391 10 6 0 0.015328 -0.082512 -2.802341 11 6 0 0.780776 0.859958 -2.119708 12 6 0 0.773392 0.895239 -0.732111 13 1 0 1.359110 1.644895 -0.214330 14 1 0 1.382497 1.572035 -2.671974 15 1 0 0.021902 -0.107722 -3.885453 16 1 0 -1.361536 -1.721395 -2.608025 17 1 0 -1.378741 -1.652592 -0.142391 18 1 0 1.942061 -0.832492 1.672185 19 1 0 1.899410 0.900591 1.922730 20 35 0 -1.084122 1.557599 2.177259 21 1 0 -0.592441 -0.863977 1.859090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499164 0.000000 3 C 2.559348 1.524889 0.000000 4 C 3.919758 2.570145 1.527427 0.000000 5 H 4.712254 3.503976 2.165490 1.091932 0.000000 6 H 4.306331 2.872854 2.176530 1.090511 1.766342 7 H 4.185207 2.824567 2.175893 1.093451 1.764489 8 C 1.395857 2.500181 3.684906 4.902549 5.735246 9 C 2.424025 3.787671 4.846350 6.174584 6.931591 10 C 2.802049 4.300603 5.143151 6.610107 7.258000 11 C 2.420175 3.805525 4.408760 5.922460 6.485272 12 C 1.398126 2.533831 3.092808 4.585779 5.191392 13 H 2.153307 2.751713 2.902818 4.323241 4.804797 14 H 3.398853 4.674797 5.087780 6.598389 7.056448 15 H 3.885473 5.383980 6.193112 7.671746 8.286635 16 H 3.401826 4.646000 5.750268 6.994408 7.772102 17 H 2.147927 2.689997 3.938456 4.894144 5.792945 18 H 2.691274 2.109328 1.096704 2.156511 2.480552 19 H 2.853124 2.155544 1.092350 2.163184 2.497777 20 Br 2.895870 2.036703 2.926719 3.389192 4.357901 21 H 2.130277 1.087646 2.158473 2.728414 3.736829 6 7 8 9 10 6 H 0.000000 7 H 1.766564 0.000000 8 C 5.351384 4.899997 0.000000 9 C 6.651410 6.223521 1.391134 0.000000 10 C 7.064672 6.865178 2.408212 1.389584 0.000000 11 C 6.314138 6.380035 2.773739 2.405116 1.392892 12 C 4.931279 5.101223 2.402806 2.779638 2.411744 13 H 4.566006 5.041518 3.387888 3.862589 3.389319 14 H 6.956234 7.168175 3.857286 3.388126 2.150273 15 H 8.139003 7.924308 3.391632 2.149482 1.083426 16 H 7.492072 6.914423 2.146500 1.083507 2.149290 17 H 5.336130 4.660162 1.084542 2.146075 3.388792 18 H 3.073064 2.518492 3.600429 4.631554 4.929112 19 H 2.526105 3.077091 4.169773 5.167834 5.180980 20 Br 2.957541 3.798414 3.825267 4.975614 5.356787 21 H 3.072937 2.543780 2.562280 3.950936 4.765396 11 12 13 14 15 11 C 0.000000 12 C 1.388065 0.000000 13 H 2.140341 1.083119 0.000000 14 H 1.083567 2.142925 2.458834 0.000000 15 H 2.151778 3.393263 4.282165 2.478978 0.000000 16 H 3.389888 3.863126 4.946068 4.287247 2.479852 17 H 3.858264 3.386870 4.286540 4.941805 4.284733 18 H 4.311777 3.182999 3.167999 4.996656 5.924495 19 H 4.194556 2.883770 2.326573 4.672188 6.186819 20 Br 4.735871 3.514757 3.420044 5.440540 6.383812 21 H 4.548462 3.416821 3.795004 5.510451 5.826587 16 17 18 19 20 16 H 0.000000 17 H 2.466653 0.000000 18 H 5.479425 3.872076 0.000000 19 H 6.167359 4.640015 1.751619 0.000000 20 Br 5.807555 3.971512 3.889142 3.065601 0.000000 21 H 4.613218 2.290438 2.541579 3.054025 2.491388 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 0.869058 0.288677 0.192079 2 6 0 -0.592688 0.517402 0.433896 3 6 0 -1.200153 1.717499 -0.284463 4 6 0 -2.627606 2.059251 0.138166 5 1 0 -2.970849 2.960927 -0.373186 6 1 0 -3.318166 1.250330 -0.102644 7 1 0 -2.687048 2.244544 1.214162 8 6 0 1.724666 0.113280 1.280926 9 6 0 3.091820 -0.062459 1.093150 10 6 0 3.621434 -0.070140 -0.191526 11 6 0 2.776063 0.097547 -1.285773 12 6 0 1.412532 0.275033 -1.096022 13 1 0 0.764114 0.386169 -1.956458 14 1 0 3.181595 0.086090 -2.290527 15 1 0 4.685292 -0.209380 -0.341957 16 1 0 3.740446 -0.195521 1.950801 17 1 0 1.316178 0.113039 2.285599 18 1 0 -0.541395 2.566318 -0.064682 19 1 0 -1.152786 1.564572 -1.365018 20 35 0 -1.619520 -1.170400 -0.061179 21 1 0 -0.784914 0.580355 1.502569 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5927986 0.5487178 0.4839841 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 742.6840095652 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= 2.12D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272942/Gau-346499.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000976 0.000025 -0.000213 Ang= 0.11 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) = -2923.83700368 A.U. after 9 cycles NFock= 9 Conv=0.43D-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 0.000055618 0.000065055 -0.000014046 2 6 0.000281992 -0.000022555 0.000126360 3 6 -0.000257852 0.000119556 0.000126562 4 6 0.000014114 -0.000006219 -0.000063617 5 1 0.000015415 -0.000023537 -0.000074099 6 1 -0.000019856 0.000001570 0.000018275 7 1 -0.000024740 0.000022295 0.000017866 8 6 0.000008199 -0.000019948 -0.000019659 9 6 -0.000007105 -0.000007678 0.000007568 10 6 0.000001584 0.000005336 -0.000009377 11 6 -0.000007112 -0.000011744 0.000005070 12 6 -0.000023995 -0.000015761 -0.000006192 13 1 -0.000001644 0.000008367 -0.000015444 14 1 0.000003853 0.000000564 0.000003703 15 1 -0.000001089 0.000003610 0.000000128 16 1 -0.000002444 0.000001667 0.000002153 17 1 -0.000000550 -0.000002222 -0.000000012 18 1 -0.000023076 -0.000075386 -0.000071208 19 1 0.000006343 -0.000015108 -0.000026388 20 35 -0.000002340 -0.000043104 -0.000009021 21 1 -0.000015314 0.000015242 0.000001378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281992 RMS 0.000060460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000294523 RMS 0.000040384 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= -9.89D-06 DEPred=-8.76D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-02 DXNew= 6.7894D-01 6.9365D-02 Trust test= 1.13D+00 RLast= 2.31D-02 DXMaxT set to 4.04D-01 ITU= 1 1 0 Eigenvalues --- 0.00309 0.00445 0.00774 0.01584 0.02139 Eigenvalues --- 0.02172 0.02181 0.02198 0.02203 0.02211 Eigenvalues --- 0.02216 0.02223 0.03589 0.04669 0.04869 Eigenvalues --- 0.05495 0.05580 0.05618 0.08634 0.11210 Eigenvalues --- 0.12362 0.13419 0.15755 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16082 Eigenvalues --- 0.19016 0.21954 0.22000 0.22276 0.23176 Eigenvalues --- 0.23475 0.24936 0.29703 0.31716 0.32525 Eigenvalues --- 0.34129 0.34435 0.34553 0.34599 0.35074 Eigenvalues --- 0.35320 0.35452 0.35566 0.35574 0.35584 Eigenvalues --- 0.35642 0.42422 0.42539 0.46360 0.46604 Eigenvalues --- 0.47171 0.47474 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.01632398D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.59968 -0.55373 -0.04594 Iteration 1 RMS(Cart)= 0.00353411 RMS(Int)= 0.00001010 Iteration 2 RMS(Cart)= 0.00001094 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83301 0.00005 0.00002 0.00016 0.00018 2.83319 R2 2.63779 0.00003 0.00006 0.00003 0.00008 2.63787 R3 2.64207 -0.00001 0.00002 -0.00005 -0.00002 2.64205 R4 2.88162 -0.00029 0.00011 -0.00127 -0.00117 2.88046 R5 3.84881 -0.00004 0.00170 -0.00172 -0.00002 3.84880 R6 2.05535 -0.00000 -0.00005 0.00003 -0.00002 2.05533 R7 2.88642 -0.00010 0.00016 -0.00054 -0.00037 2.88604 R8 2.07247 0.00007 -0.00004 0.00029 0.00026 2.07272 R9 2.06424 -0.00000 0.00007 -0.00007 -0.00000 2.06424 R10 2.06345 -0.00001 0.00005 -0.00008 -0.00003 2.06342 R11 2.06077 0.00002 -0.00038 0.00038 0.00000 2.06077 R12 2.06632 -0.00000 0.00008 -0.00008 0.00000 2.06632 R13 2.62886 -0.00001 -0.00002 0.00000 -0.00002 2.62884 R14 2.04949 0.00000 -0.00000 0.00001 0.00001 2.04949 R15 2.62593 -0.00000 -0.00002 0.00002 -0.00000 2.62593 R16 2.04753 -0.00000 -0.00000 -0.00000 -0.00000 2.04753 R17 2.63218 -0.00000 -0.00001 -0.00000 -0.00001 2.63217 R18 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R19 2.62306 -0.00000 -0.00000 -0.00000 -0.00001 2.62306 R20 2.04765 0.00000 -0.00000 0.00001 0.00000 2.04765 R21 2.04680 -0.00000 -0.00007 0.00005 -0.00002 2.04678 A1 2.08405 -0.00005 -0.00026 -0.00002 -0.00028 2.08376 A2 2.12835 0.00007 0.00038 0.00003 0.00040 2.12875 A3 2.07051 -0.00002 -0.00011 -0.00002 -0.00012 2.07039 A4 2.01807 -0.00002 -0.00046 0.00035 -0.00011 2.01796 A5 1.90280 -0.00000 -0.00130 0.00110 -0.00020 1.90260 A6 1.91733 0.00001 -0.00043 0.00038 -0.00005 1.91728 A7 1.91435 0.00005 0.00186 -0.00112 0.00074 1.91509 A8 1.92508 -0.00000 -0.00014 0.00001 -0.00013 1.92494 A9 1.76980 -0.00003 0.00061 -0.00087 -0.00026 1.76954 A10 2.00208 0.00010 0.00239 -0.00141 0.00098 2.00306 A11 1.84983 -0.00010 -0.00185 0.00018 -0.00166 1.84817 A12 1.91617 -0.00001 0.00013 0.00020 0.00032 1.91649 A13 1.91000 0.00001 -0.00115 0.00099 -0.00016 1.90984 A14 1.92362 -0.00002 0.00046 -0.00004 0.00041 1.92404 A15 1.85516 0.00002 -0.00027 0.00022 -0.00005 1.85511 A16 1.92725 -0.00011 -0.00026 -0.00060 -0.00086 1.92639 A17 1.94414 0.00003 -0.00029 0.00052 0.00023 1.94436 A18 1.94013 0.00003 0.00056 -0.00023 0.00033 1.94046 A19 1.88606 0.00005 0.00022 0.00022 0.00044 1.88650 A20 1.87948 0.00003 -0.00016 0.00025 0.00009 1.87957 A21 1.88449 -0.00003 -0.00006 -0.00014 -0.00021 1.88428 A22 2.10945 0.00002 0.00011 0.00001 0.00011 2.10956 A23 2.08492 -0.00001 -0.00006 0.00002 -0.00005 2.08487 A24 2.08882 -0.00001 -0.00004 -0.00002 -0.00007 2.08876 A25 2.09445 -0.00001 -0.00004 0.00000 -0.00003 2.09442 A26 2.09092 0.00000 0.00003 -0.00002 0.00000 2.09092 A27 2.09781 0.00000 0.00001 0.00002 0.00003 2.09784 A28 2.08783 -0.00001 -0.00003 -0.00003 -0.00006 2.08777 A29 2.09824 0.00001 0.00002 0.00003 0.00005 2.09829 A30 2.09711 0.00000 0.00001 0.00000 0.00001 2.09712 A31 2.09924 0.00001 0.00007 0.00002 0.00009 2.09933 A32 2.09444 -0.00000 -0.00002 0.00002 -0.00000 2.09443 A33 2.08950 -0.00001 -0.00005 -0.00003 -0.00008 2.08941 A34 2.10486 0.00000 -0.00000 0.00002 0.00001 2.10488 A35 2.09230 0.00001 0.00016 -0.00002 0.00014 2.09244 A36 2.08587 -0.00002 -0.00017 0.00000 -0.00016 2.08571 D1 2.25785 -0.00004 -0.00147 -0.00135 -0.00282 2.25503 D2 -1.85950 0.00001 -0.00038 -0.00169 -0.00207 -1.86157 D3 0.06549 -0.00002 -0.00055 -0.00196 -0.00251 0.06298 D4 -0.85799 -0.00003 -0.00197 -0.00084 -0.00281 -0.86080 D5 1.30785 0.00001 -0.00089 -0.00118 -0.00207 1.30579 D6 -3.05035 -0.00002 -0.00106 -0.00144 -0.00250 -3.05285 D7 -3.10897 -0.00000 -0.00061 0.00046 -0.00015 -3.10911 D8 0.03400 -0.00000 -0.00053 0.00041 -0.00012 0.03389 D9 0.00773 -0.00000 -0.00011 -0.00003 -0.00014 0.00758 D10 -3.13249 -0.00000 -0.00003 -0.00008 -0.00012 -3.13261 D11 3.11026 -0.00000 0.00068 -0.00059 0.00009 3.11035 D12 -0.05034 -0.00000 0.00010 -0.00031 -0.00022 -0.05055 D13 -0.00577 0.00000 0.00018 -0.00008 0.00010 -0.00567 D14 3.11682 -0.00000 -0.00040 0.00020 -0.00020 3.11661 D15 -2.98609 0.00002 -0.00252 -0.00045 -0.00297 -2.98906 D16 -0.87679 0.00001 -0.00381 0.00007 -0.00375 -0.88054 D17 1.12000 -0.00002 -0.00504 0.00051 -0.00452 1.11548 D18 1.13728 -0.00000 -0.00195 -0.00127 -0.00322 1.13406 D19 -3.03660 -0.00000 -0.00325 -0.00076 -0.00400 -3.04061 D20 -1.03981 -0.00004 -0.00447 -0.00031 -0.00478 -1.04459 D21 -0.79770 0.00001 -0.00359 0.00035 -0.00324 -0.80094 D22 1.31160 0.00000 -0.00489 0.00087 -0.00402 1.30758 D23 -2.97479 -0.00003 -0.00611 0.00131 -0.00480 -2.97959 D24 3.08249 -0.00005 -0.00457 -0.00047 -0.00504 3.07745 D25 -1.10492 -0.00004 -0.00466 -0.00025 -0.00491 -1.10983 D26 0.99757 -0.00004 -0.00455 -0.00024 -0.00479 0.99278 D27 1.00661 0.00001 -0.00295 -0.00049 -0.00344 1.00318 D28 3.10239 0.00002 -0.00304 -0.00027 -0.00331 3.09908 D29 -1.07830 0.00002 -0.00293 -0.00026 -0.00319 -1.08149 D30 -1.02754 -0.00001 -0.00221 -0.00131 -0.00352 -1.03106 D31 1.06824 -0.00000 -0.00230 -0.00109 -0.00339 1.06485 D32 -3.11245 0.00000 -0.00219 -0.00108 -0.00327 -3.11573 D33 -0.00437 0.00000 0.00004 0.00003 0.00007 -0.00430 D34 3.13986 0.00000 0.00002 0.00006 0.00009 3.13995 D35 3.13584 0.00000 -0.00004 0.00008 0.00005 3.13588 D36 -0.00312 0.00000 -0.00005 0.00011 0.00006 -0.00306 D37 -0.00106 0.00000 -0.00004 0.00008 0.00004 -0.00102 D38 -3.13874 0.00000 0.00002 0.00003 0.00005 -3.13868 D39 3.13788 0.00000 -0.00002 0.00005 0.00003 3.13791 D40 0.00021 0.00000 0.00004 -0.00000 0.00004 0.00025 D41 0.00299 -0.00000 0.00011 -0.00020 -0.00009 0.00290 D42 -3.13461 -0.00000 0.00015 -0.00015 -0.00000 -3.13462 D43 3.14067 -0.00000 0.00005 -0.00015 -0.00010 3.14057 D44 0.00306 -0.00000 0.00009 -0.00010 -0.00001 0.00305 D45 0.00048 0.00000 -0.00018 0.00020 0.00002 0.00049 D46 -3.12218 0.00000 0.00039 -0.00008 0.00032 -3.12186 D47 3.13809 -0.00000 -0.00022 0.00015 -0.00007 3.13802 D48 0.01544 0.00000 0.00035 -0.00012 0.00023 0.01567 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.012521 0.001800 NO RMS Displacement 0.003534 0.001200 NO Predicted change in Energy=-1.008284D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000745 -0.011867 -0.001134 2 6 0 0.000366 -0.027166 1.498047 3 6 0 1.374595 -0.030897 2.157505 4 6 0 1.358871 -0.257060 3.667813 5 1 0 2.378502 -0.311064 4.054744 6 1 0 0.842482 0.551686 4.185972 7 1 0 0.857030 -1.194800 3.921656 8 6 0 -0.765784 -0.948966 -0.695986 9 6 0 -0.758149 -0.987317 -2.086558 10 6 0 0.015522 -0.081795 -2.802378 11 6 0 0.779450 0.861749 -2.119539 12 6 0 0.772090 0.896798 -0.731939 13 1 0 1.356445 1.647556 -0.214239 14 1 0 1.379958 1.574968 -2.671652 15 1 0 0.022056 -0.106700 -3.885497 16 1 0 -1.358600 -1.723021 -2.608270 17 1 0 -1.375672 -1.654755 -0.142690 18 1 0 1.937756 -0.838203 1.673601 19 1 0 1.901819 0.895753 1.919635 20 35 0 -1.083850 1.557458 2.177435 21 1 0 -0.593352 -0.864041 1.858729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499258 0.000000 3 C 2.558817 1.524272 0.000000 4 C 3.919923 2.570267 1.527229 0.000000 5 H 4.710986 3.503260 2.164680 1.091916 0.000000 6 H 4.307896 2.875617 2.176517 1.090511 1.766611 7 H 4.185790 2.823319 2.175953 1.093451 1.764533 8 C 1.395902 2.500096 3.683271 4.902615 5.732616 9 C 2.424133 3.787694 4.845143 6.174774 6.929032 10 C 2.802156 4.300798 5.142966 6.610497 7.256470 11 C 2.420171 3.805794 4.409549 5.922914 6.484923 12 C 1.398114 2.534187 3.093949 4.586232 5.191515 13 H 2.153374 2.752375 2.905633 4.324107 4.806768 14 H 3.398814 4.675093 5.089163 6.598908 7.056813 15 H 3.885580 5.384175 6.192979 7.672169 8.285049 16 H 3.401915 4.645918 5.748587 6.994491 7.768868 17 H 2.147939 2.689711 3.935960 4.893997 5.789454 18 H 2.690647 2.107625 1.096839 2.156320 2.478301 19 H 2.850825 2.155235 1.092350 2.163308 2.498465 20 Br 2.895737 2.036695 2.926982 3.388302 4.359306 21 H 2.130314 1.087636 2.157826 2.729906 3.736333 6 7 8 9 10 6 H 0.000000 7 H 1.766433 0.000000 8 C 5.354623 4.900671 0.000000 9 C 6.653960 6.224990 1.391122 0.000000 10 C 7.065564 6.867281 2.408176 1.389581 0.000000 11 C 6.313444 6.382120 2.773615 2.405066 1.392885 12 C 4.930508 5.102739 2.402747 2.779661 2.411795 13 H 4.563655 5.043217 3.387899 3.862595 3.389275 14 H 6.954350 7.170549 3.857163 3.388088 2.150264 15 H 8.139729 7.926714 3.391620 2.149509 1.083426 16 H 7.495384 6.915777 2.146491 1.083506 2.149305 17 H 5.340964 4.659982 1.084545 2.146027 3.388741 18 H 3.073015 2.519699 3.596712 4.629140 4.929657 19 H 2.525245 3.077350 4.166601 5.164394 5.177945 20 Br 2.959147 3.792657 3.826209 4.976304 5.356707 21 H 3.079280 2.543361 2.561935 3.950651 4.765349 11 12 13 14 15 11 C 0.000000 12 C 1.388062 0.000000 13 H 2.140229 1.083107 0.000000 14 H 1.083568 2.142872 2.458596 0.000000 15 H 2.151778 3.393300 4.282072 2.478977 0.000000 16 H 3.389860 3.863147 4.946073 4.287242 2.479921 17 H 3.858144 3.386815 4.286588 4.941685 4.284708 18 H 4.315022 3.186790 3.175037 5.001575 5.925249 19 H 4.192349 2.882210 2.327243 4.670501 6.183687 20 Br 4.734964 3.513608 3.418079 5.439145 6.383698 21 H 4.548577 3.417096 3.795659 5.510632 5.826527 16 17 18 19 20 16 H 0.000000 17 H 2.466584 0.000000 18 H 5.475700 3.865808 0.000000 19 H 6.163621 4.636833 1.751693 0.000000 20 Br 5.808615 3.973217 3.888849 3.068963 0.000000 21 H 4.612757 2.289744 2.538001 3.053926 2.491149 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 0.869007 0.289010 0.191445 2 6 0 -0.592735 0.518176 0.433455 3 6 0 -1.199711 1.717566 -0.285188 4 6 0 -2.628292 2.058569 0.133502 5 1 0 -2.967821 2.963175 -0.375112 6 1 0 -3.318851 1.251618 -0.113832 7 1 0 -2.692072 2.238854 1.210101 8 6 0 1.725073 0.117429 1.280597 9 6 0 3.092188 -0.058783 1.093069 10 6 0 3.621436 -0.070703 -0.191722 11 6 0 2.775682 0.093284 -1.286225 12 6 0 1.412175 0.271197 -1.096721 13 1 0 0.763636 0.379106 -1.957462 14 1 0 3.180876 0.078521 -2.291073 15 1 0 4.685254 -0.210372 -0.342044 16 1 0 3.741046 -0.188913 1.950994 17 1 0 1.316907 0.120540 2.285400 18 1 0 -0.541681 2.566166 -0.061736 19 1 0 -1.148525 1.566394 -1.365816 20 35 0 -1.619517 -1.170331 -0.059280 21 1 0 -0.784624 0.582036 1.502124 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5932030 0.5487022 0.4839979 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 742.7020059385 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= 2.12D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272942/Gau-346499.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000949 -0.000004 -0.000004 Ang= 0.11 deg. Requested convergence on RMS density matrix=1.00D-08 within 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) = -2923.83700476 A.U. after 9 cycles NFock= 9 Conv=0.37D-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 0.000013816 -0.000006713 -0.000034976 2 6 0.000014504 0.000047808 0.000034789 3 6 -0.000074060 -0.000016124 -0.000008492 4 6 0.000026966 0.000006506 -0.000023312 5 1 0.000000800 -0.000006312 0.000001029 6 1 -0.000004955 0.000002162 0.000015934 7 1 -0.000012644 0.000011148 -0.000003994 8 6 0.000009148 -0.000011217 0.000005985 9 6 0.000002521 -0.000002638 -0.000001003 10 6 0.000004698 0.000000713 -0.000002989 11 6 -0.000003038 -0.000005269 -0.000005895 12 6 -0.000024796 -0.000006500 0.000014191 13 1 0.000004499 0.000007923 0.000008630 14 1 0.000002501 0.000000335 0.000001566 15 1 -0.000001268 0.000002255 0.000000744 16 1 -0.000003225 0.000001373 0.000001868 17 1 -0.000003566 0.000001047 -0.000000601 18 1 0.000044482 -0.000010050 -0.000009919 19 1 0.000008623 -0.000004836 0.000002465 20 35 0.000015464 -0.000015274 0.000009636 21 1 -0.000020470 0.000003662 -0.000005655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074060 RMS 0.000016741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033931 RMS 0.000009377 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= -1.08D-06 DEPred=-1.01D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 6.7894D-01 5.4270D-02 Trust test= 1.07D+00 RLast= 1.81D-02 DXMaxT set to 4.04D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00257 0.00451 0.00730 0.01585 0.02141 Eigenvalues --- 0.02173 0.02182 0.02198 0.02203 0.02212 Eigenvalues --- 0.02217 0.02223 0.03714 0.04635 0.04846 Eigenvalues --- 0.05507 0.05578 0.05615 0.08867 0.11186 Eigenvalues --- 0.12487 0.13407 0.15905 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16046 0.16138 Eigenvalues --- 0.19395 0.21979 0.22002 0.22508 0.23392 Eigenvalues --- 0.23589 0.25122 0.29713 0.31579 0.32468 Eigenvalues --- 0.34035 0.34434 0.34554 0.34603 0.35077 Eigenvalues --- 0.35252 0.35452 0.35566 0.35574 0.35584 Eigenvalues --- 0.35659 0.42465 0.42542 0.46346 0.46613 Eigenvalues --- 0.47172 0.47478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-2.58147348D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.46729 -0.47313 -0.01591 0.02174 Iteration 1 RMS(Cart)= 0.00164066 RMS(Int)= 0.00000169 Iteration 2 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83319 0.00001 0.00008 -0.00002 0.00006 2.83325 R2 2.63787 0.00000 0.00004 -0.00003 0.00001 2.63788 R3 2.64205 -0.00002 -0.00001 -0.00005 -0.00006 2.64199 R4 2.88046 -0.00002 -0.00055 0.00035 -0.00019 2.88026 R5 3.84880 -0.00002 -0.00002 -0.00004 -0.00006 3.84873 R6 2.05533 0.00001 -0.00001 0.00003 0.00002 2.05535 R7 2.88604 -0.00001 -0.00018 0.00010 -0.00007 2.88597 R8 2.07272 0.00003 0.00012 0.00002 0.00014 2.07286 R9 2.06424 -0.00000 -0.00000 0.00000 0.00000 2.06425 R10 2.06342 0.00000 -0.00001 0.00002 0.00000 2.06343 R11 2.06077 0.00001 0.00000 0.00002 0.00002 2.06079 R12 2.06632 -0.00001 -0.00000 -0.00001 -0.00001 2.06631 R13 2.62884 0.00000 -0.00001 0.00001 0.00000 2.62884 R14 2.04949 0.00000 0.00000 0.00000 0.00000 2.04950 R15 2.62593 0.00000 -0.00000 0.00001 0.00001 2.62594 R16 2.04753 0.00000 -0.00000 0.00000 -0.00000 2.04753 R17 2.63217 -0.00000 -0.00001 0.00000 -0.00000 2.63217 R18 2.04738 -0.00000 -0.00000 -0.00000 -0.00000 2.04738 R19 2.62306 0.00000 -0.00000 0.00001 0.00001 2.62306 R20 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R21 2.04678 0.00001 -0.00001 0.00004 0.00003 2.04681 A1 2.08376 0.00001 -0.00013 0.00012 -0.00001 2.08375 A2 2.12875 -0.00002 0.00018 -0.00020 -0.00001 2.12874 A3 2.07039 0.00001 -0.00006 0.00007 0.00002 2.07041 A4 2.01796 -0.00003 -0.00004 -0.00012 -0.00016 2.01780 A5 1.90260 0.00003 -0.00001 0.00018 0.00017 1.90277 A6 1.91728 -0.00000 -0.00010 -0.00003 -0.00014 1.91714 A7 1.91509 -0.00001 0.00037 -0.00019 0.00018 1.91526 A8 1.92494 0.00002 -0.00011 0.00014 0.00004 1.92498 A9 1.76954 -0.00001 -0.00011 0.00005 -0.00007 1.76948 A10 2.00306 -0.00000 0.00044 -0.00019 0.00025 2.00331 A11 1.84817 0.00001 -0.00081 0.00081 -0.00000 1.84817 A12 1.91649 0.00001 0.00020 -0.00013 0.00007 1.91657 A13 1.90984 -0.00000 -0.00016 0.00010 -0.00007 1.90977 A14 1.92404 -0.00000 0.00028 -0.00035 -0.00007 1.92396 A15 1.85511 -0.00001 -0.00003 -0.00019 -0.00022 1.85489 A16 1.92639 0.00000 -0.00040 0.00037 -0.00004 1.92635 A17 1.94436 0.00002 0.00011 0.00001 0.00012 1.94448 A18 1.94046 -0.00001 0.00015 -0.00019 -0.00005 1.94041 A19 1.88650 -0.00001 0.00020 -0.00013 0.00007 1.88657 A20 1.87957 0.00000 0.00004 0.00000 0.00004 1.87961 A21 1.88428 -0.00001 -0.00010 -0.00006 -0.00015 1.88413 A22 2.10956 -0.00000 0.00005 -0.00006 -0.00001 2.10956 A23 2.08487 0.00000 -0.00002 0.00004 0.00001 2.08488 A24 2.08876 0.00000 -0.00003 0.00002 -0.00001 2.08875 A25 2.09442 -0.00000 -0.00002 0.00001 -0.00000 2.09441 A26 2.09092 -0.00000 0.00000 -0.00002 -0.00001 2.09091 A27 2.09784 0.00000 0.00001 0.00000 0.00002 2.09786 A28 2.08777 -0.00000 -0.00003 0.00001 -0.00001 2.08776 A29 2.09829 0.00000 0.00002 -0.00001 0.00002 2.09830 A30 2.09712 0.00000 0.00000 -0.00001 -0.00000 2.09712 A31 2.09933 0.00000 0.00004 -0.00002 0.00001 2.09934 A32 2.09443 0.00000 -0.00000 0.00002 0.00001 2.09445 A33 2.08941 -0.00000 -0.00004 0.00001 -0.00003 2.08939 A34 2.10488 -0.00000 0.00001 -0.00001 -0.00001 2.10487 A35 2.09244 -0.00000 0.00006 -0.00006 0.00000 2.09244 A36 2.08571 0.00000 -0.00007 0.00008 0.00001 2.08572 D1 2.25503 -0.00001 -0.00141 -0.00091 -0.00231 2.25272 D2 -1.86157 -0.00002 -0.00095 -0.00111 -0.00206 -1.86363 D3 0.06298 -0.00001 -0.00114 -0.00098 -0.00212 0.06086 D4 -0.86080 -0.00001 -0.00139 -0.00068 -0.00207 -0.86287 D5 1.30579 -0.00001 -0.00093 -0.00088 -0.00182 1.30397 D6 -3.05285 -0.00001 -0.00112 -0.00075 -0.00188 -3.05472 D7 -3.10911 0.00001 -0.00005 0.00033 0.00028 -3.10883 D8 0.03389 0.00000 -0.00004 0.00028 0.00024 0.03412 D9 0.00758 0.00000 -0.00007 0.00011 0.00005 0.00763 D10 -3.13261 0.00000 -0.00005 0.00006 0.00000 -3.13260 D11 3.11035 -0.00001 0.00003 -0.00032 -0.00029 3.11006 D12 -0.05055 -0.00000 -0.00011 -0.00018 -0.00028 -0.05084 D13 -0.00567 -0.00000 0.00004 -0.00009 -0.00005 -0.00572 D14 3.11661 -0.00000 -0.00009 0.00005 -0.00004 3.11657 D15 -2.98906 0.00001 -0.00021 -0.00037 -0.00058 -2.98964 D16 -0.88054 0.00001 -0.00072 0.00021 -0.00051 -0.88105 D17 1.11548 0.00001 -0.00109 0.00035 -0.00073 1.11475 D18 1.13406 -0.00001 -0.00047 -0.00036 -0.00083 1.13323 D19 -3.04061 -0.00001 -0.00098 0.00022 -0.00077 -3.04137 D20 -1.04459 -0.00001 -0.00135 0.00036 -0.00098 -1.04557 D21 -0.80094 -0.00001 -0.00048 -0.00038 -0.00086 -0.80181 D22 1.30758 -0.00000 -0.00099 0.00019 -0.00080 1.30678 D23 -2.97959 -0.00000 -0.00135 0.00034 -0.00102 -2.98060 D24 3.07745 -0.00000 -0.00241 0.00064 -0.00177 3.07568 D25 -1.10983 0.00000 -0.00235 0.00072 -0.00163 -1.11146 D26 0.99278 -0.00000 -0.00229 0.00052 -0.00178 0.99101 D27 1.00318 -0.00002 -0.00154 -0.00034 -0.00189 1.00129 D28 3.09908 -0.00001 -0.00148 -0.00026 -0.00174 3.09734 D29 -1.08149 -0.00002 -0.00143 -0.00046 -0.00189 -1.08338 D30 -1.03106 0.00000 -0.00158 0.00003 -0.00154 -1.03260 D31 1.06485 0.00001 -0.00152 0.00011 -0.00140 1.06345 D32 -3.11573 -0.00000 -0.00146 -0.00008 -0.00155 -3.11727 D33 -0.00430 -0.00000 0.00003 -0.00004 -0.00001 -0.00431 D34 3.13995 0.00000 0.00004 -0.00002 0.00002 3.13997 D35 3.13588 0.00000 0.00002 0.00001 0.00003 3.13592 D36 -0.00306 0.00000 0.00003 0.00004 0.00007 -0.00299 D37 -0.00102 -0.00000 0.00002 -0.00005 -0.00003 -0.00104 D38 -3.13868 0.00000 0.00002 0.00002 0.00004 -3.13864 D39 3.13791 -0.00000 0.00001 -0.00007 -0.00006 3.13785 D40 0.00025 0.00000 0.00002 -0.00001 0.00001 0.00026 D41 0.00290 0.00000 -0.00004 0.00006 0.00002 0.00293 D42 -3.13462 0.00000 -0.00000 0.00001 0.00000 -3.13461 D43 3.14057 -0.00000 -0.00005 0.00000 -0.00004 3.14052 D44 0.00305 -0.00000 -0.00001 -0.00006 -0.00006 0.00299 D45 0.00049 0.00000 0.00001 0.00001 0.00001 0.00051 D46 -3.12186 -0.00000 0.00014 -0.00013 0.00001 -3.12185 D47 3.13802 0.00000 -0.00003 0.00006 0.00003 3.13806 D48 0.01567 -0.00000 0.00010 -0.00008 0.00003 0.01569 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.005681 0.001800 NO RMS Displacement 0.001641 0.001200 NO Predicted change in Energy=-1.290307D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000456 -0.011395 -0.001085 2 6 0 0.000068 -0.026613 1.498130 3 6 0 1.374310 -0.031881 2.157316 4 6 0 1.358903 -0.257120 3.667726 5 1 0 2.378639 -0.314071 4.053964 6 1 0 0.845279 0.553406 4.185875 7 1 0 0.854311 -1.193148 3.922399 8 6 0 -0.764974 -0.949436 -0.695891 9 6 0 -0.757014 -0.988073 -2.086456 10 6 0 0.015869 -0.081893 -2.802307 11 6 0 0.778644 0.862596 -2.119491 12 6 0 0.770958 0.897930 -0.731896 13 1 0 1.354409 1.649432 -0.214219 14 1 0 1.378532 1.576340 -2.671602 15 1 0 0.022633 -0.106977 -3.885420 16 1 0 -1.356623 -1.724495 -2.608123 17 1 0 -1.374220 -1.655767 -0.142578 18 1 0 1.936320 -0.840261 1.673701 19 1 0 1.902911 0.893804 1.918738 20 35 0 -1.082653 1.558889 2.177751 21 1 0 -0.594479 -0.862951 1.858722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499293 0.000000 3 C 2.558630 1.524170 0.000000 4 C 3.919941 2.570352 1.527190 0.000000 5 H 4.710711 3.503216 2.164621 1.091918 0.000000 6 H 4.308522 2.876591 2.176577 1.090523 1.766666 7 H 4.185611 2.822696 2.175881 1.093444 1.764557 8 C 1.395908 2.500125 3.682286 4.902174 5.731241 9 C 2.424135 3.787722 4.844217 6.174302 6.927579 10 C 2.802151 4.300821 5.142540 6.610277 7.255690 11 C 2.420141 3.805793 4.409760 5.923035 6.485066 12 C 1.398081 2.534181 3.094532 4.586556 5.192114 13 H 2.153360 2.752363 2.907126 4.324864 4.808511 14 H 3.398773 4.675072 5.089680 6.599170 7.057415 15 H 3.885574 5.384197 6.192521 7.671908 8.284170 16 H 3.401914 4.645937 5.747377 6.993823 7.766910 17 H 2.147956 2.689746 3.934582 4.893321 5.787492 18 H 2.690632 2.107587 1.096912 2.156293 2.477534 19 H 2.850341 2.155201 1.092352 2.163222 2.498894 20 Br 2.895901 2.036661 2.927052 3.388083 4.359896 21 H 2.130253 1.087646 2.157768 2.730426 3.736280 6 7 8 9 10 6 H 0.000000 7 H 1.766338 0.000000 8 C 5.355660 4.900009 0.000000 9 C 6.654745 6.224529 1.391124 0.000000 10 C 7.065848 6.867280 2.408180 1.389587 0.000000 11 C 6.313295 6.382496 2.773599 2.405060 1.392883 12 C 4.930385 5.103138 2.402737 2.779665 2.411807 13 H 4.563038 5.044002 3.387906 3.862617 3.389303 14 H 6.953830 7.171173 3.857149 3.388092 2.150272 15 H 8.139942 7.926758 3.391629 2.149523 1.083424 16 H 7.496374 6.915076 2.146484 1.083506 2.149321 17 H 5.342483 4.658799 1.084546 2.146025 3.388744 18 H 3.073060 2.520301 3.594980 4.627599 4.929290 19 H 2.524751 3.077269 4.165505 5.163162 5.176985 20 Br 2.959811 3.790690 3.827589 4.977602 5.357228 21 H 3.081333 2.542987 2.561757 3.950507 4.765267 11 12 13 14 15 11 C 0.000000 12 C 1.388066 0.000000 13 H 2.140252 1.083125 0.000000 14 H 1.083569 2.142859 2.458589 0.000000 15 H 2.151773 3.393308 4.282092 2.478986 0.000000 16 H 3.389862 3.863151 4.946094 4.287261 2.479958 17 H 3.858130 3.386806 4.286594 4.941673 4.284719 18 H 4.316045 3.188460 3.178275 5.003274 5.924840 19 H 4.191926 2.882221 2.328375 4.670338 6.182657 20 Br 4.734506 3.512661 3.415990 5.438196 6.384263 21 H 4.548534 3.417078 3.795697 5.510604 5.826447 16 17 18 19 20 16 H 0.000000 17 H 2.466566 0.000000 18 H 5.473515 3.863107 0.000000 19 H 6.162185 4.635615 1.751611 0.000000 20 Br 5.810359 3.975293 3.888983 3.069693 0.000000 21 H 4.612573 2.289488 2.537655 3.053972 2.491064 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 0.869140 0.288838 0.191013 2 6 0 -0.592574 0.518656 0.432783 3 6 0 -1.199004 1.717328 -0.287303 4 6 0 -2.627740 2.059162 0.130035 5 1 0 -2.965993 2.964336 -0.378422 6 1 0 -3.318730 1.252889 -0.118353 7 1 0 -2.692498 2.238840 1.206670 8 6 0 1.725623 0.121095 1.280443 9 6 0 3.092738 -0.055258 1.093034 10 6 0 3.621560 -0.071186 -0.191896 11 6 0 2.775362 0.088909 -1.286630 12 6 0 1.411853 0.266968 -1.097248 13 1 0 0.762967 0.371815 -1.958127 14 1 0 3.180194 0.071009 -2.291575 15 1 0 4.685366 -0.211016 -0.342141 16 1 0 3.741911 -0.182395 1.951168 17 1 0 1.317803 0.127374 2.285373 18 1 0 -0.540923 2.566118 -0.064364 19 1 0 -1.147151 1.565240 -1.367772 20 35 0 -1.620013 -1.170151 -0.057407 21 1 0 -0.784258 0.583989 1.501409 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5933711 0.5486383 0.4839681 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 742.6968194249 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= 2.12D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272942/Gau-346499.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.000999 -0.000034 0.000077 Ang= 0.11 deg. Requested convergence on RMS density matrix=1.00D-08 within 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) = -2923.83700486 A.U. after 8 cycles NFock= 8 Conv=0.70D-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 0.000005617 -0.000014086 -0.000018860 2 6 -0.000041890 0.000026698 0.000011740 3 6 0.000012490 -0.000025597 -0.000021582 4 6 0.000001140 -0.000000953 -0.000002260 5 1 -0.000003006 -0.000000560 0.000003957 6 1 0.000000763 0.000001877 0.000004866 7 1 -0.000004219 -0.000001544 0.000001224 8 6 0.000009844 -0.000005332 0.000014180 9 6 0.000004656 0.000002472 -0.000006832 10 6 -0.000001731 -0.000001723 0.000002164 11 6 0.000002793 -0.000000050 -0.000002263 12 6 -0.000005414 0.000006194 0.000000977 13 1 -0.000002098 0.000001418 0.000006960 14 1 -0.000000035 -0.000000033 -0.000000501 15 1 -0.000000872 0.000000141 0.000000245 16 1 -0.000002211 0.000001416 0.000000413 17 1 -0.000003423 0.000002381 -0.000000746 18 1 0.000009688 0.000011116 0.000004039 19 1 0.000001532 0.000006146 -0.000005417 20 35 0.000026199 -0.000015320 0.000005230 21 1 -0.000009822 0.000005339 0.000002466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041890 RMS 0.000010163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031426 RMS 0.000007415 Search for a local minimum. Step number 5 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 5 DE= -1.00D-07 DEPred=-1.29D-07 R= 7.78D-01 Trust test= 7.78D-01 RLast= 7.59D-03 DXMaxT set to 4.04D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00190 0.00432 0.00554 0.01576 0.02124 Eigenvalues --- 0.02172 0.02184 0.02199 0.02203 0.02212 Eigenvalues --- 0.02216 0.02223 0.03713 0.04706 0.04877 Eigenvalues --- 0.05504 0.05591 0.05690 0.08870 0.11317 Eigenvalues --- 0.12595 0.13427 0.15934 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.16083 0.16283 Eigenvalues --- 0.19076 0.21995 0.22021 0.22432 0.23467 Eigenvalues --- 0.23998 0.25100 0.29728 0.32245 0.32532 Eigenvalues --- 0.34323 0.34474 0.34604 0.34765 0.35081 Eigenvalues --- 0.35448 0.35549 0.35567 0.35575 0.35584 Eigenvalues --- 0.35743 0.42424 0.42552 0.46493 0.46610 Eigenvalues --- 0.47216 0.47474 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.95184217D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.23743 -1.17723 -0.15812 0.08440 0.01352 Iteration 1 RMS(Cart)= 0.00207400 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000220 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83325 0.00000 0.00009 -0.00002 0.00007 2.83332 R2 2.63788 -0.00001 0.00001 -0.00003 -0.00002 2.63786 R3 2.64199 -0.00000 -0.00008 0.00004 -0.00004 2.64195 R4 2.88026 0.00001 -0.00033 0.00024 -0.00008 2.88018 R5 3.84873 -0.00002 -0.00036 0.00004 -0.00032 3.84841 R6 2.05535 0.00000 0.00003 -0.00001 0.00002 2.05537 R7 2.88597 0.00001 -0.00014 0.00015 0.00001 2.88598 R8 2.07286 -0.00001 0.00019 -0.00016 0.00004 2.07290 R9 2.06425 0.00001 -0.00001 0.00005 0.00005 2.06429 R10 2.06343 -0.00000 -0.00001 -0.00000 -0.00001 2.06342 R11 2.06079 0.00000 0.00009 -0.00007 0.00002 2.06081 R12 2.06631 0.00000 -0.00003 0.00005 0.00002 2.06633 R13 2.62884 0.00001 0.00001 0.00002 0.00002 2.62887 R14 2.04950 0.00000 0.00001 -0.00000 0.00000 2.04950 R15 2.62594 -0.00000 0.00002 -0.00002 0.00000 2.62594 R16 2.04753 0.00000 -0.00000 0.00000 0.00000 2.04753 R17 2.63217 0.00000 -0.00000 0.00001 0.00000 2.63217 R18 2.04738 -0.00000 -0.00000 0.00000 -0.00000 2.04737 R19 2.62306 0.00000 0.00001 -0.00000 0.00001 2.62307 R20 2.04765 0.00000 0.00000 -0.00000 0.00000 2.04765 R21 2.04681 0.00000 0.00005 -0.00003 0.00003 2.04684 A1 2.08375 0.00001 0.00001 0.00001 0.00003 2.08378 A2 2.12874 -0.00001 -0.00005 -0.00003 -0.00008 2.12866 A3 2.07041 0.00001 0.00003 0.00002 0.00005 2.07045 A4 2.01780 -0.00003 -0.00013 -0.00021 -0.00034 2.01747 A5 1.90277 0.00003 0.00043 -0.00012 0.00031 1.90308 A6 1.91714 0.00001 -0.00013 0.00013 0.00000 1.91715 A7 1.91526 -0.00002 -0.00003 0.00000 -0.00003 1.91524 A8 1.92498 0.00001 0.00005 0.00004 0.00008 1.92506 A9 1.76948 -0.00000 -0.00020 0.00021 0.00002 1.76949 A10 2.00331 -0.00002 -0.00002 0.00009 0.00007 2.00337 A11 1.84817 0.00002 0.00018 -0.00006 0.00013 1.84829 A12 1.91657 0.00000 0.00010 -0.00016 -0.00005 1.91652 A13 1.90977 0.00000 0.00007 -0.00007 -0.00001 1.90977 A14 1.92396 0.00001 -0.00011 0.00015 0.00003 1.92400 A15 1.85489 -0.00001 -0.00023 0.00004 -0.00019 1.85470 A16 1.92635 0.00001 -0.00005 0.00008 0.00002 1.92637 A17 1.94448 0.00000 0.00021 -0.00014 0.00007 1.94455 A18 1.94041 -0.00000 -0.00013 0.00014 0.00001 1.94042 A19 1.88657 -0.00001 0.00008 -0.00008 -0.00000 1.88657 A20 1.87961 -0.00000 0.00009 -0.00006 0.00002 1.87963 A21 1.88413 -0.00000 -0.00019 0.00007 -0.00013 1.88401 A22 2.10956 -0.00001 -0.00002 -0.00002 -0.00004 2.10951 A23 2.08488 0.00000 0.00003 0.00001 0.00004 2.08492 A24 2.08875 0.00000 -0.00001 0.00001 0.00000 2.08875 A25 2.09441 0.00000 -0.00000 0.00001 0.00001 2.09443 A26 2.09091 -0.00000 -0.00002 0.00000 -0.00002 2.09089 A27 2.09786 -0.00000 0.00002 -0.00002 0.00001 2.09786 A28 2.08776 0.00000 -0.00002 0.00002 0.00001 2.08776 A29 2.09830 -0.00000 0.00002 -0.00002 -0.00000 2.09830 A30 2.09712 -0.00000 -0.00000 0.00000 -0.00000 2.09712 A31 2.09934 -0.00000 0.00001 -0.00003 -0.00002 2.09933 A32 2.09445 0.00000 0.00002 -0.00001 0.00001 2.09446 A33 2.08939 0.00000 -0.00003 0.00003 0.00000 2.08939 A34 2.10487 -0.00000 -0.00001 0.00000 -0.00001 2.10486 A35 2.09244 -0.00001 -0.00002 -0.00005 -0.00006 2.09238 A36 2.08572 0.00001 0.00003 0.00004 0.00007 2.08578 D1 2.25272 -0.00000 -0.00282 -0.00048 -0.00330 2.24941 D2 -1.86363 -0.00002 -0.00261 -0.00073 -0.00334 -1.86696 D3 0.06086 -0.00000 -0.00268 -0.00048 -0.00316 0.05771 D4 -0.86287 -0.00000 -0.00244 -0.00052 -0.00296 -0.86583 D5 1.30397 -0.00002 -0.00222 -0.00078 -0.00300 1.30097 D6 -3.05472 -0.00000 -0.00229 -0.00052 -0.00282 -3.05754 D7 -3.10883 0.00000 0.00044 -0.00001 0.00043 -3.10840 D8 0.03412 0.00000 0.00038 0.00003 0.00041 0.03453 D9 0.00763 0.00000 0.00007 0.00003 0.00010 0.00773 D10 -3.13260 0.00000 0.00000 0.00008 0.00008 -3.13252 D11 3.11006 -0.00000 -0.00047 0.00004 -0.00042 3.10964 D12 -0.05084 -0.00000 -0.00038 -0.00010 -0.00048 -0.05132 D13 -0.00572 -0.00000 -0.00008 -0.00000 -0.00009 -0.00580 D14 3.11657 -0.00000 -0.00000 -0.00015 -0.00015 3.11642 D15 -2.98964 0.00000 -0.00016 -0.00005 -0.00021 -2.98985 D16 -0.88105 0.00000 0.00004 -0.00013 -0.00009 -0.88114 D17 1.11475 0.00000 -0.00008 -0.00018 -0.00026 1.11448 D18 1.13323 -0.00001 -0.00062 0.00027 -0.00035 1.13288 D19 -3.04137 -0.00000 -0.00042 0.00019 -0.00023 -3.04160 D20 -1.04557 -0.00000 -0.00054 0.00013 -0.00040 -1.04597 D21 -0.80181 -0.00000 -0.00040 -0.00000 -0.00040 -0.80221 D22 1.30678 0.00000 -0.00019 -0.00008 -0.00028 1.30650 D23 -2.98060 0.00000 -0.00031 -0.00014 -0.00045 -2.98106 D24 3.07568 0.00000 -0.00178 0.00050 -0.00128 3.07439 D25 -1.11146 0.00000 -0.00158 0.00036 -0.00122 -1.11268 D26 0.99101 0.00000 -0.00177 0.00044 -0.00133 0.98968 D27 1.00129 -0.00000 -0.00205 0.00057 -0.00148 0.99981 D28 3.09734 -0.00000 -0.00185 0.00043 -0.00142 3.09592 D29 -1.08338 -0.00000 -0.00204 0.00051 -0.00153 -1.08491 D30 -1.03260 -0.00000 -0.00175 0.00048 -0.00127 -1.03387 D31 1.06345 -0.00000 -0.00155 0.00034 -0.00121 1.06223 D32 -3.11727 -0.00000 -0.00174 0.00042 -0.00132 -3.11859 D33 -0.00431 -0.00000 -0.00001 -0.00002 -0.00004 -0.00435 D34 3.13997 0.00000 0.00003 -0.00001 0.00002 3.13999 D35 3.13592 -0.00000 0.00005 -0.00007 -0.00002 3.13590 D36 -0.00299 0.00000 0.00010 -0.00005 0.00004 -0.00295 D37 -0.00104 -0.00000 -0.00002 -0.00001 -0.00004 -0.00108 D38 -3.13864 0.00000 0.00005 -0.00001 0.00004 -3.13860 D39 3.13785 -0.00000 -0.00007 -0.00003 -0.00010 3.13776 D40 0.00026 -0.00000 0.00001 -0.00003 -0.00002 0.00024 D41 0.00293 0.00000 0.00001 0.00004 0.00005 0.00298 D42 -3.13461 0.00000 -0.00002 0.00009 0.00007 -3.13454 D43 3.14052 -0.00000 -0.00007 0.00004 -0.00003 3.14050 D44 0.00299 0.00000 -0.00010 0.00009 -0.00001 0.00298 D45 0.00051 0.00000 0.00005 -0.00004 0.00001 0.00052 D46 -3.12185 0.00000 -0.00004 0.00011 0.00007 -3.12178 D47 3.13806 -0.00000 0.00008 -0.00009 -0.00001 3.13804 D48 0.01569 0.00000 -0.00001 0.00006 0.00005 0.01575 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.006638 0.001800 NO RMS Displacement 0.002074 0.001200 NO Predicted change in Energy=-9.556407D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000022 -0.010663 -0.000985 2 6 0 -0.000407 -0.025570 1.498269 3 6 0 1.374018 -0.033054 2.156949 4 6 0 1.358845 -0.257659 3.667461 5 1 0 2.378624 -0.317583 4.053121 6 1 0 0.847977 0.554578 4.185673 7 1 0 0.851502 -1.192022 3.922820 8 6 0 -0.763933 -0.950039 -0.695634 9 6 0 -0.755437 -0.989206 -2.086193 10 6 0 0.016409 -0.082220 -2.802142 11 6 0 0.777586 0.863649 -2.119450 12 6 0 0.769382 0.899502 -0.731868 13 1 0 1.351493 1.652076 -0.214212 14 1 0 1.376605 1.578067 -2.671635 15 1 0 0.023545 -0.107702 -3.885242 16 1 0 -1.353874 -1.726646 -2.607767 17 1 0 -1.372386 -1.657002 -0.142252 18 1 0 1.934561 -0.842539 1.673438 19 1 0 1.904190 0.891596 1.917735 20 35 0 -1.080137 1.561658 2.178116 21 1 0 -0.596263 -0.860904 1.859052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499327 0.000000 3 C 2.558352 1.524126 0.000000 4 C 3.919823 2.570375 1.527194 0.000000 5 H 4.710407 3.503189 2.164639 1.091914 0.000000 6 H 4.308910 2.877233 2.176638 1.090532 1.766668 7 H 4.185324 2.822199 2.175897 1.093453 1.764575 8 C 1.395896 2.500165 3.680886 4.901242 5.729428 9 C 2.424106 3.787747 4.842835 6.173320 6.925647 10 C 2.802119 4.300816 5.141799 6.609740 7.254660 11 C 2.420122 3.805768 4.409920 5.923135 6.485312 12 C 1.398060 2.534135 3.095239 4.587001 5.192983 13 H 2.153314 2.752221 2.909051 4.326029 4.810893 14 H 3.398755 4.675030 5.090279 6.599571 7.058320 15 H 3.885541 5.384190 6.191722 7.671299 8.282998 16 H 3.401886 4.645973 5.745621 6.992514 7.764305 17 H 2.147969 2.689834 3.932717 4.892003 5.784918 18 H 2.690412 2.107659 1.096931 2.156307 2.477028 19 H 2.849839 2.155142 1.092376 2.163268 2.499415 20 Br 2.896088 2.036492 2.926847 3.387727 4.360071 21 H 2.130293 1.087655 2.157796 2.730695 3.736187 6 7 8 9 10 6 H 0.000000 7 H 1.766271 0.000000 8 C 5.356238 4.898806 0.000000 9 C 6.655111 6.223473 1.391137 0.000000 10 C 7.065874 6.866887 2.408199 1.389587 0.000000 11 C 6.313087 6.382810 2.773626 2.405065 1.392884 12 C 4.930249 5.103658 2.402742 2.779655 2.411800 13 H 4.562568 5.045188 3.387891 3.862620 3.389338 14 H 6.953392 7.171887 3.857176 3.388102 2.150283 15 H 8.139900 7.926354 3.391645 2.149521 1.083423 16 H 7.496863 6.913614 2.146486 1.083506 2.149324 17 H 5.343410 4.656897 1.084547 2.146040 3.388762 18 H 3.073098 2.520888 3.592482 4.625194 4.928306 19 H 2.524423 3.077333 4.164157 5.161635 5.175836 20 Br 2.960088 3.789191 3.829758 4.979625 5.357959 21 H 3.082627 2.542597 2.561733 3.950538 4.765337 11 12 13 14 15 11 C 0.000000 12 C 1.388070 0.000000 13 H 2.140308 1.083138 0.000000 14 H 1.083570 2.142864 2.458665 0.000000 15 H 2.151771 3.393302 4.282140 2.478997 0.000000 16 H 3.389868 3.863142 4.946098 4.287275 2.479962 17 H 3.858157 3.386817 4.286572 4.941701 4.284733 18 H 4.316905 3.190273 3.182184 5.005028 5.923756 19 H 4.191525 2.882403 2.330022 4.670322 6.181421 20 Br 4.733649 3.511008 3.412366 5.436537 6.385076 21 H 4.548629 3.417145 3.795688 5.510709 5.826524 16 17 18 19 20 16 H 0.000000 17 H 2.466568 0.000000 18 H 5.470298 3.859531 0.000000 19 H 6.160385 4.634097 1.751522 0.000000 20 Br 5.813136 3.978604 3.888865 3.069689 0.000000 21 H 4.612586 2.289401 2.537688 3.054008 2.490933 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 0.869331 0.288575 0.190406 2 6 0 -0.592337 0.519391 0.431722 3 6 0 -1.197975 1.716641 -0.291295 4 6 0 -2.626688 2.060172 0.124744 5 1 0 -2.963863 2.965053 -0.384940 6 1 0 -3.318264 1.254220 -0.123091 7 1 0 -2.691998 2.241080 1.201148 8 6 0 1.726483 0.127063 1.280236 9 6 0 3.093603 -0.049494 1.092964 10 6 0 3.621702 -0.071929 -0.192166 11 6 0 2.774788 0.081827 -1.287256 12 6 0 1.411284 0.260117 -1.098023 13 1 0 0.761758 0.359929 -1.959036 14 1 0 3.179039 0.058766 -2.292330 15 1 0 4.685497 -0.211979 -0.342276 16 1 0 3.743326 -0.171761 1.951391 17 1 0 1.319236 0.138418 2.285355 18 1 0 -0.539572 2.565711 -0.070289 19 1 0 -1.145783 1.562007 -1.371410 20 35 0 -1.620760 -1.169801 -0.054363 21 1 0 -0.783930 0.587406 1.500206 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5937153 0.5485530 0.4839466 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 742.7035963373 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= 2.12D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272942/Gau-346499.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001656 -0.000062 0.000121 Ang= 0.19 deg. Requested convergence on RMS density matrix=1.00D-08 within 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) = -2923.83700485 A.U. after 9 cycles NFock= 9 Conv=0.65D-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 -0.000004249 -0.000013769 -0.000000521 2 6 -0.000057394 0.000012119 -0.000007378 3 6 0.000063312 -0.000022412 -0.000003257 4 6 -0.000012344 -0.000000737 0.000007950 5 1 -0.000000169 0.000001795 0.000003597 6 1 0.000002959 0.000000769 -0.000004273 7 1 0.000006166 -0.000004801 -0.000003040 8 6 0.000008015 0.000002109 0.000013800 9 6 0.000004025 0.000005330 -0.000012314 10 6 -0.000008464 -0.000007581 0.000003415 11 6 0.000005077 0.000003920 0.000009488 12 6 0.000008012 0.000012334 -0.000013803 13 1 -0.000003808 -0.000002194 0.000002663 14 1 -0.000001062 -0.000000702 -0.000001010 15 1 -0.000000687 -0.000000885 -0.000000408 16 1 -0.000001213 0.000001392 -0.000000850 17 1 -0.000001765 0.000001884 -0.000000788 18 1 -0.000013134 0.000008645 0.000007082 19 1 -0.000006698 0.000002022 -0.000001809 20 35 0.000010081 -0.000001613 0.000001143 21 1 0.000003338 0.000002374 0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063312 RMS 0.000012726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037451 RMS 0.000005577 Search for a local minimum. Step number 6 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 5 6 DE= 1.19D-08 DEPred=-9.56D-08 R=-1.25D-01 Trust test=-1.25D-01 RLast= 8.73D-03 DXMaxT set to 2.02D-01 ITU= -1 0 1 1 1 0 Eigenvalues --- 0.00166 0.00384 0.00497 0.01574 0.02112 Eigenvalues --- 0.02172 0.02186 0.02199 0.02204 0.02212 Eigenvalues --- 0.02216 0.02223 0.03675 0.04682 0.04956 Eigenvalues --- 0.05519 0.05603 0.05773 0.08968 0.11334 Eigenvalues --- 0.12311 0.13337 0.15918 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16033 0.16058 0.16254 Eigenvalues --- 0.18473 0.21961 0.22002 0.22216 0.22407 Eigenvalues --- 0.23480 0.24999 0.29836 0.32363 0.33095 Eigenvalues --- 0.34417 0.34538 0.34598 0.34647 0.35087 Eigenvalues --- 0.35450 0.35566 0.35574 0.35584 0.35597 Eigenvalues --- 0.37531 0.42448 0.42621 0.46588 0.46674 Eigenvalues --- 0.47300 0.47650 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-5.86643129D-08. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.91871 -1.48191 0.56320 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00118122 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83332 0.00000 0.00002 0.00001 0.00003 2.83335 R2 2.63786 -0.00001 -0.00003 -0.00000 -0.00003 2.63783 R3 2.64195 0.00001 -0.00000 0.00002 0.00002 2.64197 R4 2.88018 0.00004 0.00003 0.00011 0.00014 2.88032 R5 3.84841 -0.00001 -0.00026 0.00009 -0.00017 3.84825 R6 2.05537 -0.00000 0.00001 -0.00001 -0.00001 2.05536 R7 2.88598 0.00000 0.00005 -0.00005 0.00000 2.88598 R8 2.07290 -0.00002 -0.00004 0.00000 -0.00004 2.07286 R9 2.06429 -0.00000 0.00004 -0.00004 0.00000 2.06429 R10 2.06342 0.00000 -0.00001 0.00001 0.00000 2.06342 R11 2.06081 -0.00000 0.00000 -0.00000 0.00000 2.06081 R12 2.06633 0.00000 0.00002 -0.00002 -0.00000 2.06632 R13 2.62887 0.00001 0.00002 0.00001 0.00004 2.62890 R14 2.04950 -0.00000 -0.00000 -0.00000 -0.00000 2.04950 R15 2.62594 -0.00001 -0.00001 -0.00002 -0.00003 2.62591 R16 2.04753 0.00000 0.00000 0.00000 0.00000 2.04753 R17 2.63217 0.00001 0.00000 0.00002 0.00002 2.63219 R18 2.04737 0.00000 -0.00000 0.00000 0.00000 2.04738 R19 2.62307 -0.00001 0.00000 -0.00002 -0.00002 2.62305 R20 2.04765 -0.00000 0.00000 -0.00000 -0.00000 2.04765 R21 2.04684 -0.00000 0.00000 -0.00000 0.00000 2.04684 A1 2.08378 0.00000 0.00003 -0.00001 0.00002 2.08380 A2 2.12866 -0.00000 -0.00007 0.00003 -0.00004 2.12861 A3 2.07045 0.00000 0.00003 -0.00001 0.00002 2.07048 A4 2.01747 -0.00001 -0.00022 -0.00001 -0.00023 2.01724 A5 1.90308 0.00001 0.00019 0.00002 0.00020 1.90328 A6 1.91715 0.00001 0.00008 -0.00007 0.00001 1.91716 A7 1.91524 -0.00000 -0.00012 0.00012 -0.00001 1.91523 A8 1.92506 0.00000 0.00006 -0.00007 -0.00002 1.92504 A9 1.76949 0.00000 0.00005 0.00003 0.00009 1.76958 A10 2.00337 -0.00001 -0.00008 0.00004 -0.00004 2.00333 A11 1.84829 0.00000 0.00012 -0.00005 0.00007 1.84836 A12 1.91652 -0.00000 -0.00009 -0.00004 -0.00013 1.91639 A13 1.90977 0.00000 0.00003 0.00002 0.00005 1.90981 A14 1.92400 0.00001 0.00007 -0.00004 0.00003 1.92403 A15 1.85470 0.00000 -0.00005 0.00008 0.00003 1.85473 A16 1.92637 0.00001 0.00004 -0.00001 0.00003 1.92640 A17 1.94455 -0.00001 -0.00000 -0.00000 -0.00001 1.94455 A18 1.94042 -0.00000 0.00003 -0.00006 -0.00003 1.94039 A19 1.88657 -0.00000 -0.00004 0.00002 -0.00002 1.88655 A20 1.87963 -0.00000 -0.00000 -0.00000 -0.00001 1.87963 A21 1.88401 0.00001 -0.00003 0.00006 0.00003 1.88404 A22 2.10951 -0.00000 -0.00004 0.00002 -0.00002 2.10949 A23 2.08492 0.00000 0.00003 -0.00000 0.00002 2.08494 A24 2.08875 -0.00000 0.00001 -0.00001 -0.00000 2.08875 A25 2.09443 0.00000 0.00001 -0.00001 0.00000 2.09443 A26 2.09089 0.00000 -0.00001 0.00001 0.00000 2.09090 A27 2.09786 -0.00000 -0.00000 -0.00000 -0.00001 2.09786 A28 2.08776 0.00000 0.00001 -0.00000 0.00001 2.08777 A29 2.09830 -0.00000 -0.00001 -0.00000 -0.00002 2.09828 A30 2.09712 0.00000 -0.00000 0.00001 0.00000 2.09712 A31 2.09933 -0.00000 -0.00002 0.00001 -0.00001 2.09932 A32 2.09446 -0.00000 0.00000 -0.00001 -0.00001 2.09446 A33 2.08939 0.00000 0.00002 -0.00000 0.00001 2.08940 A34 2.10486 -0.00000 -0.00000 -0.00001 -0.00001 2.10486 A35 2.09238 -0.00000 -0.00006 0.00000 -0.00006 2.09232 A36 2.08578 0.00000 0.00006 0.00001 0.00006 2.08585 D1 2.24941 -0.00000 -0.00173 -0.00040 -0.00213 2.24728 D2 -1.86696 -0.00001 -0.00190 -0.00024 -0.00214 -1.86911 D3 0.05771 0.00000 -0.00170 -0.00023 -0.00193 0.05578 D4 -0.86583 -0.00000 -0.00156 -0.00036 -0.00191 -0.86775 D5 1.30097 -0.00001 -0.00173 -0.00020 -0.00192 1.29905 D6 -3.05754 0.00000 -0.00153 -0.00019 -0.00171 -3.05925 D7 -3.10840 0.00000 0.00024 0.00003 0.00027 -3.10814 D8 0.03453 0.00000 0.00024 0.00002 0.00026 0.03479 D9 0.00773 0.00000 0.00006 -0.00001 0.00005 0.00778 D10 -3.13252 0.00000 0.00007 -0.00002 0.00005 -3.13248 D11 3.10964 -0.00000 -0.00023 -0.00004 -0.00027 3.10937 D12 -0.05132 -0.00000 -0.00029 -0.00005 -0.00033 -0.05165 D13 -0.00580 -0.00000 -0.00005 0.00000 -0.00005 -0.00585 D14 3.11642 -0.00000 -0.00011 -0.00001 -0.00012 3.11630 D15 -2.98985 0.00000 0.00013 -0.00013 0.00000 -2.98985 D16 -0.88114 0.00000 0.00021 -0.00012 0.00009 -0.88105 D17 1.11448 0.00000 0.00017 -0.00008 0.00009 1.11458 D18 1.13288 -0.00000 0.00015 -0.00024 -0.00009 1.13278 D19 -3.04160 -0.00000 0.00022 -0.00023 -0.00001 -3.04161 D20 -1.04597 0.00000 0.00018 -0.00018 -0.00000 -1.04597 D21 -0.80221 -0.00000 0.00012 -0.00030 -0.00018 -0.80239 D22 1.30650 -0.00000 0.00020 -0.00029 -0.00010 1.30641 D23 -2.98106 0.00000 0.00016 -0.00025 -0.00009 -2.98115 D24 3.07439 0.00001 -0.00018 0.00044 0.00027 3.07466 D25 -1.11268 0.00000 -0.00020 0.00046 0.00026 -1.11242 D26 0.98968 0.00001 -0.00022 0.00050 0.00028 0.98996 D27 0.99981 0.00000 -0.00030 0.00047 0.00017 0.99998 D28 3.09592 0.00000 -0.00033 0.00049 0.00016 3.09608 D29 -1.08491 0.00000 -0.00034 0.00052 0.00018 -1.08473 D30 -1.03387 -0.00000 -0.00030 0.00039 0.00009 -1.03378 D31 1.06223 -0.00000 -0.00032 0.00041 0.00008 1.06232 D32 -3.11859 -0.00000 -0.00034 0.00044 0.00010 -3.11849 D33 -0.00435 -0.00000 -0.00003 0.00001 -0.00002 -0.00436 D34 3.13999 -0.00000 0.00001 -0.00000 0.00001 3.14000 D35 3.13590 -0.00000 -0.00004 0.00003 -0.00001 3.13589 D36 -0.00295 -0.00000 0.00000 0.00001 0.00001 -0.00293 D37 -0.00108 -0.00000 -0.00002 -0.00001 -0.00003 -0.00111 D38 -3.13860 -0.00000 0.00001 -0.00001 0.00000 -3.13860 D39 3.13776 -0.00000 -0.00006 0.00001 -0.00005 3.13770 D40 0.00024 -0.00000 -0.00002 -0.00000 -0.00002 0.00022 D41 0.00298 0.00000 0.00003 -0.00000 0.00003 0.00301 D42 -3.13454 0.00000 0.00007 -0.00000 0.00007 -3.13447 D43 3.14050 0.00000 -0.00000 0.00001 0.00000 3.14050 D44 0.00298 0.00000 0.00003 0.00001 0.00004 0.00302 D45 0.00052 0.00000 0.00000 0.00000 0.00001 0.00053 D46 -3.12178 0.00000 0.00006 0.00001 0.00007 -3.12170 D47 3.13804 -0.00000 -0.00003 0.00000 -0.00003 3.13802 D48 0.01575 0.00000 0.00003 0.00001 0.00004 0.01579 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003824 0.001800 NO RMS Displacement 0.001181 0.001200 YES Predicted change in Energy=-2.632489D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000330 -0.010132 -0.000918 2 6 0 -0.000719 -0.024784 1.498356 3 6 0 1.373922 -0.033804 2.156742 4 6 0 1.358783 -0.258142 3.667296 5 1 0 2.378558 -0.318962 4.052833 6 1 0 0.848766 0.554669 4.185448 7 1 0 0.850609 -1.191996 3.922860 8 6 0 -0.763344 -0.950317 -0.695427 9 6 0 -0.754520 -0.989880 -2.085991 10 6 0 0.016731 -0.082484 -2.802033 11 6 0 0.776979 0.864237 -2.119463 12 6 0 0.768458 0.900485 -0.731903 13 1 0 1.349750 1.653720 -0.214286 14 1 0 1.375479 1.579013 -2.671745 15 1 0 0.024107 -0.108287 -3.885125 16 1 0 -1.352262 -1.727943 -2.607483 17 1 0 -1.371347 -1.657611 -0.141974 18 1 0 1.933459 -0.843951 1.673223 19 1 0 1.904998 0.890257 1.917247 20 35 0 -1.078394 1.563682 2.178306 21 1 0 -0.597404 -0.859454 1.859293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499346 0.000000 3 C 2.558247 1.524202 0.000000 4 C 3.919756 2.570409 1.527197 0.000000 5 H 4.710348 3.503262 2.164664 1.091915 0.000000 6 H 4.308785 2.877126 2.176635 1.090532 1.766658 7 H 4.185324 2.822297 2.175877 1.093452 1.764570 8 C 1.395880 2.500179 3.680050 4.900600 5.728536 9 C 2.424095 3.787766 4.842017 6.172666 6.924700 10 C 2.802101 4.300811 5.141379 6.609400 7.254194 11 C 2.420117 3.805757 4.410073 5.923243 6.485542 12 C 1.398070 2.534130 3.095764 4.587358 5.193570 13 H 2.153288 2.752142 2.910343 4.326890 4.812299 14 H 3.398757 4.675022 5.090723 6.599913 7.058925 15 H 3.885523 5.384186 6.191260 7.670911 8.282450 16 H 3.401878 4.646002 5.744565 6.991633 7.762992 17 H 2.147968 2.689875 3.931583 4.891080 5.783612 18 H 2.690268 2.107761 1.096909 2.156328 2.477149 19 H 2.849620 2.155116 1.092377 2.163294 2.499439 20 Br 2.896227 2.036404 2.926821 3.387620 4.359899 21 H 2.130312 1.087650 2.157846 2.730773 3.736321 6 7 8 9 10 6 H 0.000000 7 H 1.766294 0.000000 8 C 5.356008 4.898145 0.000000 9 C 6.654856 6.222828 1.391155 0.000000 10 C 7.065630 6.866626 2.408203 1.389572 0.000000 11 C 6.312915 6.383039 2.773640 2.405069 1.392896 12 C 4.930150 5.104121 2.402752 2.779657 2.411796 13 H 4.562517 5.046109 3.387872 3.862622 3.389362 14 H 6.953258 7.172363 3.857189 3.388099 2.150289 15 H 8.139638 7.926043 3.391646 2.149499 1.083424 16 H 7.496583 6.912689 2.146506 1.083507 2.149308 17 H 5.343188 4.655831 1.084546 2.146053 3.388760 18 H 3.073105 2.520827 3.590900 4.623659 4.927636 19 H 2.524476 3.077336 4.163391 5.160801 5.175266 20 Br 2.959844 3.789233 3.831160 4.980944 5.358445 21 H 3.082555 2.542762 2.561715 3.950565 4.765375 11 12 13 14 15 11 C 0.000000 12 C 1.388060 0.000000 13 H 2.140339 1.083139 0.000000 14 H 1.083569 2.142863 2.458729 0.000000 15 H 2.151785 3.393300 4.282179 2.479008 0.000000 16 H 3.389871 3.863145 4.946100 4.287267 2.479928 17 H 3.858171 3.386833 4.286550 4.941713 4.284725 18 H 4.317386 3.191382 3.184614 5.006081 5.923011 19 H 4.191436 2.882677 2.331225 4.670506 6.180806 20 Br 4.733123 3.509987 3.410057 5.435505 6.385622 21 H 4.548685 3.417201 3.795679 5.510779 5.826565 16 17 18 19 20 16 H 0.000000 17 H 2.466586 0.000000 18 H 5.468259 3.857295 0.000000 19 H 6.159375 4.633191 1.751524 0.000000 20 Br 5.814944 3.980734 3.888839 3.069573 0.000000 21 H 4.612610 2.289347 2.537741 3.053991 2.490925 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 0.869449 0.288410 0.189999 2 6 0 -0.592189 0.519867 0.431000 3 6 0 -1.197342 1.716253 -0.294010 4 6 0 -2.625977 2.060917 0.121369 5 1 0 -2.962930 2.964958 -0.389952 6 1 0 -3.317755 1.254696 -0.125029 7 1 0 -2.691230 2.243803 1.197442 8 6 0 1.727018 0.130963 1.280075 9 6 0 3.094154 -0.045737 1.092921 10 6 0 3.621798 -0.072413 -0.192299 11 6 0 2.774436 0.077215 -1.287629 12 6 0 1.410944 0.255657 -1.098531 13 1 0 0.761008 0.352166 -1.959611 14 1 0 3.178345 0.050769 -2.292756 15 1 0 4.685594 -0.212589 -0.342289 16 1 0 3.744231 -0.164821 1.951528 17 1 0 1.320129 0.145628 2.285295 18 1 0 -0.538662 2.565440 -0.074394 19 1 0 -1.145112 1.559726 -1.373853 20 35 0 -1.621247 -1.169609 -0.052375 21 1 0 -0.783721 0.589751 1.499369 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5938566 0.5484975 0.4839246 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 742.7020086722 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= 2.12D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272942/Gau-346499.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.001093 -0.000040 0.000078 Ang= 0.13 deg. Requested convergence on RMS density matrix=1.00D-08 within 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) = -2923.83700481 A.U. after 8 cycles NFock= 8 Conv=0.72D-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 -0.000002554 -0.000003513 0.000004663 2 6 -0.000024970 0.000000870 -0.000005189 3 6 0.000031120 0.000000825 0.000003148 4 6 -0.000007368 -0.000003309 0.000005062 5 1 0.000000559 0.000000924 0.000001230 6 1 0.000002245 -0.000001456 -0.000004114 7 1 0.000004379 -0.000003505 0.000000178 8 6 0.000003166 0.000003261 0.000007744 9 6 0.000001916 0.000002950 -0.000007054 10 6 -0.000005361 -0.000005165 0.000000610 11 6 0.000002820 0.000003365 0.000008289 12 6 0.000004339 0.000005450 -0.000010007 13 1 -0.000000624 -0.000001058 0.000001347 14 1 -0.000000066 -0.000000402 -0.000000912 15 1 -0.000000226 0.000000697 -0.000000080 16 1 -0.000001325 0.000001160 0.000000302 17 1 -0.000001390 0.000000843 -0.000000201 18 1 -0.000012030 0.000000931 0.000001322 19 1 -0.000000954 0.000000187 -0.000003255 20 35 0.000005684 -0.000003023 -0.000004179 21 1 0.000000639 -0.000000034 0.000001098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031120 RMS 0.000006281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016415 RMS 0.000002898 Search for a local minimum. Step number 7 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 5 6 7 DE= 4.58D-08 DEPred=-2.63D-08 R=-1.74D+00 Trust test=-1.74D+00 RLast= 4.91D-03 DXMaxT set to 1.01D-01 ITU= -1 -1 0 1 1 1 0 Eigenvalues --- 0.00160 0.00300 0.00475 0.01574 0.02108 Eigenvalues --- 0.02172 0.02187 0.02198 0.02203 0.02212 Eigenvalues --- 0.02216 0.02223 0.03723 0.04668 0.04921 Eigenvalues --- 0.05523 0.05601 0.05717 0.09108 0.11221 Eigenvalues --- 0.12262 0.13331 0.15818 0.15964 0.16000 Eigenvalues --- 0.16000 0.16001 0.16008 0.16083 0.16272 Eigenvalues --- 0.18913 0.21834 0.21998 0.22030 0.22689 Eigenvalues --- 0.23480 0.25022 0.29731 0.32172 0.32730 Eigenvalues --- 0.34278 0.34475 0.34593 0.34660 0.35096 Eigenvalues --- 0.35451 0.35567 0.35574 0.35583 0.35585 Eigenvalues --- 0.36573 0.42461 0.42598 0.46422 0.46623 Eigenvalues --- 0.47052 0.47493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.67558434D-08. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.82392 -1.09540 0.27148 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00045904 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83335 -0.00000 0.00001 -0.00002 -0.00001 2.83334 R2 2.63783 -0.00000 -0.00002 -0.00000 -0.00002 2.63781 R3 2.64197 0.00001 0.00003 -0.00001 0.00002 2.64199 R4 2.88032 0.00002 0.00014 -0.00004 0.00010 2.88043 R5 3.84825 -0.00001 -0.00005 -0.00009 -0.00014 3.84811 R6 2.05536 0.00000 -0.00001 0.00001 0.00000 2.05536 R7 2.88598 0.00000 0.00000 0.00001 0.00001 2.88599 R8 2.07286 -0.00001 -0.00004 0.00001 -0.00003 2.07283 R9 2.06429 0.00000 -0.00001 0.00001 0.00000 2.06430 R10 2.06342 0.00000 0.00000 -0.00000 0.00000 2.06342 R11 2.06081 -0.00000 -0.00000 -0.00001 -0.00001 2.06080 R12 2.06632 0.00000 -0.00001 0.00000 -0.00000 2.06632 R13 2.62890 0.00000 0.00002 0.00000 0.00002 2.62893 R14 2.04950 0.00000 -0.00000 0.00000 0.00000 2.04950 R15 2.62591 -0.00000 -0.00002 0.00000 -0.00002 2.62589 R16 2.04753 -0.00000 0.00000 -0.00000 -0.00000 2.04753 R17 2.63219 0.00000 0.00002 0.00000 0.00002 2.63221 R18 2.04738 0.00000 0.00000 -0.00000 0.00000 2.04738 R19 2.62305 -0.00001 -0.00002 -0.00001 -0.00002 2.62303 R20 2.04765 0.00000 -0.00000 0.00000 0.00000 2.04765 R21 2.04684 -0.00000 -0.00001 0.00001 0.00000 2.04684 A1 2.08380 0.00000 0.00001 0.00000 0.00001 2.08381 A2 2.12861 -0.00000 -0.00001 -0.00001 -0.00002 2.12859 A3 2.07048 0.00000 0.00001 0.00001 0.00001 2.07049 A4 2.01724 -0.00001 -0.00010 -0.00004 -0.00014 2.01710 A5 1.90328 -0.00000 0.00008 -0.00005 0.00003 1.90332 A6 1.91716 0.00000 0.00001 0.00004 0.00004 1.91720 A7 1.91523 0.00000 0.00000 0.00001 0.00001 1.91524 A8 1.92504 0.00000 -0.00004 0.00005 0.00002 1.92506 A9 1.76958 0.00000 0.00007 -0.00000 0.00006 1.76964 A10 2.00333 0.00000 -0.00005 0.00004 -0.00001 2.00332 A11 1.84836 -0.00000 0.00002 -0.00009 -0.00007 1.84829 A12 1.91639 -0.00000 -0.00009 0.00004 -0.00005 1.91633 A13 1.90981 0.00000 0.00004 -0.00003 0.00002 1.90983 A14 1.92403 0.00000 0.00002 0.00005 0.00007 1.92410 A15 1.85473 0.00000 0.00007 -0.00002 0.00005 1.85478 A16 1.92640 0.00000 0.00002 -0.00001 0.00001 1.92641 A17 1.94455 -0.00000 -0.00003 -0.00000 -0.00003 1.94452 A18 1.94039 0.00000 -0.00003 0.00004 0.00001 1.94040 A19 1.88655 0.00000 -0.00001 -0.00000 -0.00002 1.88653 A20 1.87963 -0.00000 -0.00001 -0.00000 -0.00002 1.87961 A21 1.88404 0.00000 0.00006 -0.00002 0.00005 1.88409 A22 2.10949 -0.00000 -0.00000 -0.00000 -0.00001 2.10949 A23 2.08494 0.00000 0.00001 0.00000 0.00001 2.08496 A24 2.08875 -0.00000 -0.00000 0.00000 -0.00000 2.08874 A25 2.09443 -0.00000 -0.00000 0.00000 -0.00000 2.09443 A26 2.09090 -0.00000 0.00001 -0.00001 -0.00000 2.09090 A27 2.09786 0.00000 -0.00001 0.00001 0.00000 2.09786 A28 2.08777 0.00000 0.00001 -0.00000 0.00000 2.08778 A29 2.09828 0.00000 -0.00001 0.00001 0.00000 2.09829 A30 2.09712 -0.00000 0.00000 -0.00001 -0.00001 2.09711 A31 2.09932 -0.00000 -0.00000 -0.00000 -0.00000 2.09932 A32 2.09446 -0.00000 -0.00001 -0.00000 -0.00001 2.09445 A33 2.08940 0.00000 0.00001 0.00000 0.00001 2.08941 A34 2.10486 -0.00000 -0.00000 0.00000 -0.00000 2.10485 A35 2.09232 -0.00000 -0.00003 -0.00000 -0.00003 2.09229 A36 2.08585 0.00000 0.00003 -0.00000 0.00003 2.08588 D1 2.24728 -0.00000 -0.00086 0.00005 -0.00081 2.24647 D2 -1.86911 -0.00000 -0.00086 -0.00002 -0.00088 -1.86998 D3 0.05578 0.00000 -0.00074 -0.00003 -0.00077 0.05501 D4 -0.86775 -0.00000 -0.00077 0.00005 -0.00073 -0.86847 D5 1.29905 -0.00000 -0.00077 -0.00002 -0.00079 1.29826 D6 -3.05925 0.00000 -0.00065 -0.00003 -0.00068 -3.05993 D7 -3.10814 0.00000 0.00010 0.00001 0.00011 -3.10802 D8 0.03479 0.00000 0.00010 0.00001 0.00011 0.03490 D9 0.00778 0.00000 0.00002 0.00001 0.00003 0.00781 D10 -3.13248 0.00000 0.00002 0.00001 0.00003 -3.13245 D11 3.10937 -0.00000 -0.00011 -0.00000 -0.00011 3.10926 D12 -0.05165 -0.00000 -0.00014 0.00001 -0.00013 -0.05178 D13 -0.00585 -0.00000 -0.00002 -0.00001 -0.00002 -0.00588 D14 3.11630 -0.00000 -0.00006 0.00001 -0.00004 3.11626 D15 -2.98985 -0.00000 0.00006 -0.00006 -0.00001 -2.98985 D16 -0.88105 -0.00000 0.00010 -0.00013 -0.00004 -0.88109 D17 1.11458 -0.00000 0.00015 -0.00019 -0.00004 1.11454 D18 1.13278 0.00000 0.00002 0.00003 0.00005 1.13283 D19 -3.04161 0.00000 0.00005 -0.00004 0.00001 -3.04159 D20 -1.04597 0.00000 0.00011 -0.00010 0.00001 -1.04596 D21 -0.80239 0.00000 -0.00004 0.00000 -0.00004 -0.80243 D22 1.30641 -0.00000 -0.00001 -0.00007 -0.00007 1.30633 D23 -2.98115 -0.00000 0.00005 -0.00012 -0.00008 -2.98122 D24 3.07466 0.00000 0.00057 -0.00002 0.00054 3.07521 D25 -1.11242 -0.00000 0.00055 -0.00004 0.00051 -1.11191 D26 0.98996 0.00000 0.00059 -0.00004 0.00055 0.99051 D27 0.99998 0.00000 0.00054 0.00008 0.00063 1.00060 D28 3.09608 0.00000 0.00052 0.00007 0.00059 3.09667 D29 -1.08473 0.00000 0.00056 0.00007 0.00064 -1.08409 D30 -1.03378 0.00000 0.00042 0.00010 0.00052 -1.03327 D31 1.06232 -0.00000 0.00040 0.00009 0.00048 1.06280 D32 -3.11849 0.00000 0.00044 0.00009 0.00053 -3.11796 D33 -0.00436 -0.00000 -0.00000 -0.00001 -0.00001 -0.00437 D34 3.14000 0.00000 -0.00000 0.00001 0.00001 3.14001 D35 3.13589 -0.00000 -0.00000 -0.00001 -0.00001 3.13588 D36 -0.00293 -0.00000 -0.00000 0.00001 0.00001 -0.00292 D37 -0.00111 -0.00000 -0.00001 0.00000 -0.00001 -0.00112 D38 -3.13860 0.00000 -0.00001 0.00002 0.00001 -3.13859 D39 3.13770 -0.00000 -0.00002 -0.00001 -0.00003 3.13768 D40 0.00022 -0.00000 -0.00001 0.00000 -0.00001 0.00020 D41 0.00301 0.00000 0.00001 0.00000 0.00002 0.00302 D42 -3.13447 0.00000 0.00003 -0.00001 0.00002 -3.13445 D43 3.14050 0.00000 0.00001 -0.00001 0.00000 3.14050 D44 0.00302 0.00000 0.00003 -0.00002 0.00001 0.00303 D45 0.00053 -0.00000 0.00000 -0.00000 0.00000 0.00053 D46 -3.12170 0.00000 0.00004 -0.00002 0.00002 -3.12168 D47 3.13802 -0.00000 -0.00002 0.00001 -0.00001 3.13801 D48 0.01579 0.00000 0.00002 -0.00001 0.00001 0.01580 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001622 0.001800 YES RMS Displacement 0.000459 0.001200 YES Predicted change in Energy=-7.463321D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4993 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3959 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3981 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5242 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0364 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0876 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5272 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0969 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0924 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0905 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0935 -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) 1.3896 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3929 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3881 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0831 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.3928 -DE/DX = 0.0 ! ! A2 A(2,1,12) 121.9606 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.6296 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.5792 -DE/DX = 0.0 ! ! A5 A(1,2,20) 109.0502 -DE/DX = 0.0 ! ! A6 A(1,2,21) 109.8449 -DE/DX = 0.0 ! ! A7 A(3,2,20) 109.7347 -DE/DX = 0.0 ! ! A8 A(3,2,21) 110.2969 -DE/DX = 0.0 ! ! A9 A(20,2,21) 101.3895 -DE/DX = 0.0 ! ! A10 A(2,3,4) 114.7826 -DE/DX = 0.0 ! ! A11 A(2,3,18) 105.9033 -DE/DX = 0.0 ! ! A12 A(2,3,19) 109.8009 -DE/DX = 0.0 ! ! A13 A(4,3,18) 109.4243 -DE/DX = 0.0 ! ! A14 A(4,3,19) 110.2388 -DE/DX = 0.0 ! ! A15 A(18,3,19) 106.2683 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.3748 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.4143 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.1762 -DE/DX = 0.0 ! ! A19 A(5,4,6) 108.0913 -DE/DX = 0.0 ! ! A20 A(5,4,7) 107.6946 -DE/DX = 0.0 ! ! A21 A(6,4,7) 107.9476 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.8651 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.4585 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.6764 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.0018 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.7996 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.1983 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.6206 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.2229 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.1561 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.2822 -DE/DX = 0.0 ! ! A32 A(10,11,14) 120.0036 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.7138 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.5993 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.8811 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.5103 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 128.7599 -DE/DX = 0.0 ! ! D2 D(8,1,2,20) -107.0919 -DE/DX = 0.0 ! ! D3 D(8,1,2,21) 3.1958 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) -49.7182 -DE/DX = 0.0 ! ! D5 D(12,1,2,20) 74.43 -DE/DX = 0.0 ! ! D6 D(12,1,2,21) -175.2823 -DE/DX = 0.0 ! ! D7 D(2,1,8,9) -178.0832 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 1.9934 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.4458 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.4776 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 178.1539 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -2.9596 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.3354 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 178.5511 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -171.3058 -DE/DX = 0.0 ! ! D16 D(1,2,3,18) -50.4806 -DE/DX = 0.0 ! ! D17 D(1,2,3,19) 63.8606 -DE/DX = 0.0 ! ! D18 D(20,2,3,4) 64.9037 -DE/DX = 0.0 ! ! D19 D(20,2,3,18) -174.2712 -DE/DX = 0.0 ! ! D20 D(20,2,3,19) -59.9299 -DE/DX = 0.0 ! ! D21 D(21,2,3,4) -45.9736 -DE/DX = 0.0 ! ! D22 D(21,2,3,18) 74.8516 -DE/DX = 0.0 ! ! D23 D(21,2,3,19) -170.8072 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) 176.1652 -DE/DX = 0.0 ! ! D25 D(2,3,4,6) -63.7371 -DE/DX = 0.0 ! ! D26 D(2,3,4,7) 56.7203 -DE/DX = 0.0 ! ! D27 D(18,3,4,5) 57.2945 -DE/DX = 0.0 ! ! D28 D(18,3,4,6) 177.3922 -DE/DX = 0.0 ! ! D29 D(18,3,4,7) -62.1504 -DE/DX = 0.0 ! ! D30 D(19,3,4,5) -59.2315 -DE/DX = 0.0 ! ! D31 D(19,3,4,6) 60.8663 -DE/DX = 0.0 ! ! D32 D(19,3,4,7) -178.6763 -DE/DX = 0.0 ! ! D33 D(1,8,9,10) -0.2499 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) 179.9087 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.6733 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.1681 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) -0.0635 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.8284 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.7772 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) 0.0124 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.1724 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.592 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) 179.9374 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.173 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) 0.0301 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -178.8605 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.7952 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 0.9046 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000330 -0.010132 -0.000918 2 6 0 -0.000719 -0.024784 1.498356 3 6 0 1.373922 -0.033804 2.156742 4 6 0 1.358783 -0.258142 3.667296 5 1 0 2.378558 -0.318962 4.052833 6 1 0 0.848766 0.554669 4.185448 7 1 0 0.850609 -1.191996 3.922860 8 6 0 -0.763344 -0.950317 -0.695427 9 6 0 -0.754520 -0.989880 -2.085991 10 6 0 0.016731 -0.082484 -2.802033 11 6 0 0.776979 0.864237 -2.119463 12 6 0 0.768458 0.900485 -0.731903 13 1 0 1.349750 1.653720 -0.214286 14 1 0 1.375479 1.579013 -2.671745 15 1 0 0.024107 -0.108287 -3.885125 16 1 0 -1.352262 -1.727943 -2.607483 17 1 0 -1.371347 -1.657611 -0.141974 18 1 0 1.933459 -0.843951 1.673223 19 1 0 1.904998 0.890257 1.917247 20 35 0 -1.078394 1.563682 2.178306 21 1 0 -0.597404 -0.859454 1.859293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499346 0.000000 3 C 2.558247 1.524202 0.000000 4 C 3.919756 2.570409 1.527197 0.000000 5 H 4.710348 3.503262 2.164664 1.091915 0.000000 6 H 4.308785 2.877126 2.176635 1.090532 1.766658 7 H 4.185324 2.822297 2.175877 1.093452 1.764570 8 C 1.395880 2.500179 3.680050 4.900600 5.728536 9 C 2.424095 3.787766 4.842017 6.172666 6.924700 10 C 2.802101 4.300811 5.141379 6.609400 7.254194 11 C 2.420117 3.805757 4.410073 5.923243 6.485542 12 C 1.398070 2.534130 3.095764 4.587358 5.193570 13 H 2.153288 2.752142 2.910343 4.326890 4.812299 14 H 3.398757 4.675022 5.090723 6.599913 7.058925 15 H 3.885523 5.384186 6.191260 7.670911 8.282450 16 H 3.401878 4.646002 5.744565 6.991633 7.762992 17 H 2.147968 2.689875 3.931583 4.891080 5.783612 18 H 2.690268 2.107761 1.096909 2.156328 2.477149 19 H 2.849620 2.155116 1.092377 2.163294 2.499439 20 Br 2.896227 2.036404 2.926821 3.387620 4.359899 21 H 2.130312 1.087650 2.157846 2.730773 3.736321 6 7 8 9 10 6 H 0.000000 7 H 1.766294 0.000000 8 C 5.356008 4.898145 0.000000 9 C 6.654856 6.222828 1.391155 0.000000 10 C 7.065630 6.866626 2.408203 1.389572 0.000000 11 C 6.312915 6.383039 2.773640 2.405069 1.392896 12 C 4.930150 5.104121 2.402752 2.779657 2.411796 13 H 4.562517 5.046109 3.387872 3.862622 3.389362 14 H 6.953258 7.172363 3.857189 3.388099 2.150289 15 H 8.139638 7.926043 3.391646 2.149499 1.083424 16 H 7.496583 6.912689 2.146506 1.083507 2.149308 17 H 5.343188 4.655831 1.084546 2.146053 3.388760 18 H 3.073105 2.520827 3.590900 4.623659 4.927636 19 H 2.524476 3.077336 4.163391 5.160801 5.175266 20 Br 2.959844 3.789233 3.831160 4.980944 5.358445 21 H 3.082555 2.542762 2.561715 3.950565 4.765375 11 12 13 14 15 11 C 0.000000 12 C 1.388060 0.000000 13 H 2.140339 1.083139 0.000000 14 H 1.083569 2.142863 2.458729 0.000000 15 H 2.151785 3.393300 4.282179 2.479008 0.000000 16 H 3.389871 3.863145 4.946100 4.287267 2.479928 17 H 3.858171 3.386833 4.286550 4.941713 4.284725 18 H 4.317386 3.191382 3.184614 5.006081 5.923011 19 H 4.191436 2.882677 2.331225 4.670506 6.180806 20 Br 4.733123 3.509987 3.410057 5.435505 6.385622 21 H 4.548685 3.417201 3.795679 5.510779 5.826565 16 17 18 19 20 16 H 0.000000 17 H 2.466586 0.000000 18 H 5.468259 3.857295 0.000000 19 H 6.159375 4.633191 1.751524 0.000000 20 Br 5.814944 3.980734 3.888839 3.069573 0.000000 21 H 4.612610 2.289347 2.537741 3.053991 2.490925 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 0.869449 0.288410 0.189999 2 6 0 -0.592189 0.519867 0.431000 3 6 0 -1.197342 1.716253 -0.294010 4 6 0 -2.625977 2.060917 0.121369 5 1 0 -2.962930 2.964958 -0.389952 6 1 0 -3.317755 1.254696 -0.125029 7 1 0 -2.691230 2.243803 1.197442 8 6 0 1.727018 0.130963 1.280075 9 6 0 3.094154 -0.045737 1.092921 10 6 0 3.621798 -0.072413 -0.192299 11 6 0 2.774436 0.077215 -1.287629 12 6 0 1.410944 0.255657 -1.098531 13 1 0 0.761008 0.352166 -1.959611 14 1 0 3.178345 0.050769 -2.292756 15 1 0 4.685594 -0.212589 -0.342289 16 1 0 3.744231 -0.164821 1.951528 17 1 0 1.320129 0.145628 2.285295 18 1 0 -0.538662 2.565440 -0.074394 19 1 0 -1.145112 1.559726 -1.373853 20 35 0 -1.621247 -1.169609 -0.052375 21 1 0 -0.783721 0.589751 1.499369 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5938566 0.5484975 0.4839246 ********************************************************************** 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 -- -482.79726 -62.45165 -56.27135 -56.26763 -56.26757 Alpha occ. eigenvalues -- -10.23992 -10.19560 -10.18643 -10.18504 -10.18386 Alpha occ. eigenvalues -- -10.18363 -10.18324 -10.18292 -10.16572 -8.66993 Alpha occ. eigenvalues -- -6.50053 -6.48866 -6.48850 -2.61083 -2.60754 Alpha occ. eigenvalues -- -2.60742 -2.59798 -2.59797 -0.87867 -0.83125 Alpha occ. eigenvalues -- -0.76505 -0.75986 -0.75135 -0.68159 -0.62865 Alpha occ. eigenvalues -- -0.61385 -0.58061 -0.52901 -0.48424 -0.47406 Alpha occ. eigenvalues -- -0.46173 -0.44706 -0.43478 -0.42442 -0.40047 Alpha occ. eigenvalues -- -0.38864 -0.37232 -0.36597 -0.35680 -0.35413 Alpha occ. eigenvalues -- -0.33738 -0.28140 -0.27666 -0.26651 -0.25558 Alpha virt. eigenvalues -- -0.04971 -0.02435 -0.00309 0.00290 0.00937 Alpha virt. eigenvalues -- 0.01338 0.02659 0.02951 0.03411 0.04428 Alpha virt. eigenvalues -- 0.05100 0.05594 0.06020 0.06267 0.07449 Alpha virt. eigenvalues -- 0.07889 0.08502 0.08996 0.09171 0.09498 Alpha virt. eigenvalues -- 0.09822 0.11039 0.11399 0.12195 0.12826 Alpha virt. eigenvalues -- 0.13718 0.13908 0.14456 0.15091 0.15498 Alpha virt. eigenvalues -- 0.15868 0.16689 0.17499 0.17770 0.18175 Alpha virt. eigenvalues -- 0.19140 0.19204 0.19790 0.19899 0.20178 Alpha virt. eigenvalues -- 0.21218 0.21336 0.21988 0.22246 0.22886 Alpha virt. eigenvalues -- 0.23035 0.23631 0.23995 0.24310 0.24811 Alpha virt. eigenvalues -- 0.25379 0.25872 0.26719 0.27154 0.28089 Alpha virt. eigenvalues -- 0.29613 0.30668 0.31118 0.32294 0.32583 Alpha virt. eigenvalues -- 0.32699 0.35057 0.36501 0.38530 0.39436 Alpha virt. eigenvalues -- 0.40198 0.40743 0.42100 0.43697 0.44100 Alpha virt. eigenvalues -- 0.46260 0.47268 0.48810 0.49647 0.50377 Alpha virt. eigenvalues -- 0.50818 0.51557 0.52161 0.52951 0.53396 Alpha virt. eigenvalues -- 0.53941 0.54954 0.56101 0.56810 0.58231 Alpha virt. eigenvalues -- 0.58592 0.60036 0.60994 0.62120 0.62418 Alpha virt. eigenvalues -- 0.62932 0.63217 0.63824 0.63903 0.64419 Alpha virt. eigenvalues -- 0.65243 0.66846 0.67871 0.68361 0.68740 Alpha virt. eigenvalues -- 0.70056 0.70412 0.71158 0.73259 0.73449 Alpha virt. eigenvalues -- 0.75921 0.76403 0.76927 0.77623 0.78186 Alpha virt. eigenvalues -- 0.79875 0.80375 0.80622 0.82106 0.82348 Alpha virt. eigenvalues -- 0.83174 0.84219 0.85456 0.87030 0.88945 Alpha virt. eigenvalues -- 0.90425 0.91917 0.95976 0.96862 0.97744 Alpha virt. eigenvalues -- 0.99825 1.02332 1.03781 1.05565 1.06932 Alpha virt. eigenvalues -- 1.09437 1.10490 1.12099 1.14512 1.17672 Alpha virt. eigenvalues -- 1.18516 1.20743 1.20868 1.23115 1.24686 Alpha virt. eigenvalues -- 1.26218 1.27719 1.28062 1.30636 1.32254 Alpha virt. eigenvalues -- 1.32478 1.33703 1.34553 1.36587 1.37723 Alpha virt. eigenvalues -- 1.39920 1.40745 1.42553 1.45555 1.46222 Alpha virt. eigenvalues -- 1.47270 1.50398 1.52535 1.55275 1.57385 Alpha virt. eigenvalues -- 1.60921 1.61622 1.64095 1.67953 1.69344 Alpha virt. eigenvalues -- 1.73025 1.74924 1.76172 1.77612 1.81044 Alpha virt. eigenvalues -- 1.85802 1.87190 1.91565 1.91808 1.93344 Alpha virt. eigenvalues -- 1.94875 1.97876 1.98884 1.99795 2.01682 Alpha virt. eigenvalues -- 2.03791 2.06791 2.10520 2.13138 2.14740 Alpha virt. eigenvalues -- 2.17510 2.18534 2.21267 2.22051 2.26267 Alpha virt. eigenvalues -- 2.28348 2.32471 2.33386 2.33849 2.35984 Alpha virt. eigenvalues -- 2.36763 2.39830 2.40663 2.47728 2.49147 Alpha virt. eigenvalues -- 2.52833 2.59408 2.65276 2.65876 2.66265 Alpha virt. eigenvalues -- 2.66707 2.69256 2.72631 2.74255 2.75334 Alpha virt. eigenvalues -- 2.76532 2.77482 2.79363 2.83307 2.83922 Alpha virt. eigenvalues -- 2.85501 2.87907 2.89551 2.90048 2.92363 Alpha virt. eigenvalues -- 2.97278 3.00527 3.05287 3.07419 3.10939 Alpha virt. eigenvalues -- 3.11097 3.13506 3.16239 3.17169 3.19854 Alpha virt. eigenvalues -- 3.23457 3.25664 3.26284 3.28034 3.29569 Alpha virt. eigenvalues -- 3.29784 3.29962 3.31115 3.33565 3.37447 Alpha virt. eigenvalues -- 3.38893 3.39123 3.42065 3.43083 3.44602 Alpha virt. eigenvalues -- 3.46632 3.47258 3.48817 3.50266 3.52927 Alpha virt. eigenvalues -- 3.54627 3.55851 3.56736 3.58176 3.59194 Alpha virt. eigenvalues -- 3.60455 3.60979 3.64522 3.65667 3.66613 Alpha virt. eigenvalues -- 3.67746 3.72467 3.74736 3.75476 3.77342 Alpha virt. eigenvalues -- 3.77776 3.84130 3.84647 3.87823 3.88146 Alpha virt. eigenvalues -- 3.92781 3.94557 3.96617 3.97046 4.00772 Alpha virt. eigenvalues -- 4.09214 4.12376 4.22129 4.23093 4.25452 Alpha virt. eigenvalues -- 4.26000 4.39225 4.52461 4.55110 4.58497 Alpha virt. eigenvalues -- 4.66434 4.82307 4.89754 5.29406 6.26273 Alpha virt. eigenvalues -- 6.28072 6.34979 6.37940 6.41807 6.94063 Alpha virt. eigenvalues -- 7.63640 7.68306 7.80079 23.64907 23.87398 Alpha virt. eigenvalues -- 23.92424 23.99896 24.01471 24.03936 24.09391 Alpha virt. eigenvalues -- 24.11258 24.14701 48.14333 289.84397 289.88850 Alpha virt. eigenvalues -- 290.033241020.98500 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.382954 -3.494105 0.483525 -0.282293 -0.000368 -0.011434 2 C -3.494105 8.613626 -0.437052 0.239794 0.028257 -0.008372 3 C 0.483525 -0.437052 5.481195 -0.002329 -0.049479 -0.040107 4 C -0.282293 0.239794 -0.002329 5.449536 0.395295 0.433876 5 H -0.000368 0.028257 -0.049479 0.395295 0.568551 -0.027263 6 H -0.011434 -0.008372 -0.040107 0.433876 -0.027263 0.531739 7 H 0.002721 -0.024252 -0.034233 0.418999 -0.028780 -0.030861 8 C -1.738199 1.329617 -0.209852 0.066667 -0.002555 -0.002119 9 C 0.615800 -0.447583 0.009797 -0.012239 0.000258 0.000067 10 C -0.652026 0.079205 0.006335 0.001302 -0.000020 0.000004 11 C 0.494353 -0.550054 0.053663 -0.010841 0.000138 0.000386 12 C -0.303654 0.002214 0.207408 -0.064744 0.005637 0.005396 13 H -0.077401 0.038321 -0.007191 0.002074 0.000028 -0.000012 14 H 0.034864 -0.000161 -0.000136 -0.000077 0.000000 0.000000 15 H -0.007390 0.001182 -0.000060 -0.000004 -0.000000 -0.000000 16 H 0.021171 0.003616 0.000092 -0.000027 0.000000 -0.000000 17 H -0.118778 0.010995 -0.001786 0.000242 0.000001 0.000005 18 H -0.003909 -0.046884 0.426051 -0.043795 -0.005212 0.007303 19 H -0.029195 -0.028807 0.410815 -0.021182 -0.004506 -0.005651 20 Br -0.123734 0.273624 -0.077654 -0.049670 -0.000248 0.003353 21 H -0.247952 0.529896 -0.058338 -0.002991 -0.000326 0.000098 7 8 9 10 11 12 1 C 0.002721 -1.738199 0.615800 -0.652026 0.494353 -0.303654 2 C -0.024252 1.329617 -0.447583 0.079205 -0.550054 0.002214 3 C -0.034233 -0.209852 0.009797 0.006335 0.053663 0.207408 4 C 0.418999 0.066667 -0.012239 0.001302 -0.010841 -0.064744 5 H -0.028780 -0.002555 0.000258 -0.000020 0.000138 0.005637 6 H -0.030861 -0.002119 0.000067 0.000004 0.000386 0.005396 7 H 0.574968 0.003725 -0.000440 0.000047 -0.000438 -0.004294 8 C 0.003725 8.969215 -0.339877 0.274073 -0.633098 -2.075874 9 C -0.000440 -0.339877 5.789860 0.245643 0.409308 -0.365598 10 C 0.000047 0.274073 0.245643 5.214153 0.282971 0.248452 11 C -0.000438 -0.633098 0.409308 0.282971 5.768106 0.096756 12 C -0.004294 -2.075874 -0.365598 0.248452 0.096756 8.462970 13 H 0.000002 0.025290 -0.009115 0.017906 -0.066333 0.409399 14 H 0.000000 -0.002025 0.023491 -0.071655 0.430983 -0.079796 15 H 0.000000 0.030481 -0.076836 0.436504 -0.081106 0.034119 16 H -0.000000 -0.043386 0.410862 -0.070009 0.024212 -0.010320 17 H 0.000005 0.465663 -0.041286 0.025322 -0.003277 -0.009309 18 H -0.006913 -0.033386 -0.001320 0.000012 0.000195 0.033667 19 H 0.007417 0.010988 0.000498 -0.000807 0.006606 -0.016712 20 Br 0.001845 -0.040567 -0.028142 0.012541 -0.005361 0.144006 21 H 0.004853 0.177225 0.026280 -0.000272 -0.004127 -0.109257 13 14 15 16 17 18 1 C -0.077401 0.034864 -0.007390 0.021171 -0.118778 -0.003909 2 C 0.038321 -0.000161 0.001182 0.003616 0.010995 -0.046884 3 C -0.007191 -0.000136 -0.000060 0.000092 -0.001786 0.426051 4 C 0.002074 -0.000077 -0.000004 -0.000027 0.000242 -0.043795 5 H 0.000028 0.000000 -0.000000 0.000000 0.000001 -0.005212 6 H -0.000012 0.000000 -0.000000 -0.000000 0.000005 0.007303 7 H 0.000002 0.000000 0.000000 -0.000000 0.000005 -0.006913 8 C 0.025290 -0.002025 0.030481 -0.043386 0.465663 -0.033386 9 C -0.009115 0.023491 -0.076836 0.410862 -0.041286 -0.001320 10 C 0.017906 -0.071655 0.436504 -0.070009 0.025322 0.000012 11 C -0.066333 0.430983 -0.081106 0.024212 -0.003277 0.000195 12 C 0.409399 -0.079796 0.034119 -0.010320 -0.009309 0.033667 13 H 0.578909 -0.006077 -0.000435 0.000103 -0.000410 -0.000008 14 H -0.006077 0.589272 -0.005537 -0.000416 0.000102 0.000013 15 H -0.000435 -0.005537 0.589238 -0.005673 -0.000427 -0.000001 16 H 0.000103 -0.000416 -0.005673 0.589092 -0.006158 0.000001 17 H -0.000410 0.000102 -0.000427 -0.006158 0.586574 0.000220 18 H -0.000008 0.000013 -0.000001 0.000001 0.000220 0.582677 19 H 0.002976 0.000023 -0.000000 -0.000000 0.000040 -0.037429 20 Br 0.001657 0.000299 -0.000186 0.000124 0.001205 0.009447 21 H -0.000025 0.000026 -0.000004 -0.000098 0.008444 -0.005099 19 20 21 1 C -0.029195 -0.123734 -0.247952 2 C -0.028807 0.273624 0.529896 3 C 0.410815 -0.077654 -0.058338 4 C -0.021182 -0.049670 -0.002991 5 H -0.004506 -0.000248 -0.000326 6 H -0.005651 0.003353 0.000098 7 H 0.007417 0.001845 0.004853 8 C 0.010988 -0.040567 0.177225 9 C 0.000498 -0.028142 0.026280 10 C -0.000807 0.012541 -0.000272 11 C 0.006606 -0.005361 -0.004127 12 C -0.016712 0.144006 -0.109257 13 H 0.002976 0.001657 -0.000025 14 H 0.000023 0.000299 0.000026 15 H -0.000000 -0.000186 -0.000004 16 H -0.000000 0.000124 -0.000098 17 H 0.000040 0.001205 0.008444 18 H -0.037429 0.009447 -0.005099 19 H 0.586118 0.002165 0.007894 20 Br 0.002165 35.024996 -0.033844 21 H 0.007894 -0.033844 0.586508 Mulliken charges: 1 1 C 1.055051 2 C -0.113077 3 C -0.160663 4 C -0.517595 5 H 0.120594 6 H 0.143591 7 H 0.115629 8 C -0.232007 9 C -0.209426 10 C -0.049680 11 C -0.213040 12 C -0.610466 13 H 0.090343 14 H 0.086806 15 H 0.086135 16 H 0.086816 17 H 0.082613 18 H 0.124371 19 H 0.108750 20 Br -0.115855 21 H 0.121110 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.055051 2 C 0.008033 3 C 0.072457 4 C -0.137780 8 C -0.149394 9 C -0.122610 10 C 0.036455 11 C -0.126234 12 C -0.520123 20 Br -0.115855 Electronic spatial extent (au): = 2366.4858 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3666 Y= 1.9903 Z= 0.2625 Tot= 2.4285 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.9269 YY= -76.7121 ZZ= -69.0421 XY= -3.6623 XZ= -0.0039 YZ= 0.0614 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3001 YY= -4.4850 ZZ= 3.1849 XY= -3.6623 XZ= -0.0039 YZ= 0.0614 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.9475 YYY= -34.9406 ZZZ= -0.4371 XYY= -29.9802 XXY= -14.9533 XXZ= -2.1629 XZZ= -9.3031 YZZ= -10.2238 YYZ= -2.0974 XYZ= -1.0184 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1994.9284 YYYY= -586.2977 ZZZZ= -348.8096 XXXY= 36.1670 XXXZ= 6.4215 YYYX= 58.8543 YYYZ= 2.3123 ZZZX= 0.0117 ZZZY= 1.2805 XXYY= -475.3271 XXZZ= -390.8746 YYZZ= -169.2852 XXYZ= -0.7003 YYXZ= 5.9819 ZZXY= 14.3469 N-N= 7.427020086722D+02 E-N=-8.449446423960D+03 KE= 2.919413274923D+03 B after Tr= -0.004462 0.009664 0.000191 Rot= 0.999996 0.001700 0.000517 0.002142 Ang= 0.32 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=1.49934589 B2=1.52420166 B3=1.52719694 B4=1.09191495 B5=1.09053205 B6=1.09345203 B7=1.39587976 B8=1.39115519 B9=1.38957176 B10=1.39289564 B11=1.39806973 B12=1.08313921 B13=1.08356935 B14=1.08342428 B15=1.08350666 B16=1.08454644 B17=1.09690935 B18=1.09237734 B19=2.03640358 B20=1.08764956 A1=115.57916391 A2=114.78257311 A3=110.37477542 A4=111.41431591 A5=111.17618416 A6=119.39282738 A7=120.86506769 A8=120.00184178 A9=119.6206198 A10=118.62957929 A11=119.8811099 A12=119.71382014 A13=120.22286238 A14=120.19833175 A15=119.67641239 A16=109.42431513 A17=110.23875465 A18=109.05015658 A19=109.8449236 D1=-171.30575622 D2=176.16517232 D3=-63.73707674 D4=56.72031347 D5=128.75989425 D6=-178.0831583 D7=-0.24990903 D8=-0.06353514 D9=0.44579606 D10=178.55108716 D11=179.79520658 D12=-179.82836863 D13=179.77722216 D14=179.67334133 D15=57.29448749 D16=-59.23148431 D17=-107.09189807 D18=3.19576726 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\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 1\\0,1\C,-0.0003302483,-0.010132499,-0.0009179488\C,-0. 0007187174,-0.0247841795,1.4983563024\C,1.3739223456,-0.0338040974,2.1 567416747\C,1.3587831961,-0.2581416089,3.6672958728\H,2.3785579701,-0. 3189622841,4.0528325192\H,0.8487659595,0.5546689568,4.1854479308\H,0.8 506094423,-1.1919957881,3.9228602395\C,-0.7633441155,-0.950317428,-0.6 954267252\C,-0.7545197188,-0.9898798947,-2.0859912534\C,0.0167309628,- 0.0824843016,-2.8020326621\C,0.7769787373,0.8642366901,-2.1194632854\C ,0.7684576815,0.9004853339,-0.7319030788\H,1.3497502919,1.6537198052,- 0.2142861502\H,1.3754787003,1.5790131104,-2.6717449114\H,0.0241067665, -0.1082874553,-3.885124512\H,-1.3522617139,-1.7279429608,-2.6074834328 \H,-1.3713468788,-1.6576106253,-0.1419739644\H,1.9334593927,-0.8439510 738,1.6732230108\H,1.9049976911,0.8902573422,1.9172470072\Br,-1.078394 3212,1.5636816876,2.1783055802\H,-0.5974039502,-0.8594536034,1.8592929 297\\Version=ES64L-G16RevC.01\State=1-A\HF=-2923.8370048\RMSD=7.225e-0 9\RMSF=6.281e-06\Dipole=0.5742399,-0.6547859,-0.3929267\Quadrupole=-1. 3965938,-0.3023116,1.6989054,3.1615104,1.465386,-1.2803644\PG=C01 [X(C 9H11Br1)]\\@ The archive entry for this job was punched. We find comfort among those who agree with us -- growth among those who don't. -- Frank A. Clark Job cpu time: 0 days 1 hours 13 minutes 38.9 seconds. Elapsed time: 0 days 0 hours 4 minutes 40.0 seconds. File lengths (MBytes): RWF= 83 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 10 20:54:57 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-1704971/272942/Gau-346499.chk" ------------------------------------------- C9H11Br 1-bromo-1-phenylpropane conformer 1 ------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0003302483,-0.010132499,-0.0009179488 C,0,-0.0007187174,-0.0247841795,1.4983563024 C,0,1.3739223456,-0.0338040974,2.1567416747 C,0,1.3587831961,-0.2581416089,3.6672958728 H,0,2.3785579701,-0.3189622841,4.0528325192 H,0,0.8487659595,0.5546689568,4.1854479308 H,0,0.8506094423,-1.1919957881,3.9228602395 C,0,-0.7633441155,-0.950317428,-0.6954267252 C,0,-0.7545197188,-0.9898798947,-2.0859912534 C,0,0.0167309628,-0.0824843016,-2.8020326621 C,0,0.7769787373,0.8642366901,-2.1194632854 C,0,0.7684576815,0.9004853339,-0.7319030788 H,0,1.3497502919,1.6537198052,-0.2142861502 H,0,1.3754787003,1.5790131104,-2.6717449114 H,0,0.0241067665,-0.1082874553,-3.885124512 H,0,-1.3522617139,-1.7279429608,-2.6074834328 H,0,-1.3713468788,-1.6576106253,-0.1419739644 H,0,1.9334593927,-0.8439510738,1.6732230108 H,0,1.9049976911,0.8902573422,1.9172470072 Br,0,-1.0783943212,1.5636816876,2.1783055802 H,0,-0.5974039502,-0.8594536034,1.8592929297 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4993 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.3959 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.3981 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5242 calculate D2E/DX2 analytically ! ! R5 R(2,20) 2.0364 calculate D2E/DX2 analytically ! ! R6 R(2,21) 1.0876 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5272 calculate D2E/DX2 analytically ! ! R8 R(3,18) 1.0969 calculate D2E/DX2 analytically ! ! R9 R(3,19) 1.0924 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.0919 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0905 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0935 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) 1.3896 calculate D2E/DX2 analytically ! ! R16 R(9,16) 1.0835 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.3929 calculate D2E/DX2 analytically ! ! R18 R(10,15) 1.0834 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.3881 calculate D2E/DX2 analytically ! ! R20 R(11,14) 1.0836 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.0831 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 119.3928 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 121.9606 calculate D2E/DX2 analytically ! ! A3 A(8,1,12) 118.6296 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 115.5792 calculate D2E/DX2 analytically ! ! A5 A(1,2,20) 109.0502 calculate D2E/DX2 analytically ! ! A6 A(1,2,21) 109.8449 calculate D2E/DX2 analytically ! ! A7 A(3,2,20) 109.7347 calculate D2E/DX2 analytically ! ! A8 A(3,2,21) 110.2969 calculate D2E/DX2 analytically ! ! A9 A(20,2,21) 101.3895 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 114.7826 calculate D2E/DX2 analytically ! ! A11 A(2,3,18) 105.9033 calculate D2E/DX2 analytically ! ! A12 A(2,3,19) 109.8009 calculate D2E/DX2 analytically ! ! A13 A(4,3,18) 109.4243 calculate D2E/DX2 analytically ! ! A14 A(4,3,19) 110.2388 calculate D2E/DX2 analytically ! ! A15 A(18,3,19) 106.2683 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 110.3748 calculate D2E/DX2 analytically ! ! A17 A(3,4,6) 111.4143 calculate D2E/DX2 analytically ! ! A18 A(3,4,7) 111.1762 calculate D2E/DX2 analytically ! ! A19 A(5,4,6) 108.0913 calculate D2E/DX2 analytically ! ! A20 A(5,4,7) 107.6946 calculate D2E/DX2 analytically ! ! A21 A(6,4,7) 107.9476 calculate D2E/DX2 analytically ! ! A22 A(1,8,9) 120.8651 calculate D2E/DX2 analytically ! ! A23 A(1,8,17) 119.4585 calculate D2E/DX2 analytically ! ! A24 A(9,8,17) 119.6764 calculate D2E/DX2 analytically ! ! A25 A(8,9,10) 120.0018 calculate D2E/DX2 analytically ! ! A26 A(8,9,16) 119.7996 calculate D2E/DX2 analytically ! ! A27 A(10,9,16) 120.1983 calculate D2E/DX2 analytically ! ! A28 A(9,10,11) 119.6206 calculate D2E/DX2 analytically ! ! A29 A(9,10,15) 120.2229 calculate D2E/DX2 analytically ! ! A30 A(11,10,15) 120.1561 calculate D2E/DX2 analytically ! ! A31 A(10,11,12) 120.2822 calculate D2E/DX2 analytically ! ! A32 A(10,11,14) 120.0036 calculate D2E/DX2 analytically ! ! A33 A(12,11,14) 119.7138 calculate D2E/DX2 analytically ! ! A34 A(1,12,11) 120.5993 calculate D2E/DX2 analytically ! ! A35 A(1,12,13) 119.8811 calculate D2E/DX2 analytically ! ! A36 A(11,12,13) 119.5103 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) 128.7599 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,20) -107.0919 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,21) 3.1958 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,3) -49.7182 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,20) 74.43 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,21) -175.2823 calculate D2E/DX2 analytically ! ! D7 D(2,1,8,9) -178.0832 calculate D2E/DX2 analytically ! ! D8 D(2,1,8,17) 1.9934 calculate D2E/DX2 analytically ! ! D9 D(12,1,8,9) 0.4458 calculate D2E/DX2 analytically ! ! D10 D(12,1,8,17) -179.4776 calculate D2E/DX2 analytically ! ! D11 D(2,1,12,11) 178.1539 calculate D2E/DX2 analytically ! ! D12 D(2,1,12,13) -2.9596 calculate D2E/DX2 analytically ! ! D13 D(8,1,12,11) -0.3354 calculate D2E/DX2 analytically ! ! D14 D(8,1,12,13) 178.5511 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -171.3058 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,18) -50.4806 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,19) 63.8606 calculate D2E/DX2 analytically ! ! D18 D(20,2,3,4) 64.9037 calculate D2E/DX2 analytically ! ! D19 D(20,2,3,18) -174.2712 calculate D2E/DX2 analytically ! ! D20 D(20,2,3,19) -59.9299 calculate D2E/DX2 analytically ! ! D21 D(21,2,3,4) -45.9736 calculate D2E/DX2 analytically ! ! D22 D(21,2,3,18) 74.8516 calculate D2E/DX2 analytically ! ! D23 D(21,2,3,19) -170.8072 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,5) 176.1652 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,6) -63.7371 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,7) 56.7203 calculate D2E/DX2 analytically ! ! D27 D(18,3,4,5) 57.2945 calculate D2E/DX2 analytically ! ! D28 D(18,3,4,6) 177.3922 calculate D2E/DX2 analytically ! ! D29 D(18,3,4,7) -62.1504 calculate D2E/DX2 analytically ! ! D30 D(19,3,4,5) -59.2315 calculate D2E/DX2 analytically ! ! D31 D(19,3,4,6) 60.8663 calculate D2E/DX2 analytically ! ! D32 D(19,3,4,7) -178.6763 calculate D2E/DX2 analytically ! ! D33 D(1,8,9,10) -0.2499 calculate D2E/DX2 analytically ! ! D34 D(1,8,9,16) 179.9087 calculate D2E/DX2 analytically ! ! D35 D(17,8,9,10) 179.6733 calculate D2E/DX2 analytically ! ! D36 D(17,8,9,16) -0.1681 calculate D2E/DX2 analytically ! ! D37 D(8,9,10,11) -0.0635 calculate D2E/DX2 analytically ! ! D38 D(8,9,10,15) -179.8284 calculate D2E/DX2 analytically ! ! D39 D(16,9,10,11) 179.7772 calculate D2E/DX2 analytically ! ! D40 D(16,9,10,15) 0.0124 calculate D2E/DX2 analytically ! ! D41 D(9,10,11,12) 0.1724 calculate D2E/DX2 analytically ! ! D42 D(9,10,11,14) -179.592 calculate D2E/DX2 analytically ! ! D43 D(15,10,11,12) 179.9374 calculate D2E/DX2 analytically ! ! D44 D(15,10,11,14) 0.173 calculate D2E/DX2 analytically ! ! D45 D(10,11,12,1) 0.0301 calculate D2E/DX2 analytically ! ! D46 D(10,11,12,13) -178.8605 calculate D2E/DX2 analytically ! ! D47 D(14,11,12,1) 179.7952 calculate D2E/DX2 analytically ! ! D48 D(14,11,12,13) 0.9046 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 -0.000330 -0.010132 -0.000918 2 6 0 -0.000719 -0.024784 1.498356 3 6 0 1.373922 -0.033804 2.156742 4 6 0 1.358783 -0.258142 3.667296 5 1 0 2.378558 -0.318962 4.052833 6 1 0 0.848766 0.554669 4.185448 7 1 0 0.850609 -1.191996 3.922860 8 6 0 -0.763344 -0.950317 -0.695427 9 6 0 -0.754520 -0.989880 -2.085991 10 6 0 0.016731 -0.082484 -2.802033 11 6 0 0.776979 0.864237 -2.119463 12 6 0 0.768458 0.900485 -0.731903 13 1 0 1.349750 1.653720 -0.214286 14 1 0 1.375479 1.579013 -2.671745 15 1 0 0.024107 -0.108287 -3.885125 16 1 0 -1.352262 -1.727943 -2.607483 17 1 0 -1.371347 -1.657611 -0.141974 18 1 0 1.933459 -0.843951 1.673223 19 1 0 1.904998 0.890257 1.917247 20 35 0 -1.078394 1.563682 2.178306 21 1 0 -0.597404 -0.859454 1.859293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499346 0.000000 3 C 2.558247 1.524202 0.000000 4 C 3.919756 2.570409 1.527197 0.000000 5 H 4.710348 3.503262 2.164664 1.091915 0.000000 6 H 4.308785 2.877126 2.176635 1.090532 1.766658 7 H 4.185324 2.822297 2.175877 1.093452 1.764570 8 C 1.395880 2.500179 3.680050 4.900600 5.728536 9 C 2.424095 3.787766 4.842017 6.172666 6.924700 10 C 2.802101 4.300811 5.141379 6.609400 7.254194 11 C 2.420117 3.805757 4.410073 5.923243 6.485542 12 C 1.398070 2.534130 3.095764 4.587358 5.193570 13 H 2.153288 2.752142 2.910343 4.326890 4.812299 14 H 3.398757 4.675022 5.090723 6.599913 7.058925 15 H 3.885523 5.384186 6.191260 7.670911 8.282450 16 H 3.401878 4.646002 5.744565 6.991633 7.762992 17 H 2.147968 2.689875 3.931583 4.891080 5.783612 18 H 2.690268 2.107761 1.096909 2.156328 2.477149 19 H 2.849620 2.155116 1.092377 2.163294 2.499439 20 Br 2.896227 2.036404 2.926821 3.387620 4.359899 21 H 2.130312 1.087650 2.157846 2.730773 3.736321 6 7 8 9 10 6 H 0.000000 7 H 1.766294 0.000000 8 C 5.356008 4.898145 0.000000 9 C 6.654856 6.222828 1.391155 0.000000 10 C 7.065630 6.866626 2.408203 1.389572 0.000000 11 C 6.312915 6.383039 2.773640 2.405069 1.392896 12 C 4.930150 5.104121 2.402752 2.779657 2.411796 13 H 4.562517 5.046109 3.387872 3.862622 3.389362 14 H 6.953258 7.172363 3.857189 3.388099 2.150289 15 H 8.139638 7.926043 3.391646 2.149499 1.083424 16 H 7.496583 6.912689 2.146506 1.083507 2.149308 17 H 5.343188 4.655831 1.084546 2.146053 3.388760 18 H 3.073105 2.520827 3.590900 4.623659 4.927636 19 H 2.524476 3.077336 4.163391 5.160801 5.175266 20 Br 2.959844 3.789233 3.831160 4.980944 5.358445 21 H 3.082555 2.542762 2.561715 3.950565 4.765375 11 12 13 14 15 11 C 0.000000 12 C 1.388060 0.000000 13 H 2.140339 1.083139 0.000000 14 H 1.083569 2.142863 2.458729 0.000000 15 H 2.151785 3.393300 4.282179 2.479008 0.000000 16 H 3.389871 3.863145 4.946100 4.287267 2.479928 17 H 3.858171 3.386833 4.286550 4.941713 4.284725 18 H 4.317386 3.191382 3.184614 5.006081 5.923011 19 H 4.191436 2.882677 2.331225 4.670506 6.180806 20 Br 4.733123 3.509987 3.410057 5.435505 6.385622 21 H 4.548685 3.417201 3.795679 5.510779 5.826565 16 17 18 19 20 16 H 0.000000 17 H 2.466586 0.000000 18 H 5.468259 3.857295 0.000000 19 H 6.159375 4.633191 1.751524 0.000000 20 Br 5.814944 3.980734 3.888839 3.069573 0.000000 21 H 4.612610 2.289347 2.537741 3.053991 2.490925 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 0.869449 0.288410 0.189999 2 6 0 -0.592189 0.519867 0.431000 3 6 0 -1.197342 1.716253 -0.294010 4 6 0 -2.625977 2.060917 0.121369 5 1 0 -2.962930 2.964958 -0.389952 6 1 0 -3.317755 1.254696 -0.125029 7 1 0 -2.691230 2.243803 1.197442 8 6 0 1.727018 0.130963 1.280075 9 6 0 3.094154 -0.045737 1.092921 10 6 0 3.621798 -0.072413 -0.192299 11 6 0 2.774436 0.077215 -1.287629 12 6 0 1.410944 0.255657 -1.098531 13 1 0 0.761008 0.352166 -1.959611 14 1 0 3.178345 0.050769 -2.292756 15 1 0 4.685594 -0.212589 -0.342289 16 1 0 3.744231 -0.164821 1.951528 17 1 0 1.320129 0.145628 2.285295 18 1 0 -0.538662 2.565440 -0.074394 19 1 0 -1.145112 1.559726 -1.373853 20 35 0 -1.621247 -1.169609 -0.052375 21 1 0 -0.783721 0.589751 1.499369 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5938566 0.5484975 0.4839246 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 742.7020086722 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= 2.12D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272942/Gau-346499.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) = -2923.83700481 A.U. after 1 cycles NFock= 1 Conv=0.88D-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 0.17096446D+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= 1.76D+02 7.11D+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= 3.27D+01 1.15D+00. 63 vectors produced by pass 2 Test12= 2.36D-14 1.52D-09 XBig12= 4.33D-01 7.03D-02. 63 vectors produced by pass 3 Test12= 2.36D-14 1.52D-09 XBig12= 2.00D-03 5.10D-03. 63 vectors produced by pass 4 Test12= 2.36D-14 1.52D-09 XBig12= 5.45D-06 2.20D-04. 54 vectors produced by pass 5 Test12= 2.36D-14 1.52D-09 XBig12= 7.19D-09 6.69D-06. 18 vectors produced by pass 6 Test12= 2.36D-14 1.52D-09 XBig12= 8.99D-12 2.51D-07. 3 vectors produced by pass 7 Test12= 2.36D-14 1.52D-09 XBig12= 1.14D-14 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 390 with 66 vectors. Isotropic polarizability for W= 0.000000 130.21 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 -- -482.79726 -62.45165 -56.27135 -56.26763 -56.26757 Alpha occ. eigenvalues -- -10.23992 -10.19560 -10.18643 -10.18504 -10.18386 Alpha occ. eigenvalues -- -10.18363 -10.18324 -10.18292 -10.16572 -8.66993 Alpha occ. eigenvalues -- -6.50053 -6.48866 -6.48850 -2.61083 -2.60754 Alpha occ. eigenvalues -- -2.60742 -2.59798 -2.59797 -0.87867 -0.83125 Alpha occ. eigenvalues -- -0.76505 -0.75986 -0.75135 -0.68159 -0.62865 Alpha occ. eigenvalues -- -0.61385 -0.58061 -0.52901 -0.48424 -0.47406 Alpha occ. eigenvalues -- -0.46173 -0.44706 -0.43478 -0.42442 -0.40047 Alpha occ. eigenvalues -- -0.38864 -0.37232 -0.36597 -0.35680 -0.35413 Alpha occ. eigenvalues -- -0.33738 -0.28140 -0.27666 -0.26651 -0.25558 Alpha virt. eigenvalues -- -0.04971 -0.02435 -0.00309 0.00290 0.00937 Alpha virt. eigenvalues -- 0.01338 0.02659 0.02951 0.03411 0.04428 Alpha virt. eigenvalues -- 0.05100 0.05594 0.06020 0.06267 0.07449 Alpha virt. eigenvalues -- 0.07889 0.08502 0.08996 0.09171 0.09498 Alpha virt. eigenvalues -- 0.09822 0.11039 0.11399 0.12195 0.12826 Alpha virt. eigenvalues -- 0.13718 0.13908 0.14456 0.15091 0.15498 Alpha virt. eigenvalues -- 0.15868 0.16689 0.17499 0.17770 0.18175 Alpha virt. eigenvalues -- 0.19140 0.19204 0.19790 0.19899 0.20178 Alpha virt. eigenvalues -- 0.21218 0.21336 0.21988 0.22246 0.22886 Alpha virt. eigenvalues -- 0.23035 0.23631 0.23995 0.24310 0.24811 Alpha virt. eigenvalues -- 0.25379 0.25872 0.26719 0.27154 0.28089 Alpha virt. eigenvalues -- 0.29613 0.30668 0.31118 0.32294 0.32583 Alpha virt. eigenvalues -- 0.32699 0.35057 0.36501 0.38530 0.39436 Alpha virt. eigenvalues -- 0.40198 0.40743 0.42100 0.43697 0.44100 Alpha virt. eigenvalues -- 0.46260 0.47268 0.48810 0.49647 0.50377 Alpha virt. eigenvalues -- 0.50818 0.51557 0.52161 0.52951 0.53396 Alpha virt. eigenvalues -- 0.53941 0.54954 0.56101 0.56810 0.58231 Alpha virt. eigenvalues -- 0.58592 0.60036 0.60994 0.62120 0.62418 Alpha virt. eigenvalues -- 0.62932 0.63217 0.63824 0.63903 0.64419 Alpha virt. eigenvalues -- 0.65243 0.66846 0.67871 0.68361 0.68740 Alpha virt. eigenvalues -- 0.70056 0.70412 0.71158 0.73259 0.73449 Alpha virt. eigenvalues -- 0.75921 0.76403 0.76927 0.77623 0.78186 Alpha virt. eigenvalues -- 0.79875 0.80375 0.80622 0.82106 0.82348 Alpha virt. eigenvalues -- 0.83174 0.84219 0.85456 0.87030 0.88945 Alpha virt. eigenvalues -- 0.90425 0.91917 0.95976 0.96862 0.97744 Alpha virt. eigenvalues -- 0.99825 1.02332 1.03781 1.05565 1.06932 Alpha virt. eigenvalues -- 1.09437 1.10490 1.12099 1.14512 1.17672 Alpha virt. eigenvalues -- 1.18516 1.20743 1.20868 1.23115 1.24686 Alpha virt. eigenvalues -- 1.26218 1.27719 1.28062 1.30636 1.32254 Alpha virt. eigenvalues -- 1.32478 1.33703 1.34553 1.36587 1.37723 Alpha virt. eigenvalues -- 1.39920 1.40745 1.42553 1.45555 1.46222 Alpha virt. eigenvalues -- 1.47270 1.50398 1.52535 1.55275 1.57385 Alpha virt. eigenvalues -- 1.60921 1.61622 1.64095 1.67953 1.69344 Alpha virt. eigenvalues -- 1.73025 1.74924 1.76172 1.77612 1.81044 Alpha virt. eigenvalues -- 1.85802 1.87190 1.91565 1.91808 1.93344 Alpha virt. eigenvalues -- 1.94875 1.97876 1.98884 1.99795 2.01682 Alpha virt. eigenvalues -- 2.03791 2.06791 2.10520 2.13138 2.14740 Alpha virt. eigenvalues -- 2.17510 2.18534 2.21267 2.22051 2.26267 Alpha virt. eigenvalues -- 2.28348 2.32471 2.33386 2.33849 2.35984 Alpha virt. eigenvalues -- 2.36763 2.39830 2.40663 2.47728 2.49147 Alpha virt. eigenvalues -- 2.52833 2.59408 2.65276 2.65876 2.66265 Alpha virt. eigenvalues -- 2.66707 2.69256 2.72631 2.74255 2.75334 Alpha virt. eigenvalues -- 2.76532 2.77482 2.79363 2.83307 2.83922 Alpha virt. eigenvalues -- 2.85501 2.87907 2.89551 2.90048 2.92363 Alpha virt. eigenvalues -- 2.97278 3.00527 3.05287 3.07419 3.10939 Alpha virt. eigenvalues -- 3.11097 3.13506 3.16239 3.17169 3.19854 Alpha virt. eigenvalues -- 3.23457 3.25664 3.26284 3.28034 3.29569 Alpha virt. eigenvalues -- 3.29784 3.29962 3.31115 3.33565 3.37447 Alpha virt. eigenvalues -- 3.38893 3.39123 3.42065 3.43083 3.44602 Alpha virt. eigenvalues -- 3.46632 3.47258 3.48817 3.50266 3.52927 Alpha virt. eigenvalues -- 3.54627 3.55851 3.56736 3.58176 3.59194 Alpha virt. eigenvalues -- 3.60455 3.60979 3.64522 3.65667 3.66613 Alpha virt. eigenvalues -- 3.67746 3.72467 3.74736 3.75476 3.77342 Alpha virt. eigenvalues -- 3.77776 3.84130 3.84647 3.87823 3.88146 Alpha virt. eigenvalues -- 3.92781 3.94557 3.96617 3.97046 4.00772 Alpha virt. eigenvalues -- 4.09214 4.12376 4.22129 4.23093 4.25452 Alpha virt. eigenvalues -- 4.26000 4.39225 4.52461 4.55110 4.58497 Alpha virt. eigenvalues -- 4.66434 4.82307 4.89754 5.29406 6.26273 Alpha virt. eigenvalues -- 6.28072 6.34979 6.37940 6.41807 6.94063 Alpha virt. eigenvalues -- 7.63640 7.68306 7.80079 23.64907 23.87398 Alpha virt. eigenvalues -- 23.92424 23.99896 24.01471 24.03936 24.09391 Alpha virt. eigenvalues -- 24.11258 24.14701 48.14333 289.84397 289.88850 Alpha virt. eigenvalues -- 290.033241020.98500 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.382957 -3.494106 0.483525 -0.282293 -0.000368 -0.011434 2 C -3.494106 8.613629 -0.437053 0.239794 0.028257 -0.008372 3 C 0.483525 -0.437053 5.481196 -0.002329 -0.049479 -0.040107 4 C -0.282293 0.239794 -0.002329 5.449536 0.395295 0.433876 5 H -0.000368 0.028257 -0.049479 0.395295 0.568551 -0.027263 6 H -0.011434 -0.008372 -0.040107 0.433876 -0.027263 0.531739 7 H 0.002721 -0.024252 -0.034233 0.418999 -0.028780 -0.030861 8 C -1.738199 1.329618 -0.209852 0.066667 -0.002555 -0.002119 9 C 0.615800 -0.447583 0.009797 -0.012239 0.000258 0.000067 10 C -0.652026 0.079205 0.006335 0.001302 -0.000020 0.000004 11 C 0.494353 -0.550055 0.053663 -0.010841 0.000138 0.000386 12 C -0.303654 0.002213 0.207408 -0.064744 0.005637 0.005396 13 H -0.077401 0.038321 -0.007191 0.002074 0.000028 -0.000012 14 H 0.034864 -0.000161 -0.000136 -0.000077 0.000000 0.000000 15 H -0.007390 0.001182 -0.000060 -0.000004 -0.000000 -0.000000 16 H 0.021171 0.003616 0.000092 -0.000027 0.000000 -0.000000 17 H -0.118779 0.010995 -0.001786 0.000242 0.000001 0.000005 18 H -0.003909 -0.046884 0.426051 -0.043795 -0.005212 0.007303 19 H -0.029195 -0.028807 0.410815 -0.021182 -0.004506 -0.005651 20 Br -0.123734 0.273624 -0.077654 -0.049670 -0.000248 0.003353 21 H -0.247952 0.529896 -0.058338 -0.002991 -0.000326 0.000098 7 8 9 10 11 12 1 C 0.002721 -1.738199 0.615800 -0.652026 0.494353 -0.303654 2 C -0.024252 1.329618 -0.447583 0.079205 -0.550055 0.002213 3 C -0.034233 -0.209852 0.009797 0.006335 0.053663 0.207408 4 C 0.418999 0.066667 -0.012239 0.001302 -0.010841 -0.064744 5 H -0.028780 -0.002555 0.000258 -0.000020 0.000138 0.005637 6 H -0.030861 -0.002119 0.000067 0.000004 0.000386 0.005396 7 H 0.574968 0.003725 -0.000440 0.000047 -0.000438 -0.004294 8 C 0.003725 8.969216 -0.339878 0.274073 -0.633098 -2.075874 9 C -0.000440 -0.339878 5.789860 0.245643 0.409308 -0.365598 10 C 0.000047 0.274073 0.245643 5.214153 0.282971 0.248452 11 C -0.000438 -0.633098 0.409308 0.282971 5.768107 0.096756 12 C -0.004294 -2.075874 -0.365598 0.248452 0.096756 8.462971 13 H 0.000002 0.025290 -0.009115 0.017906 -0.066333 0.409399 14 H 0.000000 -0.002025 0.023491 -0.071655 0.430983 -0.079796 15 H 0.000000 0.030481 -0.076836 0.436504 -0.081106 0.034119 16 H -0.000000 -0.043386 0.410862 -0.070009 0.024212 -0.010320 17 H 0.000005 0.465663 -0.041286 0.025322 -0.003277 -0.009309 18 H -0.006913 -0.033386 -0.001320 0.000012 0.000195 0.033667 19 H 0.007417 0.010988 0.000498 -0.000807 0.006606 -0.016712 20 Br 0.001845 -0.040567 -0.028142 0.012541 -0.005361 0.144005 21 H 0.004853 0.177225 0.026280 -0.000272 -0.004127 -0.109257 13 14 15 16 17 18 1 C -0.077401 0.034864 -0.007390 0.021171 -0.118779 -0.003909 2 C 0.038321 -0.000161 0.001182 0.003616 0.010995 -0.046884 3 C -0.007191 -0.000136 -0.000060 0.000092 -0.001786 0.426051 4 C 0.002074 -0.000077 -0.000004 -0.000027 0.000242 -0.043795 5 H 0.000028 0.000000 -0.000000 0.000000 0.000001 -0.005212 6 H -0.000012 0.000000 -0.000000 -0.000000 0.000005 0.007303 7 H 0.000002 0.000000 0.000000 -0.000000 0.000005 -0.006913 8 C 0.025290 -0.002025 0.030481 -0.043386 0.465663 -0.033386 9 C -0.009115 0.023491 -0.076836 0.410862 -0.041286 -0.001320 10 C 0.017906 -0.071655 0.436504 -0.070009 0.025322 0.000012 11 C -0.066333 0.430983 -0.081106 0.024212 -0.003277 0.000195 12 C 0.409399 -0.079796 0.034119 -0.010320 -0.009309 0.033667 13 H 0.578908 -0.006077 -0.000435 0.000103 -0.000410 -0.000008 14 H -0.006077 0.589271 -0.005537 -0.000416 0.000102 0.000013 15 H -0.000435 -0.005537 0.589239 -0.005673 -0.000427 -0.000001 16 H 0.000103 -0.000416 -0.005673 0.589092 -0.006158 0.000001 17 H -0.000410 0.000102 -0.000427 -0.006158 0.586574 0.000220 18 H -0.000008 0.000013 -0.000001 0.000001 0.000220 0.582677 19 H 0.002976 0.000023 -0.000000 -0.000000 0.000040 -0.037429 20 Br 0.001657 0.000299 -0.000186 0.000124 0.001205 0.009447 21 H -0.000025 0.000026 -0.000004 -0.000098 0.008444 -0.005099 19 20 21 1 C -0.029195 -0.123734 -0.247952 2 C -0.028807 0.273624 0.529896 3 C 0.410815 -0.077654 -0.058338 4 C -0.021182 -0.049670 -0.002991 5 H -0.004506 -0.000248 -0.000326 6 H -0.005651 0.003353 0.000098 7 H 0.007417 0.001845 0.004853 8 C 0.010988 -0.040567 0.177225 9 C 0.000498 -0.028142 0.026280 10 C -0.000807 0.012541 -0.000272 11 C 0.006606 -0.005361 -0.004127 12 C -0.016712 0.144005 -0.109257 13 H 0.002976 0.001657 -0.000025 14 H 0.000023 0.000299 0.000026 15 H -0.000000 -0.000186 -0.000004 16 H -0.000000 0.000124 -0.000098 17 H 0.000040 0.001205 0.008444 18 H -0.037429 0.009447 -0.005099 19 H 0.586117 0.002165 0.007894 20 Br 0.002165 35.024995 -0.033844 21 H 0.007894 -0.033844 0.586508 Mulliken charges: 1 1 C 1.055050 2 C -0.113078 3 C -0.160664 4 C -0.517595 5 H 0.120594 6 H 0.143591 7 H 0.115629 8 C -0.232006 9 C -0.209425 10 C -0.049679 11 C -0.213040 12 C -0.610466 13 H 0.090343 14 H 0.086806 15 H 0.086135 16 H 0.086816 17 H 0.082613 18 H 0.124371 19 H 0.108750 20 Br -0.115854 21 H 0.121110 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.055050 2 C 0.008032 3 C 0.072457 4 C -0.137780 8 C -0.149394 9 C -0.122610 10 C 0.036456 11 C -0.126234 12 C -0.520123 20 Br -0.115854 APT charges: 1 1 C -0.061035 2 C 0.544657 3 C 0.001708 4 C 0.058856 5 H -0.025874 6 H 0.009764 7 H -0.019093 8 C -0.050825 9 C -0.022807 10 C -0.036448 11 C -0.020300 12 C -0.056472 13 H 0.045697 14 H 0.028298 15 H 0.032162 16 H 0.028424 17 H 0.032843 18 H -0.031233 19 H -0.004821 20 Br -0.408423 21 H -0.045078 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.061035 2 C 0.499579 3 C -0.034346 4 C 0.023653 8 C -0.017982 9 C 0.005617 10 C -0.004286 11 C 0.007998 12 C -0.010775 20 Br -0.408423 Electronic spatial extent (au): = 2366.4857 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3666 Y= 1.9903 Z= 0.2625 Tot= 2.4285 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.9269 YY= -76.7121 ZZ= -69.0421 XY= -3.6623 XZ= -0.0039 YZ= 0.0614 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3002 YY= -4.4851 ZZ= 3.1849 XY= -3.6623 XZ= -0.0039 YZ= 0.0614 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.9475 YYY= -34.9406 ZZZ= -0.4371 XYY= -29.9802 XXY= -14.9534 XXZ= -2.1629 XZZ= -9.3031 YZZ= -10.2238 YYZ= -2.0975 XYZ= -1.0184 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1994.9279 YYYY= -586.2976 ZZZZ= -348.8096 XXXY= 36.1669 XXXZ= 6.4216 YYYX= 58.8543 YYYZ= 2.3123 ZZZX= 0.0117 ZZZY= 1.2805 XXYY= -475.3270 XXZZ= -390.8746 YYZZ= -169.2852 XXYZ= -0.7003 YYXZ= 5.9819 ZZXY= 14.3469 N-N= 7.427020086722D+02 E-N=-8.449446419116D+03 KE= 2.919413271342D+03 Exact polarizability: 166.714 -1.470 105.876 -0.014 -0.490 118.054 Approx polarizability: 235.170 6.765 162.917 2.266 1.463 205.037 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 --- -5.9179 -2.4044 0.0102 0.0107 0.0123 4.2865 Low frequencies --- 32.6990 83.3988 100.6777 Diagonal vibrational polarizability: 9.2463435 10.5091368 4.0883534 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 -- 32.6956 83.3985 100.6774 Red. masses -- 3.9833 4.1921 2.3214 Frc consts -- 0.0025 0.0172 0.0139 IR Inten -- 0.1401 0.8447 0.2356 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.04 -0.02 0.11 0.04 -0.03 0.05 -0.03 2 6 0.01 -0.06 0.05 -0.02 0.09 0.05 -0.03 0.04 -0.06 3 6 0.04 0.01 0.13 -0.09 0.08 0.09 -0.09 -0.01 -0.09 4 6 0.04 0.01 0.11 -0.18 -0.13 -0.06 0.02 0.11 0.19 5 1 0.07 0.05 0.17 -0.20 -0.10 0.02 -0.09 0.00 0.07 6 1 0.03 0.04 0.03 -0.06 -0.17 -0.26 -0.06 0.07 0.55 7 1 0.02 -0.07 0.13 -0.35 -0.28 -0.04 0.31 0.36 0.16 8 6 0.05 0.18 0.03 -0.01 0.08 0.02 -0.06 0.06 -0.01 9 6 0.06 0.24 0.01 -0.03 -0.08 -0.02 -0.06 -0.00 0.03 10 6 0.01 0.05 -0.00 -0.08 -0.21 -0.03 -0.04 -0.07 0.04 11 6 -0.04 -0.18 0.00 -0.09 -0.15 -0.01 -0.00 -0.06 0.02 12 6 -0.04 -0.23 0.02 -0.07 0.02 0.02 -0.00 0.01 -0.02 13 1 -0.08 -0.42 0.03 -0.08 0.04 0.04 0.02 0.01 -0.04 14 1 -0.08 -0.33 -0.01 -0.13 -0.24 -0.02 0.02 -0.10 0.03 15 1 0.01 0.09 -0.02 -0.10 -0.36 -0.06 -0.04 -0.13 0.07 16 1 0.10 0.42 0.01 -0.02 -0.12 -0.03 -0.09 -0.00 0.05 17 1 0.09 0.33 0.05 0.02 0.15 0.03 -0.08 0.10 -0.02 18 1 0.05 -0.02 0.21 -0.21 0.14 0.24 0.00 -0.02 -0.34 19 1 0.07 0.09 0.12 0.06 0.18 0.08 -0.32 -0.15 -0.08 20 35 -0.02 0.00 -0.07 0.10 0.04 -0.02 0.05 -0.02 -0.01 21 1 0.00 -0.12 0.06 -0.03 0.05 0.06 -0.03 0.06 -0.06 4 5 6 A A A Frequencies -- 151.0507 193.2893 237.2954 Red. masses -- 3.9161 1.5405 5.6290 Frc consts -- 0.0526 0.0339 0.1868 IR Inten -- 0.3832 0.3859 2.7145 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 0.12 0.02 -0.01 0.07 0.08 0.19 0.05 2 6 -0.06 -0.01 0.10 0.01 -0.01 0.06 0.03 0.01 0.03 3 6 0.09 0.02 0.03 -0.01 -0.07 -0.03 0.01 0.01 0.05 4 6 0.10 0.24 -0.14 -0.02 -0.09 -0.02 0.01 0.07 -0.04 5 1 0.25 0.20 -0.31 -0.22 -0.38 -0.41 0.06 0.04 -0.13 6 1 0.03 0.28 -0.07 0.08 -0.31 0.44 -0.01 0.07 -0.01 7 1 0.02 0.43 -0.17 0.09 0.42 -0.10 -0.04 0.17 -0.06 8 6 -0.01 -0.03 0.07 0.06 -0.02 0.04 0.14 0.25 0.03 9 6 -0.02 -0.01 -0.04 0.05 -0.01 -0.01 0.11 0.02 -0.02 10 6 -0.10 0.04 -0.07 0.01 0.00 -0.03 0.06 -0.22 -0.04 11 6 -0.17 0.04 -0.02 -0.03 0.01 0.00 0.05 0.02 0.00 12 6 -0.15 0.01 0.08 -0.02 -0.00 0.05 0.09 0.26 0.05 13 1 -0.22 0.00 0.13 -0.05 -0.00 0.08 0.10 0.38 0.06 14 1 -0.24 0.07 -0.05 -0.07 0.02 -0.02 0.01 -0.04 -0.01 15 1 -0.11 0.07 -0.14 0.01 0.01 -0.07 0.01 -0.53 -0.07 16 1 0.04 -0.02 -0.09 0.09 -0.01 -0.04 0.12 -0.03 -0.03 17 1 0.05 -0.06 0.09 0.10 -0.02 0.06 0.19 0.34 0.05 18 1 0.17 -0.05 0.05 -0.04 -0.02 -0.15 0.02 0.00 0.08 19 1 0.17 -0.02 0.04 -0.05 -0.19 -0.01 0.06 0.03 0.05 20 35 0.06 -0.05 -0.01 -0.01 0.04 -0.02 -0.09 -0.10 -0.02 21 1 -0.13 -0.02 0.09 -0.01 0.00 0.05 -0.02 -0.08 0.03 7 8 9 A A A Frequencies -- 261.7399 327.1255 378.4362 Red. masses -- 1.7478 3.5035 3.6193 Frc consts -- 0.0705 0.2209 0.3054 IR Inten -- 0.3521 0.4304 8.5174 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.09 -0.03 0.01 -0.03 0.03 0.07 0.09 2 6 -0.00 0.01 -0.01 0.04 -0.03 -0.04 0.03 0.23 -0.09 3 6 0.02 0.11 0.13 0.22 0.01 -0.03 0.04 0.25 -0.13 4 6 -0.04 0.04 -0.02 0.23 -0.19 0.03 0.01 -0.05 0.04 5 1 -0.18 -0.22 -0.40 -0.01 -0.27 0.05 -0.31 -0.09 0.18 6 1 0.10 -0.17 0.27 0.37 -0.34 0.12 0.20 -0.22 0.09 7 1 -0.10 0.47 -0.10 0.30 -0.20 0.04 0.13 -0.17 0.07 8 6 -0.05 -0.01 -0.06 -0.10 0.09 0.01 0.05 -0.08 0.07 9 6 -0.04 0.01 0.01 -0.12 0.04 0.03 0.06 -0.05 -0.01 10 6 0.01 0.02 0.03 -0.14 -0.05 0.02 0.02 0.10 -0.03 11 6 0.05 -0.02 -0.00 -0.08 0.04 -0.01 -0.04 -0.05 0.01 12 6 0.04 -0.03 -0.07 -0.07 0.10 -0.04 -0.02 -0.06 0.08 13 1 0.07 -0.04 -0.10 -0.07 0.15 -0.03 -0.08 -0.13 0.12 14 1 0.10 -0.02 0.01 -0.04 0.05 0.00 -0.10 -0.10 -0.02 15 1 0.02 0.04 0.08 -0.15 -0.16 0.04 0.04 0.22 -0.07 16 1 -0.08 0.02 0.04 -0.11 0.06 0.02 0.10 -0.09 -0.04 17 1 -0.09 -0.02 -0.08 -0.15 0.15 -0.02 0.09 -0.16 0.09 18 1 -0.01 0.08 0.36 0.21 -0.02 0.11 -0.03 0.29 -0.03 19 1 0.17 0.30 0.11 0.28 0.10 -0.03 0.04 0.36 -0.14 20 35 0.00 -0.02 0.01 -0.00 0.00 0.01 -0.03 -0.06 -0.01 21 1 0.07 -0.07 0.00 0.02 -0.00 -0.05 -0.12 0.26 -0.12 10 11 12 A A A Frequencies -- 413.4466 505.8925 581.9450 Red. masses -- 2.8352 3.3325 3.0759 Frc consts -- 0.2855 0.5025 0.6137 IR Inten -- 0.1622 8.9379 49.2904 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.06 0.26 -0.05 0.02 -0.16 -0.05 2 6 -0.00 0.00 -0.01 0.11 0.10 0.17 0.16 0.21 0.18 3 6 0.00 0.01 -0.00 0.02 -0.10 0.07 0.00 0.05 0.02 4 6 -0.00 -0.00 0.00 0.05 -0.02 -0.02 -0.03 0.01 -0.00 5 1 -0.02 -0.01 0.01 0.17 0.01 -0.04 -0.02 0.01 -0.00 6 1 0.01 -0.01 0.01 -0.00 0.04 -0.08 0.03 -0.01 -0.10 7 1 0.01 -0.00 0.00 -0.03 -0.02 -0.02 -0.13 -0.04 -0.00 8 6 0.03 0.21 0.01 -0.03 0.02 -0.04 0.01 -0.05 -0.03 9 6 -0.02 -0.20 -0.01 -0.06 -0.11 0.03 0.01 0.08 0.06 10 6 0.00 -0.01 0.00 -0.03 0.17 0.04 -0.07 -0.11 0.03 11 6 0.03 0.20 0.01 -0.02 -0.10 -0.02 -0.01 0.09 0.00 12 6 -0.03 -0.20 -0.01 -0.01 0.00 -0.09 -0.04 -0.05 -0.09 13 1 -0.06 -0.46 -0.01 -0.04 -0.25 -0.10 -0.01 0.16 -0.09 14 1 0.06 0.44 0.01 0.02 -0.38 0.00 0.11 0.35 0.04 15 1 -0.00 -0.03 -0.00 -0.01 0.26 0.06 -0.07 -0.10 0.01 16 1 -0.06 -0.45 -0.02 -0.11 -0.37 0.03 0.05 0.36 0.07 17 1 0.06 0.46 0.02 -0.13 -0.19 -0.08 -0.04 0.17 -0.05 18 1 0.00 0.00 0.02 0.01 -0.02 -0.20 -0.04 0.19 -0.39 19 1 0.01 0.03 -0.00 -0.02 -0.37 0.10 -0.15 -0.33 0.06 20 35 -0.00 -0.00 -0.00 -0.02 -0.01 -0.01 -0.01 -0.02 -0.01 21 1 -0.00 0.01 -0.01 0.17 -0.01 0.18 0.23 0.16 0.19 13 14 15 A A A Frequencies -- 615.3557 638.1764 708.0175 Red. masses -- 5.1527 6.1471 1.6215 Frc consts -- 1.1496 1.4750 0.4789 IR Inten -- 4.9525 1.6778 42.3091 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 0.02 -0.01 -0.01 0.02 -0.13 -0.01 -0.09 -0.00 2 6 -0.24 0.09 0.22 -0.02 -0.07 -0.08 0.00 0.00 0.00 3 6 0.04 0.03 -0.01 -0.01 0.01 -0.03 0.00 0.00 0.00 4 6 0.10 -0.05 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 5 1 -0.09 -0.06 0.10 -0.02 0.01 0.01 -0.00 -0.00 -0.01 6 1 0.22 -0.15 -0.02 -0.02 0.01 0.04 0.01 -0.00 -0.01 7 1 0.16 -0.18 0.01 0.05 0.01 0.00 -0.02 0.00 -0.00 8 6 -0.05 0.01 -0.23 0.21 -0.01 -0.21 0.01 0.06 0.00 9 6 -0.01 0.01 -0.15 0.28 -0.06 0.20 -0.02 -0.14 -0.00 10 6 0.26 -0.04 -0.01 0.02 0.01 0.13 0.01 0.06 0.00 11 6 0.06 -0.01 0.15 -0.22 0.01 0.26 -0.02 -0.13 -0.00 12 6 -0.00 -0.01 0.09 -0.25 0.06 -0.15 0.01 0.06 0.00 13 1 0.23 -0.00 -0.09 -0.14 0.01 -0.24 0.07 0.50 0.01 14 1 -0.09 0.04 0.09 -0.09 -0.07 0.32 0.03 0.19 0.00 15 1 0.26 -0.03 0.00 -0.04 0.02 -0.29 0.08 0.59 0.02 16 1 -0.23 0.06 0.02 0.16 -0.11 0.29 0.03 0.19 0.01 17 1 0.12 0.02 -0.16 0.06 -0.03 -0.27 0.07 0.51 0.02 18 1 0.12 0.01 -0.15 -0.00 -0.04 0.12 0.00 0.00 -0.01 19 1 0.08 -0.24 0.03 0.03 0.16 -0.05 -0.03 -0.01 0.00 20 35 0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 21 1 -0.25 0.13 0.22 -0.00 -0.04 -0.08 0.01 0.00 0.00 16 17 18 A A A Frequencies -- 770.9403 805.8600 827.0669 Red. masses -- 1.7554 1.4052 3.4661 Frc consts -- 0.6147 0.5376 1.3969 IR Inten -- 39.0145 7.5940 7.1489 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.17 0.01 -0.02 -0.10 -0.00 -0.01 -0.02 -0.01 2 6 0.01 0.03 -0.02 0.05 0.08 0.05 0.24 0.04 -0.18 3 6 -0.02 -0.08 -0.00 -0.03 -0.07 -0.05 0.01 -0.05 0.07 4 6 0.02 -0.03 -0.01 -0.02 -0.03 -0.02 -0.01 -0.02 0.04 5 1 0.16 0.04 0.01 0.14 0.10 0.10 0.32 -0.04 -0.23 6 1 -0.18 0.11 0.12 -0.34 0.18 0.23 -0.06 0.08 -0.14 7 1 0.20 0.06 -0.01 0.37 0.07 -0.01 -0.34 0.17 -0.01 8 6 -0.01 -0.08 -0.01 -0.00 0.03 -0.01 -0.06 0.01 -0.08 9 6 -0.00 0.01 -0.01 -0.01 0.00 -0.01 -0.10 0.02 -0.13 10 6 -0.00 -0.11 -0.01 0.01 0.05 0.00 0.11 -0.00 -0.03 11 6 -0.00 0.02 0.01 -0.00 -0.00 0.01 -0.09 0.01 0.18 12 6 -0.01 -0.08 0.01 0.00 0.03 0.00 -0.03 0.00 0.17 13 1 0.00 0.01 0.01 0.02 0.03 -0.00 -0.02 -0.01 0.17 14 1 0.04 0.46 0.02 -0.04 -0.20 -0.00 -0.33 -0.03 0.09 15 1 0.06 0.39 0.01 -0.02 -0.21 0.00 0.09 -0.09 -0.06 16 1 0.05 0.49 0.02 -0.05 -0.18 -0.01 -0.24 0.00 -0.03 17 1 0.01 0.05 -0.01 0.01 0.05 -0.01 0.00 0.05 -0.06 18 1 -0.14 -0.06 0.29 -0.27 0.02 0.39 -0.02 0.03 -0.11 19 1 0.21 0.15 -0.02 0.37 0.22 -0.06 -0.26 0.01 0.04 20 35 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 21 1 -0.02 0.06 -0.03 0.04 0.19 0.04 0.31 -0.05 -0.17 19 20 21 A A A Frequencies -- 850.4822 914.1638 937.6419 Red. masses -- 1.2526 1.8982 1.6417 Frc consts -- 0.5338 0.9346 0.8504 IR Inten -- 0.1259 4.5314 0.7595 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 0.09 0.00 2 6 -0.00 -0.00 0.00 -0.09 0.11 -0.07 0.04 -0.08 0.03 3 6 0.00 0.00 -0.00 -0.07 -0.05 0.08 0.04 0.02 -0.04 4 6 -0.00 0.00 0.00 0.12 -0.06 0.02 -0.07 0.05 -0.02 5 1 -0.02 -0.00 0.01 0.43 -0.09 -0.24 -0.31 0.05 0.16 6 1 0.01 -0.01 -0.00 0.07 0.03 -0.16 0.00 -0.05 0.09 7 1 -0.00 -0.01 0.00 -0.19 0.11 -0.03 0.12 -0.09 0.02 8 6 -0.01 -0.08 -0.00 0.00 -0.07 0.03 -0.02 -0.10 -0.03 9 6 -0.01 -0.07 0.00 0.05 0.01 0.04 -0.02 0.02 -0.02 10 6 -0.00 -0.00 0.00 -0.00 0.07 0.00 0.01 0.08 0.00 11 6 0.01 0.07 -0.00 0.02 0.01 -0.04 -0.01 -0.00 0.03 12 6 0.01 0.08 -0.00 -0.00 -0.06 -0.03 -0.01 -0.09 0.02 13 1 -0.07 -0.51 -0.01 0.05 0.34 -0.03 0.07 0.45 0.02 14 1 -0.06 -0.48 -0.01 0.05 -0.08 -0.03 -0.03 0.04 0.02 15 1 -0.00 -0.00 0.00 -0.06 -0.39 -0.04 -0.07 -0.48 -0.00 16 1 0.07 0.47 0.02 0.09 -0.09 0.01 -0.06 -0.05 -0.01 17 1 0.07 0.51 0.02 0.07 0.37 0.06 0.07 0.51 -0.00 18 1 0.01 -0.00 -0.01 -0.04 -0.06 0.04 0.07 -0.01 -0.02 19 1 0.01 -0.01 0.00 -0.25 0.06 0.05 0.15 -0.06 -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 -0.03 0.00 -0.17 0.16 -0.08 0.07 -0.16 0.04 22 23 24 A A A Frequencies -- 978.0977 999.2845 1021.2856 Red. masses -- 1.3815 1.3086 6.0803 Frc consts -- 0.7787 0.7699 3.7365 IR Inten -- 0.0948 0.0172 0.6998 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 2 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 0.00 -0.01 3 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.05 -0.03 -0.01 4 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.05 0.02 0.02 5 1 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.09 0.01 0.02 6 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 -0.01 0.01 7 1 0.01 -0.00 0.00 0.01 -0.01 0.00 -0.07 -0.00 0.02 8 6 0.01 0.08 0.00 -0.00 -0.03 -0.01 -0.15 0.00 0.35 9 6 -0.01 -0.10 -0.01 0.01 0.07 0.00 -0.02 0.01 -0.04 10 6 -0.00 0.02 0.00 -0.02 -0.10 -0.00 0.38 -0.06 -0.05 11 6 0.01 0.09 0.01 0.01 0.09 0.00 -0.02 0.01 0.04 12 6 -0.01 -0.09 0.00 0.00 -0.05 0.01 -0.23 0.03 -0.31 13 1 0.07 0.47 0.00 0.05 0.30 0.01 -0.18 0.11 -0.35 14 1 -0.07 -0.45 -0.01 -0.08 -0.55 -0.01 -0.05 -0.05 0.01 15 1 -0.02 -0.11 -0.01 0.07 0.57 0.02 0.40 -0.02 -0.05 16 1 0.08 0.55 0.02 -0.06 -0.45 -0.02 -0.03 -0.02 -0.01 17 1 -0.07 -0.45 -0.02 0.03 0.20 0.00 -0.13 0.02 0.38 18 1 0.00 -0.00 0.01 0.01 -0.01 0.00 0.10 -0.07 0.01 19 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.06 -0.01 -0.01 20 35 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 21 1 0.01 0.02 0.00 0.00 -0.01 0.00 -0.06 0.02 -0.03 25 26 27 A A A Frequencies -- 1037.6234 1050.7030 1083.6741 Red. masses -- 1.8658 2.1805 1.7139 Frc consts -- 1.1836 1.4183 1.1858 IR Inten -- 0.9117 3.2952 1.7369 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 0.02 -0.01 -0.00 -0.05 0.02 0.02 2 6 -0.02 0.07 -0.02 -0.02 0.01 0.01 -0.04 0.01 -0.03 3 6 0.14 -0.14 -0.05 -0.01 -0.02 -0.01 0.18 0.05 -0.00 4 6 -0.12 0.06 0.09 0.00 0.01 0.01 -0.11 -0.09 0.05 5 1 -0.20 -0.06 -0.06 -0.02 -0.02 -0.02 0.36 0.05 -0.03 6 1 0.07 -0.06 -0.08 0.06 -0.03 -0.03 -0.50 0.24 0.08 7 1 -0.44 0.01 0.08 -0.07 -0.01 0.01 -0.06 0.24 -0.00 8 6 0.00 0.00 -0.03 0.05 -0.01 0.07 0.00 -0.00 -0.00 9 6 0.02 -0.00 0.03 -0.05 0.01 -0.18 0.02 -0.00 0.00 10 6 -0.02 0.00 0.00 -0.13 0.02 0.01 -0.02 0.00 0.01 11 6 0.01 -0.00 -0.03 0.00 -0.01 0.19 0.01 -0.00 -0.01 12 6 0.01 0.00 0.02 0.03 0.00 -0.09 0.01 -0.01 -0.02 13 1 0.00 -0.02 0.02 0.31 -0.06 -0.30 0.09 0.01 -0.08 14 1 -0.00 0.01 -0.04 0.35 -0.05 0.34 0.07 -0.01 0.02 15 1 -0.02 -0.00 0.00 -0.14 0.02 0.01 -0.02 0.00 -0.00 16 1 -0.00 -0.00 0.04 0.25 -0.02 -0.42 0.06 -0.00 -0.03 17 1 -0.03 -0.00 -0.04 0.35 -0.07 0.19 0.04 -0.00 0.01 18 1 0.41 -0.40 0.18 0.05 -0.07 0.05 -0.02 0.27 -0.28 19 1 0.16 0.09 -0.07 -0.00 0.04 -0.01 0.14 -0.24 0.04 20 35 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 21 1 -0.07 0.50 -0.05 -0.05 0.10 -0.00 -0.28 -0.27 -0.07 28 29 30 A A A Frequencies -- 1088.9590 1124.1421 1184.3546 Red. masses -- 1.7805 1.7707 1.1441 Frc consts -- 1.2440 1.3184 0.9456 IR Inten -- 3.6593 11.1237 0.4517 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.06 0.01 0.02 -0.02 -0.00 -0.00 0.01 2 6 0.02 -0.08 0.08 0.01 -0.11 0.12 0.01 0.00 -0.00 3 6 -0.00 0.05 -0.09 -0.00 0.06 -0.11 -0.01 -0.00 -0.00 4 6 0.01 -0.03 0.05 0.01 -0.04 0.06 0.00 0.01 0.00 5 1 0.22 -0.06 -0.14 0.22 -0.06 -0.14 -0.01 -0.00 -0.01 6 1 -0.05 0.07 -0.11 -0.05 0.08 -0.12 0.02 -0.01 -0.01 7 1 -0.22 0.13 0.01 -0.24 0.14 0.01 -0.01 -0.01 0.00 8 6 0.07 -0.01 -0.06 -0.08 0.00 0.03 -0.02 0.00 -0.01 9 6 -0.07 0.01 -0.05 0.04 -0.01 0.03 0.04 -0.00 -0.03 10 6 0.02 -0.00 0.08 -0.00 0.00 -0.06 0.01 -0.00 0.07 11 6 0.03 -0.00 -0.05 -0.03 0.00 0.04 -0.05 0.01 -0.02 12 6 -0.09 0.01 -0.04 0.08 -0.01 0.01 0.01 -0.00 -0.01 13 1 -0.33 0.07 0.14 0.29 -0.03 -0.15 0.14 -0.02 -0.11 14 1 0.19 -0.04 0.01 -0.18 0.03 -0.01 -0.43 0.07 -0.18 15 1 0.07 -0.03 0.46 -0.05 0.02 -0.38 0.08 -0.03 0.65 16 1 -0.26 0.03 0.08 0.15 -0.02 -0.05 0.40 -0.04 -0.31 17 1 0.30 -0.02 0.02 -0.37 0.10 -0.09 -0.17 0.03 -0.08 18 1 -0.07 0.06 0.04 -0.09 0.09 0.04 -0.01 -0.00 0.01 19 1 -0.20 0.33 -0.14 -0.16 0.31 -0.15 0.00 0.01 -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 0.18 0.04 0.14 0.30 0.12 -0.05 -0.06 -0.01 31 32 33 A A A Frequencies -- 1200.3651 1207.0445 1225.9851 Red. masses -- 1.2770 1.1515 2.3938 Frc consts -- 1.0841 0.9885 2.1198 IR Inten -- 22.2954 0.7316 15.6419 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 -0.04 -0.05 0.01 -0.00 0.26 -0.04 -0.02 2 6 -0.03 -0.06 -0.04 0.01 -0.01 -0.01 -0.14 0.00 -0.01 3 6 0.03 0.04 0.05 -0.00 0.01 -0.00 0.03 0.03 0.09 4 6 -0.02 -0.03 -0.03 0.00 -0.00 0.00 -0.02 -0.04 -0.05 5 1 0.04 0.05 0.07 0.01 -0.00 -0.01 0.05 0.07 0.10 6 1 -0.14 0.04 0.09 0.00 0.00 -0.01 -0.16 0.04 0.12 7 1 0.15 0.02 -0.03 -0.02 0.00 0.00 0.20 0.02 -0.04 8 6 0.00 -0.01 0.02 0.05 -0.01 0.03 0.04 -0.01 -0.01 9 6 0.02 -0.00 0.01 -0.03 0.00 0.04 -0.07 0.01 -0.04 10 6 -0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.00 0.00 11 6 0.03 -0.00 -0.01 -0.04 0.00 -0.03 -0.08 0.01 0.06 12 6 -0.04 0.00 0.03 0.04 -0.00 -0.03 0.05 -0.00 -0.03 13 1 -0.12 0.02 0.09 0.40 -0.05 -0.31 -0.05 -0.01 0.06 14 1 0.09 -0.02 0.01 -0.42 0.07 -0.18 -0.38 0.05 -0.06 15 1 0.02 -0.01 0.15 -0.01 -0.00 0.04 0.01 -0.00 0.01 16 1 0.19 -0.02 -0.12 -0.32 0.04 0.26 -0.30 0.03 0.13 17 1 0.11 0.00 0.07 0.51 -0.08 0.22 -0.21 0.04 -0.12 18 1 0.07 0.04 -0.09 -0.01 0.01 0.00 0.16 -0.03 -0.10 19 1 -0.08 -0.11 0.06 0.02 -0.01 -0.00 -0.14 -0.15 0.10 20 35 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 1 0.66 0.56 0.06 0.16 0.03 0.02 -0.25 0.55 -0.05 34 35 36 A A A Frequencies -- 1284.7168 1314.5554 1343.2617 Red. masses -- 1.8587 1.2157 2.6760 Frc consts -- 1.8075 1.2378 2.8448 IR Inten -- 4.8300 11.6760 1.2597 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.01 -0.14 -0.01 -0.00 -0.06 0.04 -0.01 0.13 2 6 -0.12 0.04 0.01 0.01 0.04 0.04 -0.05 0.03 -0.02 3 6 -0.02 0.01 -0.08 -0.02 0.04 -0.02 -0.06 0.05 -0.04 4 6 0.02 0.01 0.09 -0.03 -0.06 -0.03 -0.00 -0.03 0.04 5 1 0.09 -0.10 -0.15 0.13 0.04 0.04 0.14 -0.04 -0.08 6 1 0.09 0.03 -0.18 -0.18 0.05 0.05 -0.01 0.03 -0.10 7 1 -0.25 0.06 0.05 0.16 0.08 -0.04 0.00 0.07 0.01 8 6 0.06 -0.01 0.05 0.02 -0.00 0.02 -0.14 0.02 -0.05 9 6 -0.06 0.01 0.02 -0.02 0.00 0.02 0.11 -0.01 -0.10 10 6 0.00 0.00 -0.04 -0.00 0.00 -0.02 0.02 -0.01 0.16 11 6 0.03 -0.00 0.05 0.03 -0.00 0.02 -0.14 0.02 -0.05 12 6 -0.03 0.00 0.04 -0.01 0.00 0.02 0.13 -0.01 -0.09 13 1 -0.22 0.04 0.20 -0.04 0.00 0.04 -0.21 0.03 0.18 14 1 -0.21 0.03 -0.04 -0.10 0.02 -0.03 0.12 -0.02 0.06 15 1 0.02 -0.01 0.11 0.00 -0.00 0.01 -0.03 0.01 -0.23 16 1 0.06 -0.00 -0.07 0.07 -0.01 -0.05 -0.12 0.01 0.08 17 1 0.04 -0.01 0.04 0.05 -0.01 0.03 0.20 -0.03 0.10 18 1 -0.14 0.06 0.07 0.61 -0.46 0.05 0.28 -0.23 0.06 19 1 0.52 -0.24 -0.02 -0.29 0.27 -0.06 0.31 -0.20 0.01 20 35 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 21 1 0.38 -0.32 0.12 0.05 -0.34 0.07 0.52 -0.19 0.09 37 38 39 A A A Frequencies -- 1362.9711 1402.1219 1417.0015 Red. masses -- 1.3643 1.4174 1.2303 Frc consts -- 1.4932 1.6417 1.4555 IR Inten -- 0.6120 2.6305 4.3014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.08 0.03 -0.01 0.04 -0.00 0.00 -0.00 2 6 -0.02 0.01 0.03 -0.10 0.06 -0.00 -0.00 -0.01 0.00 3 6 0.07 -0.06 0.01 0.10 -0.08 -0.00 0.02 -0.01 -0.00 4 6 -0.00 0.02 -0.02 -0.01 0.02 -0.02 -0.13 0.04 0.03 5 1 -0.10 0.02 0.04 -0.07 0.01 0.01 0.50 0.09 -0.27 6 1 -0.00 -0.01 0.08 -0.03 -0.01 0.10 0.42 -0.36 -0.18 7 1 -0.02 -0.06 -0.00 -0.02 -0.10 0.00 0.53 -0.12 0.08 8 6 -0.07 0.01 -0.01 0.02 -0.00 0.02 0.00 -0.00 -0.00 9 6 -0.00 -0.00 0.01 0.03 -0.00 -0.03 -0.00 0.00 0.00 10 6 0.01 -0.00 0.06 -0.00 0.00 -0.02 -0.00 0.00 -0.00 11 6 0.00 -0.00 0.02 -0.04 0.01 -0.01 0.00 -0.00 0.00 12 6 0.07 -0.01 -0.03 0.00 0.00 0.01 -0.00 0.00 -0.00 13 1 -0.36 0.04 0.31 0.14 -0.03 -0.10 -0.00 -0.00 -0.00 14 1 -0.29 0.04 -0.10 0.17 -0.02 0.08 -0.01 0.00 -0.01 15 1 -0.04 0.01 -0.26 0.02 -0.01 0.18 -0.00 0.00 -0.01 16 1 0.22 -0.02 -0.15 -0.20 0.02 0.15 0.01 -0.00 -0.01 17 1 0.43 -0.07 0.20 -0.22 0.03 -0.08 0.00 0.00 -0.00 18 1 -0.23 0.19 -0.04 -0.21 0.16 -0.02 -0.04 0.04 -0.00 19 1 -0.29 0.24 -0.05 -0.40 0.36 -0.09 -0.04 0.02 -0.01 20 35 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 21 1 -0.12 -0.05 0.01 0.48 -0.34 0.13 -0.01 0.01 0.00 40 41 42 A A A Frequencies -- 1475.5092 1490.1429 1497.5201 Red. masses -- 1.0754 1.9748 1.0795 Frc consts -- 1.3795 2.5836 1.4263 IR Inten -- 2.7628 10.0887 5.0202 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 -0.02 0.01 -0.15 0.01 -0.00 0.03 2 6 0.01 0.01 -0.00 0.03 -0.02 0.03 -0.01 0.01 -0.01 3 6 0.05 0.03 -0.05 -0.01 -0.00 0.00 -0.00 -0.02 -0.01 4 6 -0.00 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 -0.04 -0.03 5 1 -0.08 0.01 0.07 0.04 0.12 0.20 0.14 0.36 0.56 6 1 0.02 0.02 -0.13 0.12 -0.10 -0.05 0.29 -0.29 0.02 7 1 0.06 0.14 -0.02 -0.03 0.23 -0.04 -0.20 0.52 -0.12 8 6 -0.00 0.00 0.00 -0.07 0.01 0.06 0.02 -0.00 -0.01 9 6 0.00 -0.00 0.00 0.13 -0.02 -0.01 -0.02 0.00 0.00 10 6 0.00 -0.00 -0.00 -0.02 0.01 -0.11 0.00 -0.00 0.03 11 6 -0.01 0.00 -0.00 -0.12 0.01 0.03 0.02 -0.00 -0.01 12 6 0.00 0.00 0.00 0.09 -0.01 0.04 -0.02 0.00 -0.01 13 1 -0.00 -0.01 0.01 -0.10 0.01 0.19 0.02 -0.00 -0.04 14 1 0.02 -0.00 0.01 0.28 -0.04 0.20 -0.05 0.01 -0.04 15 1 0.00 -0.00 0.02 0.07 -0.03 0.56 -0.01 0.01 -0.11 16 1 -0.00 0.00 0.01 -0.25 0.02 0.30 0.04 -0.00 -0.06 17 1 0.01 -0.00 0.01 0.14 -0.02 0.16 -0.03 0.01 -0.03 18 1 -0.13 -0.04 0.67 0.00 0.01 -0.07 -0.05 0.02 -0.04 19 1 -0.44 -0.52 0.03 0.08 0.04 -0.00 0.05 0.05 -0.02 20 35 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.02 -0.03 -0.01 -0.25 0.09 -0.03 0.08 -0.04 0.01 43 44 45 A A A Frequencies -- 1506.7991 1531.8453 1622.3098 Red. masses -- 1.0559 2.1628 5.2142 Frc consts -- 1.4125 2.9901 8.0855 IR Inten -- 7.8042 5.4687 0.9103 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 0.13 -0.02 -0.03 -0.05 0.02 -0.28 2 6 0.01 -0.00 0.00 -0.03 0.01 0.01 0.02 -0.01 0.03 3 6 -0.01 0.03 -0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 0.00 0.03 -0.04 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 1 0.38 0.15 -0.03 -0.00 -0.00 -0.00 0.01 -0.01 -0.02 6 1 0.02 -0.21 0.65 -0.00 0.00 -0.00 -0.00 0.00 0.00 7 1 -0.40 -0.40 0.03 0.01 0.00 -0.00 0.01 -0.01 0.00 8 6 -0.00 0.00 0.00 -0.08 0.01 -0.08 0.14 -0.03 0.17 9 6 0.00 -0.00 0.00 -0.09 0.01 0.12 0.02 0.00 -0.20 10 6 0.00 0.00 -0.01 0.10 -0.01 -0.02 0.05 -0.02 0.35 11 6 -0.01 0.00 0.00 -0.13 0.02 -0.09 -0.10 0.02 -0.19 12 6 0.00 -0.00 0.00 -0.05 0.00 0.11 -0.06 0.00 0.19 13 1 -0.01 0.00 0.01 0.40 -0.06 -0.23 0.28 -0.04 -0.06 14 1 0.01 -0.00 0.01 0.47 -0.07 0.14 0.24 -0.03 -0.07 15 1 0.00 -0.00 0.02 0.12 -0.02 -0.00 -0.06 0.03 -0.50 16 1 -0.00 0.00 0.01 0.39 -0.04 -0.24 -0.24 0.03 -0.03 17 1 0.01 -0.00 0.01 0.43 -0.06 0.11 -0.33 0.05 -0.01 18 1 0.02 -0.04 0.14 0.00 0.01 -0.02 0.01 0.00 -0.01 19 1 -0.01 -0.15 -0.00 -0.01 0.03 -0.00 -0.02 0.02 -0.00 20 35 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 21 1 -0.02 -0.01 -0.00 -0.03 -0.00 0.01 -0.22 0.05 -0.02 46 47 48 A A A Frequencies -- 1640.9533 3008.4164 3028.5157 Red. masses -- 5.3430 1.0682 1.0384 Frc consts -- 8.4768 5.6962 5.6113 IR Inten -- 0.3492 19.4940 26.8578 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.03 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 -0.05 -0.06 0.01 -0.00 0.00 0.01 4 6 -0.00 0.00 -0.00 0.00 0.01 0.00 0.04 -0.02 -0.03 5 1 -0.01 0.00 0.00 0.02 -0.06 0.04 -0.15 0.42 -0.25 6 1 0.00 -0.00 -0.00 -0.03 -0.04 -0.01 -0.27 -0.32 -0.11 7 1 0.00 0.00 -0.00 0.00 -0.00 -0.04 -0.03 0.12 0.72 8 6 0.28 -0.04 0.03 0.00 -0.00 -0.00 0.00 -0.00 0.00 9 6 -0.25 0.03 0.12 -0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.13 -0.02 -0.04 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.27 0.04 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 12 6 0.28 -0.03 -0.13 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 1 -0.30 0.04 0.32 0.00 -0.00 0.00 0.00 0.00 0.00 14 1 0.27 -0.04 0.21 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 1 0.16 -0.02 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 16 1 0.22 -0.02 -0.26 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 1 -0.32 0.05 -0.21 -0.00 -0.00 0.00 0.00 -0.00 -0.00 18 1 -0.00 -0.00 -0.00 0.56 0.74 0.20 0.01 0.01 0.00 19 1 0.00 -0.00 0.00 0.00 -0.06 -0.29 0.01 -0.01 -0.09 20 35 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 21 1 0.01 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 49 50 51 A A A Frequencies -- 3060.8724 3087.5135 3106.1347 Red. masses -- 1.0913 1.0995 1.0972 Frc consts -- 6.0239 6.1755 6.2371 IR Inten -- 4.5036 26.8862 9.8923 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 -0.01 0.00 0.04 3 6 -0.01 -0.03 -0.08 0.00 0.01 0.03 -0.00 -0.00 0.00 4 6 0.02 -0.00 0.03 0.02 -0.03 0.08 -0.03 -0.07 -0.01 5 1 -0.07 0.20 -0.11 -0.21 0.59 -0.32 -0.13 0.32 -0.20 6 1 -0.12 -0.15 -0.04 -0.09 -0.11 -0.01 0.47 0.55 0.17 7 1 0.01 -0.03 -0.17 0.03 -0.11 -0.59 -0.01 0.01 0.15 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 -0.02 0.00 -0.02 0.01 -0.00 0.01 -0.00 -0.00 -0.00 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 0.02 18 1 0.15 0.20 0.04 -0.04 -0.05 -0.01 0.04 0.05 0.01 19 1 -0.04 0.13 0.87 0.02 -0.04 -0.28 -0.00 -0.00 -0.03 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 -0.17 -0.04 0.01 0.18 0.09 -0.02 -0.49 52 53 54 A A A Frequencies -- 3108.5442 3157.0040 3164.2866 Red. masses -- 1.0911 1.0867 1.0869 Frc consts -- 6.2121 6.3810 6.4123 IR Inten -- 15.9922 4.6974 0.0592 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 0.01 -0.00 -0.07 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 -0.00 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 6 -0.02 -0.04 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 5 1 -0.04 0.11 -0.07 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 1 0.28 0.32 0.10 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 1 -0.02 0.02 0.18 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 6 -0.00 0.00 0.00 0.02 -0.00 -0.06 -0.01 0.00 0.03 9 6 -0.00 0.00 -0.00 0.02 -0.00 0.03 0.01 -0.00 0.00 10 6 0.00 -0.00 0.00 -0.02 0.00 0.00 -0.04 0.01 0.01 11 6 -0.00 0.00 -0.00 0.01 -0.00 -0.02 0.02 -0.00 -0.05 12 6 0.00 -0.00 0.00 0.00 -0.00 0.01 0.02 -0.00 0.02 13 1 -0.01 0.00 -0.01 -0.05 0.01 -0.06 -0.22 0.03 -0.29 14 1 -0.00 -0.00 0.00 -0.07 0.00 0.18 -0.25 0.02 0.61 15 1 -0.00 0.00 0.00 0.27 -0.04 -0.04 0.49 -0.06 -0.07 16 1 0.00 -0.00 0.01 -0.29 0.05 -0.38 -0.05 0.01 -0.06 17 1 0.02 -0.00 -0.04 -0.30 0.01 0.74 0.16 -0.01 -0.39 18 1 0.07 0.08 0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 1 -0.01 0.03 0.22 0.00 0.00 0.00 0.00 -0.00 -0.02 20 35 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 1 -0.15 0.04 0.81 -0.01 0.00 0.05 0.01 -0.00 -0.02 55 56 57 A A A Frequencies -- 3173.4649 3181.9256 3189.3807 Red. masses -- 1.0903 1.0933 1.0973 Frc consts -- 6.4695 6.5220 6.5766 IR Inten -- 12.2802 21.4120 9.7872 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 0.00 -0.03 10 6 -0.04 0.01 0.00 -0.03 0.00 0.01 -0.05 0.01 0.01 11 6 -0.01 0.00 0.03 0.01 -0.00 -0.02 -0.02 0.00 0.04 12 6 -0.02 0.00 -0.03 -0.04 0.01 -0.05 0.02 -0.00 0.03 13 1 0.28 -0.04 0.38 0.40 -0.06 0.53 -0.26 0.04 -0.34 14 1 0.14 -0.01 -0.35 -0.12 0.01 0.28 0.20 -0.01 -0.49 15 1 0.47 -0.06 -0.06 0.33 -0.04 -0.05 0.57 -0.07 -0.08 16 1 -0.32 0.06 -0.42 0.33 -0.06 0.43 0.25 -0.05 0.33 17 1 0.13 -0.00 -0.32 -0.08 0.00 0.19 -0.05 0.00 0.13 18 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 19 1 -0.00 0.00 0.02 -0.00 0.00 0.02 0.00 -0.00 -0.01 20 35 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 21 1 0.00 -0.00 -0.01 -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 -- 1132.310892 3290.336241 3729.385165 X 0.997955 -0.063877 -0.002197 Y 0.063854 0.997916 -0.009264 Z 0.002784 0.009105 0.999955 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07649 0.02632 0.02322 Rotational constants (GHZ): 1.59386 0.54850 0.48392 Zero-point vibrational energy 458719.9 (Joules/Mol) 109.63669 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 47.04 119.99 144.85 217.33 278.10 (Kelvin) 341.42 376.59 470.66 544.49 594.86 727.87 837.29 885.36 918.19 1018.68 1109.21 1159.45 1189.96 1223.65 1315.28 1349.06 1407.26 1437.75 1469.40 1492.91 1511.73 1559.17 1566.77 1617.39 1704.02 1727.06 1736.67 1763.92 1848.42 1891.35 1932.65 1961.01 2017.34 2038.75 2122.93 2143.98 2154.60 2167.95 2203.98 2334.14 2360.97 4328.44 4357.36 4403.91 4442.24 4469.04 4472.50 4542.22 4552.70 4565.91 4578.08 4588.81 Zero-point correction= 0.174717 (Hartree/Particle) Thermal correction to Energy= 0.184713 Thermal correction to Enthalpy= 0.185657 Thermal correction to Gibbs Free Energy= 0.137428 Sum of electronic and zero-point Energies= -2923.662288 Sum of electronic and thermal Energies= -2923.652292 Sum of electronic and thermal Enthalpies= -2923.651348 Sum of electronic and thermal Free Energies= -2923.699577 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 115.909 36.902 101.507 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.754 Rotational 0.889 2.981 31.008 Vibrational 114.131 30.941 28.744 Vibration 1 0.594 1.983 5.659 Vibration 2 0.600 1.961 3.809 Vibration 3 0.604 1.949 3.441 Vibration 4 0.618 1.902 2.659 Vibration 5 0.635 1.849 2.196 Vibration 6 0.656 1.784 1.823 Vibration 7 0.669 1.743 1.650 Vibration 8 0.711 1.621 1.274 Vibration 9 0.749 1.516 1.045 Vibration 10 0.777 1.441 0.915 Vibration 11 0.861 1.237 0.644 Vibration 12 0.939 1.070 0.482 Vibration 13 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.613416D-63 -63.212245 -145.551573 Total V=0 0.141910D+18 17.152014 39.493971 Vib (Bot) 0.419780D-77 -77.376978 -178.167077 Vib (Bot) 1 0.633143D+01 0.801502 1.845527 Vib (Bot) 2 0.246806D+01 0.392356 0.903433 Vib (Bot) 3 0.203820D+01 0.309247 0.712067 Vib (Bot) 4 0.134198D+01 0.127746 0.294146 Vib (Bot) 5 0.103420D+01 0.014603 0.033624 Vib (Bot) 6 0.827328D+00 -0.082322 -0.189554 Vib (Bot) 7 0.741442D+00 -0.129923 -0.299159 Vib (Bot) 8 0.572182D+00 -0.242466 -0.558299 Vib (Bot) 9 0.478291D+00 -0.320307 -0.737535 Vib (Bot) 10 0.426814D+00 -0.369762 -0.851408 Vib (Bot) 11 0.323174D+00 -0.490563 -1.129564 Vib (Bot) 12 0.261339D+00 -0.582796 -1.341937 Vib (Bot) 13 0.238816D+00 -0.621937 -1.432063 Vib (V=0) 0.971136D+03 2.987280 6.878467 Vib (V=0) 1 0.685115D+01 0.835763 1.924416 Vib (V=0) 2 0.301820D+01 0.479748 1.104660 Vib (V=0) 3 0.259863D+01 0.414745 0.954985 Vib (V=0) 4 0.193210D+01 0.286030 0.658608 Vib (V=0) 5 0.164872D+01 0.217147 0.500000 Vib (V=0) 6 0.146668D+01 0.166336 0.383002 Vib (V=0) 7 0.139428D+01 0.144350 0.332378 Vib (V=0) 8 0.125986D+01 0.100323 0.231003 Vib (V=0) 9 0.119193D+01 0.076250 0.175571 Vib (V=0) 10 0.115740D+01 0.063482 0.146173 Vib (V=0) 11 0.109535D+01 0.039553 0.091074 Vib (V=0) 12 0.106418D+01 0.027015 0.062204 Vib (V=0) 13 0.105411D+01 0.022884 0.052693 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.109513D+09 8.039466 18.511555 Rotational 0.133434D+07 6.125267 14.103949 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002683 -0.000003704 0.000004769 2 6 -0.000024982 0.000001045 -0.000005072 3 6 0.000031144 0.000000837 0.000003223 4 6 -0.000007379 -0.000003278 0.000005069 5 1 0.000000568 0.000000924 0.000001227 6 1 0.000002247 -0.000001460 -0.000004121 7 1 0.000004365 -0.000003533 0.000000181 8 6 0.000003145 0.000003244 0.000007614 9 6 0.000001945 0.000002987 -0.000007014 10 6 -0.000005409 -0.000005225 0.000000609 11 6 0.000002778 0.000003316 0.000008177 12 6 0.000004431 0.000005537 -0.000010170 13 1 -0.000000595 -0.000001016 0.000001380 14 1 -0.000000053 -0.000000385 -0.000000913 15 1 -0.000000221 0.000000706 -0.000000040 16 1 -0.000001293 0.000001200 0.000000333 17 1 -0.000001379 0.000000855 -0.000000197 18 1 -0.000011992 0.000000883 0.000001289 19 1 -0.000000942 0.000000210 -0.000003265 20 35 0.000005700 -0.000003039 -0.000004194 21 1 0.000000606 -0.000000107 0.000001115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031144 RMS 0.000006288 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016473 RMS 0.000002897 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 --- 0.00146 0.00205 0.00386 0.01599 0.01673 Eigenvalues --- 0.01731 0.02064 0.02289 0.02448 0.02635 Eigenvalues --- 0.02812 0.02872 0.03235 0.03590 0.03848 Eigenvalues --- 0.04523 0.04566 0.05561 0.07308 0.09644 Eigenvalues --- 0.10547 0.10946 0.11513 0.11968 0.12171 Eigenvalues --- 0.12365 0.12457 0.12835 0.13825 0.15694 Eigenvalues --- 0.16557 0.18853 0.19402 0.19601 0.20357 Eigenvalues --- 0.21311 0.21875 0.27707 0.28083 0.29835 Eigenvalues --- 0.31838 0.32288 0.33040 0.33507 0.33730 Eigenvalues --- 0.34274 0.34410 0.35235 0.35504 0.35550 Eigenvalues --- 0.35737 0.35932 0.40909 0.41268 0.45794 Eigenvalues --- 0.46081 0.50447 Angle between quadratic step and forces= 74.94 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00050200 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83335 -0.00000 0.00000 0.00001 0.00001 2.83336 R2 2.63783 -0.00000 0.00000 -0.00003 -0.00003 2.63780 R3 2.64197 0.00001 0.00000 0.00003 0.00003 2.64200 R4 2.88032 0.00002 0.00000 0.00011 0.00011 2.88043 R5 3.84825 -0.00001 0.00000 -0.00014 -0.00014 3.84811 R6 2.05536 0.00000 0.00000 0.00000 0.00000 2.05536 R7 2.88598 0.00000 0.00000 0.00000 0.00000 2.88599 R8 2.07286 -0.00001 0.00000 -0.00003 -0.00003 2.07283 R9 2.06429 0.00000 0.00000 -0.00000 -0.00000 2.06429 R10 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R11 2.06081 -0.00000 0.00000 -0.00001 -0.00001 2.06080 R12 2.06632 0.00000 0.00000 -0.00000 -0.00000 2.06632 R13 2.62890 0.00000 0.00000 0.00003 0.00003 2.62893 R14 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R15 2.62591 -0.00000 0.00000 -0.00002 -0.00002 2.62589 R16 2.04753 -0.00000 0.00000 -0.00000 -0.00000 2.04753 R17 2.63219 0.00000 0.00000 0.00002 0.00002 2.63222 R18 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 R19 2.62305 -0.00001 0.00000 -0.00003 -0.00003 2.62303 R20 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R21 2.04684 -0.00000 0.00000 0.00000 0.00000 2.04684 A1 2.08380 0.00000 0.00000 0.00001 0.00001 2.08381 A2 2.12861 -0.00000 0.00000 -0.00002 -0.00002 2.12860 A3 2.07048 0.00000 0.00000 0.00001 0.00001 2.07048 A4 2.01724 -0.00001 0.00000 -0.00014 -0.00014 2.01709 A5 1.90328 -0.00000 0.00000 0.00003 0.00003 1.90332 A6 1.91716 0.00000 0.00000 0.00003 0.00003 1.91719 A7 1.91523 0.00000 0.00000 0.00003 0.00003 1.91527 A8 1.92504 0.00000 0.00000 -0.00000 -0.00000 1.92504 A9 1.76958 0.00000 0.00000 0.00008 0.00008 1.76966 A10 2.00333 0.00000 0.00000 -0.00000 -0.00000 2.00333 A11 1.84836 -0.00000 0.00000 -0.00008 -0.00008 1.84828 A12 1.91639 -0.00000 0.00000 -0.00006 -0.00006 1.91633 A13 1.90981 0.00000 0.00000 0.00002 0.00002 1.90983 A14 1.92403 0.00000 0.00000 0.00007 0.00007 1.92410 A15 1.85473 0.00000 0.00000 0.00005 0.00005 1.85478 A16 1.92640 0.00000 0.00000 0.00001 0.00001 1.92641 A17 1.94455 -0.00000 0.00000 -0.00003 -0.00003 1.94451 A18 1.94039 0.00000 0.00000 0.00001 0.00001 1.94040 A19 1.88655 0.00000 0.00000 -0.00002 -0.00002 1.88653 A20 1.87963 -0.00000 0.00000 -0.00002 -0.00002 1.87961 A21 1.88404 0.00000 0.00000 0.00005 0.00005 1.88409 A22 2.10949 -0.00000 0.00000 -0.00000 -0.00000 2.10949 A23 2.08494 0.00000 0.00000 0.00001 0.00001 2.08496 A24 2.08875 -0.00000 0.00000 -0.00001 -0.00001 2.08874 A25 2.09443 0.00000 0.00000 -0.00000 -0.00000 2.09443 A26 2.09090 -0.00000 0.00000 -0.00001 -0.00001 2.09089 A27 2.09786 0.00000 0.00000 0.00001 0.00001 2.09786 A28 2.08777 0.00000 0.00000 0.00000 0.00000 2.08778 A29 2.09828 0.00000 0.00000 0.00001 0.00001 2.09829 A30 2.09712 -0.00000 0.00000 -0.00001 -0.00001 2.09711 A31 2.09932 -0.00000 0.00000 -0.00000 -0.00000 2.09932 A32 2.09446 -0.00000 0.00000 -0.00001 -0.00001 2.09444 A33 2.08940 0.00000 0.00000 0.00001 0.00001 2.08941 A34 2.10486 -0.00000 0.00000 -0.00000 -0.00000 2.10485 A35 2.09232 -0.00000 0.00000 -0.00003 -0.00003 2.09229 A36 2.08585 0.00000 0.00000 0.00003 0.00003 2.08588 D1 2.24728 -0.00000 0.00000 -0.00090 -0.00090 2.24639 D2 -1.86911 -0.00000 0.00000 -0.00093 -0.00093 -1.87004 D3 0.05578 0.00000 0.00000 -0.00081 -0.00081 0.05497 D4 -0.86775 -0.00000 0.00000 -0.00082 -0.00082 -0.86857 D5 1.29905 -0.00000 0.00000 -0.00085 -0.00085 1.29820 D6 -3.05925 0.00000 0.00000 -0.00073 -0.00073 -3.05998 D7 -3.10814 0.00000 0.00000 0.00010 0.00010 -3.10804 D8 0.03479 0.00000 0.00000 0.00010 0.00010 0.03489 D9 0.00778 0.00000 0.00000 0.00002 0.00002 0.00780 D10 -3.13248 0.00000 0.00000 0.00002 0.00002 -3.13245 D11 3.10937 -0.00000 0.00000 -0.00009 -0.00009 3.10928 D12 -0.05165 -0.00000 0.00000 -0.00013 -0.00013 -0.05178 D13 -0.00585 -0.00000 0.00000 -0.00001 -0.00001 -0.00587 D14 3.11630 -0.00000 0.00000 -0.00005 -0.00005 3.11626 D15 -2.98985 -0.00000 0.00000 -0.00000 -0.00000 -2.98985 D16 -0.88105 -0.00000 0.00000 -0.00004 -0.00004 -0.88109 D17 1.11458 -0.00000 0.00000 -0.00005 -0.00005 1.11453 D18 1.13278 0.00000 0.00000 0.00003 0.00003 1.13282 D19 -3.04161 0.00000 0.00000 -0.00000 -0.00000 -3.04161 D20 -1.04597 0.00000 0.00000 -0.00001 -0.00001 -1.04599 D21 -0.80239 0.00000 0.00000 -0.00007 -0.00007 -0.80246 D22 1.30641 -0.00000 0.00000 -0.00011 -0.00011 1.30630 D23 -2.98115 -0.00000 0.00000 -0.00012 -0.00012 -2.98127 D24 3.07466 0.00000 0.00000 0.00073 0.00073 3.07540 D25 -1.11242 -0.00000 0.00000 0.00069 0.00069 -1.11173 D26 0.98996 0.00000 0.00000 0.00074 0.00074 0.99070 D27 0.99998 0.00000 0.00000 0.00082 0.00082 1.00080 D28 3.09608 0.00000 0.00000 0.00078 0.00078 3.09686 D29 -1.08473 0.00000 0.00000 0.00083 0.00083 -1.08390 D30 -1.03378 0.00000 0.00000 0.00071 0.00071 -1.03307 D31 1.06232 -0.00000 0.00000 0.00067 0.00067 1.06299 D32 -3.11849 0.00000 0.00000 0.00072 0.00072 -3.11777 D33 -0.00436 -0.00000 0.00000 -0.00001 -0.00001 -0.00437 D34 3.14000 0.00000 0.00000 0.00001 0.00001 3.14001 D35 3.13589 -0.00000 0.00000 -0.00001 -0.00001 3.13588 D36 -0.00293 -0.00000 0.00000 0.00001 0.00001 -0.00293 D37 -0.00111 -0.00000 0.00000 -0.00001 -0.00001 -0.00112 D38 -3.13860 0.00000 0.00000 0.00001 0.00001 -3.13859 D39 3.13770 -0.00000 0.00000 -0.00002 -0.00002 3.13768 D40 0.00022 -0.00000 0.00000 -0.00001 -0.00001 0.00021 D41 0.00301 0.00000 0.00000 0.00001 0.00001 0.00302 D42 -3.13447 0.00000 0.00000 0.00003 0.00003 -3.13445 D43 3.14050 0.00000 0.00000 -0.00000 -0.00000 3.14050 D44 0.00302 0.00000 0.00000 0.00001 0.00001 0.00303 D45 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D46 -3.12170 0.00000 0.00000 0.00003 0.00003 -3.12167 D47 3.13802 -0.00000 0.00000 -0.00002 -0.00002 3.13800 D48 0.01579 0.00000 0.00000 0.00002 0.00002 0.01581 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001806 0.001800 NO RMS Displacement 0.000502 0.001200 YES Predicted change in Energy=-1.185833D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4993 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3959 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3981 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5243 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0363 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0876 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5272 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0969 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0924 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0905 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0935 -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) 1.3896 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3929 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.388 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0831 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.3935 -DE/DX = 0.0 ! ! A2 A(2,1,12) 121.9596 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.6299 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.5709 -DE/DX = 0.0 ! ! A5 A(1,2,20) 109.0521 -DE/DX = 0.0 ! ! A6 A(1,2,21) 109.8468 -DE/DX = 0.0 ! ! A7 A(3,2,20) 109.7366 -DE/DX = 0.0 ! ! A8 A(3,2,21) 110.2967 -DE/DX = 0.0 ! ! A9 A(20,2,21) 101.3939 -DE/DX = 0.0 ! ! A10 A(2,3,4) 114.7824 -DE/DX = 0.0 ! ! A11 A(2,3,18) 105.8988 -DE/DX = 0.0 ! ! A12 A(2,3,19) 109.7975 -DE/DX = 0.0 ! ! A13 A(4,3,18) 109.4253 -DE/DX = 0.0 ! ! A14 A(4,3,19) 110.2429 -DE/DX = 0.0 ! ! A15 A(18,3,19) 106.2712 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.3752 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.4125 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.1767 -DE/DX = 0.0 ! ! A19 A(5,4,6) 108.0902 -DE/DX = 0.0 ! ! A20 A(5,4,7) 107.6937 -DE/DX = 0.0 ! ! A21 A(6,4,7) 107.9506 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.8648 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.4593 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.6759 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.0018 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.7993 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.1987 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.6208 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.2232 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.1556 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.2821 -DE/DX = 0.0 ! ! A32 A(10,11,14) 120.0028 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.7146 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.5992 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.8793 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.5122 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 128.7086 -DE/DX = 0.0 ! ! D2 D(8,1,2,20) -107.1452 -DE/DX = 0.0 ! ! D3 D(8,1,2,21) 3.1496 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) -49.7651 -DE/DX = 0.0 ! ! D5 D(12,1,2,20) 74.3811 -DE/DX = 0.0 ! ! D6 D(12,1,2,21) -175.3241 -DE/DX = 0.0 ! ! D7 D(2,1,8,9) -178.0777 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 1.9989 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.447 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.4764 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 178.1487 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -2.9668 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.3362 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 178.5483 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -171.3058 -DE/DX = 0.0 ! ! D16 D(1,2,3,18) -50.4828 -DE/DX = 0.0 ! ! D17 D(1,2,3,19) 63.8579 -DE/DX = 0.0 ! ! D18 D(20,2,3,4) 64.9057 -DE/DX = 0.0 ! ! D19 D(20,2,3,18) -174.2713 -DE/DX = 0.0 ! ! D20 D(20,2,3,19) -59.9306 -DE/DX = 0.0 ! ! D21 D(21,2,3,4) -45.9777 -DE/DX = 0.0 ! ! D22 D(21,2,3,18) 74.8453 -DE/DX = 0.0 ! ! D23 D(21,2,3,19) -170.814 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) 176.2072 -DE/DX = 0.0 ! ! D25 D(2,3,4,6) -63.6974 -DE/DX = 0.0 ! ! D26 D(2,3,4,7) 56.7629 -DE/DX = 0.0 ! ! D27 D(18,3,4,5) 57.3417 -DE/DX = 0.0 ! ! D28 D(18,3,4,6) 177.4371 -DE/DX = 0.0 ! ! D29 D(18,3,4,7) -62.1026 -DE/DX = 0.0 ! ! D30 D(19,3,4,5) -59.1907 -DE/DX = 0.0 ! ! D31 D(19,3,4,6) 60.9047 -DE/DX = 0.0 ! ! D32 D(19,3,4,7) -178.6351 -DE/DX = 0.0 ! ! D33 D(1,8,9,10) -0.2505 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) 179.9091 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.6727 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.1677 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) -0.0639 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.828 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.7758 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) 0.0118 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.1732 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.5905 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) 179.9374 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.1737 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) 0.0299 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -178.8586 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.7943 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 0.9058 -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 0.955450D+00 0.242851D+01 0.810064D+01 x 0.574237D+00 0.145956D+01 0.486858D+01 y -0.654785D+00 -0.166430D+01 -0.555150D+01 z -0.392928D+00 -0.998723D+00 -0.333138D+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 0.130215D+03 0.192958D+02 0.214695D+02 aniso 0.558195D+02 0.827160D+01 0.920339D+01 xx 0.110798D+03 0.164186D+02 0.182682D+02 yx 0.581934D+01 0.862337D+00 0.959479D+00 yy 0.115209D+03 0.170721D+02 0.189953D+02 zx -0.157894D+01 -0.233974D+00 -0.260332D+00 zy 0.104267D+02 0.154507D+01 0.171912D+01 zz 0.164637D+03 0.243967D+02 0.271449D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00709528 0.01176873 0.01346050 6 1.68707625 1.97210632 -1.13316461 6 4.36266485 2.07797109 -0.07189985 6 5.93325937 4.32543107 -0.97248850 1 7.77143382 4.33897201 -0.03513356 1 6.25293391 4.25294103 -3.00705934 1 4.99395359 6.11410929 -0.53886043 6 -2.38725279 0.71857937 0.90420087 6 -3.97599689 -1.03727033 2.04613405 6 -3.20437274 -3.53402900 2.30341971 6 -0.83805979 -4.26301718 1.41035184 6 0.74587099 -2.50704738 0.27538959 1 2.56650724 -3.10700554 -0.44215716 1 -0.22957581 -6.20955931 1.59362384 1 -4.43835329 -4.90823240 3.18693659 1 -5.81579549 -0.45238712 2.72836220 1 -3.00364077 2.66244419 0.69953472 1 4.15342113 2.16464343 1.98854824 1 5.34702138 0.30982017 -0.47932383 35 1.82015771 1.44426278 -4.94271320 1 0.79769940 3.82100934 -1.01040342 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.955450D+00 0.242851D+01 0.810064D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.955450D+00 0.242851D+01 0.810064D+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 0.130215D+03 0.192958D+02 0.214695D+02 aniso 0.558195D+02 0.827160D+01 0.920339D+01 xx 0.135394D+03 0.200634D+02 0.223235D+02 yx 0.153081D+02 0.226842D+01 0.252396D+01 yy 0.131410D+03 0.194730D+02 0.216666D+02 zx -0.217690D+02 -0.322583D+01 -0.358922D+01 zy -0.172025D+02 -0.254915D+01 -0.283631D+01 zz 0.123839D+03 0.183510D+02 0.204183D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\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 1\\0,1\C,-0.0 003302483,-0.010132499,-0.0009179488\C,-0.0007187174,-0.0247841795,1.4 983563024\C,1.3739223456,-0.0338040974,2.1567416747\C,1.3587831961,-0. 2581416089,3.6672958728\H,2.3785579701,-0.3189622841,4.0528325192\H,0. 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OLD HORSE! OLD HORSE! WHAT BROUGHT YOU HERE? FROM SACARAP' TO PORTLAND PIER I'VE CARTED STONE THIS MANY A YEAR; TILL, KILLED BY BLOWS AND SORE ABUSE, THEY SALTED ME DOWN FOR SAILORS' USE. THE SAILORS THEY DO ME DESPISE; THEY TURN ME OVER AND DAMN MY EYES; CUT OFF MY MEAT, AND SCRAPE MY BONES, AND PITCH ME OVER TO DAVY JONES. SAILORS' COMPLAINT ABOUT THE BEEF SERVED ON SHIPBOARD, CIRCA 1835. Job cpu time: 0 days 1 hours 18 minutes 13.1 seconds. Elapsed time: 0 days 0 hours 4 minutes 55.4 seconds. File lengths (MBytes): RWF= 266 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 10 20:59:53 2025.