Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/272945/Gau-183474.inp" -scrdir="/scratch/webmo-1704971/272945/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 183476. 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=(TS,NoEigenTest,NewEstmFC) freq ---------------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=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; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=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; 1/5=1,11=1,18=20,26=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 TS1 ----------------------------------- 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 1.49874 B2 1.54245 B3 1.53075 B4 1.09208 B5 1.09291 B6 1.09303 B7 1.39582 B8 1.39133 B9 1.38944 B10 1.39327 B11 1.39853 B12 1.08363 B13 1.08357 B14 1.08342 B15 1.0835 B16 1.08449 B17 1.09199 B18 1.08938 B19 2.0375 B20 1.08622 A1 116.69053 A2 111.98707 A3 110.71216 A4 111.11468 A5 111.35202 A6 119.56777 A7 120.84669 A8 120.01625 A9 119.63484 A10 118.61748 A11 119.76621 A12 119.74562 A13 120.21867 A14 120.1899 A15 119.69302 A16 109.3372 A17 109.65563 A18 109.14767 A19 109.29693 D1 -120.00014 D2 178.89801 D3 -61.3557 D4 59.11974 D5 130.70404 D6 -178.67606 D7 -0.41599 D8 0.04714 D9 0.50207 D10 178.80166 D11 179.7258 D12 -179.82949 D13 179.92071 D14 179.54896 D15 58.28565 D16 -58.19946 D17 -103.94957 D18 4.94653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4987 estimate D2E/DX2 ! ! R2 R(1,8) 1.3958 estimate D2E/DX2 ! ! R3 R(1,12) 1.3985 estimate D2E/DX2 ! ! R4 R(2,3) 1.5425 estimate D2E/DX2 ! ! R5 R(2,20) 2.0375 estimate D2E/DX2 ! ! R6 R(2,21) 1.0862 estimate D2E/DX2 ! ! R7 R(3,4) 1.5308 estimate D2E/DX2 ! ! R8 R(3,18) 1.092 estimate D2E/DX2 ! ! R9 R(3,19) 1.0894 estimate D2E/DX2 ! ! R10 R(4,5) 1.0921 estimate D2E/DX2 ! ! R11 R(4,6) 1.0929 estimate D2E/DX2 ! ! R12 R(4,7) 1.093 estimate D2E/DX2 ! ! R13 R(8,9) 1.3913 estimate D2E/DX2 ! ! R14 R(8,17) 1.0845 estimate D2E/DX2 ! ! R15 R(9,10) 1.3894 estimate D2E/DX2 ! ! R16 R(9,16) 1.0835 estimate D2E/DX2 ! ! R17 R(10,11) 1.3933 estimate D2E/DX2 ! ! R18 R(10,15) 1.0834 estimate D2E/DX2 ! ! R19 R(11,12) 1.3876 estimate D2E/DX2 ! ! R20 R(11,14) 1.0836 estimate D2E/DX2 ! ! R21 R(12,13) 1.0836 estimate D2E/DX2 ! ! A1 A(2,1,8) 119.5678 estimate D2E/DX2 ! ! A2 A(2,1,12) 121.8095 estimate D2E/DX2 ! ! A3 A(8,1,12) 118.6175 estimate D2E/DX2 ! ! A4 A(1,2,3) 116.6905 estimate D2E/DX2 ! ! A5 A(1,2,20) 109.1477 estimate D2E/DX2 ! ! A6 A(1,2,21) 109.2969 estimate D2E/DX2 ! ! A7 A(3,2,20) 109.9347 estimate D2E/DX2 ! ! A8 A(3,2,21) 110.1405 estimate D2E/DX2 ! ! A9 A(20,2,21) 100.3904 estimate D2E/DX2 ! ! A10 A(2,3,4) 111.9871 estimate D2E/DX2 ! ! A11 A(2,3,18) 108.7585 estimate D2E/DX2 ! ! A12 A(2,3,19) 110.3906 estimate D2E/DX2 ! ! A13 A(4,3,18) 109.3372 estimate D2E/DX2 ! ! A14 A(4,3,19) 109.6556 estimate D2E/DX2 ! ! A15 A(18,3,19) 106.5533 estimate D2E/DX2 ! ! A16 A(3,4,5) 110.7122 estimate D2E/DX2 ! ! A17 A(3,4,6) 111.1147 estimate D2E/DX2 ! ! A18 A(3,4,7) 111.352 estimate D2E/DX2 ! ! A19 A(5,4,6) 107.79 estimate D2E/DX2 ! ! A20 A(5,4,7) 107.6913 estimate D2E/DX2 ! ! A21 A(6,4,7) 108.0281 estimate D2E/DX2 ! ! A22 A(1,8,9) 120.8467 estimate D2E/DX2 ! ! A23 A(1,8,17) 119.4603 estimate D2E/DX2 ! ! A24 A(9,8,17) 119.693 estimate D2E/DX2 ! ! A25 A(8,9,10) 120.0163 estimate D2E/DX2 ! ! A26 A(8,9,16) 119.7937 estimate D2E/DX2 ! ! A27 A(10,9,16) 120.1899 estimate D2E/DX2 ! ! A28 A(9,10,11) 119.6348 estimate D2E/DX2 ! ! A29 A(9,10,15) 120.2187 estimate D2E/DX2 ! ! A30 A(11,10,15) 120.1464 estimate D2E/DX2 ! ! A31 A(10,11,12) 120.2454 estimate D2E/DX2 ! ! A32 A(10,11,14) 120.0089 estimate D2E/DX2 ! ! A33 A(12,11,14) 119.7456 estimate D2E/DX2 ! ! A34 A(1,12,11) 120.6374 estimate D2E/DX2 ! ! A35 A(1,12,13) 119.7662 estimate D2E/DX2 ! ! A36 A(11,12,13) 119.5893 estimate D2E/DX2 ! ! D1 D(8,1,2,3) 130.704 estimate D2E/DX2 ! ! D2 D(8,1,2,20) -103.9496 estimate D2E/DX2 ! ! D3 D(8,1,2,21) 4.9465 estimate D2E/DX2 ! ! D4 D(12,1,2,3) -48.447 estimate D2E/DX2 ! ! D5 D(12,1,2,20) 76.8994 estimate D2E/DX2 ! ! D6 D(12,1,2,21) -174.2045 estimate D2E/DX2 ! ! D7 D(2,1,8,9) -178.6761 estimate D2E/DX2 ! ! D8 D(2,1,8,17) 1.3589 estimate D2E/DX2 ! ! D9 D(12,1,8,9) 0.5021 estimate D2E/DX2 ! ! D10 D(12,1,8,17) -179.463 estimate D2E/DX2 ! ! D11 D(2,1,12,11) 178.9313 estimate D2E/DX2 ! ! D12 D(2,1,12,13) -2.0395 estimate D2E/DX2 ! ! D13 D(8,1,12,11) -0.2275 estimate D2E/DX2 ! ! D14 D(8,1,12,13) 178.8017 estimate D2E/DX2 ! ! D15 D(1,2,3,4) -120.0001 estimate D2E/DX2 ! ! D16 D(1,2,3,18) 0.9477 estimate D2E/DX2 ! ! D17 D(1,2,3,19) 117.5146 estimate D2E/DX2 ! ! D18 D(20,2,3,4) 115.0502 estimate D2E/DX2 ! ! D19 D(20,2,3,18) -124.0019 estimate D2E/DX2 ! ! D20 D(20,2,3,19) -7.435 estimate D2E/DX2 ! ! D21 D(21,2,3,4) 5.3342 estimate D2E/DX2 ! ! D22 D(21,2,3,18) 126.282 estimate D2E/DX2 ! ! D23 D(21,2,3,19) -117.151 estimate D2E/DX2 ! ! D24 D(2,3,4,5) 178.898 estimate D2E/DX2 ! ! D25 D(2,3,4,6) -61.3557 estimate D2E/DX2 ! ! D26 D(2,3,4,7) 59.1197 estimate D2E/DX2 ! ! D27 D(18,3,4,5) 58.2856 estimate D2E/DX2 ! ! D28 D(18,3,4,6) 178.0319 estimate D2E/DX2 ! ! D29 D(18,3,4,7) -61.4926 estimate D2E/DX2 ! ! D30 D(19,3,4,5) -58.1995 estimate D2E/DX2 ! ! D31 D(19,3,4,6) 61.5468 estimate D2E/DX2 ! ! D32 D(19,3,4,7) -177.9777 estimate D2E/DX2 ! ! D33 D(1,8,9,10) -0.416 estimate D2E/DX2 ! ! D34 D(1,8,9,16) 179.7099 estimate D2E/DX2 ! ! D35 D(17,8,9,10) 179.549 estimate D2E/DX2 ! ! D36 D(17,8,9,16) -0.3251 estimate D2E/DX2 ! ! D37 D(8,9,10,11) 0.0471 estimate D2E/DX2 ! ! D38 D(8,9,10,15) -179.8295 estimate D2E/DX2 ! ! D39 D(16,9,10,11) 179.9207 estimate D2E/DX2 ! ! D40 D(16,9,10,15) 0.0441 estimate D2E/DX2 ! ! D41 D(9,10,11,12) 0.2249 estimate D2E/DX2 ! ! D42 D(9,10,11,14) -179.6336 estimate D2E/DX2 ! ! D43 D(15,10,11,12) -179.8984 estimate D2E/DX2 ! ! D44 D(15,10,11,14) 0.2431 estimate D2E/DX2 ! ! D45 D(10,11,12,1) -0.133 estimate D2E/DX2 ! ! D46 D(10,11,12,13) -179.1639 estimate D2E/DX2 ! ! D47 D(14,11,12,1) 179.7258 estimate D2E/DX2 ! ! D48 D(14,11,12,13) 0.695 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. Search for a saddle point of order 1. 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 1.498744 3 6 0 1.378099 0.000000 2.191570 4 6 0 1.571359 -1.229253 3.083085 5 1 0 2.559761 -1.218094 3.547394 6 1 0 0.827016 -1.256499 3.882878 7 1 0 1.484670 -2.155098 2.508614 8 6 0 -0.791745 -0.920357 -0.688774 9 6 0 -0.791177 -0.962017 -2.079476 10 6 0 -0.002312 -0.074614 -2.801110 11 6 0 0.786243 0.853460 -2.124303 12 6 0 0.788333 0.889388 -0.737159 13 1 0 1.395206 1.624525 -0.221859 14 1 0 1.399218 1.552273 -2.681120 15 1 0 -0.001463 -0.102337 -3.884171 16 1 0 -1.408834 -1.686599 -2.596632 17 1 0 -1.415046 -1.610570 -0.130908 18 1 0 2.156217 0.017102 1.425616 19 1 0 1.505327 0.905625 2.783525 20 35 0 -1.113518 1.569981 2.167051 21 1 0 -0.599078 -0.831941 1.857700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498744 0.000000 3 C 2.588849 1.542454 0.000000 4 C 3.672281 2.547620 1.530755 0.000000 5 H 4.540940 3.497584 2.172173 1.092083 0.000000 6 H 4.164071 2.819014 2.177844 1.092913 1.765342 7 H 3.625167 2.805090 2.180899 1.093033 1.764330 8 C 1.395825 2.501830 3.721782 4.461681 5.409839 9 C 2.423975 3.788812 4.886008 5.683751 6.554084 10 C 2.802105 4.300502 5.180537 6.199467 6.940841 11 C 2.420586 3.804345 4.439082 5.663126 6.293238 12 C 1.398529 2.532142 3.117096 4.438021 5.092821 13 H 2.152882 2.747027 2.909298 4.370096 4.862503 14 H 3.399378 4.673182 5.114011 6.402545 6.914925 15 H 3.885519 5.383888 6.231235 7.230931 7.939328 16 H 3.401753 4.647745 5.791243 6.430389 7.329276 17 H 2.147889 2.692964 3.973600 4.403836 5.429828 18 H 2.584946 2.157525 1.091992 2.154684 2.488071 19 H 3.291531 2.176426 1.089382 2.156802 2.491085 20 Br 2.898426 2.037497 2.945097 3.985397 4.813697 21 H 2.121808 1.086218 2.170904 2.523930 3.603116 6 7 8 9 10 6 H 0.000000 7 H 1.768782 0.000000 8 C 4.861417 4.114601 0.000000 9 C 6.185057 5.258659 1.391326 0.000000 10 C 6.838153 5.893446 2.408413 1.389442 0.000000 11 C 6.367089 5.568047 2.774386 2.405456 1.393272 12 C 5.094219 4.504312 2.402949 2.779274 2.411289 13 H 5.046980 4.663587 3.387800 3.862798 3.390083 14 H 7.162590 6.378499 3.857936 3.388431 2.150685 15 H 7.895918 6.876781 3.391794 2.149330 1.083415 16 H 6.867901 5.886883 2.146590 1.083499 2.149096 17 H 4.611148 3.958780 1.084487 2.146334 3.388947 18 H 3.070338 2.518395 3.746993 4.683105 4.746881 19 H 2.518623 3.073113 4.546164 5.693048 5.867026 20 Br 3.833891 4.554498 3.802769 4.954584 5.349963 21 H 2.513034 2.552732 2.555282 3.944005 4.757540 11 12 13 14 15 11 C 0.000000 12 C 1.387611 0.000000 13 H 2.141184 1.083631 0.000000 14 H 1.083570 2.142798 2.460326 0.000000 15 H 2.152014 3.392783 4.283137 2.479309 0.000000 16 H 3.390185 3.862757 4.946284 4.287492 2.479583 17 H 3.858852 3.387065 4.286214 4.942393 4.284853 18 H 3.895928 2.703625 2.424278 4.449167 5.732686 19 H 4.960502 3.592988 3.092132 5.503796 6.909745 20 Br 4.747443 3.537609 3.464616 5.460671 6.375782 21 H 4.540489 3.408984 3.786286 5.502595 5.818809 16 17 18 19 20 16 H 0.000000 17 H 2.466904 0.000000 18 H 5.638321 4.222086 0.000000 19 H 6.645152 4.832570 1.748442 0.000000 20 Br 5.777993 3.935408 3.694905 2.771238 0.000000 21 H 4.607300 2.286182 2.915342 2.881806 2.475798 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 -0.797261 0.254188 -0.119795 2 6 0 0.670303 0.515131 -0.275997 3 6 0 1.279725 1.607341 0.626691 4 6 0 1.901290 2.743907 -0.188836 5 1 0 2.308652 3.513915 0.469790 6 1 0 2.716350 2.377114 -0.817804 7 1 0 1.161047 3.219275 -0.837517 8 6 0 -1.613053 0.208806 -1.251498 9 6 0 -2.983043 -0.004286 -1.135277 10 6 0 -3.554653 -0.183842 0.118346 11 6 0 -2.748900 -0.148098 1.254433 12 6 0 -1.383655 0.070189 1.136457 13 1 0 -0.764895 0.082366 2.025975 14 1 0 -3.187402 -0.293310 2.234614 15 1 0 -4.620675 -0.352753 0.212445 16 1 0 -3.601006 -0.031645 -2.024852 17 1 0 -1.171317 0.341008 -2.233080 18 1 0 0.494115 2.010812 1.268933 19 1 0 2.031083 1.177499 1.288092 20 35 0 1.689181 -1.232900 -0.035856 21 1 0 0.888184 0.727216 -1.318790 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3461520 0.5792968 0.4824496 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 737.5882149396 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= 2.07D-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) = -2923.83155821 A.U. after 14 cycles NFock= 14 Conv=0.49D-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 -- -482.79753 -62.45191 -56.27164 -56.26786 -56.26782 Alpha occ. eigenvalues -- -10.23967 -10.19569 -10.18519 -10.18419 -10.18411 Alpha occ. eigenvalues -- -10.18382 -10.18344 -10.18317 -10.17111 -8.67018 Alpha occ. eigenvalues -- -6.50088 -6.48882 -6.48875 -2.61116 -2.60779 Alpha occ. eigenvalues -- -2.60775 -2.59815 -2.59814 -0.87838 -0.82934 Alpha occ. eigenvalues -- -0.76601 -0.76022 -0.75295 -0.67689 -0.63131 Alpha occ. eigenvalues -- -0.61510 -0.58291 -0.52905 -0.48234 -0.47108 Alpha occ. eigenvalues -- -0.46411 -0.44769 -0.43522 -0.42006 -0.40383 Alpha occ. eigenvalues -- -0.39226 -0.37196 -0.36738 -0.35618 -0.35475 Alpha occ. eigenvalues -- -0.33900 -0.28051 -0.27500 -0.26669 -0.25555 Alpha virt. eigenvalues -- -0.05379 -0.02425 -0.00359 0.00229 0.01072 Alpha virt. eigenvalues -- 0.01348 0.02405 0.03261 0.03324 0.04243 Alpha virt. eigenvalues -- 0.04868 0.05539 0.05905 0.06282 0.07070 Alpha virt. eigenvalues -- 0.07800 0.08375 0.08743 0.09332 0.09783 Alpha virt. eigenvalues -- 0.10044 0.10423 0.11611 0.11908 0.12566 Alpha virt. eigenvalues -- 0.13513 0.14076 0.14713 0.14918 0.15406 Alpha virt. eigenvalues -- 0.15918 0.16166 0.17094 0.17718 0.17964 Alpha virt. eigenvalues -- 0.18848 0.19604 0.19664 0.19837 0.20249 Alpha virt. eigenvalues -- 0.20665 0.21029 0.21635 0.22210 0.22517 Alpha virt. eigenvalues -- 0.22813 0.23407 0.23879 0.24154 0.24682 Alpha virt. eigenvalues -- 0.25202 0.25932 0.27220 0.28420 0.28773 Alpha virt. eigenvalues -- 0.29063 0.30411 0.31610 0.32651 0.32765 Alpha virt. eigenvalues -- 0.33307 0.35150 0.36414 0.38184 0.39695 Alpha virt. eigenvalues -- 0.40145 0.40940 0.41687 0.42622 0.44787 Alpha virt. eigenvalues -- 0.44958 0.47862 0.48546 0.49394 0.50589 Alpha virt. eigenvalues -- 0.51221 0.51489 0.52020 0.52809 0.53024 Alpha virt. eigenvalues -- 0.54366 0.54641 0.55568 0.56588 0.56984 Alpha virt. eigenvalues -- 0.58311 0.58767 0.61137 0.61870 0.62441 Alpha virt. eigenvalues -- 0.62796 0.63471 0.63743 0.64110 0.64220 Alpha virt. eigenvalues -- 0.65632 0.66811 0.67419 0.67637 0.68298 Alpha virt. eigenvalues -- 0.69400 0.70777 0.70984 0.72680 0.74315 Alpha virt. eigenvalues -- 0.75080 0.76053 0.77195 0.77750 0.78719 Alpha virt. eigenvalues -- 0.79025 0.80372 0.81059 0.81479 0.81966 Alpha virt. eigenvalues -- 0.83117 0.84116 0.85104 0.85839 0.87159 Alpha virt. eigenvalues -- 0.89577 0.92715 0.94165 0.97406 0.98026 Alpha virt. eigenvalues -- 1.00439 1.02893 1.04926 1.07005 1.07885 Alpha virt. eigenvalues -- 1.10451 1.11055 1.14903 1.15785 1.17628 Alpha virt. eigenvalues -- 1.19023 1.20936 1.22274 1.22796 1.24580 Alpha virt. eigenvalues -- 1.25588 1.27632 1.29889 1.31536 1.31680 Alpha virt. eigenvalues -- 1.32854 1.33480 1.34951 1.35988 1.36989 Alpha virt. eigenvalues -- 1.38071 1.40519 1.40753 1.45234 1.46944 Alpha virt. eigenvalues -- 1.49017 1.50869 1.52748 1.55415 1.57118 Alpha virt. eigenvalues -- 1.60509 1.61373 1.62646 1.67117 1.70026 Alpha virt. eigenvalues -- 1.73542 1.75159 1.76902 1.77671 1.77868 Alpha virt. eigenvalues -- 1.84799 1.88416 1.91548 1.91966 1.92957 Alpha virt. eigenvalues -- 1.95057 1.97754 1.97967 1.98829 2.00239 Alpha virt. eigenvalues -- 2.03644 2.05194 2.09993 2.13163 2.14960 Alpha virt. eigenvalues -- 2.16145 2.18241 2.19244 2.21817 2.24793 Alpha virt. eigenvalues -- 2.28472 2.31597 2.32932 2.33536 2.34735 Alpha virt. eigenvalues -- 2.35998 2.37866 2.38614 2.46929 2.49130 Alpha virt. eigenvalues -- 2.52327 2.58870 2.64382 2.65699 2.65919 Alpha virt. eigenvalues -- 2.67005 2.68648 2.72845 2.74332 2.75329 Alpha virt. eigenvalues -- 2.75803 2.76833 2.80472 2.83363 2.83721 Alpha virt. eigenvalues -- 2.84053 2.85323 2.89160 2.91116 2.93987 Alpha virt. eigenvalues -- 2.96538 2.98079 3.03978 3.06998 3.10195 Alpha virt. eigenvalues -- 3.10944 3.12031 3.16521 3.17095 3.20211 Alpha virt. eigenvalues -- 3.23743 3.25115 3.25923 3.26977 3.29498 Alpha virt. eigenvalues -- 3.29540 3.30344 3.31181 3.33177 3.33376 Alpha virt. eigenvalues -- 3.35265 3.39987 3.41068 3.42002 3.43932 Alpha virt. eigenvalues -- 3.46004 3.47979 3.49336 3.51253 3.53535 Alpha virt. eigenvalues -- 3.54951 3.56563 3.57718 3.58242 3.59838 Alpha virt. eigenvalues -- 3.60467 3.61412 3.62245 3.65919 3.66017 Alpha virt. eigenvalues -- 3.68046 3.70108 3.74557 3.75356 3.77194 Alpha virt. eigenvalues -- 3.80519 3.83607 3.84247 3.88408 3.89828 Alpha virt. eigenvalues -- 3.93424 3.94002 3.95757 3.96579 3.98492 Alpha virt. eigenvalues -- 4.08631 4.12425 4.21853 4.22427 4.23453 Alpha virt. eigenvalues -- 4.28508 4.38254 4.51490 4.53488 4.58893 Alpha virt. eigenvalues -- 4.66924 4.82245 4.90396 5.29359 6.26679 Alpha virt. eigenvalues -- 6.26977 6.35115 6.39024 6.41040 6.93849 Alpha virt. eigenvalues -- 7.63468 7.66872 7.78421 23.64829 23.86408 Alpha virt. eigenvalues -- 23.95000 23.99982 24.01680 24.04245 24.09058 Alpha virt. eigenvalues -- 24.10485 24.14296 48.13717 289.84239 289.87512 Alpha virt. eigenvalues -- 290.019031020.97672 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.965699 -2.824415 0.003218 0.163296 -0.003387 0.000152 2 C -2.824415 7.901006 -0.166594 -0.106676 0.020885 -0.009484 3 C 0.003218 -0.166594 5.460836 0.036269 -0.042101 -0.064528 4 C 0.163296 -0.106676 0.036269 5.322030 0.402242 0.444219 5 H -0.003387 0.020885 -0.042101 0.402242 0.565916 -0.027119 6 H 0.000152 -0.009484 -0.064528 0.444219 -0.027119 0.553770 7 H 0.009102 -0.010596 -0.028473 0.409638 -0.028102 -0.033154 8 C -2.031350 0.400026 -0.081706 0.050295 -0.000959 -0.000367 9 C 0.614049 -0.335436 -0.051722 0.006648 0.000030 0.000399 10 C -0.954900 0.081678 0.033249 -0.000836 0.000015 -0.000039 11 C 0.275529 -0.389217 0.055703 -0.045172 0.000229 -0.000325 12 C -0.941931 0.857632 0.300666 -0.085237 0.001872 -0.000797 13 H -0.039114 -0.011619 -0.000721 0.003317 0.000029 0.000003 14 H 0.035926 0.001516 -0.000535 0.000062 0.000000 -0.000000 15 H -0.004777 0.002545 -0.000097 -0.000010 -0.000000 0.000000 16 H 0.019002 0.001273 0.000221 0.000031 0.000000 0.000000 17 H -0.093680 0.008043 -0.005223 0.000616 0.000002 0.000030 18 H -0.053887 -0.049856 0.433247 -0.034773 -0.004760 0.007469 19 H 0.047378 -0.062977 0.434311 -0.035608 -0.004736 -0.006350 20 Br -0.322213 0.337889 -0.073035 -0.018107 -0.000927 0.002034 21 H -0.195775 0.493738 -0.108395 0.023850 0.000285 0.003129 7 8 9 10 11 12 1 C 0.009102 -2.031350 0.614049 -0.954900 0.275529 -0.941931 2 C -0.010596 0.400026 -0.335436 0.081678 -0.389217 0.857632 3 C -0.028473 -0.081706 -0.051722 0.033249 0.055703 0.300666 4 C 0.409638 0.050295 0.006648 -0.000836 -0.045172 -0.085237 5 H -0.028102 -0.000959 0.000030 0.000015 0.000229 0.001872 6 H -0.033154 -0.000367 0.000399 -0.000039 -0.000325 -0.000797 7 H 0.565407 -0.018017 -0.002123 -0.000502 0.003019 0.011729 8 C -0.018017 11.243814 -0.490771 0.684900 -1.386754 -2.607153 9 C -0.002123 -0.490771 5.890364 0.123703 0.521725 -0.466030 10 C -0.000502 0.684900 0.123703 5.416221 0.213758 0.150241 11 C 0.003019 -1.386754 0.521725 0.213758 6.577180 0.147873 12 C 0.011729 -2.607153 -0.466030 0.150241 0.147873 8.866875 13 H -0.000020 0.031542 -0.011730 0.024060 -0.101972 0.444000 14 H -0.000000 -0.004835 0.024320 -0.075847 0.426632 -0.071684 15 H -0.000000 0.029225 -0.074158 0.430879 -0.079203 0.032189 16 H -0.000002 -0.046745 0.411469 -0.063618 0.021324 -0.006585 17 H -0.000021 0.433070 -0.031728 0.023638 -0.004822 -0.002349 18 H -0.006744 -0.003860 -0.000748 0.002885 -0.009242 0.047185 19 H 0.007034 -0.004021 0.001273 -0.001402 0.000578 -0.020993 20 Br 0.000683 0.009576 -0.020438 0.013395 0.011120 0.177674 21 H -0.000762 0.184498 0.026887 0.003830 -0.020831 -0.100059 13 14 15 16 17 18 1 C -0.039114 0.035926 -0.004777 0.019002 -0.093680 -0.053887 2 C -0.011619 0.001516 0.002545 0.001273 0.008043 -0.049856 3 C -0.000721 -0.000535 -0.000097 0.000221 -0.005223 0.433247 4 C 0.003317 0.000062 -0.000010 0.000031 0.000616 -0.034773 5 H 0.000029 0.000000 -0.000000 0.000000 0.000002 -0.004760 6 H 0.000003 -0.000000 0.000000 0.000000 0.000030 0.007469 7 H -0.000020 -0.000000 -0.000000 -0.000002 -0.000021 -0.006744 8 C 0.031542 -0.004835 0.029225 -0.046745 0.433070 -0.003860 9 C -0.011730 0.024320 -0.074158 0.411469 -0.031728 -0.000748 10 C 0.024060 -0.075847 0.430879 -0.063618 0.023638 0.002885 11 C -0.101972 0.426632 -0.079203 0.021324 -0.004822 -0.009242 12 C 0.444000 -0.071684 0.032189 -0.006585 -0.002349 0.047185 13 H 0.569922 -0.005836 -0.000425 0.000101 -0.000418 0.000621 14 H -0.005836 0.588826 -0.005527 -0.000415 0.000103 0.000089 15 H -0.000425 -0.005527 0.589280 -0.005710 -0.000415 -0.000002 16 H 0.000101 -0.000415 -0.005710 0.589187 -0.006211 0.000004 17 H -0.000418 0.000103 -0.000415 -0.006211 0.587225 0.000209 18 H 0.000621 0.000089 -0.000002 0.000004 0.000209 0.587486 19 H -0.000457 -0.000002 0.000000 -0.000001 -0.000002 -0.038409 20 Br -0.000092 0.000230 -0.000149 0.000026 0.000924 0.008154 21 H -0.000072 0.000027 -0.000005 -0.000093 0.008255 0.004986 19 20 21 1 C 0.047378 -0.322213 -0.195775 2 C -0.062977 0.337889 0.493738 3 C 0.434311 -0.073035 -0.108395 4 C -0.035608 -0.018107 0.023850 5 H -0.004736 -0.000927 0.000285 6 H -0.006350 0.002034 0.003129 7 H 0.007034 0.000683 -0.000762 8 C -0.004021 0.009576 0.184498 9 C 0.001273 -0.020438 0.026887 10 C -0.001402 0.013395 0.003830 11 C 0.000578 0.011120 -0.020831 12 C -0.020993 0.177674 -0.100059 13 H -0.000457 -0.000092 -0.000072 14 H -0.000002 0.000230 0.000027 15 H 0.000000 -0.000149 -0.000005 16 H -0.000001 0.000026 -0.000093 17 H -0.000002 0.000924 0.008255 18 H -0.038409 0.008154 0.004986 19 H 0.558526 -0.001761 0.003238 20 Br -0.001761 35.019032 -0.035899 21 H 0.003238 -0.035899 0.588600 Mulliken charges: 1 1 C 1.332079 2 C -0.139362 3 C -0.134588 4 C -0.536094 5 H 0.120584 6 H 0.130956 7 H 0.121904 8 C -0.390408 9 C -0.135983 10 C -0.105307 11 C -0.217134 12 C -0.735117 13 H 0.098882 14 H 0.086951 15 H 0.086362 16 H 0.086741 17 H 0.082754 18 H 0.109947 19 H 0.124379 20 Br -0.108114 21 H 0.120566 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.332079 2 C -0.018796 3 C 0.099739 4 C -0.162650 8 C -0.307654 9 C -0.049241 10 C -0.018945 11 C -0.130183 12 C -0.636235 20 Br -0.108114 Electronic spatial extent (au): = 2370.8186 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4032 Y= 2.0469 Z= 0.0028 Tot= 2.4817 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.0145 YY= -76.6923 ZZ= -69.3147 XY= 4.0767 XZ= 0.3505 YZ= -0.5053 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3260 YY= -4.3518 ZZ= 3.0258 XY= 4.0767 XZ= 0.3505 YZ= -0.5053 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.1256 YYY= -36.7391 ZZZ= -1.4540 XYY= 30.0978 XXY= -15.1252 XXZ= 0.6692 XZZ= 10.0787 YZZ= -10.8598 YYZ= 1.8657 XYZ= 1.6446 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1819.2783 YYYY= -742.6918 ZZZZ= -363.0345 XXXY= -33.9111 XXXZ= 2.9238 YYYX= -69.0837 YYYZ= 7.0051 ZZZX= -1.2842 ZZZY= -2.0620 XXYY= -466.1907 XXZZ= -362.0483 YYZZ= -195.9789 XXYZ= -2.5217 YYXZ= 4.4671 ZZXY= -15.8146 N-N= 7.375882149396D+02 E-N=-8.439182153219D+03 KE= 2.919408487671D+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 -0.000003189 0.000506056 0.000008628 2 6 -0.000067765 -0.000641319 0.000137203 3 6 0.000260808 -0.000103077 -0.000517304 4 6 -0.000188975 0.000235204 0.000375075 5 1 0.000000245 0.000000865 -0.000002041 6 1 0.000001795 -0.000004691 -0.000000605 7 1 0.000001244 0.000000794 0.000003346 8 6 0.000009324 -0.000007059 0.000008191 9 6 -0.000003054 -0.000003868 0.000002212 10 6 0.000002887 0.000002047 0.000000313 11 6 -0.000004816 0.000004662 -0.000007863 12 6 -0.000000449 0.000009466 0.000001062 13 1 -0.000001546 0.000001430 -0.000003092 14 1 0.000001183 -0.000001930 0.000000454 15 1 -0.000000632 -0.000000711 -0.000000328 16 1 -0.000000524 -0.000000454 -0.000000330 17 1 -0.000001532 -0.000003807 -0.000006262 18 1 -0.000003644 -0.000003305 0.000004453 19 1 0.000002074 -0.000004041 0.000004874 20 35 0.000000931 0.000005152 -0.000004674 21 1 -0.000004365 0.000008588 -0.000003312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000641319 RMS 0.000141962 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000449130 RMS 0.000074069 Search for a saddle point. Step number 1 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00359 0.00783 0.01582 0.02136 Eigenvalues --- 0.02171 0.02180 0.02196 0.02202 0.02211 Eigenvalues --- 0.02217 0.02225 0.03527 0.04173 0.04799 Eigenvalues --- 0.05331 0.05469 0.05546 0.08196 0.11281 Eigenvalues --- 0.12112 0.12898 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18895 0.21890 0.22000 0.22000 0.23211 Eigenvalues --- 0.23473 0.24997 0.28303 0.29354 0.32509 Eigenvalues --- 0.34464 0.34478 0.34573 0.34583 0.34884 Eigenvalues --- 0.35253 0.35458 0.35559 0.35566 0.35575 Eigenvalues --- 0.35585 0.42397 0.42532 0.46332 0.46565 Eigenvalues --- 0.47169 0.47524 Eigenvectors required to have negative eigenvalues: D22 D19 D16 D23 D21 1 0.33333 0.33333 0.33333 0.33333 0.33333 D20 D18 D17 D15 D4 1 0.33333 0.33333 0.33333 0.33333 -0.00000 RFO step: Lambda0=2.375913377D-03 Lambda=-8.89927890D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00223768 RMS(Int)= 0.00000493 Iteration 2 RMS(Cart)= 0.00000566 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83222 -0.00000 0.00000 -0.00001 -0.00001 2.83221 R2 2.63773 0.00000 0.00000 0.00001 0.00001 2.63774 R3 2.64284 0.00001 0.00000 0.00002 0.00002 2.64286 R4 2.91482 0.00001 0.00000 0.00002 0.00002 2.91484 R5 3.85031 0.00000 0.00000 0.00001 0.00001 3.85033 R6 2.05265 -0.00001 0.00000 -0.00001 -0.00001 2.05264 R7 2.89271 0.00001 0.00000 0.00003 0.00003 2.89274 R8 2.06357 -0.00001 0.00000 -0.00002 -0.00002 2.06355 R9 2.05863 -0.00000 0.00000 -0.00000 -0.00000 2.05863 R10 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R11 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R12 2.06553 -0.00000 0.00000 -0.00001 -0.00001 2.06553 R13 2.62923 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R14 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 R15 2.62567 0.00000 0.00000 0.00001 0.00001 2.62567 R16 2.04752 0.00000 0.00000 0.00000 0.00000 2.04752 R17 2.63290 -0.00000 0.00000 -0.00000 -0.00000 2.63290 R18 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R19 2.62220 0.00001 0.00000 0.00001 0.00001 2.62222 R20 2.04765 -0.00000 0.00000 -0.00000 -0.00000 2.04765 R21 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04776 A1 2.08685 -0.00001 0.00000 -0.00003 -0.00003 2.08682 A2 2.12598 0.00001 0.00000 0.00004 0.00004 2.12601 A3 2.07027 -0.00000 0.00000 -0.00001 -0.00001 2.07026 A4 2.03663 0.00001 0.00000 -0.00025 -0.00026 2.03638 A5 1.90499 -0.00018 0.00000 -0.00250 -0.00251 1.90248 A6 1.90759 0.00016 0.00000 0.00298 0.00297 1.91057 A7 1.91872 -0.00001 0.00000 -0.00152 -0.00153 1.91720 A8 1.92231 0.00001 0.00000 0.00161 0.00161 1.92392 A9 1.75214 0.00000 0.00000 -0.00034 -0.00033 1.75181 A10 1.95454 -0.00000 0.00000 -0.00005 -0.00005 1.95449 A11 1.89819 -0.00000 0.00000 0.00170 0.00170 1.89989 A12 1.92668 0.00001 0.00000 -0.00161 -0.00162 1.92506 A13 1.90829 0.00018 0.00000 0.00321 0.00321 1.91151 A14 1.91385 -0.00018 0.00000 -0.00323 -0.00323 1.91062 A15 1.85971 0.00000 0.00000 0.00009 0.00009 1.85980 A16 1.93229 -0.00000 0.00000 -0.00003 -0.00003 1.93226 A17 1.93932 0.00001 0.00000 0.00005 0.00005 1.93937 A18 1.94346 0.00000 0.00000 0.00001 0.00001 1.94347 A19 1.88129 -0.00000 0.00000 0.00000 0.00000 1.88129 A20 1.87957 -0.00000 0.00000 -0.00002 -0.00002 1.87955 A21 1.88545 -0.00000 0.00000 -0.00002 -0.00002 1.88543 A22 2.10917 0.00000 0.00000 0.00000 0.00000 2.10917 A23 2.08498 0.00001 0.00000 0.00005 0.00005 2.08502 A24 2.08904 -0.00001 0.00000 -0.00005 -0.00005 2.08899 A25 2.09468 0.00000 0.00000 0.00000 0.00000 2.09468 A26 2.09079 -0.00000 0.00000 0.00000 0.00000 2.09079 A27 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A28 2.08802 0.00000 0.00000 0.00000 0.00000 2.08803 A29 2.09821 -0.00000 0.00000 -0.00001 -0.00001 2.09821 A30 2.09695 -0.00000 0.00000 0.00000 0.00000 2.09695 A31 2.09868 -0.00000 0.00000 -0.00000 -0.00000 2.09868 A32 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A33 2.08996 -0.00000 0.00000 -0.00000 -0.00000 2.08995 A34 2.10552 -0.00000 0.00000 -0.00000 -0.00000 2.10552 A35 2.09031 0.00000 0.00000 0.00002 0.00002 2.09033 A36 2.08723 -0.00000 0.00000 -0.00002 -0.00002 2.08721 D1 2.28122 0.00010 0.00000 0.00171 0.00171 2.28293 D2 -1.81426 -0.00006 0.00000 -0.00273 -0.00272 -1.81699 D3 0.08633 -0.00007 0.00000 -0.00289 -0.00289 0.08344 D4 -0.84556 0.00009 0.00000 0.00167 0.00167 -0.84389 D5 1.34215 -0.00006 0.00000 -0.00277 -0.00277 1.33938 D6 -3.04044 -0.00007 0.00000 -0.00294 -0.00294 -3.04338 D7 -3.11849 -0.00000 0.00000 -0.00006 -0.00006 -3.11854 D8 0.02372 -0.00000 0.00000 -0.00007 -0.00007 0.02365 D9 0.00876 -0.00000 0.00000 -0.00002 -0.00002 0.00875 D10 -3.13222 -0.00000 0.00000 -0.00003 -0.00003 -3.13225 D11 3.12294 0.00000 0.00000 0.00010 0.00010 3.12304 D12 -0.03560 -0.00000 0.00000 0.00000 0.00000 -0.03560 D13 -0.00397 0.00000 0.00000 0.00006 0.00006 -0.00391 D14 3.12068 -0.00000 0.00000 -0.00004 -0.00004 3.12063 D15 -2.09440 -0.00045 0.00000 -0.00186 -0.00186 -2.09626 D16 0.01654 -0.00023 0.00000 0.00328 0.00328 0.01983 D17 2.05102 -0.00022 0.00000 0.00347 0.00347 2.05449 D18 2.00801 -0.00021 0.00000 0.00309 0.00309 2.01110 D19 -2.16424 0.00001 0.00000 0.00824 0.00824 -2.15600 D20 -0.12976 0.00002 0.00000 0.00843 0.00842 -0.12134 D21 0.09310 -0.00021 0.00000 0.00345 0.00345 0.09655 D22 2.20404 0.00001 0.00000 0.00860 0.00860 2.21263 D23 -2.04467 0.00001 0.00000 0.00878 0.00878 -2.03589 D24 3.12236 0.00008 0.00000 0.00294 0.00294 3.12530 D25 -1.07086 0.00008 0.00000 0.00296 0.00296 -1.06789 D26 1.03183 0.00008 0.00000 0.00298 0.00298 1.03482 D27 1.01728 -0.00004 0.00000 -0.00134 -0.00134 1.01594 D28 3.10724 -0.00004 0.00000 -0.00132 -0.00132 3.10592 D29 -1.07325 -0.00004 0.00000 -0.00130 -0.00130 -1.07455 D30 -1.01577 -0.00004 0.00000 -0.00145 -0.00145 -1.01722 D31 1.07419 -0.00004 0.00000 -0.00143 -0.00143 1.07277 D32 -3.10630 -0.00004 0.00000 -0.00141 -0.00141 -3.10771 D33 -0.00726 -0.00000 0.00000 -0.00002 -0.00002 -0.00728 D34 3.13653 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D35 3.13372 -0.00000 0.00000 -0.00001 -0.00001 3.13372 D36 -0.00567 0.00000 0.00000 0.00001 0.00001 -0.00567 D37 0.00082 0.00000 0.00000 0.00001 0.00001 0.00083 D38 -3.13862 0.00000 0.00000 0.00001 0.00001 -3.13861 D39 3.14021 -0.00000 0.00000 -0.00001 -0.00001 3.14020 D40 0.00077 -0.00000 0.00000 -0.00000 -0.00000 0.00077 D41 0.00392 0.00000 0.00000 0.00003 0.00003 0.00396 D42 -3.13520 -0.00000 0.00000 -0.00003 -0.00003 -3.13523 D43 -3.13982 0.00000 0.00000 0.00003 0.00003 -3.13979 D44 0.00424 -0.00000 0.00000 -0.00003 -0.00003 0.00421 D45 -0.00232 -0.00000 0.00000 -0.00007 -0.00007 -0.00239 D46 -3.12700 0.00000 0.00000 0.00003 0.00003 -3.12697 D47 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D48 0.01213 0.00000 0.00000 0.00010 0.00010 0.01223 Item Value Threshold Converged? Maximum Force 0.000449 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.007866 0.001800 NO RMS Displacement 0.002236 0.001200 NO Predicted change in Energy= 2.253103D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000134 -0.001253 -0.000220 2 6 0 0.000018 -0.002190 1.498519 3 6 0 1.378374 -0.000908 2.190857 4 6 0 1.572384 -1.229196 3.083567 5 1 0 2.559820 -1.215651 3.549861 6 1 0 0.826486 -1.257538 3.881869 7 1 0 1.488833 -2.155591 2.509526 8 6 0 -0.792394 -0.920829 -0.689455 9 6 0 -0.792067 -0.961607 -2.080182 10 6 0 -0.002945 -0.074077 -2.801386 11 6 0 0.786118 0.853232 -2.124126 12 6 0 0.788490 0.888250 -0.736952 13 1 0 1.395743 1.622827 -0.221305 14 1 0 1.399319 1.552117 -2.680601 15 1 0 -0.002296 -0.101115 -3.884464 16 1 0 -1.410122 -1.685593 -2.597699 17 1 0 -1.415916 -1.611151 -0.131972 18 1 0 2.157457 0.021025 1.426019 19 1 0 1.501675 0.903399 2.785649 20 35 0 -1.109383 1.572289 2.163101 21 1 0 -0.601181 -0.831466 1.860062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498739 0.000000 3 C 2.588649 1.542465 0.000000 4 C 3.672928 2.547598 1.530772 0.000000 5 H 4.542158 3.497582 2.172166 1.092082 0.000000 6 H 4.163192 2.817678 2.177894 1.092910 1.765341 7 H 3.627260 2.806393 2.180920 1.093030 1.764313 8 C 1.395830 2.501808 3.722188 4.463515 5.412583 9 C 2.423980 3.788797 4.886260 5.685644 6.557216 10 C 2.802114 4.300507 5.180336 6.200697 6.943291 11 C 2.420601 3.804373 4.438400 5.663460 6.294475 12 C 1.398541 2.532173 3.116188 4.437841 5.093209 13 H 2.152902 2.747094 2.907807 4.368915 4.861453 14 H 3.399393 4.673217 5.113064 6.402444 6.915632 15 H 3.885528 5.383892 6.231036 7.232264 7.942029 16 H 3.401759 4.647724 5.791731 6.432762 7.333061 17 H 2.147922 2.692977 3.974478 4.406305 5.433120 18 H 2.586475 2.158782 1.091983 2.157042 2.490375 19 H 3.291640 2.175263 1.089381 2.154464 2.488787 20 Br 2.895933 2.037505 2.943579 3.985907 4.812356 21 H 2.123949 1.086210 2.172071 2.525776 3.604851 6 7 8 9 10 6 H 0.000000 7 H 1.768765 0.000000 8 C 4.861188 4.118508 0.000000 9 C 6.184930 5.262464 1.391326 0.000000 10 C 6.837722 5.896091 2.408417 1.389445 0.000000 11 C 6.366235 5.569340 2.774396 2.405460 1.393271 12 C 5.093070 4.505005 2.402960 2.779281 2.411293 13 H 5.045453 4.662891 3.387816 3.862802 3.390078 14 H 7.161587 6.379070 3.857944 3.388434 2.150684 15 H 7.895577 6.879495 3.391795 2.149330 1.083416 16 H 6.868075 5.891399 2.146590 1.083500 2.149097 17 H 4.611327 3.963772 1.084487 2.146304 3.388931 18 H 3.072036 2.521647 3.750192 4.686012 4.748404 19 H 2.515398 3.071454 4.546087 5.693489 5.868075 20 Br 3.835320 4.557174 3.801735 4.952451 5.346107 21 H 2.511470 2.557981 2.558238 3.947011 4.760317 11 12 13 14 15 11 C 0.000000 12 C 1.387618 0.000000 13 H 2.141178 1.083629 0.000000 14 H 1.083569 2.142803 2.460315 0.000000 15 H 2.152014 3.392789 4.283132 2.479312 0.000000 16 H 3.390188 3.862764 4.946289 4.287494 2.479579 17 H 3.858862 3.387095 4.286260 4.942401 4.284826 18 H 3.895724 2.702701 2.420672 4.447848 5.734168 19 H 4.961898 3.594104 3.093635 5.505562 6.910962 20 Br 4.742391 3.532724 3.458844 5.454855 6.371732 21 H 4.542747 3.410732 3.787262 5.504643 5.821654 16 17 18 19 20 16 H 0.000000 17 H 2.466857 0.000000 18 H 5.641851 4.226149 0.000000 19 H 6.645441 4.831957 1.748493 0.000000 20 Br 5.776630 3.936447 3.690793 2.766334 0.000000 21 H 4.610374 2.289082 2.919798 2.878971 2.475509 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 -0.796198 0.255640 -0.120911 2 6 0 0.671282 0.516157 -0.278556 3 6 0 1.282468 1.605077 0.626930 4 6 0 1.905724 2.742768 -0.185765 5 1 0 2.316980 3.509009 0.474830 6 1 0 2.718191 2.375853 -0.818003 7 1 0 1.165494 3.222903 -0.830935 8 6 0 -1.613417 0.212463 -1.251677 9 6 0 -2.983350 -0.000249 -1.134109 10 6 0 -3.553482 -0.181656 0.119924 11 6 0 -2.746313 -0.148134 1.255072 12 6 0 -1.381124 0.069830 1.135772 13 1 0 -0.761271 0.080239 2.024550 14 1 0 -3.183666 -0.294767 2.235553 15 1 0 -4.619457 -0.350288 0.215056 16 1 0 -3.602427 -0.025880 -2.022961 17 1 0 -1.172892 0.346108 -2.233608 18 1 0 0.499898 2.005558 1.274715 19 1 0 2.036743 1.171729 1.282697 20 35 0 1.685638 -1.234261 -0.036598 21 1 0 0.891520 0.727305 -1.321035 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3459303 0.5798988 0.4828271 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 737.7514877280 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= 2.07D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272945/Gau-183476.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000529 -0.000174 0.000577 Ang= -0.09 deg. Requested convergence on RMS density matrix=1.00D-08 within 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) = -2923.83155593 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 -0.000042756 0.000143379 0.000010906 2 6 0.000114337 -0.000080309 0.000004980 3 6 -0.000001139 0.000069244 0.000067983 4 6 -0.000025854 0.000019460 0.000058272 5 1 0.000000885 -0.000004606 -0.000004565 6 1 -0.000002130 0.000045913 -0.000031185 7 1 0.000004320 -0.000052999 0.000037067 8 6 0.000015171 -0.000011514 0.000002534 9 6 -0.000002915 0.000006255 -0.000012461 10 6 -0.000007650 -0.000010232 -0.000006079 11 6 -0.000011393 -0.000006574 0.000018237 12 6 0.000020137 -0.000003822 0.000009711 13 1 -0.000007627 0.000002468 -0.000010189 14 1 -0.000000310 0.000000623 0.000004147 15 1 -0.000000537 -0.000000164 -0.000000054 16 1 -0.000000812 0.000000629 -0.000001256 17 1 0.000003793 -0.000001790 -0.000001846 18 1 -0.000054848 -0.000226069 0.000046217 19 1 0.000099570 0.000102296 -0.000143176 20 35 -0.000205877 0.000100508 0.000132562 21 1 0.000105637 -0.000092695 -0.000181805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226069 RMS 0.000067287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000232955 RMS 0.000050443 Search for a saddle point. Step number 2 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00325 0.00361 0.00769 0.01582 0.02135 Eigenvalues --- 0.02171 0.02180 0.02196 0.02202 0.02211 Eigenvalues --- 0.02217 0.02225 0.03595 0.04484 0.04806 Eigenvalues --- 0.05378 0.05469 0.05570 0.08198 0.11292 Eigenvalues --- 0.12093 0.13022 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16038 Eigenvalues --- 0.18875 0.21890 0.22000 0.22001 0.23210 Eigenvalues --- 0.23473 0.24997 0.28303 0.29354 0.32510 Eigenvalues --- 0.34465 0.34479 0.34573 0.34588 0.34884 Eigenvalues --- 0.35255 0.35458 0.35559 0.35566 0.35575 Eigenvalues --- 0.35585 0.42397 0.42532 0.46332 0.46565 Eigenvalues --- 0.47169 0.47524 Eigenvectors required to have negative eigenvalues: D17 D23 D20 D16 D22 1 0.34218 0.33732 0.33503 0.33413 0.32928 D19 D15 D21 D18 R5 1 0.32698 0.32512 0.32026 0.31797 0.05915 RFO step: Lambda0=3.945608520D-05 Lambda=-1.64542813D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01965071 RMS(Int)= 0.00016113 Iteration 2 RMS(Cart)= 0.00023364 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83221 -0.00001 0.00000 -0.00020 -0.00020 2.83201 R2 2.63774 0.00001 0.00000 0.00009 0.00009 2.63783 R3 2.64286 -0.00001 0.00000 -0.00009 -0.00009 2.64276 R4 2.91484 0.00003 0.00000 0.00053 0.00053 2.91536 R5 3.85033 0.00023 0.00000 0.00840 0.00840 3.85872 R6 2.05264 -0.00005 0.00000 -0.00064 -0.00064 2.05200 R7 2.89274 0.00003 0.00000 0.00042 0.00042 2.89316 R8 2.06355 -0.00008 0.00000 -0.00102 -0.00102 2.06253 R9 2.05863 0.00002 0.00000 0.00024 0.00024 2.05887 R10 2.06374 -0.00000 0.00000 -0.00002 -0.00002 2.06372 R11 2.06530 -0.00002 0.00000 -0.00030 -0.00030 2.06500 R12 2.06553 0.00003 0.00000 0.00034 0.00034 2.06587 R13 2.62922 0.00001 0.00000 0.00007 0.00007 2.62930 R14 2.04938 -0.00000 0.00000 -0.00003 -0.00003 2.04936 R15 2.62567 -0.00001 0.00000 -0.00013 -0.00013 2.62554 R16 2.04752 0.00000 0.00000 0.00001 0.00001 2.04752 R17 2.63290 0.00001 0.00000 0.00007 0.00007 2.63297 R18 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R19 2.62222 -0.00001 0.00000 -0.00009 -0.00009 2.62212 R20 2.04765 -0.00000 0.00000 -0.00002 -0.00002 2.04763 R21 2.04776 -0.00001 0.00000 -0.00010 -0.00010 2.04767 A1 2.08682 -0.00000 0.00000 -0.00009 -0.00009 2.08673 A2 2.12601 0.00001 0.00000 0.00011 0.00011 2.12612 A3 2.07026 -0.00000 0.00000 -0.00003 -0.00003 2.07023 A4 2.03638 0.00003 0.00000 0.00099 0.00099 2.03736 A5 1.90248 -0.00005 0.00000 -0.00098 -0.00098 1.90150 A6 1.91057 -0.00002 0.00000 -0.00098 -0.00098 1.90958 A7 1.91720 0.00008 0.00000 0.00243 0.00243 1.91963 A8 1.92392 -0.00003 0.00000 -0.00076 -0.00076 1.92316 A9 1.75181 -0.00001 0.00000 -0.00100 -0.00100 1.75081 A10 1.95449 -0.00001 0.00000 -0.00040 -0.00040 1.95409 A11 1.89989 -0.00001 0.00000 0.00062 0.00062 1.90051 A12 1.92506 0.00003 0.00000 0.00026 0.00026 1.92532 A13 1.91151 -0.00001 0.00000 0.00054 0.00054 1.91204 A14 1.91062 -0.00000 0.00000 -0.00148 -0.00148 1.90914 A15 1.85980 0.00000 0.00000 0.00053 0.00053 1.86033 A16 1.93226 0.00000 0.00000 -0.00001 -0.00001 1.93225 A17 1.93937 -0.00009 0.00000 -0.00307 -0.00307 1.93630 A18 1.94347 0.00010 0.00000 0.00340 0.00340 1.94687 A19 1.88129 0.00003 0.00000 0.00000 -0.00000 1.88129 A20 1.87955 -0.00004 0.00000 -0.00024 -0.00024 1.87931 A21 1.88543 -0.00000 0.00000 -0.00010 -0.00010 1.88532 A22 2.10917 0.00001 0.00000 0.00017 0.00017 2.10934 A23 2.08502 -0.00000 0.00000 -0.00004 -0.00004 2.08498 A24 2.08899 -0.00000 0.00000 -0.00013 -0.00013 2.08886 A25 2.09468 -0.00001 0.00000 -0.00012 -0.00012 2.09456 A26 2.09079 0.00000 0.00000 0.00010 0.00010 2.09089 A27 2.09771 0.00000 0.00000 0.00002 0.00002 2.09773 A28 2.08803 -0.00001 0.00000 -0.00013 -0.00013 2.08790 A29 2.09821 0.00000 0.00000 0.00006 0.00006 2.09826 A30 2.09695 0.00000 0.00000 0.00007 0.00007 2.09702 A31 2.09868 0.00002 0.00000 0.00032 0.00032 2.09900 A32 2.09455 -0.00000 0.00000 -0.00004 -0.00004 2.09451 A33 2.08995 -0.00001 0.00000 -0.00028 -0.00028 2.08968 A34 2.10552 -0.00001 0.00000 -0.00020 -0.00020 2.10532 A35 2.09033 0.00001 0.00000 0.00031 0.00031 2.09064 A36 2.08721 -0.00000 0.00000 -0.00013 -0.00013 2.08708 D1 2.28293 -0.00005 0.00000 -0.00995 -0.00995 2.27298 D2 -1.81699 0.00004 0.00000 -0.00671 -0.00671 -1.82370 D3 0.08344 -0.00001 0.00000 -0.00883 -0.00883 0.07461 D4 -0.84389 -0.00005 0.00000 -0.00937 -0.00937 -0.85326 D5 1.33938 0.00004 0.00000 -0.00613 -0.00614 1.33325 D6 -3.04338 -0.00001 0.00000 -0.00826 -0.00826 -3.05164 D7 -3.11854 -0.00000 0.00000 -0.00091 -0.00091 -3.11945 D8 0.02365 -0.00000 0.00000 -0.00037 -0.00037 0.02328 D9 0.00875 -0.00001 0.00000 -0.00146 -0.00146 0.00728 D10 -3.13225 -0.00000 0.00000 -0.00093 -0.00093 -3.13317 D11 3.12304 0.00000 0.00000 0.00085 0.00085 3.12389 D12 -0.03560 -0.00000 0.00000 -0.00085 -0.00085 -0.03645 D13 -0.00391 0.00001 0.00000 0.00142 0.00142 -0.00249 D14 3.12063 -0.00000 0.00000 -0.00028 -0.00028 3.12035 D15 -2.09626 -0.00010 0.00000 0.03562 0.03562 -2.06063 D16 0.01983 -0.00012 0.00000 0.03646 0.03646 0.05629 D17 2.05449 -0.00011 0.00000 0.03761 0.03761 2.09210 D18 2.01110 -0.00012 0.00000 0.03409 0.03409 2.04519 D19 -2.15600 -0.00015 0.00000 0.03493 0.03493 -2.12107 D20 -0.12134 -0.00013 0.00000 0.03608 0.03608 -0.08526 D21 0.09655 -0.00014 0.00000 0.03440 0.03440 0.13095 D22 2.21263 -0.00016 0.00000 0.03524 0.03524 2.24787 D23 -2.03589 -0.00014 0.00000 0.03639 0.03639 -1.99950 D24 3.12530 -0.00000 0.00000 -0.00155 -0.00155 3.12375 D25 -1.06789 -0.00003 0.00000 -0.00357 -0.00357 -1.07147 D26 1.03482 -0.00002 0.00000 -0.00349 -0.00349 1.03133 D27 1.01594 0.00002 0.00000 -0.00244 -0.00244 1.01350 D28 3.10592 -0.00001 0.00000 -0.00446 -0.00446 3.10146 D29 -1.07455 -0.00001 0.00000 -0.00437 -0.00438 -1.07893 D30 -1.01722 0.00002 0.00000 -0.00254 -0.00254 -1.01976 D31 1.07277 -0.00000 0.00000 -0.00456 -0.00456 1.06821 D32 -3.10771 -0.00000 0.00000 -0.00447 -0.00447 -3.11218 D33 -0.00728 0.00000 0.00000 0.00073 0.00073 -0.00654 D34 3.13653 0.00000 0.00000 0.00065 0.00065 3.13718 D35 3.13372 0.00000 0.00000 0.00020 0.00020 3.13391 D36 -0.00567 0.00000 0.00000 0.00012 0.00012 -0.00555 D37 0.00083 0.00000 0.00000 0.00006 0.00006 0.00090 D38 -3.13861 0.00000 0.00000 0.00005 0.00005 -3.13856 D39 3.14020 0.00000 0.00000 0.00014 0.00014 3.14035 D40 0.00077 0.00000 0.00000 0.00013 0.00013 0.00089 D41 0.00396 -0.00000 0.00000 -0.00010 -0.00010 0.00386 D42 -3.13523 0.00000 0.00000 0.00005 0.00005 -3.13518 D43 -3.13979 -0.00000 0.00000 -0.00009 -0.00009 -3.13987 D44 0.00421 0.00000 0.00000 0.00007 0.00007 0.00428 D45 -0.00239 -0.00000 0.00000 -0.00066 -0.00066 -0.00305 D46 -3.12697 0.00000 0.00000 0.00104 0.00104 -3.12593 D47 3.13681 -0.00000 0.00000 -0.00081 -0.00081 3.13600 D48 0.01223 0.00000 0.00000 0.00089 0.00089 0.01312 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.080595 0.001800 NO RMS Displacement 0.019649 0.001200 NO Predicted change in Energy= 1.914181D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000425 0.005142 0.004238 2 6 0 -0.003381 0.013608 1.502846 3 6 0 1.373067 0.008016 2.199566 4 6 0 1.573571 -1.241499 3.061223 5 1 0 2.559962 -1.233264 3.529825 6 1 0 0.826307 -1.291217 3.856978 7 1 0 1.496052 -2.155749 2.466877 8 6 0 -0.789679 -0.920241 -0.680758 9 6 0 -0.787445 -0.969302 -2.071255 10 6 0 0.001320 -0.084875 -2.796514 11 6 0 0.788058 0.847488 -2.123427 12 6 0 0.788566 0.890874 -0.736538 13 1 0 1.393370 1.630054 -0.224712 14 1 0 1.400978 1.544084 -2.683051 15 1 0 0.003539 -0.118186 -3.879415 16 1 0 -1.403639 -1.697302 -2.585357 17 1 0 -1.412804 -1.608336 -0.120115 18 1 0 2.154335 0.056422 1.438960 19 1 0 1.486863 0.896790 2.819371 20 35 0 -1.109159 1.601638 2.154739 21 1 0 -0.611176 -0.809170 1.867185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498635 0.000000 3 C 2.589587 1.542744 0.000000 4 C 3.657422 2.547667 1.530993 0.000000 5 H 4.529790 3.497722 2.172345 1.092072 0.000000 6 H 4.148210 2.816538 2.175768 1.092750 1.765204 7 H 3.601873 2.807804 2.183680 1.093210 1.764296 8 C 1.395877 2.501693 3.719597 4.437407 5.389535 9 C 2.424172 3.788808 4.884965 5.656043 6.530460 10 C 2.802198 4.300490 5.181808 6.174369 6.920117 11 C 2.420374 3.804154 4.442434 5.644598 6.279207 12 C 1.398491 2.532117 3.121184 4.425634 5.084453 13 H 2.153003 2.747411 2.916941 4.367568 4.863751 14 H 3.399087 4.672934 5.118616 6.386387 6.903386 15 H 3.885612 5.383879 6.232620 7.204116 7.916789 16 H 3.401959 4.647724 5.789102 6.399640 7.302117 17 H 2.147926 2.692801 3.969205 4.378803 5.407921 18 H 2.589218 2.159085 1.091442 2.157226 2.489888 19 H 3.306363 2.175792 1.089507 2.153669 2.488658 20 Br 2.898749 2.041948 2.950100 4.012752 4.836319 21 H 2.122897 1.085874 2.171518 2.527006 3.605599 6 7 8 9 10 6 H 0.000000 7 H 1.768716 0.000000 8 C 4.831158 4.081501 0.000000 9 C 6.152380 5.216959 1.391364 0.000000 10 C 6.812108 5.850301 2.408306 1.389374 0.000000 11 C 6.351438 5.530965 2.774061 2.405340 1.393307 12 C 5.085601 4.477087 2.402937 2.779485 2.411502 13 H 5.051295 4.646234 3.387873 3.862943 3.390125 14 H 7.151304 6.341889 3.857597 3.388303 2.150680 15 H 7.867956 6.830423 3.391739 2.149302 1.083416 16 H 6.829440 5.843239 2.146687 1.083503 2.149051 17 H 4.575090 3.931111 1.084472 2.146250 3.388774 18 H 3.070277 2.526589 3.756899 4.693377 4.753386 19 H 2.510047 3.072837 4.553586 5.707276 5.891406 20 Br 3.874565 4.582850 3.808147 4.957042 5.347185 21 H 2.501601 2.571637 2.556602 3.945633 4.759185 11 12 13 14 15 11 C 0.000000 12 C 1.387568 0.000000 13 H 2.141012 1.083578 0.000000 14 H 1.083557 2.142579 2.459854 0.000000 15 H 2.152090 3.392955 4.283086 2.479367 0.000000 16 H 3.390114 3.862971 4.946433 4.287424 2.479586 17 H 3.858514 3.387043 4.286341 4.942040 4.284731 18 H 3.896549 2.700819 2.413128 4.446533 5.739471 19 H 4.992195 3.623829 3.132548 5.541029 6.935716 20 Br 4.740346 3.530727 3.453295 5.450534 6.372355 21 H 4.541735 3.410103 3.787354 5.503745 5.820545 16 17 18 19 20 16 H 0.000000 17 H 2.466864 0.000000 18 H 5.650650 4.233983 0.000000 19 H 6.655478 4.829524 1.748505 0.000000 20 Br 5.782580 3.946022 3.681090 2.770898 0.000000 21 H 4.608894 2.287058 2.929279 2.866832 2.478441 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 -0.793456 0.252822 -0.118276 2 6 0 0.672891 0.519986 -0.274343 3 6 0 1.280688 1.607981 0.635002 4 6 0 1.855130 2.774470 -0.173244 5 1 0 2.263227 3.540003 0.490111 6 1 0 2.661547 2.436011 -0.828406 7 1 0 1.090261 3.247363 -0.794901 8 6 0 -1.612025 0.222381 -1.248539 9 6 0 -2.981040 0.002796 -1.132463 10 6 0 -3.548983 -0.197504 0.119608 11 6 0 -2.740485 -0.175850 1.254141 12 6 0 -1.376306 0.048925 1.136510 13 1 0 -0.755640 0.048943 2.024718 14 1 0 -3.176033 -0.337266 2.233088 15 1 0 -4.614173 -0.371586 0.213722 16 1 0 -3.601035 -0.013328 -2.020903 17 1 0 -1.173198 0.370983 -2.229063 18 1 0 0.506572 1.977428 1.309908 19 1 0 2.063298 1.182681 1.262431 20 35 0 1.694438 -1.232976 -0.043869 21 1 0 0.891374 0.736871 -1.315663 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3363319 0.5812416 0.4824065 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 737.3096236031 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= 2.08D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272945/Gau-183476.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999988 -0.003826 -0.000507 -0.003167 Ang= -0.57 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) = -2923.83152810 A.U. after 10 cycles NFock= 10 Conv=0.74D-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 0.000124974 0.000055865 0.000125937 2 6 -0.000176433 0.000211094 0.000205489 3 6 -0.000288428 0.000335078 0.000066106 4 6 -0.000174425 -0.000044727 0.000019174 5 1 0.000015246 0.000037538 -0.000034813 6 1 -0.000013457 -0.000143585 0.000125150 7 1 -0.000019400 0.000177048 -0.000066916 8 6 -0.000074526 0.000028486 0.000015737 9 6 0.000029121 -0.000034291 0.000022481 10 6 0.000014203 0.000011633 0.000018256 11 6 0.000056349 0.000024265 -0.000026328 12 6 -0.000057138 0.000037595 -0.000100397 13 1 0.000012216 -0.000001083 0.000031312 14 1 0.000005510 -0.000000170 -0.000016193 15 1 -0.000001626 0.000009963 0.000002429 16 1 0.000002223 -0.000003704 0.000012734 17 1 -0.000015702 0.000008559 0.000005818 18 1 0.000163159 -0.000046592 -0.000142314 19 1 0.000001876 0.000009139 -0.000157138 20 35 0.000519667 -0.000570181 -0.000175349 21 1 -0.000123409 -0.000101930 0.000068826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000570181 RMS 0.000139263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000780955 RMS 0.000112806 Search for a saddle point. Step number 3 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.00306 0.00360 0.00773 0.01582 0.02137 Eigenvalues --- 0.02171 0.02181 0.02197 0.02202 0.02211 Eigenvalues --- 0.02217 0.02225 0.03623 0.04474 0.04807 Eigenvalues --- 0.05376 0.05469 0.05572 0.08198 0.11292 Eigenvalues --- 0.12101 0.13105 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16063 Eigenvalues --- 0.18891 0.21899 0.22000 0.22002 0.23212 Eigenvalues --- 0.23473 0.24997 0.28319 0.29354 0.32510 Eigenvalues --- 0.34466 0.34480 0.34573 0.34593 0.34885 Eigenvalues --- 0.35258 0.35458 0.35559 0.35566 0.35575 Eigenvalues --- 0.35585 0.42397 0.42533 0.46332 0.46565 Eigenvalues --- 0.47169 0.47524 Eigenvectors required to have negative eigenvalues: D23 D21 D20 D18 D22 1 0.33845 0.33767 0.33609 0.33532 0.33039 D19 D17 D15 D16 D3 1 0.32803 0.32774 0.32697 0.31968 -0.04424 RFO step: Lambda0=8.435638602D-07 Lambda=-9.65192967D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00439559 RMS(Int)= 0.00000869 Iteration 2 RMS(Cart)= 0.00001260 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83201 -0.00009 0.00000 -0.00034 -0.00034 2.83167 R2 2.63783 -0.00002 0.00000 -0.00004 -0.00004 2.63778 R3 2.64276 0.00007 0.00000 0.00017 0.00017 2.64293 R4 2.91536 -0.00037 0.00000 -0.00141 -0.00141 2.91395 R5 3.85872 -0.00078 0.00000 -0.00584 -0.00584 3.85288 R6 2.05200 0.00017 0.00000 0.00047 0.00047 2.05247 R7 2.89316 -0.00002 0.00000 -0.00004 -0.00004 2.89312 R8 2.06253 0.00021 0.00000 0.00058 0.00058 2.06311 R9 2.05887 -0.00008 0.00000 -0.00024 -0.00024 2.05863 R10 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R11 2.06500 0.00011 0.00000 0.00031 0.00031 2.06531 R12 2.06587 -0.00011 0.00000 -0.00032 -0.00032 2.06555 R13 2.62930 -0.00001 0.00000 -0.00003 -0.00003 2.62927 R14 2.04936 0.00001 0.00000 0.00002 0.00002 2.04937 R15 2.62554 0.00005 0.00000 0.00009 0.00009 2.62563 R16 2.04752 -0.00000 0.00000 -0.00001 -0.00001 2.04751 R17 2.63297 -0.00001 0.00000 -0.00000 -0.00000 2.63296 R18 2.04736 -0.00000 0.00000 -0.00001 -0.00001 2.04735 R19 2.62212 0.00000 0.00000 -0.00001 -0.00001 2.62212 R20 2.04763 0.00001 0.00000 0.00003 0.00003 2.04766 R21 2.04767 0.00002 0.00000 0.00006 0.00006 2.04772 A1 2.08673 -0.00004 0.00000 -0.00018 -0.00018 2.08655 A2 2.12612 0.00003 0.00000 0.00016 0.00016 2.12629 A3 2.07023 0.00001 0.00000 0.00002 0.00002 2.07025 A4 2.03736 -0.00010 0.00000 -0.00061 -0.00061 2.03675 A5 1.90150 0.00015 0.00000 0.00001 0.00000 1.90150 A6 1.90958 0.00005 0.00000 0.00107 0.00107 1.91065 A7 1.91963 -0.00021 0.00000 -0.00174 -0.00174 1.91788 A8 1.92316 0.00011 0.00000 0.00117 0.00117 1.92434 A9 1.75081 0.00002 0.00000 0.00023 0.00023 1.75104 A10 1.95409 -0.00022 0.00000 -0.00124 -0.00124 1.95285 A11 1.90051 0.00008 0.00000 -0.00036 -0.00036 1.90015 A12 1.92532 0.00003 0.00000 0.00063 0.00063 1.92595 A13 1.91204 0.00002 0.00000 -0.00085 -0.00085 1.91119 A14 1.90914 0.00016 0.00000 0.00187 0.00187 1.91101 A15 1.86033 -0.00005 0.00000 -0.00002 -0.00002 1.86031 A16 1.93225 -0.00008 0.00000 -0.00059 -0.00059 1.93166 A17 1.93630 0.00029 0.00000 0.00208 0.00208 1.93838 A18 1.94687 -0.00027 0.00000 -0.00178 -0.00178 1.94509 A19 1.88129 -0.00006 0.00000 0.00019 0.00019 1.88148 A20 1.87931 0.00011 0.00000 0.00007 0.00007 1.87938 A21 1.88532 -0.00001 0.00000 0.00005 0.00005 1.88537 A22 2.10934 -0.00003 0.00000 -0.00013 -0.00013 2.10921 A23 2.08498 0.00001 0.00000 0.00005 0.00005 2.08503 A24 2.08886 0.00002 0.00000 0.00009 0.00009 2.08895 A25 2.09456 0.00002 0.00000 0.00008 0.00008 2.09464 A26 2.09089 -0.00002 0.00000 -0.00012 -0.00012 2.09077 A27 2.09773 0.00000 0.00000 0.00004 0.00004 2.09777 A28 2.08790 0.00003 0.00000 0.00012 0.00012 2.08801 A29 2.09826 -0.00001 0.00000 -0.00001 -0.00001 2.09825 A30 2.09702 -0.00002 0.00000 -0.00011 -0.00011 2.09692 A31 2.09900 -0.00005 0.00000 -0.00023 -0.00023 2.09877 A32 2.09451 0.00001 0.00000 0.00004 0.00004 2.09455 A33 2.08968 0.00004 0.00000 0.00019 0.00019 2.08986 A34 2.10532 0.00003 0.00000 0.00014 0.00014 2.10546 A35 2.09064 -0.00004 0.00000 -0.00021 -0.00021 2.09042 A36 2.08708 0.00001 0.00000 0.00009 0.00009 2.08717 D1 2.27298 0.00013 0.00000 0.00254 0.00254 2.27552 D2 -1.82370 -0.00010 0.00000 -0.00030 -0.00030 -1.82400 D3 0.07461 0.00002 0.00000 0.00048 0.00048 0.07509 D4 -0.85326 0.00013 0.00000 0.00252 0.00252 -0.85075 D5 1.33325 -0.00011 0.00000 -0.00033 -0.00033 1.33291 D6 -3.05164 0.00001 0.00000 0.00045 0.00045 -3.05118 D7 -3.11945 0.00003 0.00000 0.00139 0.00139 -3.11807 D8 0.02328 0.00001 0.00000 0.00068 0.00068 0.02396 D9 0.00728 0.00003 0.00000 0.00141 0.00141 0.00870 D10 -3.13317 0.00002 0.00000 0.00071 0.00071 -3.13247 D11 3.12389 -0.00003 0.00000 -0.00122 -0.00122 3.12267 D12 -0.03645 -0.00000 0.00000 -0.00020 -0.00020 -0.03665 D13 -0.00249 -0.00003 0.00000 -0.00124 -0.00124 -0.00373 D14 3.12035 -0.00000 0.00000 -0.00022 -0.00022 3.12013 D15 -2.06063 -0.00002 0.00000 0.00552 0.00552 -2.05511 D16 0.05629 -0.00009 0.00000 0.00340 0.00340 0.05969 D17 2.09210 -0.00008 0.00000 0.00353 0.00353 2.09563 D18 2.04519 0.00004 0.00000 0.00751 0.00750 2.05270 D19 -2.12107 -0.00003 0.00000 0.00539 0.00539 -2.11568 D20 -0.08526 -0.00003 0.00000 0.00552 0.00552 -0.07974 D21 0.13095 0.00007 0.00000 0.00754 0.00754 0.13849 D22 2.24787 -0.00000 0.00000 0.00542 0.00542 2.25330 D23 -1.99950 0.00000 0.00000 0.00555 0.00555 -1.99395 D24 3.12375 -0.00006 0.00000 -0.00388 -0.00388 3.11987 D25 -1.07147 0.00001 0.00000 -0.00267 -0.00267 -1.07414 D26 1.03133 0.00002 0.00000 -0.00239 -0.00239 1.02893 D27 1.01350 -0.00003 0.00000 -0.00203 -0.00203 1.01147 D28 3.10146 0.00004 0.00000 -0.00082 -0.00082 3.10064 D29 -1.07893 0.00006 0.00000 -0.00055 -0.00055 -1.07947 D30 -1.01976 -0.00007 0.00000 -0.00259 -0.00259 -1.02235 D31 1.06821 0.00000 0.00000 -0.00139 -0.00139 1.06683 D32 -3.11218 0.00001 0.00000 -0.00111 -0.00111 -3.11329 D33 -0.00654 -0.00002 0.00000 -0.00085 -0.00085 -0.00739 D34 3.13718 -0.00001 0.00000 -0.00057 -0.00057 3.13661 D35 3.13391 -0.00000 0.00000 -0.00014 -0.00014 3.13377 D36 -0.00555 0.00000 0.00000 0.00013 0.00013 -0.00542 D37 0.00090 0.00000 0.00000 0.00009 0.00009 0.00099 D38 -3.13856 0.00001 0.00000 0.00033 0.00033 -3.13823 D39 3.14035 -0.00000 0.00000 -0.00019 -0.00019 3.14016 D40 0.00089 0.00000 0.00000 0.00005 0.00005 0.00095 D41 0.00386 0.00000 0.00000 0.00007 0.00007 0.00393 D42 -3.13518 0.00000 0.00000 0.00003 0.00003 -3.13515 D43 -3.13987 -0.00000 0.00000 -0.00017 -0.00017 -3.14004 D44 0.00428 -0.00000 0.00000 -0.00021 -0.00021 0.00407 D45 -0.00305 0.00001 0.00000 0.00052 0.00052 -0.00253 D46 -3.12593 -0.00001 0.00000 -0.00050 -0.00050 -3.12643 D47 3.13600 0.00001 0.00000 0.00056 0.00056 3.13656 D48 0.01312 -0.00001 0.00000 -0.00046 -0.00046 0.01266 Item Value Threshold Converged? Maximum Force 0.000781 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.020380 0.001800 NO RMS Displacement 0.004399 0.001200 NO Predicted change in Energy=-4.404061D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001462 0.005621 0.005849 2 6 0 -0.005336 0.014674 1.504270 3 6 0 1.370458 0.011330 2.200645 4 6 0 1.574143 -1.241885 3.056125 5 1 0 2.561855 -1.234424 3.521942 6 1 0 0.829022 -1.298366 3.853665 7 1 0 1.496965 -2.152238 2.456092 8 6 0 -0.791384 -0.919238 -0.679041 9 6 0 -0.787143 -0.969989 -2.069456 10 6 0 0.003509 -0.087193 -2.794741 11 6 0 0.790296 0.845274 -2.121861 12 6 0 0.788913 0.890177 -0.735023 13 1 0 1.394051 1.629029 -0.223056 14 1 0 1.404630 1.540580 -2.681573 15 1 0 0.006998 -0.121691 -3.877598 16 1 0 -1.403491 -1.697906 -2.583474 17 1 0 -1.416054 -1.605948 -0.118402 18 1 0 2.151521 0.064093 1.439677 19 1 0 1.482178 0.898420 2.823013 20 35 0 -1.107608 1.602106 2.153880 21 1 0 -0.613784 -0.807451 1.869735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498453 0.000000 3 C 2.588305 1.541998 0.000000 4 C 3.652804 2.545967 1.530974 0.000000 5 H 4.524512 3.495957 2.171902 1.092070 0.000000 6 H 4.146778 2.817780 2.177368 1.092916 1.765457 7 H 3.592398 2.803280 2.182266 1.093041 1.764202 8 C 1.395856 2.501381 3.719153 4.432976 5.384404 9 C 2.424047 3.788443 4.883850 5.649883 6.522994 10 C 2.802132 4.300227 5.179975 6.167077 6.910988 11 C 2.420547 3.804176 4.440282 5.637569 6.270253 12 C 1.398580 2.532148 3.119088 4.419850 5.077303 13 H 2.152977 2.747377 2.914074 4.362064 4.856762 14 H 3.399328 4.673080 5.116231 6.379029 6.893723 15 H 3.885542 5.383609 6.230710 7.196338 7.906874 16 H 3.401806 4.647302 5.788270 6.393694 7.294853 17 H 2.147944 2.692509 3.969662 4.376236 5.404988 18 H 2.587396 2.158390 1.091749 2.156814 2.488041 19 H 3.306765 2.175498 1.089381 2.154925 2.490628 20 Br 2.895921 2.038857 2.945091 4.011747 4.835541 21 H 2.123698 1.086123 2.171893 2.526515 3.605104 6 7 8 9 10 6 H 0.000000 7 H 1.768744 0.000000 8 C 4.828548 4.072577 0.000000 9 C 6.148430 5.205329 1.391348 0.000000 10 C 6.808063 5.836615 2.408390 1.389423 0.000000 11 C 6.348512 5.517437 2.774336 2.405460 1.393304 12 C 5.084033 4.465517 2.403009 2.779367 2.411338 13 H 5.050599 4.635343 3.387877 3.862861 3.390073 14 H 7.148445 6.327798 3.857889 3.388437 2.150719 15 H 7.863378 6.816065 3.391793 2.149336 1.083411 16 H 6.824991 5.832348 2.146594 1.083495 2.149111 17 H 4.572996 3.925829 1.084482 2.146296 3.388889 18 H 3.071260 2.524612 3.757205 4.692450 4.750489 19 H 2.512911 3.072680 4.553827 5.707629 5.892119 20 Br 3.879761 4.579326 3.805602 4.955294 5.345761 21 H 2.501732 2.570510 2.557400 3.946353 4.759954 11 12 13 14 15 11 C 0.000000 12 C 1.387565 0.000000 13 H 2.141087 1.083607 0.000000 14 H 1.083574 2.142705 2.460131 0.000000 15 H 2.152020 3.392793 4.283061 2.479313 0.000000 16 H 3.390214 3.862846 4.946343 4.287535 2.479655 17 H 3.858798 3.387144 4.286341 4.942342 4.284816 18 H 3.892009 2.696004 2.405715 4.441009 5.736454 19 H 4.993326 3.624956 3.133702 5.542459 6.936496 20 Br 4.738860 3.528370 3.450919 5.449470 6.371228 21 H 4.542662 3.410904 3.787824 5.504693 5.821294 16 17 18 19 20 16 H 0.000000 17 H 2.466819 0.000000 18 H 5.650530 4.236064 0.000000 19 H 6.655681 4.829444 1.748640 0.000000 20 Br 5.781016 3.943350 3.673893 2.765846 0.000000 21 H 4.609513 2.287776 2.931118 2.865623 2.475998 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 -0.792121 0.251004 -0.118948 2 6 0 0.673868 0.518646 -0.275808 3 6 0 1.281028 1.605162 0.634465 4 6 0 1.846953 2.775937 -0.173555 5 1 0 2.251546 3.542814 0.490388 6 1 0 2.653706 2.444881 -0.832355 7 1 0 1.076574 3.244525 -0.791358 8 6 0 -1.610850 0.218938 -1.249022 9 6 0 -2.979963 0.000482 -1.132156 10 6 0 -3.547669 -0.198034 0.120360 11 6 0 -2.738935 -0.175653 1.254708 12 6 0 -1.374678 0.048194 1.136250 13 1 0 -0.753613 0.049316 2.024215 14 1 0 -3.174358 -0.335711 2.233954 15 1 0 -4.612905 -0.371533 0.214970 16 1 0 -3.600178 -0.016408 -2.020418 17 1 0 -1.172199 0.366010 -2.229866 18 1 0 0.507343 1.970521 1.312580 19 1 0 2.066598 1.180866 1.258648 20 35 0 1.694820 -1.230813 -0.043462 21 1 0 0.892985 0.735111 -1.317342 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3378278 0.5817655 0.4829878 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 737.6757604369 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= 2.08D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272945/Gau-183476.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000160 -0.000071 -0.000440 Ang= 0.05 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) = -2923.83153177 A.U. after 10 cycles NFock= 10 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 0.000042366 -0.000093174 -0.000102463 2 6 -0.000282050 0.000292373 0.000187315 3 6 0.000062430 -0.000047008 -0.000038690 4 6 0.000047564 0.000020457 0.000074007 5 1 0.000005617 -0.000023785 0.000024235 6 1 0.000017582 -0.000013778 -0.000013145 7 1 -0.000004842 0.000017000 -0.000037297 8 6 0.000027983 0.000001351 -0.000020134 9 6 -0.000014107 0.000021270 -0.000016300 10 6 -0.000009796 -0.000011012 0.000002495 11 6 -0.000011036 0.000007213 0.000004207 12 6 0.000000304 -0.000028360 -0.000012828 13 1 -0.000002955 -0.000000419 -0.000001307 14 1 -0.000007155 -0.000001474 0.000000959 15 1 0.000005083 -0.000009513 -0.000002252 16 1 0.000000574 -0.000000442 -0.000006057 17 1 0.000001259 0.000002268 0.000000665 18 1 0.000075441 -0.000037759 0.000053276 19 1 -0.000003861 -0.000041219 -0.000037242 20 35 -0.000036194 0.000035390 0.000011118 21 1 0.000085792 -0.000089379 -0.000070563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292373 RMS 0.000066692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190267 RMS 0.000035870 Search for a saddle point. Step number 4 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00642 0.00355 0.00764 0.01584 0.02142 Eigenvalues --- 0.02171 0.02187 0.02196 0.02204 0.02211 Eigenvalues --- 0.02217 0.02225 0.03675 0.04784 0.04815 Eigenvalues --- 0.05369 0.05477 0.05561 0.08247 0.11292 Eigenvalues --- 0.12070 0.13271 0.15994 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16040 Eigenvalues --- 0.18910 0.21924 0.22000 0.22008 0.23209 Eigenvalues --- 0.23482 0.24997 0.28527 0.29361 0.32600 Eigenvalues --- 0.34467 0.34485 0.34574 0.34590 0.34888 Eigenvalues --- 0.35259 0.35458 0.35559 0.35567 0.35575 Eigenvalues --- 0.35585 0.42397 0.42533 0.46334 0.46565 Eigenvalues --- 0.47172 0.47524 Eigenvectors required to have negative eigenvalues: D15 D17 D16 D18 D20 1 0.36462 0.36279 0.34674 0.33531 0.33348 D19 D21 D23 D22 D27 1 0.31743 0.30342 0.30159 0.28554 -0.05695 RFO step: Lambda0=1.484474581D-07 Lambda=-1.09852934D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00081544 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83167 0.00015 0.00000 0.00037 0.00037 2.83203 R2 2.63778 0.00001 0.00000 0.00002 0.00002 2.63780 R3 2.64293 -0.00001 0.00000 -0.00002 -0.00002 2.64292 R4 2.91395 0.00019 0.00000 0.00052 0.00052 2.91448 R5 3.85288 0.00005 0.00000 0.00010 0.00010 3.85298 R6 2.05247 -0.00000 0.00000 0.00000 0.00000 2.05248 R7 2.89312 0.00004 0.00000 0.00007 0.00007 2.89319 R8 2.06311 0.00002 0.00000 0.00005 0.00005 2.06316 R9 2.05863 -0.00006 0.00000 -0.00012 -0.00012 2.05851 R10 2.06371 0.00002 0.00000 0.00003 0.00003 2.06375 R11 2.06531 -0.00002 0.00000 -0.00004 -0.00004 2.06527 R12 2.06555 0.00001 0.00000 0.00001 0.00001 2.06556 R13 2.62927 0.00001 0.00000 0.00002 0.00002 2.62928 R14 2.04937 -0.00000 0.00000 -0.00000 -0.00000 2.04937 R15 2.62563 -0.00003 0.00000 -0.00004 -0.00004 2.62559 R16 2.04751 0.00000 0.00000 0.00001 0.00001 2.04752 R17 2.63296 -0.00000 0.00000 -0.00000 -0.00000 2.63296 R18 2.04735 0.00000 0.00000 0.00001 0.00001 2.04736 R19 2.62212 0.00001 0.00000 0.00001 0.00001 2.62213 R20 2.04766 -0.00001 0.00000 -0.00001 -0.00001 2.04765 R21 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04772 A1 2.08655 0.00000 0.00000 0.00003 0.00003 2.08657 A2 2.12629 0.00003 0.00000 0.00007 0.00007 2.12636 A3 2.07025 -0.00003 0.00000 -0.00009 -0.00009 2.07016 A4 2.03675 -0.00002 0.00000 -0.00015 -0.00015 2.03661 A5 1.90150 0.00002 0.00000 0.00046 0.00046 1.90196 A6 1.91065 -0.00004 0.00000 -0.00073 -0.00073 1.90992 A7 1.91788 0.00005 0.00000 0.00049 0.00049 1.91837 A8 1.92434 -0.00003 0.00000 -0.00058 -0.00058 1.92375 A9 1.75104 0.00003 0.00000 0.00064 0.00064 1.75168 A10 1.95285 0.00004 0.00000 0.00022 0.00022 1.95307 A11 1.90015 0.00007 0.00000 0.00057 0.00057 1.90072 A12 1.92595 -0.00003 0.00000 -0.00017 -0.00017 1.92579 A13 1.91119 -0.00008 0.00000 -0.00046 -0.00046 1.91073 A14 1.91101 0.00000 0.00000 -0.00007 -0.00007 1.91094 A15 1.86031 0.00000 0.00000 -0.00011 -0.00011 1.86020 A16 1.93166 0.00005 0.00000 0.00030 0.00030 1.93196 A17 1.93838 0.00003 0.00000 0.00020 0.00020 1.93858 A18 1.94509 -0.00007 0.00000 -0.00048 -0.00048 1.94461 A19 1.88148 -0.00003 0.00000 -0.00001 -0.00001 1.88147 A20 1.87938 0.00001 0.00000 -0.00000 -0.00000 1.87937 A21 1.88537 0.00001 0.00000 -0.00000 -0.00000 1.88537 A22 2.10921 0.00002 0.00000 0.00008 0.00008 2.10929 A23 2.08503 -0.00001 0.00000 -0.00005 -0.00005 2.08498 A24 2.08895 -0.00001 0.00000 -0.00003 -0.00003 2.08892 A25 2.09464 -0.00000 0.00000 -0.00001 -0.00001 2.09463 A26 2.09077 0.00001 0.00000 0.00003 0.00003 2.09081 A27 2.09777 -0.00000 0.00000 -0.00002 -0.00002 2.09775 A28 2.08801 -0.00001 0.00000 -0.00003 -0.00003 2.08798 A29 2.09825 0.00000 0.00000 -0.00000 -0.00000 2.09825 A30 2.09692 0.00001 0.00000 0.00003 0.00003 2.09695 A31 2.09877 0.00001 0.00000 0.00003 0.00003 2.09879 A32 2.09455 -0.00001 0.00000 -0.00002 -0.00002 2.09453 A33 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A34 2.10546 0.00001 0.00000 0.00004 0.00004 2.10549 A35 2.09042 -0.00001 0.00000 -0.00002 -0.00002 2.09040 A36 2.08717 -0.00001 0.00000 -0.00001 -0.00001 2.08715 D1 2.27552 -0.00005 0.00000 -0.00027 -0.00027 2.27526 D2 -1.82400 0.00001 0.00000 0.00068 0.00068 -1.82332 D3 0.07509 0.00005 0.00000 0.00130 0.00130 0.07638 D4 -0.85075 -0.00006 0.00000 -0.00063 -0.00063 -0.85137 D5 1.33291 0.00001 0.00000 0.00032 0.00032 1.33323 D6 -3.05118 0.00004 0.00000 0.00093 0.00093 -3.05025 D7 -3.11807 -0.00001 0.00000 -0.00044 -0.00044 -3.11850 D8 0.02396 -0.00001 0.00000 -0.00024 -0.00024 0.02372 D9 0.00870 -0.00001 0.00000 -0.00009 -0.00009 0.00861 D10 -3.13247 0.00000 0.00000 0.00011 0.00011 -3.13235 D11 3.12267 0.00001 0.00000 0.00043 0.00043 3.12310 D12 -0.03665 0.00001 0.00000 0.00026 0.00026 -0.03638 D13 -0.00373 0.00001 0.00000 0.00007 0.00007 -0.00367 D14 3.12013 -0.00000 0.00000 -0.00009 -0.00009 3.12004 D15 -2.05511 0.00006 0.00000 -0.00088 -0.00088 -2.05599 D16 0.05969 0.00003 0.00000 -0.00093 -0.00093 0.05876 D17 2.09563 0.00005 0.00000 -0.00082 -0.00082 2.09481 D18 2.05270 0.00001 0.00000 -0.00181 -0.00181 2.05088 D19 -2.11568 -0.00002 0.00000 -0.00186 -0.00186 -2.11755 D20 -0.07974 0.00000 0.00000 -0.00175 -0.00175 -0.08150 D21 0.13849 -0.00004 0.00000 -0.00253 -0.00253 0.13596 D22 2.25330 -0.00007 0.00000 -0.00258 -0.00257 2.25072 D23 -1.99395 -0.00005 0.00000 -0.00247 -0.00247 -1.99641 D24 3.11987 0.00002 0.00000 0.00023 0.00023 3.12011 D25 -1.07414 0.00004 0.00000 0.00055 0.00055 -1.07359 D26 1.02893 0.00002 0.00000 0.00035 0.00035 1.02929 D27 1.01147 -0.00004 0.00000 -0.00032 -0.00032 1.01115 D28 3.10064 -0.00002 0.00000 0.00000 0.00000 3.10064 D29 -1.07947 -0.00003 0.00000 -0.00019 -0.00019 -1.07967 D30 -1.02235 0.00000 0.00000 0.00012 0.00012 -1.02223 D31 1.06683 0.00002 0.00000 0.00043 0.00043 1.06726 D32 -3.11329 0.00001 0.00000 0.00024 0.00024 -3.11305 D33 -0.00739 0.00001 0.00000 0.00014 0.00014 -0.00726 D34 3.13661 0.00000 0.00000 0.00002 0.00002 3.13663 D35 3.13377 -0.00000 0.00000 -0.00006 -0.00006 3.13370 D36 -0.00542 -0.00001 0.00000 -0.00018 -0.00018 -0.00560 D37 0.00099 -0.00000 0.00000 -0.00016 -0.00016 0.00082 D38 -3.13823 -0.00001 0.00000 -0.00018 -0.00018 -3.13841 D39 3.14016 -0.00000 0.00000 -0.00005 -0.00005 3.14012 D40 0.00095 -0.00000 0.00000 -0.00007 -0.00007 0.00088 D41 0.00393 0.00000 0.00000 0.00014 0.00014 0.00407 D42 -3.13515 0.00000 0.00000 0.00013 0.00013 -3.13502 D43 -3.14004 0.00000 0.00000 0.00016 0.00016 -3.13988 D44 0.00407 0.00000 0.00000 0.00015 0.00015 0.00422 D45 -0.00253 -0.00000 0.00000 -0.00010 -0.00010 -0.00263 D46 -3.12643 0.00000 0.00000 0.00006 0.00006 -3.12636 D47 3.13656 -0.00000 0.00000 -0.00008 -0.00008 3.13647 D48 0.01266 0.00000 0.00000 0.00008 0.00008 0.01274 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.003115 0.001800 NO RMS Displacement 0.000815 0.001200 YES Predicted change in Energy=-4.750390D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001240 0.005601 0.005566 2 6 0 -0.005226 0.014751 1.504180 3 6 0 1.370861 0.010970 2.200584 4 6 0 1.573983 -1.241594 3.057221 5 1 0 2.561642 -1.234439 3.523196 6 1 0 0.828735 -1.297377 3.854660 7 1 0 1.496440 -2.152163 2.457552 8 6 0 -0.791178 -0.919229 -0.679361 9 6 0 -0.787277 -0.969777 -2.069793 10 6 0 0.003195 -0.086883 -2.795114 11 6 0 0.789978 0.845588 -2.122239 12 6 0 0.788900 0.890285 -0.735388 13 1 0 1.393998 1.629196 -0.223462 14 1 0 1.404088 1.541059 -2.681980 15 1 0 0.006558 -0.121325 -3.877975 16 1 0 -1.403660 -1.697678 -2.583798 17 1 0 -1.415769 -1.605991 -0.118700 18 1 0 2.152364 0.062445 1.439937 19 1 0 1.483092 0.898477 2.822156 20 35 0 -1.108352 1.601364 2.154511 21 1 0 -0.612854 -0.808306 1.868911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498647 0.000000 3 C 2.588590 1.542274 0.000000 4 C 3.653686 2.546417 1.531013 0.000000 5 H 4.525460 3.496529 2.172166 1.092087 0.000000 6 H 4.147546 2.818142 2.177530 1.092893 1.765445 7 H 3.593219 2.803468 2.181959 1.093047 1.764220 8 C 1.395864 2.501578 3.719377 4.433954 5.385374 9 C 2.424114 3.788691 4.884214 5.651168 6.524326 10 C 2.802210 4.300503 5.180452 6.168513 6.912567 11 C 2.420570 3.804412 4.440812 5.638953 6.271861 12 C 1.398571 2.532363 3.119584 4.420989 5.078642 13 H 2.152952 2.747545 2.914651 4.363107 4.858111 14 H 3.399335 4.673298 5.116806 6.380473 6.895471 15 H 3.885623 5.383888 6.231189 7.197831 7.908528 16 H 3.401874 4.647537 5.788589 6.394956 7.296135 17 H 2.147921 2.692615 3.969754 4.376971 5.405669 18 H 2.588177 2.159073 1.091778 2.156536 2.487848 19 H 3.306607 2.175574 1.089319 2.154859 2.490794 20 Br 2.896570 2.038911 2.945840 4.011510 4.835693 21 H 2.123340 1.086124 2.171715 2.526276 3.604951 6 7 8 9 10 6 H 0.000000 7 H 1.768728 0.000000 8 C 4.829540 4.073517 0.000000 9 C 6.149631 5.206751 1.391356 0.000000 10 C 6.809280 5.838292 2.408368 1.389402 0.000000 11 C 6.349577 5.519065 2.774262 2.405417 1.393302 12 C 5.084878 4.466762 2.402941 2.779352 2.411361 13 H 5.051280 4.636486 3.387818 3.862843 3.390082 14 H 7.149504 6.329550 3.857809 3.388384 2.150697 15 H 7.864650 6.817841 3.391780 2.149318 1.083414 16 H 6.826241 5.833725 2.146625 1.083499 2.149082 17 H 4.573907 3.926364 1.084480 2.146284 3.388855 18 H 3.071155 2.523938 3.757598 4.693098 4.751513 19 H 2.513169 3.072380 4.553788 5.707549 5.891923 20 Br 3.878854 4.578836 3.805892 4.955663 5.346447 21 H 2.502112 2.569352 2.556911 3.945870 4.759527 11 12 13 14 15 11 C 0.000000 12 C 1.387572 0.000000 13 H 2.141083 1.083606 0.000000 14 H 1.083568 2.142704 2.460118 0.000000 15 H 2.152040 3.392826 4.283081 2.479318 0.000000 16 H 3.390175 3.862834 4.946329 4.287482 2.479616 17 H 3.858721 3.387073 4.286281 4.942259 4.284787 18 H 3.893392 2.697478 2.407638 4.442568 5.737459 19 H 4.993020 3.624651 3.133318 5.542082 6.936275 20 Br 4.739772 3.529407 3.452142 5.450471 6.371936 21 H 4.542310 3.410645 3.787730 5.504378 5.820852 16 17 18 19 20 16 H 0.000000 17 H 2.466832 0.000000 18 H 5.650998 4.236106 0.000000 19 H 6.655652 4.829533 1.748544 0.000000 20 Br 5.781216 3.943237 3.675752 2.766836 0.000000 21 H 4.609010 2.287263 2.930641 2.866143 2.476610 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 -0.792467 0.251212 -0.118732 2 6 0 0.673821 0.518392 -0.275439 3 6 0 1.280909 1.605763 0.634329 4 6 0 1.848524 2.775396 -0.174233 5 1 0 2.253210 3.542735 0.489149 6 1 0 2.655412 2.443267 -0.832289 7 1 0 1.078699 3.243782 -0.792889 8 6 0 -1.610983 0.218695 -1.248958 9 6 0 -2.980119 0.000174 -1.132385 10 6 0 -3.548142 -0.197808 0.120049 11 6 0 -2.739657 -0.175016 1.254563 12 6 0 -1.375378 0.048874 1.136367 13 1 0 -0.754534 0.050248 2.024485 14 1 0 -3.175308 -0.334777 2.233749 15 1 0 -4.613418 -0.371188 0.214460 16 1 0 -3.600125 -0.017078 -2.020790 17 1 0 -1.172083 0.365290 -2.229760 18 1 0 0.507167 1.972866 1.311484 19 1 0 2.065544 1.181551 1.259635 20 35 0 1.694975 -1.231033 -0.043245 21 1 0 0.892255 0.735375 -1.317009 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3377639 0.5815863 0.4828554 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 737.6080434802 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= 2.08D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272945/Gau-183476.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000137 0.000038 0.000061 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83153239 A.U. after 8 cycles NFock= 8 Conv=0.53D-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 0.000021947 -0.000009209 -0.000048921 2 6 -0.000127583 0.000123589 0.000097613 3 6 0.000026376 -0.000002393 -0.000014331 4 6 -0.000001960 -0.000000908 0.000024928 5 1 -0.000003285 0.000001057 0.000003846 6 1 0.000005182 -0.000005784 -0.000005755 7 1 0.000001185 -0.000003709 -0.000011651 8 6 0.000007574 0.000001784 -0.000000453 9 6 -0.000002126 0.000000435 -0.000000480 10 6 -0.000003954 0.000001842 0.000000586 11 6 0.000001700 0.000000551 0.000000621 12 6 -0.000005677 -0.000008864 -0.000000588 13 1 0.000002652 0.000000124 0.000001169 14 1 -0.000001122 0.000000055 0.000000436 15 1 0.000001808 -0.000002445 -0.000000397 16 1 -0.000000330 -0.000000486 0.000000300 17 1 -0.000001060 -0.000001988 0.000000182 18 1 0.000008646 -0.000018713 0.000009149 19 1 0.000000290 0.000011052 -0.000016955 20 35 0.000041079 -0.000049554 -0.000019337 21 1 0.000028658 -0.000036437 -0.000019960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127583 RMS 0.000029291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067091 RMS 0.000010984 Search for a saddle point. Step number 5 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00551 0.00388 0.00790 0.01589 0.02141 Eigenvalues --- 0.02170 0.02185 0.02194 0.02203 0.02214 Eigenvalues --- 0.02217 0.02225 0.03603 0.04172 0.04814 Eigenvalues --- 0.05362 0.05481 0.05563 0.08234 0.11289 Eigenvalues --- 0.11787 0.13428 0.15914 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16065 Eigenvalues --- 0.18922 0.21940 0.22000 0.22015 0.23187 Eigenvalues --- 0.23486 0.24995 0.28576 0.29353 0.32519 Eigenvalues --- 0.34468 0.34486 0.34574 0.34591 0.34890 Eigenvalues --- 0.35260 0.35458 0.35559 0.35567 0.35575 Eigenvalues --- 0.35585 0.42399 0.42533 0.46334 0.46565 Eigenvalues --- 0.47173 0.47524 Eigenvectors required to have negative eigenvalues: D15 D17 D21 D18 D23 1 0.33599 0.33164 0.32461 0.32397 0.32027 D20 D16 D22 D19 D27 1 0.31963 0.31805 0.30667 0.30603 -0.09639 RFO step: Lambda0=7.738842340D-08 Lambda=-1.49628128D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00093584 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83203 0.00005 0.00000 0.00019 0.00019 2.83222 R2 2.63780 -0.00000 0.00000 0.00000 0.00000 2.63780 R3 2.64292 -0.00001 0.00000 -0.00001 -0.00001 2.64290 R4 2.91448 0.00003 0.00000 0.00016 0.00016 2.91463 R5 3.85298 -0.00007 0.00000 -0.00054 -0.00054 3.85245 R6 2.05248 0.00001 0.00000 0.00002 0.00002 2.05249 R7 2.89319 0.00001 0.00000 0.00007 0.00007 2.89326 R8 2.06316 -0.00000 0.00000 0.00001 0.00001 2.06317 R9 2.05851 -0.00000 0.00000 -0.00003 -0.00003 2.05848 R10 2.06375 -0.00000 0.00000 0.00000 0.00000 2.06375 R11 2.06527 -0.00001 0.00000 -0.00002 -0.00002 2.06525 R12 2.06556 0.00001 0.00000 0.00002 0.00002 2.06558 R13 2.62928 -0.00000 0.00000 0.00000 0.00000 2.62929 R14 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R15 2.62559 -0.00000 0.00000 -0.00001 -0.00001 2.62558 R16 2.04752 0.00000 0.00000 0.00000 0.00000 2.04752 R17 2.63296 0.00000 0.00000 0.00000 0.00000 2.63296 R18 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R19 2.62213 -0.00000 0.00000 -0.00000 -0.00000 2.62213 R20 2.04765 -0.00000 0.00000 -0.00000 -0.00000 2.04764 R21 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 2.08657 -0.00000 0.00000 -0.00001 -0.00001 2.08657 A2 2.12636 0.00000 0.00000 0.00004 0.00004 2.12640 A3 2.07016 -0.00000 0.00000 -0.00003 -0.00003 2.07013 A4 2.03661 -0.00003 0.00000 -0.00020 -0.00020 2.03641 A5 1.90196 0.00002 0.00000 0.00021 0.00021 1.90217 A6 1.90992 0.00000 0.00000 -0.00030 -0.00030 1.90962 A7 1.91837 0.00001 0.00000 0.00018 0.00018 1.91855 A8 1.92375 -0.00001 0.00000 -0.00026 -0.00026 1.92349 A9 1.75168 0.00001 0.00000 0.00047 0.00047 1.75215 A10 1.95307 -0.00000 0.00000 -0.00003 -0.00003 1.95304 A11 1.90072 0.00002 0.00000 0.00020 0.00020 1.90091 A12 1.92579 -0.00001 0.00000 -0.00003 -0.00003 1.92576 A13 1.91073 -0.00001 0.00000 -0.00031 -0.00031 1.91043 A14 1.91094 0.00001 0.00000 0.00018 0.00018 1.91112 A15 1.86020 -0.00000 0.00000 -0.00002 -0.00002 1.86018 A16 1.93196 0.00000 0.00000 0.00006 0.00006 1.93202 A17 1.93858 0.00001 0.00000 0.00016 0.00016 1.93874 A18 1.94461 -0.00001 0.00000 -0.00022 -0.00022 1.94439 A19 1.88147 -0.00000 0.00000 0.00003 0.00003 1.88150 A20 1.87937 0.00000 0.00000 -0.00003 -0.00003 1.87935 A21 1.88537 0.00000 0.00000 -0.00000 -0.00000 1.88537 A22 2.10929 0.00000 0.00000 0.00002 0.00002 2.10931 A23 2.08498 0.00000 0.00000 -0.00001 -0.00001 2.08497 A24 2.08892 -0.00000 0.00000 -0.00002 -0.00002 2.08891 A25 2.09463 -0.00000 0.00000 -0.00001 -0.00001 2.09462 A26 2.09081 0.00000 0.00000 0.00001 0.00001 2.09081 A27 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A28 2.08798 -0.00000 0.00000 -0.00001 -0.00001 2.08797 A29 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A30 2.09695 0.00000 0.00000 0.00001 0.00001 2.09696 A31 2.09879 -0.00000 0.00000 0.00000 0.00000 2.09880 A32 2.09453 0.00000 0.00000 -0.00000 -0.00000 2.09452 A33 2.08986 -0.00000 0.00000 0.00000 0.00000 2.08986 A34 2.10549 0.00000 0.00000 0.00002 0.00002 2.10551 A35 2.09040 -0.00000 0.00000 -0.00001 -0.00001 2.09039 A36 2.08715 -0.00000 0.00000 -0.00000 -0.00000 2.08715 D1 2.27526 -0.00001 0.00000 0.00020 0.00020 2.27546 D2 -1.82332 -0.00001 0.00000 0.00047 0.00047 -1.82285 D3 0.07638 0.00002 0.00000 0.00098 0.00098 0.07736 D4 -0.85137 -0.00001 0.00000 0.00003 0.00003 -0.85135 D5 1.33323 -0.00001 0.00000 0.00030 0.00030 1.33353 D6 -3.05025 0.00002 0.00000 0.00081 0.00081 -3.04944 D7 -3.11850 -0.00000 0.00000 -0.00009 -0.00009 -3.11860 D8 0.02372 -0.00000 0.00000 -0.00006 -0.00006 0.02366 D9 0.00861 -0.00000 0.00000 0.00007 0.00007 0.00868 D10 -3.13235 -0.00000 0.00000 0.00010 0.00010 -3.13225 D11 3.12310 0.00000 0.00000 0.00010 0.00010 3.12320 D12 -0.03638 0.00000 0.00000 0.00014 0.00014 -0.03625 D13 -0.00367 0.00000 0.00000 -0.00007 -0.00007 -0.00373 D14 3.12004 0.00000 0.00000 -0.00003 -0.00003 3.12000 D15 -2.05599 0.00001 0.00000 0.00166 0.00166 -2.05434 D16 0.05876 0.00000 0.00000 0.00139 0.00139 0.06015 D17 2.09481 0.00000 0.00000 0.00146 0.00146 2.09627 D18 2.05088 0.00000 0.00000 0.00137 0.00137 2.05225 D19 -2.11755 -0.00001 0.00000 0.00110 0.00110 -2.11644 D20 -0.08150 -0.00000 0.00000 0.00118 0.00118 -0.08032 D21 0.13596 -0.00001 0.00000 0.00085 0.00085 0.13682 D22 2.25072 -0.00002 0.00000 0.00058 0.00058 2.25130 D23 -1.99641 -0.00002 0.00000 0.00066 0.00066 -1.99576 D24 3.12011 0.00001 0.00000 -0.00063 -0.00063 3.11947 D25 -1.07359 0.00001 0.00000 -0.00045 -0.00045 -1.07404 D26 1.02929 0.00001 0.00000 -0.00050 -0.00050 1.02879 D27 1.01115 -0.00000 0.00000 -0.00065 -0.00065 1.01050 D28 3.10064 0.00000 0.00000 -0.00047 -0.00047 3.10017 D29 -1.07967 -0.00000 0.00000 -0.00052 -0.00052 -1.08019 D30 -1.02223 -0.00000 0.00000 -0.00055 -0.00055 -1.02279 D31 1.06726 0.00000 0.00000 -0.00038 -0.00038 1.06688 D32 -3.11305 0.00000 0.00000 -0.00042 -0.00042 -3.11347 D33 -0.00726 0.00000 0.00000 -0.00002 -0.00002 -0.00728 D34 3.13663 0.00000 0.00000 -0.00004 -0.00004 3.13659 D35 3.13370 -0.00000 0.00000 -0.00005 -0.00005 3.13365 D36 -0.00560 -0.00000 0.00000 -0.00007 -0.00007 -0.00567 D37 0.00082 0.00000 0.00000 -0.00003 -0.00003 0.00079 D38 -3.13841 -0.00000 0.00000 -0.00007 -0.00007 -3.13848 D39 3.14012 0.00000 0.00000 -0.00002 -0.00002 3.14010 D40 0.00088 -0.00000 0.00000 -0.00005 -0.00005 0.00083 D41 0.00407 -0.00000 0.00000 0.00004 0.00004 0.00411 D42 -3.13502 -0.00000 0.00000 0.00005 0.00005 -3.13497 D43 -3.13988 0.00000 0.00000 0.00007 0.00007 -3.13980 D44 0.00422 0.00000 0.00000 0.00008 0.00008 0.00430 D45 -0.00263 -0.00000 0.00000 0.00001 0.00001 -0.00261 D46 -3.12636 0.00000 0.00000 -0.00002 -0.00002 -3.12638 D47 3.13647 -0.00000 0.00000 0.00000 0.00000 3.13648 D48 0.01274 -0.00000 0.00000 -0.00003 -0.00003 0.01271 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004158 0.001800 NO RMS Displacement 0.000936 0.001200 YES Predicted change in Energy=-3.611926D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001350 0.005813 0.005805 2 6 0 -0.005706 0.015420 1.504515 3 6 0 1.370418 0.011664 2.201029 4 6 0 1.574227 -1.241822 3.056215 5 1 0 2.562081 -1.235003 3.521786 6 1 0 0.829314 -1.298900 3.853859 7 1 0 1.496726 -2.151621 2.455352 8 6 0 -0.791430 -0.918964 -0.679031 9 6 0 -0.787311 -0.969890 -2.069451 10 6 0 0.003516 -0.087403 -2.794869 11 6 0 0.790398 0.845062 -2.122099 12 6 0 0.789096 0.890118 -0.735261 13 1 0 1.394295 1.629013 -0.223425 14 1 0 1.404756 1.540250 -2.681916 15 1 0 0.007101 -0.122175 -3.877720 16 1 0 -1.403788 -1.697776 -2.583366 17 1 0 -1.416340 -1.605383 -0.118302 18 1 0 2.152091 0.064229 1.440623 19 1 0 1.482120 0.898604 2.823475 20 35 0 -1.108976 1.601751 2.154400 21 1 0 -0.612960 -0.808013 1.869047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498747 0.000000 3 C 2.588589 1.542357 0.000000 4 C 3.652949 2.546491 1.531048 0.000000 5 H 4.524702 3.496637 2.172243 1.092090 0.000000 6 H 4.147264 2.818531 2.177664 1.092881 1.765456 7 H 3.591523 2.803116 2.181843 1.093058 1.764215 8 C 1.395865 2.501661 3.719463 4.433129 5.384495 9 C 2.424132 3.788796 4.884285 5.650066 6.523085 10 C 2.802229 4.300623 5.180466 6.167252 6.911105 11 C 2.420574 3.804526 4.440767 5.637766 6.270484 12 C 1.398563 2.532470 3.119522 4.420055 5.077604 13 H 2.152940 2.747628 2.914509 4.362351 4.857254 14 H 3.399334 4.673405 5.116728 6.379247 6.894008 15 H 3.885643 5.384009 6.231191 7.196454 7.906896 16 H 3.401889 4.647627 5.788682 6.393851 7.294872 17 H 2.147918 2.692662 3.969907 4.376440 5.405115 18 H 2.588325 2.159295 1.091784 2.156347 2.487435 19 H 3.307118 2.175614 1.089302 2.155012 2.491231 20 Br 2.896604 2.038627 2.945836 4.012326 4.836691 21 H 2.123218 1.086133 2.171607 2.526132 3.604824 6 7 8 9 10 6 H 0.000000 7 H 1.768727 0.000000 8 C 4.828898 4.071788 0.000000 9 C 6.148766 5.204531 1.391358 0.000000 10 C 6.808469 5.835708 2.408361 1.389396 0.000000 11 C 6.349029 5.516527 2.774241 2.405408 1.393303 12 C 5.084628 4.464631 2.402915 2.779344 2.411363 13 H 5.051349 4.634602 3.387795 3.862837 3.390085 14 H 7.149004 6.326918 3.857786 3.388373 2.150694 15 H 7.863716 6.815089 3.391775 2.149314 1.083415 16 H 6.825226 5.831606 2.146630 1.083499 2.149078 17 H 4.573288 3.925306 1.084482 2.146278 3.388844 18 H 3.071086 2.523721 3.758181 4.693624 4.751712 19 H 2.513338 3.072393 4.554134 5.708092 5.892731 20 Br 3.880581 4.579089 3.805676 4.955575 5.346601 21 H 2.502120 2.569010 2.556730 3.945677 4.759353 11 12 13 14 15 11 C 0.000000 12 C 1.387571 0.000000 13 H 2.141083 1.083609 0.000000 14 H 1.083567 2.142703 2.460116 0.000000 15 H 2.152047 3.392831 4.283088 2.479323 0.000000 16 H 3.390168 3.862827 4.946323 4.287475 2.479613 17 H 3.858701 3.387051 4.286262 4.942236 4.284777 18 H 3.893187 2.697095 2.406629 4.442126 5.737640 19 H 4.994002 3.625598 3.134456 5.543197 6.937124 20 Br 4.740111 3.529765 3.452703 5.450925 6.372129 21 H 4.542172 3.410548 3.787692 5.504252 5.820669 16 17 18 19 20 16 H 0.000000 17 H 2.466826 0.000000 18 H 5.651675 4.236928 0.000000 19 H 6.656094 4.829604 1.748520 0.000000 20 Br 5.781022 3.942760 3.675325 2.766922 0.000000 21 H 4.608803 2.287089 2.930847 2.865805 2.476776 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 -0.792349 0.250931 -0.118699 2 6 0 0.674040 0.518101 -0.275441 3 6 0 1.280800 1.605994 0.634062 4 6 0 1.846298 2.776486 -0.174807 5 1 0 2.250201 3.544462 0.488318 6 1 0 2.653234 2.445673 -0.833448 7 1 0 1.075274 3.243667 -0.792901 8 6 0 -1.610746 0.217657 -1.248989 9 6 0 -2.979870 -0.000967 -1.132460 10 6 0 -3.548010 -0.198327 0.120012 11 6 0 -2.739643 -0.174845 1.254597 12 6 0 -1.375380 0.049153 1.136427 13 1 0 -0.754632 0.051084 2.024614 14 1 0 -3.175373 -0.334162 2.233818 15 1 0 -4.613286 -0.371724 0.214403 16 1 0 -3.599775 -0.018771 -2.020926 17 1 0 -1.171752 0.363714 -2.229832 18 1 0 0.507364 1.972375 1.311966 19 1 0 2.066372 1.182456 1.258619 20 35 0 1.695413 -1.230836 -0.043023 21 1 0 0.892093 0.735374 -1.317041 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3375478 0.5816226 0.4828560 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 737.6073117143 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= 2.08D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272945/Gau-183476.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000129 -0.000001 -0.000147 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2923.83153241 A.U. after 8 cycles NFock= 8 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 0.000003242 0.000010206 -0.000027104 2 6 -0.000043399 0.000040996 0.000043314 3 6 0.000025967 -0.000010416 -0.000013325 4 6 -0.000009291 -0.000002314 -0.000000067 5 1 -0.000005578 0.000008149 0.000003326 6 1 -0.000002208 -0.000000188 -0.000003923 7 1 0.000004445 -0.000006869 0.000000592 8 6 0.000005714 -0.000002482 0.000003564 9 6 -0.000001850 -0.000002283 0.000004144 10 6 0.000001293 0.000004933 -0.000000691 11 6 -0.000000147 -0.000001265 -0.000004084 12 6 -0.000003220 -0.000003865 0.000008150 13 1 0.000001922 0.000000350 -0.000001593 14 1 0.000000783 0.000000193 -0.000000016 15 1 0.000000469 -0.000000175 0.000000150 16 1 -0.000000511 -0.000000150 0.000001175 17 1 0.000000706 -0.000003105 -0.000000028 18 1 -0.000012551 -0.000000063 -0.000001669 19 1 -0.000000216 0.000010881 0.000003294 20 35 0.000032285 -0.000036624 -0.000017411 21 1 0.000002143 -0.000005909 0.000002204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043399 RMS 0.000013088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051658 RMS 0.000006369 Search for a saddle point. Step number 6 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00328 0.00458 0.00848 0.01573 0.02130 Eigenvalues --- 0.02174 0.02182 0.02193 0.02200 0.02216 Eigenvalues --- 0.02217 0.02225 0.03603 0.03717 0.04818 Eigenvalues --- 0.05363 0.05491 0.05575 0.08269 0.11284 Eigenvalues --- 0.11674 0.13625 0.15964 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16123 Eigenvalues --- 0.18929 0.21952 0.22000 0.22024 0.23182 Eigenvalues --- 0.23501 0.24995 0.28651 0.29355 0.32465 Eigenvalues --- 0.34469 0.34486 0.34576 0.34597 0.34909 Eigenvalues --- 0.35262 0.35458 0.35560 0.35567 0.35575 Eigenvalues --- 0.35585 0.42403 0.42533 0.46334 0.46565 Eigenvalues --- 0.47176 0.47524 Eigenvectors required to have negative eigenvalues: D17 D20 D23 D15 D18 1 0.33881 0.33797 0.33471 0.33455 0.33372 D21 D16 D19 D22 D27 1 0.33045 0.32653 0.32570 0.32243 -0.02938 RFO step: Lambda0=1.040619780D-08 Lambda=-4.58104767D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039448 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83222 0.00002 0.00000 0.00005 0.00005 2.83227 R2 2.63780 -0.00000 0.00000 -0.00001 -0.00001 2.63779 R3 2.64290 -0.00000 0.00000 -0.00001 -0.00001 2.64289 R4 2.91463 -0.00000 0.00000 -0.00002 -0.00002 2.91461 R5 3.85245 -0.00005 0.00000 -0.00037 -0.00037 3.85208 R6 2.05249 0.00000 0.00000 0.00001 0.00001 2.05250 R7 2.89326 -0.00000 0.00000 0.00000 0.00000 2.89326 R8 2.06317 -0.00001 0.00000 -0.00003 -0.00003 2.06315 R9 2.05848 0.00001 0.00000 0.00003 0.00003 2.05851 R10 2.06375 -0.00000 0.00000 -0.00001 -0.00001 2.06374 R11 2.06525 -0.00000 0.00000 -0.00000 -0.00000 2.06524 R12 2.06558 0.00001 0.00000 0.00001 0.00001 2.06559 R13 2.62929 -0.00000 0.00000 -0.00000 -0.00000 2.62928 R14 2.04937 0.00000 0.00000 0.00000 0.00000 2.04938 R15 2.62558 0.00000 0.00000 0.00001 0.00001 2.62559 R16 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 R17 2.63296 -0.00000 0.00000 -0.00000 -0.00000 2.63296 R18 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 R19 2.62213 0.00000 0.00000 0.00000 0.00000 2.62213 R20 2.04764 0.00000 0.00000 0.00000 0.00000 2.04765 R21 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 A1 2.08657 -0.00000 0.00000 -0.00001 -0.00001 2.08656 A2 2.12640 -0.00000 0.00000 0.00000 0.00000 2.12640 A3 2.07013 0.00000 0.00000 0.00001 0.00001 2.07014 A4 2.03641 -0.00001 0.00000 -0.00005 -0.00005 2.03636 A5 1.90217 0.00000 0.00000 0.00001 0.00001 1.90218 A6 1.90962 0.00001 0.00000 -0.00002 -0.00002 1.90960 A7 1.91855 -0.00000 0.00000 0.00003 0.00003 1.91858 A8 1.92349 -0.00000 0.00000 -0.00007 -0.00007 1.92342 A9 1.75215 0.00000 0.00000 0.00013 0.00013 1.75229 A10 1.95304 -0.00001 0.00000 -0.00007 -0.00007 1.95297 A11 1.90091 -0.00000 0.00000 0.00002 0.00002 1.90094 A12 1.92576 -0.00000 0.00000 -0.00005 -0.00005 1.92571 A13 1.91043 0.00001 0.00000 0.00007 0.00007 1.91049 A14 1.91112 0.00000 0.00000 0.00001 0.00001 1.91113 A15 1.86018 -0.00000 0.00000 0.00003 0.00003 1.86021 A16 1.93202 -0.00001 0.00000 -0.00005 -0.00005 1.93197 A17 1.93874 -0.00000 0.00000 -0.00002 -0.00002 1.93872 A18 1.94439 0.00001 0.00000 0.00006 0.00006 1.94446 A19 1.88150 0.00000 0.00000 0.00000 0.00000 1.88150 A20 1.87935 0.00000 0.00000 0.00001 0.00001 1.87936 A21 1.88537 -0.00000 0.00000 -0.00000 -0.00000 1.88536 A22 2.10931 -0.00000 0.00000 -0.00001 -0.00001 2.10930 A23 2.08497 0.00000 0.00000 0.00001 0.00001 2.08498 A24 2.08891 -0.00000 0.00000 -0.00000 -0.00000 2.08890 A25 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A26 2.09081 -0.00000 0.00000 -0.00001 -0.00001 2.09081 A27 2.09775 0.00000 0.00000 0.00001 0.00001 2.09775 A28 2.08797 -0.00000 0.00000 0.00000 0.00000 2.08797 A29 2.09825 0.00000 0.00000 0.00000 0.00000 2.09826 A30 2.09696 -0.00000 0.00000 -0.00000 -0.00000 2.09695 A31 2.09880 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A32 2.09452 0.00000 0.00000 0.00001 0.00001 2.09453 A33 2.08986 0.00000 0.00000 -0.00000 -0.00000 2.08986 A34 2.10551 -0.00000 0.00000 -0.00000 -0.00000 2.10551 A35 2.09039 0.00000 0.00000 0.00001 0.00001 2.09040 A36 2.08715 -0.00000 0.00000 -0.00001 -0.00001 2.08714 D1 2.27546 -0.00000 0.00000 -0.00013 -0.00013 2.27533 D2 -1.82285 -0.00001 0.00000 -0.00012 -0.00012 -1.82297 D3 0.07736 0.00000 0.00000 0.00003 0.00003 0.07739 D4 -0.85135 -0.00000 0.00000 -0.00019 -0.00019 -0.85153 D5 1.33353 -0.00001 0.00000 -0.00018 -0.00018 1.33335 D6 -3.04944 0.00000 0.00000 -0.00003 -0.00003 -3.04947 D7 -3.11860 -0.00000 0.00000 -0.00013 -0.00013 -3.11873 D8 0.02366 -0.00000 0.00000 -0.00010 -0.00010 0.02355 D9 0.00868 -0.00000 0.00000 -0.00007 -0.00007 0.00861 D10 -3.13225 -0.00000 0.00000 -0.00005 -0.00005 -3.13230 D11 3.12320 0.00000 0.00000 0.00013 0.00013 3.12333 D12 -0.03625 0.00000 0.00000 0.00008 0.00008 -0.03616 D13 -0.00373 0.00000 0.00000 0.00007 0.00007 -0.00366 D14 3.12000 0.00000 0.00000 0.00002 0.00002 3.12003 D15 -2.05434 -0.00001 0.00000 0.00063 0.00063 -2.05371 D16 0.06015 -0.00000 0.00000 0.00069 0.00069 0.06083 D17 2.09627 -0.00000 0.00000 0.00070 0.00070 2.09698 D18 2.05225 -0.00000 0.00000 0.00063 0.00063 2.05289 D19 -2.11644 0.00000 0.00000 0.00069 0.00069 -2.11575 D20 -0.08032 0.00000 0.00000 0.00071 0.00071 -0.07961 D21 0.13682 -0.00000 0.00000 0.00050 0.00050 0.13731 D22 2.25130 0.00000 0.00000 0.00055 0.00055 2.25186 D23 -1.99576 -0.00000 0.00000 0.00057 0.00057 -1.99519 D24 3.11947 0.00001 0.00000 0.00050 0.00050 3.11997 D25 -1.07404 0.00000 0.00000 0.00045 0.00045 -1.07359 D26 1.02879 0.00001 0.00000 0.00048 0.00048 1.02927 D27 1.01050 0.00001 0.00000 0.00047 0.00047 1.01096 D28 3.10017 0.00000 0.00000 0.00042 0.00042 3.10059 D29 -1.08019 0.00001 0.00000 0.00045 0.00045 -1.07974 D30 -1.02279 0.00000 0.00000 0.00039 0.00039 -1.02240 D31 1.06688 -0.00000 0.00000 0.00035 0.00035 1.06723 D32 -3.11347 -0.00000 0.00000 0.00037 0.00037 -3.11310 D33 -0.00728 0.00000 0.00000 0.00003 0.00003 -0.00725 D34 3.13659 0.00000 0.00000 0.00003 0.00003 3.13661 D35 3.13365 0.00000 0.00000 0.00000 0.00000 3.13365 D36 -0.00567 0.00000 0.00000 -0.00000 -0.00000 -0.00567 D37 0.00079 0.00000 0.00000 0.00002 0.00002 0.00081 D38 -3.13848 0.00000 0.00000 -0.00002 -0.00002 -3.13850 D39 3.14010 0.00000 0.00000 0.00002 0.00002 3.14012 D40 0.00083 -0.00000 0.00000 -0.00002 -0.00002 0.00082 D41 0.00411 -0.00000 0.00000 -0.00002 -0.00002 0.00409 D42 -3.13497 -0.00000 0.00000 -0.00001 -0.00001 -3.13498 D43 -3.13980 -0.00000 0.00000 0.00002 0.00002 -3.13979 D44 0.00430 0.00000 0.00000 0.00003 0.00003 0.00433 D45 -0.00261 -0.00000 0.00000 -0.00002 -0.00002 -0.00264 D46 -3.12638 0.00000 0.00000 0.00002 0.00002 -3.12636 D47 3.13648 -0.00000 0.00000 -0.00004 -0.00004 3.13644 D48 0.01271 -0.00000 0.00000 0.00001 0.00001 0.01272 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001628 0.001800 YES RMS Displacement 0.000394 0.001200 YES Predicted change in Energy=-1.770212D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4987 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3959 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3986 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5424 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0386 -DE/DX = -0.0001 ! ! R6 R(2,21) 1.0861 -DE/DX = 0.0 ! ! R7 R(3,4) 1.531 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0918 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0893 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0921 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0929 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0931 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3914 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0845 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3894 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3933 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3876 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0836 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.5516 -DE/DX = 0.0 ! ! A2 A(2,1,12) 121.8335 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.6096 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.6777 -DE/DX = 0.0 ! ! A5 A(1,2,20) 108.9861 -DE/DX = 0.0 ! ! A6 A(1,2,21) 109.4133 -DE/DX = 0.0 ! ! A7 A(3,2,20) 109.925 -DE/DX = 0.0 ! ! A8 A(3,2,21) 110.208 -DE/DX = 0.0 ! ! A9 A(20,2,21) 100.391 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.9011 -DE/DX = 0.0 ! ! A11 A(2,3,18) 108.9143 -DE/DX = 0.0 ! ! A12 A(2,3,19) 110.3379 -DE/DX = 0.0 ! ! A13 A(4,3,18) 109.4594 -DE/DX = 0.0 ! ! A14 A(4,3,19) 109.4992 -DE/DX = 0.0 ! ! A15 A(18,3,19) 106.5805 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.6967 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.0815 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.4054 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.802 -DE/DX = 0.0 ! ! A20 A(5,4,7) 107.6788 -DE/DX = 0.0 ! ! A21 A(6,4,7) 108.0236 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.8545 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.46 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.6854 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.0129 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.7948 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.1922 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.632 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.221 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.1469 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.2521 -DE/DX = 0.0 ! ! A32 A(10,11,14) 120.0074 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.7403 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6369 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.7704 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.5849 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 130.3741 -DE/DX = 0.0 ! ! D2 D(8,1,2,20) -104.4418 -DE/DX = 0.0 ! ! D3 D(8,1,2,21) 4.4324 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) -48.7785 -DE/DX = 0.0 ! ! D5 D(12,1,2,20) 76.4057 -DE/DX = 0.0 ! ! D6 D(12,1,2,21) -174.7202 -DE/DX = 0.0 ! ! D7 D(2,1,8,9) -178.6825 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 1.3554 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.4974 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.4647 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 178.9464 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -2.0767 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.2139 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 178.763 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -117.705 -DE/DX = 0.0 ! ! D16 D(1,2,3,18) 3.4463 -DE/DX = 0.0 ! ! D17 D(1,2,3,19) 120.1076 -DE/DX = 0.0 ! ! D18 D(20,2,3,4) 117.5855 -DE/DX = 0.0 ! ! D19 D(20,2,3,18) -121.2633 -DE/DX = 0.0 ! ! D20 D(20,2,3,19) -4.602 -DE/DX = 0.0 ! ! D21 D(21,2,3,4) 7.8389 -DE/DX = 0.0 ! ! D22 D(21,2,3,18) 128.9902 -DE/DX = 0.0 ! ! D23 D(21,2,3,19) -114.3485 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) 178.7327 -DE/DX = 0.0 ! ! D25 D(2,3,4,6) -61.5379 -DE/DX = 0.0 ! ! D26 D(2,3,4,7) 58.9454 -DE/DX = 0.0 ! ! D27 D(18,3,4,5) 57.8972 -DE/DX = 0.0 ! ! D28 D(18,3,4,6) 177.6266 -DE/DX = 0.0 ! ! D29 D(18,3,4,7) -61.8901 -DE/DX = 0.0 ! ! D30 D(19,3,4,5) -58.6014 -DE/DX = 0.0 ! ! D31 D(19,3,4,6) 61.128 -DE/DX = 0.0 ! ! D32 D(19,3,4,7) -178.3887 -DE/DX = 0.0 ! ! D33 D(1,8,9,10) -0.4171 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) 179.7132 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.5449 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.3247 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) 0.0453 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.8214 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.9144 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) 0.0477 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.2356 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.6207 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) -179.8976 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.2462 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) -0.1498 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -179.1285 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.7069 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 0.7281 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001350 0.005813 0.005805 2 6 0 -0.005706 0.015420 1.504515 3 6 0 1.370418 0.011664 2.201029 4 6 0 1.574227 -1.241822 3.056215 5 1 0 2.562081 -1.235003 3.521786 6 1 0 0.829314 -1.298900 3.853859 7 1 0 1.496726 -2.151621 2.455352 8 6 0 -0.791430 -0.918964 -0.679031 9 6 0 -0.787311 -0.969890 -2.069451 10 6 0 0.003516 -0.087403 -2.794869 11 6 0 0.790398 0.845062 -2.122099 12 6 0 0.789096 0.890118 -0.735261 13 1 0 1.394295 1.629013 -0.223425 14 1 0 1.404756 1.540250 -2.681916 15 1 0 0.007101 -0.122175 -3.877720 16 1 0 -1.403788 -1.697776 -2.583366 17 1 0 -1.416340 -1.605383 -0.118302 18 1 0 2.152091 0.064229 1.440623 19 1 0 1.482120 0.898604 2.823475 20 35 0 -1.108976 1.601751 2.154400 21 1 0 -0.612960 -0.808013 1.869047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498747 0.000000 3 C 2.588589 1.542357 0.000000 4 C 3.652949 2.546491 1.531048 0.000000 5 H 4.524702 3.496637 2.172243 1.092090 0.000000 6 H 4.147264 2.818531 2.177664 1.092881 1.765456 7 H 3.591523 2.803116 2.181843 1.093058 1.764215 8 C 1.395865 2.501661 3.719463 4.433129 5.384495 9 C 2.424132 3.788796 4.884285 5.650066 6.523085 10 C 2.802229 4.300623 5.180466 6.167252 6.911105 11 C 2.420574 3.804526 4.440767 5.637766 6.270484 12 C 1.398563 2.532470 3.119522 4.420055 5.077604 13 H 2.152940 2.747628 2.914509 4.362351 4.857254 14 H 3.399334 4.673405 5.116728 6.379247 6.894008 15 H 3.885643 5.384009 6.231191 7.196454 7.906896 16 H 3.401889 4.647627 5.788682 6.393851 7.294872 17 H 2.147918 2.692662 3.969907 4.376440 5.405115 18 H 2.588325 2.159295 1.091784 2.156347 2.487435 19 H 3.307118 2.175614 1.089302 2.155012 2.491231 20 Br 2.896604 2.038627 2.945836 4.012326 4.836691 21 H 2.123218 1.086133 2.171607 2.526132 3.604824 6 7 8 9 10 6 H 0.000000 7 H 1.768727 0.000000 8 C 4.828898 4.071788 0.000000 9 C 6.148766 5.204531 1.391358 0.000000 10 C 6.808469 5.835708 2.408361 1.389396 0.000000 11 C 6.349029 5.516527 2.774241 2.405408 1.393303 12 C 5.084628 4.464631 2.402915 2.779344 2.411363 13 H 5.051349 4.634602 3.387795 3.862837 3.390085 14 H 7.149004 6.326918 3.857786 3.388373 2.150694 15 H 7.863716 6.815089 3.391775 2.149314 1.083415 16 H 6.825226 5.831606 2.146630 1.083499 2.149078 17 H 4.573288 3.925306 1.084482 2.146278 3.388844 18 H 3.071086 2.523721 3.758181 4.693624 4.751712 19 H 2.513338 3.072393 4.554134 5.708092 5.892731 20 Br 3.880581 4.579089 3.805676 4.955575 5.346601 21 H 2.502120 2.569010 2.556730 3.945677 4.759353 11 12 13 14 15 11 C 0.000000 12 C 1.387571 0.000000 13 H 2.141083 1.083609 0.000000 14 H 1.083567 2.142703 2.460116 0.000000 15 H 2.152047 3.392831 4.283088 2.479323 0.000000 16 H 3.390168 3.862827 4.946323 4.287475 2.479613 17 H 3.858701 3.387051 4.286262 4.942236 4.284777 18 H 3.893187 2.697095 2.406629 4.442126 5.737640 19 H 4.994002 3.625598 3.134456 5.543197 6.937124 20 Br 4.740111 3.529765 3.452703 5.450925 6.372129 21 H 4.542172 3.410548 3.787692 5.504252 5.820669 16 17 18 19 20 16 H 0.000000 17 H 2.466826 0.000000 18 H 5.651675 4.236928 0.000000 19 H 6.656094 4.829604 1.748520 0.000000 20 Br 5.781022 3.942760 3.675325 2.766922 0.000000 21 H 4.608803 2.287089 2.930847 2.865805 2.476776 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 -0.792349 0.250931 -0.118699 2 6 0 0.674040 0.518101 -0.275441 3 6 0 1.280800 1.605994 0.634062 4 6 0 1.846298 2.776486 -0.174807 5 1 0 2.250201 3.544462 0.488318 6 1 0 2.653234 2.445673 -0.833448 7 1 0 1.075274 3.243667 -0.792901 8 6 0 -1.610746 0.217657 -1.248989 9 6 0 -2.979870 -0.000967 -1.132460 10 6 0 -3.548010 -0.198327 0.120012 11 6 0 -2.739643 -0.174845 1.254597 12 6 0 -1.375380 0.049153 1.136427 13 1 0 -0.754632 0.051084 2.024614 14 1 0 -3.175373 -0.334162 2.233818 15 1 0 -4.613286 -0.371724 0.214403 16 1 0 -3.599775 -0.018771 -2.020926 17 1 0 -1.171752 0.363714 -2.229832 18 1 0 0.507364 1.972375 1.311966 19 1 0 2.066372 1.182456 1.258619 20 35 0 1.695413 -1.230836 -0.043023 21 1 0 0.892093 0.735374 -1.317041 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3375478 0.5816226 0.4828560 ********************************************************************** 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 -- -482.79738 -62.45177 -56.27149 -56.26771 -56.26768 Alpha occ. eigenvalues -- -10.23979 -10.19576 -10.18520 -10.18419 -10.18411 Alpha occ. eigenvalues -- -10.18382 -10.18344 -10.18318 -10.17129 -8.67004 Alpha occ. eigenvalues -- -6.50074 -6.48869 -6.48861 -2.61101 -2.60765 Alpha occ. eigenvalues -- -2.60760 -2.59801 -2.59800 -0.87839 -0.82930 Alpha occ. eigenvalues -- -0.76602 -0.76024 -0.75286 -0.67681 -0.63138 Alpha occ. eigenvalues -- -0.61523 -0.58293 -0.52914 -0.48267 -0.47085 Alpha occ. eigenvalues -- -0.46386 -0.44773 -0.43521 -0.42006 -0.40435 Alpha occ. eigenvalues -- -0.39208 -0.37222 -0.36736 -0.35612 -0.35482 Alpha occ. eigenvalues -- -0.33891 -0.28051 -0.27493 -0.26670 -0.25544 Alpha virt. eigenvalues -- -0.05388 -0.02424 -0.00366 0.00218 0.01079 Alpha virt. eigenvalues -- 0.01346 0.02392 0.03269 0.03325 0.04256 Alpha virt. eigenvalues -- 0.04867 0.05544 0.05904 0.06265 0.07031 Alpha virt. eigenvalues -- 0.07840 0.08377 0.08725 0.09290 0.09788 Alpha virt. eigenvalues -- 0.10073 0.10428 0.11601 0.11870 0.12625 Alpha virt. eigenvalues -- 0.13494 0.14047 0.14686 0.14940 0.15442 Alpha virt. eigenvalues -- 0.15893 0.16208 0.17039 0.17743 0.17967 Alpha virt. eigenvalues -- 0.18824 0.19549 0.19674 0.19836 0.20234 Alpha virt. eigenvalues -- 0.20668 0.21030 0.21636 0.22157 0.22486 Alpha virt. eigenvalues -- 0.22823 0.23407 0.23858 0.24145 0.24693 Alpha virt. eigenvalues -- 0.25219 0.25950 0.27221 0.28460 0.28827 Alpha virt. eigenvalues -- 0.28964 0.30441 0.31610 0.32673 0.32761 Alpha virt. eigenvalues -- 0.33337 0.35189 0.36426 0.38106 0.39666 Alpha virt. eigenvalues -- 0.40173 0.40997 0.41694 0.42513 0.44695 Alpha virt. eigenvalues -- 0.44897 0.47738 0.48572 0.49338 0.50549 Alpha virt. eigenvalues -- 0.51160 0.51470 0.51982 0.52852 0.53038 Alpha virt. eigenvalues -- 0.54433 0.54600 0.55497 0.56724 0.56960 Alpha virt. eigenvalues -- 0.58230 0.58752 0.61157 0.61883 0.62448 Alpha virt. eigenvalues -- 0.62804 0.63474 0.63801 0.64117 0.64195 Alpha virt. eigenvalues -- 0.65644 0.66849 0.67438 0.67565 0.68340 Alpha virt. eigenvalues -- 0.69489 0.70776 0.71030 0.72657 0.74186 Alpha virt. eigenvalues -- 0.75157 0.76089 0.77233 0.77860 0.78767 Alpha virt. eigenvalues -- 0.78967 0.80368 0.81067 0.81446 0.81981 Alpha virt. eigenvalues -- 0.83149 0.84106 0.85185 0.85772 0.87245 Alpha virt. eigenvalues -- 0.89580 0.92592 0.94220 0.97313 0.98109 Alpha virt. eigenvalues -- 1.00726 1.02651 1.04691 1.07025 1.07969 Alpha virt. eigenvalues -- 1.10485 1.10988 1.15067 1.15668 1.17691 Alpha virt. eigenvalues -- 1.19118 1.21082 1.22242 1.22917 1.24641 Alpha virt. eigenvalues -- 1.25682 1.27418 1.29884 1.31423 1.31533 Alpha virt. eigenvalues -- 1.32838 1.33516 1.35002 1.36111 1.37124 Alpha virt. eigenvalues -- 1.38104 1.40249 1.40743 1.45358 1.46962 Alpha virt. eigenvalues -- 1.49004 1.50976 1.52862 1.55429 1.57065 Alpha virt. eigenvalues -- 1.60548 1.61371 1.62659 1.67152 1.70057 Alpha virt. eigenvalues -- 1.73506 1.75078 1.77013 1.77683 1.78116 Alpha virt. eigenvalues -- 1.84834 1.88298 1.91349 1.91922 1.92888 Alpha virt. eigenvalues -- 1.94908 1.97783 1.97996 1.98792 2.00358 Alpha virt. eigenvalues -- 2.03668 2.05621 2.10054 2.12873 2.15013 Alpha virt. eigenvalues -- 2.16214 2.18175 2.19306 2.21797 2.24508 Alpha virt. eigenvalues -- 2.28528 2.31662 2.32875 2.33535 2.34808 Alpha virt. eigenvalues -- 2.35964 2.37880 2.38484 2.47005 2.49380 Alpha virt. eigenvalues -- 2.52199 2.58797 2.64331 2.65701 2.65866 Alpha virt. eigenvalues -- 2.66972 2.68631 2.72841 2.74384 2.75561 Alpha virt. eigenvalues -- 2.75956 2.76852 2.80345 2.83393 2.83729 Alpha virt. eigenvalues -- 2.84221 2.85375 2.89173 2.91146 2.93702 Alpha virt. eigenvalues -- 2.96570 2.98122 3.03883 3.07048 3.10130 Alpha virt. eigenvalues -- 3.10965 3.12016 3.16593 3.17070 3.20324 Alpha virt. eigenvalues -- 3.23815 3.25230 3.26191 3.27063 3.29535 Alpha virt. eigenvalues -- 3.29657 3.30368 3.31271 3.33164 3.33467 Alpha virt. eigenvalues -- 3.35191 3.40020 3.41183 3.41982 3.43679 Alpha virt. eigenvalues -- 3.45960 3.48096 3.49341 3.51237 3.53534 Alpha virt. eigenvalues -- 3.54970 3.56746 3.57711 3.58207 3.59945 Alpha virt. eigenvalues -- 3.60590 3.61428 3.62140 3.65935 3.66018 Alpha virt. eigenvalues -- 3.68130 3.69921 3.74551 3.75336 3.77038 Alpha virt. eigenvalues -- 3.80327 3.83499 3.84225 3.88519 3.89885 Alpha virt. eigenvalues -- 3.93414 3.93937 3.95789 3.96599 3.98553 Alpha virt. eigenvalues -- 4.08633 4.12488 4.21860 4.22525 4.23500 Alpha virt. eigenvalues -- 4.28548 4.38324 4.51316 4.53469 4.58870 Alpha virt. eigenvalues -- 4.66929 4.82249 4.90303 5.29351 6.26580 Alpha virt. eigenvalues -- 6.26942 6.35060 6.38834 6.41037 6.93699 Alpha virt. eigenvalues -- 7.63460 7.66786 7.78547 23.64829 23.86405 Alpha virt. eigenvalues -- 23.95072 23.99993 24.01518 24.04228 24.09143 Alpha virt. eigenvalues -- 24.10512 24.14280 48.13567 289.84235 289.87428 Alpha virt. eigenvalues -- 290.020141020.97481 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.901480 -2.772452 -0.029840 0.165455 -0.003541 0.000727 2 C -2.772452 7.846693 -0.133502 -0.105981 0.020881 -0.010963 3 C -0.029840 -0.133502 5.442599 0.041245 -0.042165 -0.063334 4 C 0.165455 -0.105981 0.041245 5.308584 0.402574 0.443463 5 H -0.003541 0.020881 -0.042165 0.402574 0.565655 -0.027092 6 H 0.000727 -0.010963 -0.063334 0.443463 -0.027092 0.554962 7 H 0.010259 -0.010551 -0.029014 0.409995 -0.028125 -0.033205 8 C -2.015136 0.403607 -0.088015 0.042552 -0.001039 -0.000342 9 C 0.620168 -0.344185 -0.051535 0.007293 0.000039 0.000430 10 C -0.953770 0.082908 0.032797 -0.001311 0.000017 -0.000041 11 C 0.271635 -0.383913 0.059297 -0.040949 0.000212 -0.000334 12 C -0.932825 0.843790 0.308310 -0.077602 0.001992 -0.000897 13 H -0.037788 -0.011159 -0.001688 0.003141 0.000029 0.000004 14 H 0.036036 0.001553 -0.000511 0.000059 0.000000 0.000000 15 H -0.004966 0.002529 -0.000087 -0.000010 -0.000000 0.000000 16 H 0.019085 0.001256 0.000204 0.000032 0.000000 0.000000 17 H -0.093506 0.008407 -0.005218 0.000617 0.000002 0.000030 18 H -0.049216 -0.052316 0.430783 -0.033327 -0.004731 0.007459 19 H 0.047942 -0.064496 0.438643 -0.038555 -0.004772 -0.006422 20 Br -0.322910 0.338612 -0.072763 -0.016240 -0.000925 0.002019 21 H -0.190076 0.486398 -0.106146 0.022819 0.000287 0.003333 7 8 9 10 11 12 1 C 0.010259 -2.015136 0.620168 -0.953770 0.271635 -0.932825 2 C -0.010551 0.403607 -0.344185 0.082908 -0.383913 0.843790 3 C -0.029014 -0.088015 -0.051535 0.032797 0.059297 0.308310 4 C 0.409995 0.042552 0.007293 -0.001311 -0.040949 -0.077602 5 H -0.028125 -0.001039 0.000039 0.000017 0.000212 0.001992 6 H -0.033205 -0.000342 0.000430 -0.000041 -0.000334 -0.000897 7 H 0.564850 -0.018140 -0.002309 -0.000534 0.003161 0.011514 8 C -0.018140 11.165837 -0.478530 0.674684 -1.339802 -2.576763 9 C -0.002309 -0.478530 5.887124 0.127327 0.506608 -0.461176 10 C -0.000534 0.674684 0.127327 5.416457 0.220468 0.149560 11 C 0.003161 -1.339802 0.506608 0.220468 6.495741 0.172004 12 C 0.011514 -2.576763 -0.461176 0.149560 0.172004 8.799838 13 H -0.000020 0.029649 -0.011239 0.023369 -0.097620 0.441031 14 H -0.000000 -0.004463 0.024116 -0.075863 0.426256 -0.071614 15 H -0.000000 0.029413 -0.074554 0.431189 -0.079719 0.032787 16 H -0.000002 -0.046838 0.411734 -0.063804 0.021606 -0.006910 17 H -0.000025 0.432651 -0.031828 0.023533 -0.004848 -0.002306 18 H -0.006563 -0.001249 -0.000502 0.002819 -0.009816 0.043900 19 H 0.007028 -0.004908 0.001243 -0.001390 0.000906 -0.019820 20 Br 0.000580 0.010097 -0.022158 0.013883 0.008631 0.178216 21 H -0.000933 0.185525 0.027091 0.003794 -0.020336 -0.100482 13 14 15 16 17 18 1 C -0.037788 0.036036 -0.004966 0.019085 -0.093506 -0.049216 2 C -0.011159 0.001553 0.002529 0.001256 0.008407 -0.052316 3 C -0.001688 -0.000511 -0.000087 0.000204 -0.005218 0.430783 4 C 0.003141 0.000059 -0.000010 0.000032 0.000617 -0.033327 5 H 0.000029 0.000000 -0.000000 0.000000 0.000002 -0.004731 6 H 0.000004 0.000000 0.000000 0.000000 0.000030 0.007459 7 H -0.000020 -0.000000 -0.000000 -0.000002 -0.000025 -0.006563 8 C 0.029649 -0.004463 0.029413 -0.046838 0.432651 -0.001249 9 C -0.011239 0.024116 -0.074554 0.411734 -0.031828 -0.000502 10 C 0.023369 -0.075863 0.431189 -0.063804 0.023533 0.002819 11 C -0.097620 0.426256 -0.079719 0.021606 -0.004848 -0.009816 12 C 0.441031 -0.071614 0.032787 -0.006910 -0.002306 0.043900 13 H 0.569724 -0.005847 -0.000425 0.000101 -0.000419 0.000906 14 H -0.005847 0.588819 -0.005526 -0.000415 0.000103 0.000090 15 H -0.000425 -0.005526 0.589294 -0.005709 -0.000416 -0.000002 16 H 0.000101 -0.000415 -0.005709 0.589203 -0.006216 0.000004 17 H -0.000419 0.000103 -0.000416 -0.006216 0.587380 0.000199 18 H 0.000906 0.000090 -0.000002 0.000004 0.000199 0.588512 19 H -0.000431 -0.000002 0.000000 -0.000001 -0.000003 -0.038190 20 Br -0.000058 0.000228 -0.000148 0.000024 0.000922 0.008043 21 H -0.000071 0.000027 -0.000005 -0.000092 0.008224 0.005308 19 20 21 1 C 0.047942 -0.322910 -0.190076 2 C -0.064496 0.338612 0.486398 3 C 0.438643 -0.072763 -0.106146 4 C -0.038555 -0.016240 0.022819 5 H -0.004772 -0.000925 0.000287 6 H -0.006422 0.002019 0.003333 7 H 0.007028 0.000580 -0.000933 8 C -0.004908 0.010097 0.185525 9 C 0.001243 -0.022158 0.027091 10 C -0.001390 0.013883 0.003794 11 C 0.000906 0.008631 -0.020336 12 C -0.019820 0.178216 -0.100482 13 H -0.000431 -0.000058 -0.000071 14 H -0.000002 0.000228 0.000027 15 H 0.000000 -0.000148 -0.000005 16 H -0.000001 0.000024 -0.000092 17 H -0.000003 0.000922 0.008224 18 H -0.038190 0.008043 0.005308 19 H 0.558175 -0.002235 0.002793 20 Br -0.002235 35.020487 -0.036393 21 H 0.002793 -0.036393 0.588355 Mulliken charges: 1 1 C 1.333237 2 C -0.147114 3 C -0.130060 4 C -0.533855 5 H 0.120702 6 H 0.130204 7 H 0.122035 8 C -0.398791 9 C -0.135155 10 C -0.106091 11 C -0.209188 12 C -0.732547 13 H 0.098809 14 H 0.086953 15 H 0.086355 16 H 0.086738 17 H 0.082716 18 H 0.107888 19 H 0.124496 20 Br -0.107912 21 H 0.120580 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.333237 2 C -0.026534 3 C 0.102324 4 C -0.160914 8 C -0.316075 9 C -0.048417 10 C -0.019736 11 C -0.122234 12 C -0.633738 20 Br -0.107912 Electronic spatial extent (au): = 2368.5181 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4094 Y= 2.0499 Z= 0.0128 Tot= 2.4877 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.0453 YY= -76.6609 ZZ= -69.3309 XY= 4.1252 XZ= 0.3640 YZ= -0.6001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3003 YY= -4.3152 ZZ= 3.0148 XY= 4.1252 XZ= 0.3640 YZ= -0.6001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.4070 YYY= -36.5850 ZZZ= -1.6483 XYY= 30.0903 XXY= -15.1464 XXZ= 0.4942 XZZ= 10.1886 YZZ= -10.8381 YYZ= 1.8365 XYZ= 1.8627 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1807.8840 YYYY= -751.4450 ZZZZ= -362.8707 XXXY= -33.2915 XXXZ= 2.8984 YYYX= -69.4215 YYYZ= 7.6919 ZZZX= -1.7712 ZZZY= -2.3520 XXYY= -464.9228 XXZZ= -360.1352 YYZZ= -197.1467 XXYZ= -3.3117 YYXZ= 4.1685 ZZXY= -15.6336 N-N= 7.376073117143D+02 E-N=-8.439222779583D+03 KE= 2.919408338645D+03 B after Tr= 0.000228 -0.012073 0.001942 Rot= 0.999993 -0.002316 -0.000365 -0.002767 Ang= -0.42 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=1.49874731 B2=1.54235657 B3=1.53104845 B4=1.09208952 B5=1.09288135 B6=1.09305832 B7=1.39586455 B8=1.39135778 B9=1.389396 B10=1.39330289 B11=1.39856349 B12=1.08360853 B13=1.08356656 B14=1.08341543 B15=1.08349929 B16=1.08448185 B17=1.09178407 B18=1.08930177 B19=2.03862735 B20=1.08613287 A1=116.67768309 A2=111.9010586 A3=110.69671143 A4=111.08145691 A5=111.40535088 A6=119.55162492 A7=120.85454588 A8=120.01293346 A9=119.63196836 A10=118.60960939 A11=119.77039124 A12=119.74026706 A13=120.22103472 A14=120.19216926 A15=119.68544379 A16=109.45937871 A17=109.49924228 A18=108.9860822 A19=109.41334757 D1=-117.70497035 D2=178.73273707 D3=-61.53787711 D4=58.94541077 D5=130.37405957 D6=-178.6824958 D7=-0.4171497 D8=0.04531759 D9=0.4974072 D10=178.763001 D11=179.7068774 D12=-179.82142855 D13=179.91443821 D14=179.54490978 D15=57.89723456 D16=-58.60139025 D17=-104.44178287 D18=4.43241207 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\FTS\RB3LYP\6-311+G(2d,p)\C9H11Br1\ESSELMAN\10-Aug -2025\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) freq\\C 9H11Br 1-bromo-1-phenylpropane TS1\\0,1\C,-0.0013502391,0.0058128166,0 .005804782\C,-0.0057058843,0.0154200736,1.5045149655\C,1.3704183767,0. 0116642664,2.2010289338\C,1.5742267562,-1.2418224591,3.0562146056\H,2. 5620810188,-1.2350029314,3.521786261\H,0.8293140505,-1.2989002157,3.85 3859162\H,1.4967262172,-2.1516212429,2.4553516203\C,-0.7914295977,-0.9 189639324,-0.6790312729\C,-0.7873105293,-0.9698900597,-2.0694506424\C, 0.0035156734,-0.0874029079,-2.7948688544\C,0.7903983315,0.8450615162,- 2.1220994183\C,0.7890960136,0.8901184589,-0.7352607263\H,1.3942948083, 1.6290133865,-0.2234246576\H,1.4047558893,1.5402496781,-2.6819160849\H ,0.0071012724,-0.1221747122,-3.8777202133\H,-1.4037881778,-1.697775718 8,-2.5833655091\H,-1.4163404383,-1.6053825046,-0.1183024018\H,2.152091 4885,0.0642291137,1.4406234311\H,1.4821201104,0.898603584,2.8234754866 \Br,-1.1089763786,1.6017507984,2.1543999618\H,-0.6129604913,-0.8080133 474,1.8690473336\\Version=ES64L-G16RevC.01\State=1-A\HF=-2923.8315324\ RMSD=2.411e-09\RMSF=1.309e-05\Dipole=0.5936204,-0.6714837,-0.3932839\Q uadrupole=-1.0868117,-0.8202357,1.9070473,3.2383186,1.5841195,-1.43631 46\PG=C01 [X(C9H11Br1)]\\@ The archive entry for this job was punched. "THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 0 days 1 hours 3 minutes 55.2 seconds. Elapsed time: 0 days 0 hours 4 minutes 3.1 seconds. File lengths (MBytes): RWF= 83 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 10 20:56:59 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 ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/272945/Gau-183476.chk" ----------------------------------- C9H11Br 1-bromo-1-phenylpropane TS1 ----------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0013502391,0.0058128166,0.005804782 C,0,-0.0057058843,0.0154200736,1.5045149655 C,0,1.3704183767,0.0116642664,2.2010289338 C,0,1.5742267562,-1.2418224591,3.0562146056 H,0,2.5620810188,-1.2350029314,3.521786261 H,0,0.8293140505,-1.2989002157,3.853859162 H,0,1.4967262172,-2.1516212429,2.4553516203 C,0,-0.7914295977,-0.9189639324,-0.6790312729 C,0,-0.7873105293,-0.9698900597,-2.0694506424 C,0,0.0035156734,-0.0874029079,-2.7948688544 C,0,0.7903983315,0.8450615162,-2.1220994183 C,0,0.7890960136,0.8901184589,-0.7352607263 H,0,1.3942948083,1.6290133865,-0.2234246576 H,0,1.4047558893,1.5402496781,-2.6819160849 H,0,0.0071012724,-0.1221747122,-3.8777202133 H,0,-1.4037881778,-1.6977757188,-2.5833655091 H,0,-1.4163404383,-1.6053825046,-0.1183024018 H,0,2.1520914885,0.0642291137,1.4406234311 H,0,1.4821201104,0.898603584,2.8234754866 Br,0,-1.1089763786,1.6017507984,2.1543999618 H,0,-0.6129604913,-0.8080133474,1.8690473336 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4987 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.3959 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.3986 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5424 calculate D2E/DX2 analytically ! ! R5 R(2,20) 2.0386 calculate D2E/DX2 analytically ! ! R6 R(2,21) 1.0861 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.531 calculate D2E/DX2 analytically ! ! R8 R(3,18) 1.0918 calculate D2E/DX2 analytically ! ! R9 R(3,19) 1.0893 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.0921 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0929 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0931 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.3914 calculate D2E/DX2 analytically ! ! R14 R(8,17) 1.0845 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.3894 calculate D2E/DX2 analytically ! ! R16 R(9,16) 1.0835 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.3933 calculate D2E/DX2 analytically ! ! R18 R(10,15) 1.0834 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.3876 calculate D2E/DX2 analytically ! ! R20 R(11,14) 1.0836 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.0836 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 119.5516 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 121.8335 calculate D2E/DX2 analytically ! ! A3 A(8,1,12) 118.6096 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 116.6777 calculate D2E/DX2 analytically ! ! A5 A(1,2,20) 108.9861 calculate D2E/DX2 analytically ! ! A6 A(1,2,21) 109.4133 calculate D2E/DX2 analytically ! ! A7 A(3,2,20) 109.925 calculate D2E/DX2 analytically ! ! A8 A(3,2,21) 110.208 calculate D2E/DX2 analytically ! ! A9 A(20,2,21) 100.391 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 111.9011 calculate D2E/DX2 analytically ! ! A11 A(2,3,18) 108.9143 calculate D2E/DX2 analytically ! ! A12 A(2,3,19) 110.3379 calculate D2E/DX2 analytically ! ! A13 A(4,3,18) 109.4594 calculate D2E/DX2 analytically ! ! A14 A(4,3,19) 109.4992 calculate D2E/DX2 analytically ! ! A15 A(18,3,19) 106.5805 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 110.6967 calculate D2E/DX2 analytically ! ! A17 A(3,4,6) 111.0815 calculate D2E/DX2 analytically ! ! A18 A(3,4,7) 111.4054 calculate D2E/DX2 analytically ! ! A19 A(5,4,6) 107.802 calculate D2E/DX2 analytically ! ! A20 A(5,4,7) 107.6788 calculate D2E/DX2 analytically ! ! A21 A(6,4,7) 108.0236 calculate D2E/DX2 analytically ! ! A22 A(1,8,9) 120.8545 calculate D2E/DX2 analytically ! ! A23 A(1,8,17) 119.46 calculate D2E/DX2 analytically ! ! A24 A(9,8,17) 119.6854 calculate D2E/DX2 analytically ! ! A25 A(8,9,10) 120.0129 calculate D2E/DX2 analytically ! ! A26 A(8,9,16) 119.7948 calculate D2E/DX2 analytically ! ! A27 A(10,9,16) 120.1922 calculate D2E/DX2 analytically ! ! A28 A(9,10,11) 119.632 calculate D2E/DX2 analytically ! ! A29 A(9,10,15) 120.221 calculate D2E/DX2 analytically ! ! A30 A(11,10,15) 120.1469 calculate D2E/DX2 analytically ! ! A31 A(10,11,12) 120.2521 calculate D2E/DX2 analytically ! ! A32 A(10,11,14) 120.0074 calculate D2E/DX2 analytically ! ! A33 A(12,11,14) 119.7403 calculate D2E/DX2 analytically ! ! A34 A(1,12,11) 120.6369 calculate D2E/DX2 analytically ! ! A35 A(1,12,13) 119.7704 calculate D2E/DX2 analytically ! ! A36 A(11,12,13) 119.5849 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) 130.3741 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,20) -104.4418 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,21) 4.4324 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,3) -48.7785 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,20) 76.4057 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,21) -174.7202 calculate D2E/DX2 analytically ! ! D7 D(2,1,8,9) -178.6825 calculate D2E/DX2 analytically ! ! D8 D(2,1,8,17) 1.3554 calculate D2E/DX2 analytically ! ! D9 D(12,1,8,9) 0.4974 calculate D2E/DX2 analytically ! ! D10 D(12,1,8,17) -179.4647 calculate D2E/DX2 analytically ! ! D11 D(2,1,12,11) 178.9464 calculate D2E/DX2 analytically ! ! D12 D(2,1,12,13) -2.0767 calculate D2E/DX2 analytically ! ! D13 D(8,1,12,11) -0.2139 calculate D2E/DX2 analytically ! ! D14 D(8,1,12,13) 178.763 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -117.705 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,18) 3.4463 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,19) 120.1076 calculate D2E/DX2 analytically ! ! D18 D(20,2,3,4) 117.5855 calculate D2E/DX2 analytically ! ! D19 D(20,2,3,18) -121.2633 calculate D2E/DX2 analytically ! ! D20 D(20,2,3,19) -4.602 calculate D2E/DX2 analytically ! ! D21 D(21,2,3,4) 7.8389 calculate D2E/DX2 analytically ! ! D22 D(21,2,3,18) 128.9902 calculate D2E/DX2 analytically ! ! D23 D(21,2,3,19) -114.3485 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,5) 178.7327 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,6) -61.5379 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,7) 58.9454 calculate D2E/DX2 analytically ! ! D27 D(18,3,4,5) 57.8972 calculate D2E/DX2 analytically ! ! D28 D(18,3,4,6) 177.6266 calculate D2E/DX2 analytically ! ! D29 D(18,3,4,7) -61.8901 calculate D2E/DX2 analytically ! ! D30 D(19,3,4,5) -58.6014 calculate D2E/DX2 analytically ! ! D31 D(19,3,4,6) 61.128 calculate D2E/DX2 analytically ! ! D32 D(19,3,4,7) -178.3887 calculate D2E/DX2 analytically ! ! D33 D(1,8,9,10) -0.4171 calculate D2E/DX2 analytically ! ! D34 D(1,8,9,16) 179.7132 calculate D2E/DX2 analytically ! ! D35 D(17,8,9,10) 179.5449 calculate D2E/DX2 analytically ! ! D36 D(17,8,9,16) -0.3247 calculate D2E/DX2 analytically ! ! D37 D(8,9,10,11) 0.0453 calculate D2E/DX2 analytically ! ! D38 D(8,9,10,15) -179.8214 calculate D2E/DX2 analytically ! ! D39 D(16,9,10,11) 179.9144 calculate D2E/DX2 analytically ! ! D40 D(16,9,10,15) 0.0477 calculate D2E/DX2 analytically ! ! D41 D(9,10,11,12) 0.2356 calculate D2E/DX2 analytically ! ! D42 D(9,10,11,14) -179.6207 calculate D2E/DX2 analytically ! ! D43 D(15,10,11,12) -179.8976 calculate D2E/DX2 analytically ! ! D44 D(15,10,11,14) 0.2462 calculate D2E/DX2 analytically ! ! D45 D(10,11,12,1) -0.1498 calculate D2E/DX2 analytically ! ! D46 D(10,11,12,13) -179.1285 calculate D2E/DX2 analytically ! ! D47 D(14,11,12,1) 179.7069 calculate D2E/DX2 analytically ! ! D48 D(14,11,12,13) 0.7281 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001350 0.005813 0.005805 2 6 0 -0.005706 0.015420 1.504515 3 6 0 1.370418 0.011664 2.201029 4 6 0 1.574227 -1.241822 3.056215 5 1 0 2.562081 -1.235003 3.521786 6 1 0 0.829314 -1.298900 3.853859 7 1 0 1.496726 -2.151621 2.455352 8 6 0 -0.791430 -0.918964 -0.679031 9 6 0 -0.787311 -0.969890 -2.069451 10 6 0 0.003516 -0.087403 -2.794869 11 6 0 0.790398 0.845062 -2.122099 12 6 0 0.789096 0.890118 -0.735261 13 1 0 1.394295 1.629013 -0.223425 14 1 0 1.404756 1.540250 -2.681916 15 1 0 0.007101 -0.122175 -3.877720 16 1 0 -1.403788 -1.697776 -2.583366 17 1 0 -1.416340 -1.605383 -0.118302 18 1 0 2.152091 0.064229 1.440623 19 1 0 1.482120 0.898604 2.823475 20 35 0 -1.108976 1.601751 2.154400 21 1 0 -0.612960 -0.808013 1.869047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498747 0.000000 3 C 2.588589 1.542357 0.000000 4 C 3.652949 2.546491 1.531048 0.000000 5 H 4.524702 3.496637 2.172243 1.092090 0.000000 6 H 4.147264 2.818531 2.177664 1.092881 1.765456 7 H 3.591523 2.803116 2.181843 1.093058 1.764215 8 C 1.395865 2.501661 3.719463 4.433129 5.384495 9 C 2.424132 3.788796 4.884285 5.650066 6.523085 10 C 2.802229 4.300623 5.180466 6.167252 6.911105 11 C 2.420574 3.804526 4.440767 5.637766 6.270484 12 C 1.398563 2.532470 3.119522 4.420055 5.077604 13 H 2.152940 2.747628 2.914509 4.362351 4.857254 14 H 3.399334 4.673405 5.116728 6.379247 6.894008 15 H 3.885643 5.384009 6.231191 7.196454 7.906896 16 H 3.401889 4.647627 5.788682 6.393851 7.294872 17 H 2.147918 2.692662 3.969907 4.376440 5.405115 18 H 2.588325 2.159295 1.091784 2.156347 2.487435 19 H 3.307118 2.175614 1.089302 2.155012 2.491231 20 Br 2.896604 2.038627 2.945836 4.012326 4.836691 21 H 2.123218 1.086133 2.171607 2.526132 3.604824 6 7 8 9 10 6 H 0.000000 7 H 1.768727 0.000000 8 C 4.828898 4.071788 0.000000 9 C 6.148766 5.204531 1.391358 0.000000 10 C 6.808469 5.835708 2.408361 1.389396 0.000000 11 C 6.349029 5.516527 2.774241 2.405408 1.393303 12 C 5.084628 4.464631 2.402915 2.779344 2.411363 13 H 5.051349 4.634602 3.387795 3.862837 3.390085 14 H 7.149004 6.326918 3.857786 3.388373 2.150694 15 H 7.863716 6.815089 3.391775 2.149314 1.083415 16 H 6.825226 5.831606 2.146630 1.083499 2.149078 17 H 4.573288 3.925306 1.084482 2.146278 3.388844 18 H 3.071086 2.523721 3.758181 4.693624 4.751712 19 H 2.513338 3.072393 4.554134 5.708092 5.892731 20 Br 3.880581 4.579089 3.805676 4.955575 5.346601 21 H 2.502120 2.569010 2.556730 3.945677 4.759353 11 12 13 14 15 11 C 0.000000 12 C 1.387571 0.000000 13 H 2.141083 1.083609 0.000000 14 H 1.083567 2.142703 2.460116 0.000000 15 H 2.152047 3.392831 4.283088 2.479323 0.000000 16 H 3.390168 3.862827 4.946323 4.287475 2.479613 17 H 3.858701 3.387051 4.286262 4.942236 4.284777 18 H 3.893187 2.697095 2.406629 4.442126 5.737640 19 H 4.994002 3.625598 3.134456 5.543197 6.937124 20 Br 4.740111 3.529765 3.452703 5.450925 6.372129 21 H 4.542172 3.410548 3.787692 5.504252 5.820669 16 17 18 19 20 16 H 0.000000 17 H 2.466826 0.000000 18 H 5.651675 4.236928 0.000000 19 H 6.656094 4.829604 1.748520 0.000000 20 Br 5.781022 3.942760 3.675325 2.766922 0.000000 21 H 4.608803 2.287089 2.930847 2.865805 2.476776 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 -0.792349 0.250931 -0.118699 2 6 0 0.674040 0.518101 -0.275441 3 6 0 1.280800 1.605994 0.634062 4 6 0 1.846298 2.776486 -0.174807 5 1 0 2.250201 3.544462 0.488318 6 1 0 2.653234 2.445673 -0.833448 7 1 0 1.075274 3.243667 -0.792901 8 6 0 -1.610746 0.217657 -1.248989 9 6 0 -2.979870 -0.000967 -1.132460 10 6 0 -3.548010 -0.198327 0.120012 11 6 0 -2.739643 -0.174845 1.254597 12 6 0 -1.375380 0.049153 1.136427 13 1 0 -0.754632 0.051084 2.024614 14 1 0 -3.175373 -0.334162 2.233818 15 1 0 -4.613286 -0.371724 0.214403 16 1 0 -3.599775 -0.018771 -2.020926 17 1 0 -1.171752 0.363714 -2.229832 18 1 0 0.507364 1.972375 1.311966 19 1 0 2.066372 1.182456 1.258619 20 35 0 1.695413 -1.230836 -0.043023 21 1 0 0.892093 0.735374 -1.317041 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3375478 0.5816226 0.4828560 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 737.6073117143 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= 2.08D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272945/Gau-183476.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) = -2923.83153241 A.U. after 1 cycles NFock= 1 Conv=0.22D-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 0.15846361D+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= 1.78D+02 7.30D+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= 3.20D+01 1.14D+00. 63 vectors produced by pass 2 Test12= 2.36D-14 1.52D-09 XBig12= 3.87D-01 7.29D-02. 63 vectors produced by pass 3 Test12= 2.36D-14 1.52D-09 XBig12= 1.95D-03 4.85D-03. 63 vectors produced by pass 4 Test12= 2.36D-14 1.52D-09 XBig12= 5.67D-06 2.00D-04. 57 vectors produced by pass 5 Test12= 2.36D-14 1.52D-09 XBig12= 8.80D-09 7.29D-06. 20 vectors produced by pass 6 Test12= 2.36D-14 1.52D-09 XBig12= 1.13D-11 2.61D-07. 3 vectors produced by pass 7 Test12= 2.36D-14 1.52D-09 XBig12= 1.34D-14 8.82D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 395 with 66 vectors. Isotropic polarizability for W= 0.000000 130.39 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 -- -482.79738 -62.45177 -56.27149 -56.26771 -56.26768 Alpha occ. eigenvalues -- -10.23979 -10.19576 -10.18520 -10.18419 -10.18411 Alpha occ. eigenvalues -- -10.18382 -10.18344 -10.18318 -10.17129 -8.67004 Alpha occ. eigenvalues -- -6.50074 -6.48869 -6.48861 -2.61101 -2.60765 Alpha occ. eigenvalues -- -2.60760 -2.59801 -2.59800 -0.87839 -0.82930 Alpha occ. eigenvalues -- -0.76602 -0.76024 -0.75286 -0.67681 -0.63138 Alpha occ. eigenvalues -- -0.61523 -0.58293 -0.52914 -0.48267 -0.47085 Alpha occ. eigenvalues -- -0.46386 -0.44773 -0.43521 -0.42006 -0.40435 Alpha occ. eigenvalues -- -0.39208 -0.37222 -0.36736 -0.35612 -0.35482 Alpha occ. eigenvalues -- -0.33891 -0.28051 -0.27493 -0.26670 -0.25544 Alpha virt. eigenvalues -- -0.05388 -0.02424 -0.00366 0.00218 0.01079 Alpha virt. eigenvalues -- 0.01346 0.02392 0.03269 0.03325 0.04256 Alpha virt. eigenvalues -- 0.04867 0.05544 0.05904 0.06265 0.07031 Alpha virt. eigenvalues -- 0.07840 0.08377 0.08725 0.09290 0.09788 Alpha virt. eigenvalues -- 0.10073 0.10428 0.11601 0.11870 0.12625 Alpha virt. eigenvalues -- 0.13494 0.14047 0.14686 0.14940 0.15442 Alpha virt. eigenvalues -- 0.15893 0.16208 0.17039 0.17743 0.17967 Alpha virt. eigenvalues -- 0.18824 0.19549 0.19674 0.19836 0.20234 Alpha virt. eigenvalues -- 0.20668 0.21030 0.21636 0.22157 0.22486 Alpha virt. eigenvalues -- 0.22823 0.23407 0.23858 0.24145 0.24693 Alpha virt. eigenvalues -- 0.25219 0.25950 0.27221 0.28460 0.28827 Alpha virt. eigenvalues -- 0.28964 0.30441 0.31610 0.32673 0.32761 Alpha virt. eigenvalues -- 0.33337 0.35189 0.36426 0.38106 0.39666 Alpha virt. eigenvalues -- 0.40173 0.40997 0.41694 0.42513 0.44695 Alpha virt. eigenvalues -- 0.44897 0.47738 0.48572 0.49338 0.50549 Alpha virt. eigenvalues -- 0.51160 0.51470 0.51982 0.52852 0.53038 Alpha virt. eigenvalues -- 0.54433 0.54600 0.55497 0.56724 0.56960 Alpha virt. eigenvalues -- 0.58230 0.58752 0.61157 0.61883 0.62448 Alpha virt. eigenvalues -- 0.62804 0.63474 0.63801 0.64117 0.64195 Alpha virt. eigenvalues -- 0.65644 0.66849 0.67438 0.67565 0.68340 Alpha virt. eigenvalues -- 0.69489 0.70776 0.71030 0.72657 0.74186 Alpha virt. eigenvalues -- 0.75157 0.76089 0.77233 0.77860 0.78767 Alpha virt. eigenvalues -- 0.78967 0.80368 0.81067 0.81446 0.81981 Alpha virt. eigenvalues -- 0.83149 0.84106 0.85185 0.85772 0.87244 Alpha virt. eigenvalues -- 0.89580 0.92592 0.94220 0.97313 0.98109 Alpha virt. eigenvalues -- 1.00726 1.02651 1.04691 1.07025 1.07969 Alpha virt. eigenvalues -- 1.10485 1.10988 1.15067 1.15668 1.17691 Alpha virt. eigenvalues -- 1.19118 1.21082 1.22242 1.22917 1.24641 Alpha virt. eigenvalues -- 1.25682 1.27418 1.29884 1.31423 1.31533 Alpha virt. eigenvalues -- 1.32838 1.33516 1.35002 1.36111 1.37124 Alpha virt. eigenvalues -- 1.38104 1.40249 1.40743 1.45358 1.46962 Alpha virt. eigenvalues -- 1.49004 1.50976 1.52862 1.55429 1.57065 Alpha virt. eigenvalues -- 1.60548 1.61371 1.62659 1.67152 1.70057 Alpha virt. eigenvalues -- 1.73506 1.75078 1.77013 1.77683 1.78116 Alpha virt. eigenvalues -- 1.84834 1.88298 1.91349 1.91922 1.92888 Alpha virt. eigenvalues -- 1.94908 1.97783 1.97996 1.98792 2.00358 Alpha virt. eigenvalues -- 2.03668 2.05621 2.10054 2.12873 2.15013 Alpha virt. eigenvalues -- 2.16214 2.18175 2.19306 2.21797 2.24508 Alpha virt. eigenvalues -- 2.28528 2.31662 2.32875 2.33535 2.34808 Alpha virt. eigenvalues -- 2.35964 2.37880 2.38484 2.47005 2.49380 Alpha virt. eigenvalues -- 2.52199 2.58797 2.64331 2.65701 2.65866 Alpha virt. eigenvalues -- 2.66972 2.68631 2.72841 2.74384 2.75561 Alpha virt. eigenvalues -- 2.75956 2.76852 2.80345 2.83393 2.83729 Alpha virt. eigenvalues -- 2.84221 2.85375 2.89173 2.91146 2.93702 Alpha virt. eigenvalues -- 2.96570 2.98122 3.03883 3.07048 3.10130 Alpha virt. eigenvalues -- 3.10965 3.12016 3.16593 3.17070 3.20324 Alpha virt. eigenvalues -- 3.23815 3.25230 3.26191 3.27063 3.29535 Alpha virt. eigenvalues -- 3.29657 3.30368 3.31271 3.33164 3.33467 Alpha virt. eigenvalues -- 3.35191 3.40020 3.41183 3.41982 3.43679 Alpha virt. eigenvalues -- 3.45960 3.48096 3.49341 3.51237 3.53534 Alpha virt. eigenvalues -- 3.54970 3.56746 3.57711 3.58207 3.59945 Alpha virt. eigenvalues -- 3.60590 3.61428 3.62140 3.65935 3.66018 Alpha virt. eigenvalues -- 3.68130 3.69921 3.74551 3.75336 3.77038 Alpha virt. eigenvalues -- 3.80327 3.83499 3.84225 3.88519 3.89885 Alpha virt. eigenvalues -- 3.93414 3.93937 3.95789 3.96599 3.98553 Alpha virt. eigenvalues -- 4.08633 4.12488 4.21860 4.22525 4.23500 Alpha virt. eigenvalues -- 4.28548 4.38324 4.51316 4.53469 4.58870 Alpha virt. eigenvalues -- 4.66929 4.82249 4.90303 5.29351 6.26580 Alpha virt. eigenvalues -- 6.26942 6.35060 6.38834 6.41037 6.93699 Alpha virt. eigenvalues -- 7.63460 7.66786 7.78547 23.64829 23.86405 Alpha virt. eigenvalues -- 23.95072 23.99993 24.01518 24.04228 24.09143 Alpha virt. eigenvalues -- 24.10512 24.14280 48.13567 289.84235 289.87428 Alpha virt. eigenvalues -- 290.020141020.97481 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.901481 -2.772452 -0.029840 0.165455 -0.003541 0.000727 2 C -2.772452 7.846693 -0.133502 -0.105980 0.020881 -0.010963 3 C -0.029840 -0.133502 5.442599 0.041245 -0.042165 -0.063334 4 C 0.165455 -0.105980 0.041245 5.308584 0.402574 0.443463 5 H -0.003541 0.020881 -0.042165 0.402574 0.565655 -0.027092 6 H 0.000727 -0.010963 -0.063334 0.443463 -0.027092 0.554962 7 H 0.010259 -0.010551 -0.029014 0.409995 -0.028125 -0.033205 8 C -2.015137 0.403607 -0.088015 0.042552 -0.001039 -0.000342 9 C 0.620168 -0.344185 -0.051535 0.007293 0.000039 0.000430 10 C -0.953770 0.082908 0.032797 -0.001311 0.000017 -0.000041 11 C 0.271635 -0.383913 0.059297 -0.040949 0.000212 -0.000334 12 C -0.932825 0.843790 0.308310 -0.077602 0.001992 -0.000897 13 H -0.037788 -0.011159 -0.001688 0.003141 0.000029 0.000004 14 H 0.036036 0.001553 -0.000511 0.000059 0.000000 0.000000 15 H -0.004966 0.002529 -0.000087 -0.000010 -0.000000 0.000000 16 H 0.019085 0.001256 0.000204 0.000032 0.000000 0.000000 17 H -0.093506 0.008407 -0.005218 0.000617 0.000002 0.000030 18 H -0.049216 -0.052316 0.430783 -0.033327 -0.004731 0.007459 19 H 0.047942 -0.064496 0.438643 -0.038555 -0.004772 -0.006422 20 Br -0.322910 0.338612 -0.072763 -0.016240 -0.000925 0.002019 21 H -0.190076 0.486398 -0.106146 0.022819 0.000287 0.003333 7 8 9 10 11 12 1 C 0.010259 -2.015137 0.620168 -0.953770 0.271635 -0.932825 2 C -0.010551 0.403607 -0.344185 0.082908 -0.383913 0.843790 3 C -0.029014 -0.088015 -0.051535 0.032797 0.059297 0.308310 4 C 0.409995 0.042552 0.007293 -0.001311 -0.040949 -0.077602 5 H -0.028125 -0.001039 0.000039 0.000017 0.000212 0.001992 6 H -0.033205 -0.000342 0.000430 -0.000041 -0.000334 -0.000897 7 H 0.564850 -0.018140 -0.002309 -0.000534 0.003161 0.011514 8 C -0.018140 11.165838 -0.478531 0.674684 -1.339802 -2.576763 9 C -0.002309 -0.478531 5.887124 0.127327 0.506608 -0.461176 10 C -0.000534 0.674684 0.127327 5.416456 0.220468 0.149560 11 C 0.003161 -1.339802 0.506608 0.220468 6.495741 0.172004 12 C 0.011514 -2.576763 -0.461176 0.149560 0.172004 8.799838 13 H -0.000020 0.029649 -0.011239 0.023369 -0.097620 0.441031 14 H -0.000000 -0.004463 0.024116 -0.075863 0.426256 -0.071614 15 H -0.000000 0.029413 -0.074554 0.431189 -0.079719 0.032787 16 H -0.000002 -0.046838 0.411734 -0.063804 0.021606 -0.006910 17 H -0.000025 0.432651 -0.031828 0.023533 -0.004848 -0.002306 18 H -0.006563 -0.001249 -0.000502 0.002819 -0.009816 0.043900 19 H 0.007028 -0.004908 0.001243 -0.001390 0.000906 -0.019820 20 Br 0.000580 0.010097 -0.022158 0.013883 0.008631 0.178216 21 H -0.000933 0.185525 0.027091 0.003794 -0.020336 -0.100482 13 14 15 16 17 18 1 C -0.037788 0.036036 -0.004966 0.019085 -0.093506 -0.049216 2 C -0.011159 0.001553 0.002529 0.001256 0.008407 -0.052316 3 C -0.001688 -0.000511 -0.000087 0.000204 -0.005218 0.430783 4 C 0.003141 0.000059 -0.000010 0.000032 0.000617 -0.033327 5 H 0.000029 0.000000 -0.000000 0.000000 0.000002 -0.004731 6 H 0.000004 0.000000 0.000000 0.000000 0.000030 0.007459 7 H -0.000020 -0.000000 -0.000000 -0.000002 -0.000025 -0.006563 8 C 0.029649 -0.004463 0.029413 -0.046838 0.432651 -0.001249 9 C -0.011239 0.024116 -0.074554 0.411734 -0.031828 -0.000502 10 C 0.023369 -0.075863 0.431189 -0.063804 0.023533 0.002819 11 C -0.097620 0.426256 -0.079719 0.021606 -0.004848 -0.009816 12 C 0.441031 -0.071614 0.032787 -0.006910 -0.002306 0.043900 13 H 0.569724 -0.005847 -0.000425 0.000101 -0.000419 0.000906 14 H -0.005847 0.588819 -0.005526 -0.000415 0.000103 0.000090 15 H -0.000425 -0.005526 0.589294 -0.005709 -0.000416 -0.000002 16 H 0.000101 -0.000415 -0.005709 0.589203 -0.006216 0.000004 17 H -0.000419 0.000103 -0.000416 -0.006216 0.587380 0.000199 18 H 0.000906 0.000090 -0.000002 0.000004 0.000199 0.588512 19 H -0.000431 -0.000002 0.000000 -0.000001 -0.000003 -0.038190 20 Br -0.000058 0.000228 -0.000148 0.000024 0.000922 0.008043 21 H -0.000071 0.000027 -0.000005 -0.000092 0.008224 0.005308 19 20 21 1 C 0.047942 -0.322910 -0.190076 2 C -0.064496 0.338612 0.486398 3 C 0.438643 -0.072763 -0.106146 4 C -0.038555 -0.016240 0.022819 5 H -0.004772 -0.000925 0.000287 6 H -0.006422 0.002019 0.003333 7 H 0.007028 0.000580 -0.000933 8 C -0.004908 0.010097 0.185525 9 C 0.001243 -0.022158 0.027091 10 C -0.001390 0.013883 0.003794 11 C 0.000906 0.008631 -0.020336 12 C -0.019820 0.178216 -0.100482 13 H -0.000431 -0.000058 -0.000071 14 H -0.000002 0.000228 0.000027 15 H 0.000000 -0.000148 -0.000005 16 H -0.000001 0.000024 -0.000092 17 H -0.000003 0.000922 0.008224 18 H -0.038190 0.008043 0.005308 19 H 0.558175 -0.002235 0.002793 20 Br -0.002235 35.020487 -0.036393 21 H 0.002793 -0.036393 0.588355 Mulliken charges: 1 1 C 1.333236 2 C -0.147114 3 C -0.130060 4 C -0.533855 5 H 0.120702 6 H 0.130204 7 H 0.122035 8 C -0.398791 9 C -0.135155 10 C -0.106091 11 C -0.209187 12 C -0.732547 13 H 0.098809 14 H 0.086953 15 H 0.086355 16 H 0.086738 17 H 0.082716 18 H 0.107888 19 H 0.124496 20 Br -0.107912 21 H 0.120580 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.333236 2 C -0.026534 3 C 0.102324 4 C -0.160914 8 C -0.316075 9 C -0.048417 10 C -0.019735 11 C -0.122234 12 C -0.633738 20 Br -0.107912 APT charges: 1 1 C -0.064759 2 C 0.527491 3 C 0.023338 4 C 0.070265 5 H -0.024458 6 H -0.012713 7 H -0.012648 8 C -0.049602 9 C -0.021221 10 C -0.034800 11 C -0.024522 12 C -0.052294 13 H 0.045888 14 H 0.028679 15 H 0.032575 16 H 0.028825 17 H 0.032837 18 H -0.025814 19 H -0.006813 20 Br -0.415601 21 H -0.044655 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.064759 2 C 0.482836 3 C -0.009289 4 C 0.020447 8 C -0.016765 9 C 0.007603 10 C -0.002225 11 C 0.004158 12 C -0.006405 20 Br -0.415601 Electronic spatial extent (au): = 2368.5181 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4094 Y= 2.0499 Z= 0.0128 Tot= 2.4877 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.0453 YY= -76.6608 ZZ= -69.3309 XY= 4.1252 XZ= 0.3639 YZ= -0.6001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3004 YY= -4.3152 ZZ= 3.0148 XY= 4.1252 XZ= 0.3639 YZ= -0.6001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.4070 YYY= -36.5850 ZZZ= -1.6483 XYY= 30.0903 XXY= -15.1464 XXZ= 0.4942 XZZ= 10.1886 YZZ= -10.8381 YYZ= 1.8365 XYZ= 1.8627 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1807.8838 YYYY= -751.4449 ZZZZ= -362.8707 XXXY= -33.2915 XXXZ= 2.8984 YYYX= -69.4214 YYYZ= 7.6919 ZZZX= -1.7712 ZZZY= -2.3520 XXYY= -464.9228 XXZZ= -360.1352 YYZZ= -197.1467 XXYZ= -3.3117 YYXZ= 4.1685 ZZXY= -15.6336 N-N= 7.376073117143D+02 E-N=-8.439222780649D+03 KE= 2.919408337933D+03 Exact polarizability: 162.925 1.688 109.782 0.444 -2.194 118.448 Approx polarizability: 235.404 -5.347 163.351 1.892 -6.243 203.959 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 --- -89.8279 -5.2154 -3.1760 -0.0055 -0.0026 -0.0003 Low frequencies --- 3.0264 41.6352 86.2035 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 10.3666576 9.5292003 1.9632979 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 -- -89.8277 41.6348 86.2032 Red. masses -- 2.3504 3.9475 6.1333 Frc consts -- 0.0112 0.0040 0.0269 IR Inten -- 0.0742 0.0808 1.1616 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.00 -0.01 -0.04 -0.03 -0.05 -0.15 0.02 2 6 -0.05 0.01 0.00 -0.01 -0.04 -0.04 -0.06 -0.11 0.02 3 6 -0.09 0.04 0.01 -0.05 0.02 -0.09 -0.14 -0.07 0.03 4 6 0.25 -0.13 0.01 -0.03 -0.02 -0.14 -0.16 -0.06 0.04 5 1 0.23 -0.13 0.01 -0.06 0.02 -0.17 -0.23 -0.03 0.04 6 1 0.33 -0.32 0.20 -0.01 -0.05 -0.09 -0.11 -0.04 0.08 7 1 0.44 -0.08 -0.19 -0.02 -0.07 -0.19 -0.16 -0.11 -0.01 8 6 -0.04 -0.03 0.01 -0.06 0.19 -0.00 -0.04 -0.13 0.01 9 6 -0.04 -0.03 0.01 -0.06 0.24 0.02 -0.08 0.08 0.00 10 6 -0.03 -0.03 0.01 -0.02 0.05 0.01 -0.13 0.27 0.01 11 6 -0.03 -0.03 0.01 0.04 -0.19 -0.02 -0.13 0.20 0.02 12 6 -0.03 -0.03 0.01 0.04 -0.23 -0.04 -0.10 -0.02 0.02 13 1 -0.03 -0.02 0.00 0.08 -0.41 -0.07 -0.11 -0.04 0.03 14 1 -0.03 -0.02 0.01 0.07 -0.34 -0.03 -0.17 0.34 0.02 15 1 -0.03 -0.03 0.02 -0.02 0.08 0.03 -0.16 0.47 0.01 16 1 -0.04 -0.03 0.01 -0.10 0.43 0.04 -0.07 0.12 -0.00 17 1 -0.04 -0.03 0.00 -0.09 0.34 0.00 -0.02 -0.24 0.00 18 1 -0.21 0.23 -0.23 -0.07 0.05 -0.13 -0.19 -0.09 -0.01 19 1 -0.31 -0.00 0.26 -0.06 0.07 -0.04 -0.16 -0.03 0.08 20 35 0.01 0.04 -0.01 0.03 0.00 0.06 0.15 -0.01 -0.03 21 1 -0.06 0.03 0.00 -0.01 -0.08 -0.05 -0.07 -0.08 0.02 4 5 6 A A A Frequencies -- 163.1752 211.0335 236.8441 Red. masses -- 3.3035 1.8098 3.1238 Frc consts -- 0.0518 0.0475 0.1032 IR Inten -- 0.1775 0.4418 2.4747 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.17 -0.05 0.03 -0.06 -0.05 0.14 -0.02 2 6 0.02 -0.00 -0.14 -0.03 -0.01 -0.06 -0.02 0.02 -0.01 3 6 -0.12 -0.01 -0.03 0.08 -0.09 -0.03 -0.03 0.01 -0.00 4 6 -0.01 0.07 0.17 0.05 -0.03 0.05 -0.01 0.02 0.01 5 1 -0.23 0.05 0.32 0.46 -0.29 0.10 -0.40 0.20 0.04 6 1 0.17 0.18 0.34 -0.25 -0.05 -0.31 0.28 0.10 0.33 7 1 0.10 0.06 0.02 -0.05 0.31 0.43 0.09 -0.24 -0.30 8 6 -0.05 -0.06 -0.10 -0.09 0.02 -0.04 -0.09 0.17 -0.00 9 6 -0.05 -0.02 0.04 -0.09 -0.01 0.01 -0.07 0.01 0.01 10 6 0.05 0.06 0.10 -0.05 -0.04 0.02 -0.03 -0.16 0.01 11 6 0.15 0.05 0.03 -0.02 -0.00 -0.01 -0.03 0.01 0.00 12 6 0.14 -0.00 -0.12 -0.03 0.04 -0.05 -0.06 0.19 -0.01 13 1 0.23 -0.01 -0.18 -0.01 0.05 -0.06 -0.06 0.27 -0.01 14 1 0.24 0.09 0.07 0.02 -0.01 0.01 0.00 -0.03 0.01 15 1 0.05 0.11 0.20 -0.04 -0.09 0.05 0.01 -0.37 0.01 16 1 -0.14 -0.03 0.10 -0.11 -0.03 0.02 -0.08 -0.02 0.02 17 1 -0.14 -0.10 -0.15 -0.13 0.03 -0.05 -0.13 0.24 -0.01 18 1 -0.23 -0.06 -0.13 0.17 -0.14 0.10 -0.05 0.01 -0.04 19 1 -0.21 -0.02 0.08 0.13 -0.18 -0.17 -0.05 0.02 0.03 20 35 -0.02 -0.01 0.03 0.03 0.02 0.02 0.06 -0.07 0.00 21 1 0.11 0.00 -0.12 -0.01 -0.02 -0.06 0.03 -0.03 -0.01 7 8 9 A A A Frequencies -- 282.2168 295.6388 395.5079 Red. masses -- 2.2858 2.5460 3.3449 Frc consts -- 0.1073 0.1311 0.3083 IR Inten -- 4.3074 0.3145 2.3677 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.03 -0.02 -0.03 0.03 -0.02 0.09 -0.10 2 6 0.02 -0.06 -0.01 0.01 0.02 -0.04 0.02 0.15 0.14 3 6 0.12 -0.18 0.03 0.16 0.03 -0.11 0.09 0.12 0.21 4 6 -0.03 -0.15 -0.01 0.12 0.18 0.04 0.01 -0.01 -0.06 5 1 -0.44 0.10 -0.06 -0.23 0.22 0.22 0.06 0.19 -0.32 6 1 0.22 -0.03 0.25 0.39 0.41 0.25 -0.06 -0.19 -0.06 7 1 -0.03 -0.51 -0.29 0.20 0.07 -0.14 -0.07 -0.22 -0.12 8 6 -0.01 0.00 -0.02 -0.03 -0.08 0.03 -0.08 -0.07 -0.09 9 6 -0.01 -0.01 -0.00 -0.05 -0.02 0.00 -0.09 -0.07 0.01 10 6 0.00 -0.01 0.01 -0.10 0.05 -0.01 -0.07 0.09 0.05 11 6 0.01 0.01 -0.00 -0.09 -0.04 -0.01 0.02 -0.05 -0.02 12 6 0.01 0.00 -0.02 -0.06 -0.09 0.01 0.01 -0.06 -0.12 13 1 0.02 0.00 -0.03 -0.09 -0.15 0.04 0.07 -0.14 -0.16 14 1 0.03 0.01 0.00 -0.10 -0.04 -0.02 0.11 -0.10 0.01 15 1 0.00 -0.01 0.02 -0.11 0.14 -0.02 -0.09 0.21 0.12 16 1 -0.02 -0.02 0.01 -0.02 -0.01 -0.02 -0.13 -0.14 0.04 17 1 -0.03 0.00 -0.02 -0.03 -0.12 0.03 -0.15 -0.16 -0.14 18 1 0.21 -0.24 0.18 0.24 -0.03 0.03 0.17 0.16 0.28 19 1 0.22 -0.22 -0.13 0.22 -0.02 -0.24 0.17 0.11 0.12 20 35 -0.02 0.07 0.01 0.00 -0.01 0.01 0.01 -0.03 -0.00 21 1 0.01 -0.00 -0.00 -0.07 -0.04 -0.07 0.18 0.21 0.19 10 11 12 A A A Frequencies -- 414.0031 506.9877 577.6446 Red. masses -- 2.8423 3.8083 3.4973 Frc consts -- 0.2870 0.5767 0.6875 IR Inten -- 0.2923 11.6956 40.6252 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.00 -0.10 0.27 0.07 0.13 0.16 0.01 2 6 0.01 -0.00 0.00 -0.17 0.12 -0.10 0.26 -0.13 -0.05 3 6 0.00 0.01 0.00 -0.07 -0.07 -0.08 -0.01 -0.03 -0.02 4 6 0.00 0.01 -0.00 -0.03 -0.07 0.02 -0.03 -0.02 0.01 5 1 0.01 0.01 -0.01 -0.07 -0.10 0.08 0.00 -0.04 0.02 6 1 -0.00 0.00 -0.01 0.01 -0.05 0.07 -0.07 0.03 -0.07 7 1 0.00 0.01 -0.00 0.02 -0.03 -0.02 -0.08 -0.01 0.10 8 6 -0.03 0.21 0.02 0.03 0.02 0.01 0.02 0.04 0.11 9 6 0.03 -0.19 -0.02 0.07 -0.12 -0.06 0.01 -0.08 0.10 10 6 -0.00 -0.01 -0.00 0.07 0.19 -0.01 -0.18 0.07 0.03 11 6 -0.03 0.21 0.02 0.04 -0.11 0.02 -0.06 -0.08 -0.07 12 6 0.03 -0.20 -0.02 0.02 -0.01 0.09 -0.04 0.05 -0.07 13 1 0.07 -0.45 -0.04 0.09 -0.27 0.04 -0.13 -0.15 -0.00 14 1 -0.07 0.44 0.04 0.01 -0.40 -0.05 0.09 -0.30 -0.04 15 1 0.00 -0.04 -0.00 0.05 0.30 -0.02 -0.19 0.07 -0.00 16 1 0.07 -0.44 -0.04 0.10 -0.41 -0.07 0.15 -0.29 -0.00 17 1 -0.07 0.47 0.04 0.15 -0.19 0.03 -0.07 -0.15 0.04 18 1 -0.01 0.00 -0.01 0.01 -0.09 0.03 -0.28 -0.03 -0.34 19 1 -0.00 0.01 0.01 -0.05 -0.19 -0.18 -0.17 0.16 0.31 20 35 0.00 -0.00 -0.00 0.02 -0.02 0.01 -0.01 0.01 -0.01 21 1 -0.00 0.00 0.00 -0.18 0.03 -0.12 0.26 -0.11 -0.05 13 14 15 A A A Frequencies -- 632.5466 651.7173 709.0742 Red. masses -- 5.8261 4.5191 1.5895 Frc consts -- 1.3735 1.1309 0.4709 IR Inten -- 3.3141 23.7995 45.9379 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.03 0.13 0.12 -0.01 -0.04 0.01 -0.08 -0.01 2 6 0.03 0.15 -0.13 -0.01 0.32 -0.24 -0.00 0.01 -0.00 3 6 -0.00 0.01 0.04 -0.03 -0.01 0.01 0.00 -0.00 -0.00 4 6 -0.02 -0.05 0.02 -0.04 -0.08 0.03 0.00 0.00 -0.00 5 1 0.01 0.04 -0.10 0.01 0.01 -0.12 -0.00 0.00 0.00 6 1 -0.07 -0.13 0.00 -0.08 -0.24 0.05 0.00 0.00 0.00 7 1 -0.06 -0.13 -0.00 -0.04 -0.17 -0.04 0.00 0.00 -0.00 8 6 -0.15 -0.08 0.27 0.13 -0.04 0.04 -0.01 0.06 0.00 9 6 -0.22 0.00 -0.13 0.14 0.05 0.17 0.02 -0.13 -0.01 10 6 -0.09 -0.04 -0.13 -0.10 -0.09 0.04 -0.01 0.06 0.01 11 6 0.17 0.07 -0.27 -0.13 0.03 0.03 0.02 -0.13 -0.01 12 6 0.22 -0.00 0.14 -0.09 -0.07 -0.09 -0.01 0.06 0.00 13 1 0.01 0.03 0.28 -0.18 0.05 -0.03 -0.08 0.49 0.05 14 1 0.07 0.17 -0.29 -0.04 0.26 0.11 -0.03 0.20 0.02 15 1 -0.06 -0.04 0.22 -0.13 0.01 -0.16 -0.09 0.59 0.05 16 1 -0.04 0.15 -0.26 0.19 0.29 0.13 -0.03 0.21 0.02 17 1 -0.09 0.01 0.31 -0.01 0.10 0.00 -0.08 0.50 0.04 18 1 -0.02 -0.03 0.04 0.02 -0.14 0.13 0.01 0.00 0.01 19 1 -0.02 -0.07 0.02 -0.01 -0.20 -0.15 0.01 -0.01 -0.01 20 35 0.00 -0.01 0.01 0.00 -0.02 0.01 -0.00 -0.00 0.00 21 1 -0.02 0.19 -0.13 -0.00 0.34 -0.24 -0.01 0.01 -0.00 16 17 18 A A A Frequencies -- 765.2446 785.0171 827.6472 Red. masses -- 1.5365 2.0976 2.2303 Frc consts -- 0.5301 0.7616 0.9001 IR Inten -- 12.1159 8.4843 12.3629 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 0.01 -0.02 0.20 0.02 -0.01 0.03 -0.00 2 6 0.04 0.02 -0.05 -0.01 -0.06 0.10 0.17 -0.04 -0.12 3 6 0.09 -0.03 0.01 -0.06 -0.01 -0.05 -0.04 0.05 0.05 4 6 0.02 -0.01 0.01 -0.02 -0.01 -0.01 -0.03 0.03 0.02 5 1 -0.12 0.11 -0.05 0.02 -0.16 0.14 0.24 0.04 -0.16 6 1 -0.05 0.27 -0.21 0.06 -0.07 0.12 -0.07 -0.45 0.21 7 1 -0.28 -0.22 0.22 0.17 0.19 -0.09 0.22 0.10 -0.24 8 6 -0.02 -0.04 -0.05 0.02 -0.08 0.02 -0.04 -0.00 -0.05 9 6 -0.03 0.01 -0.05 0.01 0.01 0.03 -0.06 -0.00 -0.09 10 6 0.06 -0.05 -0.01 -0.01 -0.12 -0.00 0.07 -0.01 -0.02 11 6 -0.03 -0.00 0.06 0.02 0.02 -0.05 -0.06 -0.02 0.12 12 6 -0.01 -0.06 0.05 0.03 -0.07 -0.05 -0.03 -0.02 0.12 13 1 0.01 0.02 0.04 0.01 -0.03 -0.04 -0.01 -0.04 0.11 14 1 -0.14 0.22 0.05 0.02 0.47 0.02 -0.23 0.03 0.06 15 1 0.02 0.20 -0.00 -0.10 0.42 0.07 0.05 0.11 -0.03 16 1 -0.12 0.23 0.01 -0.03 0.49 0.05 -0.16 0.04 -0.02 17 1 0.01 0.02 -0.03 -0.01 -0.01 0.02 0.01 -0.04 -0.04 18 1 -0.16 0.18 -0.38 0.05 -0.08 0.11 -0.03 -0.32 0.25 19 1 -0.23 -0.02 0.42 0.10 0.07 -0.19 0.20 0.14 -0.19 20 35 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 21 1 0.02 0.05 -0.06 0.04 -0.14 0.10 0.22 -0.00 -0.11 19 20 21 A A A Frequencies -- 851.0462 916.1073 939.4335 Red. masses -- 1.2510 1.8978 1.7244 Frc consts -- 0.5338 0.9384 0.8967 IR Inten -- 0.1033 4.9616 0.9248 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 0.01 2 6 0.00 0.00 0.00 -0.09 -0.11 -0.09 -0.04 -0.09 -0.05 3 6 0.00 -0.00 0.00 -0.00 -0.01 0.11 -0.01 -0.03 0.06 4 6 0.00 0.00 -0.00 0.06 0.11 0.00 0.04 0.09 0.00 5 1 -0.00 0.00 -0.00 0.16 0.37 -0.35 0.13 0.25 -0.25 6 1 -0.00 0.00 -0.00 -0.08 -0.08 -0.08 -0.06 -0.09 -0.03 7 1 -0.00 -0.00 0.00 -0.05 -0.15 -0.05 -0.00 -0.07 -0.07 8 6 0.01 -0.08 -0.01 -0.00 0.07 0.04 0.02 -0.10 0.02 9 6 0.01 -0.07 -0.01 0.05 -0.01 0.04 0.03 0.02 0.03 10 6 0.00 -0.00 -0.00 0.00 -0.07 -0.01 -0.01 0.08 0.00 11 6 -0.01 0.07 0.01 0.02 -0.00 -0.04 0.01 0.00 -0.03 12 6 -0.01 0.08 0.01 -0.01 0.07 -0.02 0.01 -0.09 -0.03 13 1 0.08 -0.50 -0.05 0.07 -0.35 -0.08 -0.07 0.44 0.03 14 1 0.07 -0.48 -0.04 0.05 0.06 -0.02 0.02 0.05 -0.01 15 1 0.00 -0.01 -0.00 -0.07 0.41 0.01 0.08 -0.48 -0.06 16 1 -0.07 0.46 0.04 0.08 0.10 0.02 0.06 -0.04 0.00 17 1 -0.08 0.51 0.04 0.07 -0.39 0.01 -0.08 0.51 0.07 18 1 -0.01 -0.01 -0.01 -0.04 -0.09 0.10 -0.06 -0.11 0.06 19 1 -0.00 0.00 0.01 -0.06 -0.16 0.08 -0.04 -0.09 0.05 20 35 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 -0.01 -0.00 -0.16 -0.07 -0.10 -0.06 -0.11 -0.06 22 23 24 A A A Frequencies -- 978.8562 998.9438 1020.3035 Red. masses -- 1.3805 1.3080 5.7539 Frc consts -- 0.7793 0.7690 3.5292 IR Inten -- 0.0860 0.0198 0.4727 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 -0.01 -0.01 0.01 2 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.02 -0.04 3 6 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.07 0.11 -0.03 4 6 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.04 -0.07 0.06 5 1 0.01 0.00 -0.01 0.01 0.01 -0.01 -0.02 -0.08 0.06 6 1 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.04 -0.11 0.08 7 1 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.03 -0.07 0.05 8 6 -0.01 0.08 0.01 0.00 -0.03 0.00 -0.16 -0.05 0.32 9 6 0.01 -0.10 -0.01 -0.01 0.07 0.01 -0.00 -0.00 -0.02 10 6 -0.00 0.02 0.00 0.02 -0.09 -0.01 0.36 0.06 -0.03 11 6 -0.01 0.09 0.01 -0.01 0.09 0.01 -0.02 -0.01 0.01 12 6 0.01 -0.09 -0.01 0.00 -0.05 -0.01 -0.20 0.00 -0.30 13 1 -0.08 0.47 0.05 -0.06 0.30 0.03 -0.16 -0.04 -0.35 14 1 0.08 -0.45 -0.04 0.09 -0.54 -0.05 -0.05 0.03 -0.01 15 1 0.02 -0.11 -0.00 -0.08 0.56 0.05 0.38 0.04 -0.04 16 1 -0.09 0.54 0.05 0.07 -0.45 -0.04 -0.02 0.02 0.01 17 1 0.08 -0.44 -0.03 -0.04 0.21 0.02 -0.15 -0.06 0.34 18 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.05 0.12 -0.04 19 1 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.09 0.18 -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 -0.14 -0.05 -0.08 25 26 27 A A A Frequencies -- 1031.8093 1050.5898 1089.1480 Red. masses -- 3.4646 2.1793 1.7706 Frc consts -- 2.1732 1.4172 1.2375 IR Inten -- 1.0373 2.9649 1.5915 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 0.01 0.02 0.01 -0.00 -0.03 0.01 -0.05 2 6 -0.06 -0.12 -0.09 -0.03 -0.03 -0.01 -0.02 -0.05 -0.08 3 6 0.14 0.28 -0.06 0.01 0.04 -0.01 0.00 0.00 0.13 4 6 -0.07 -0.15 0.17 0.00 -0.01 0.03 -0.01 -0.02 -0.10 5 1 -0.02 -0.04 0.01 -0.00 0.04 -0.03 -0.14 -0.27 0.28 6 1 -0.14 -0.28 0.15 -0.03 -0.03 -0.00 0.18 0.26 0.00 7 1 -0.13 -0.28 0.14 -0.04 -0.08 0.03 0.09 0.29 0.02 8 6 0.02 -0.00 -0.08 0.05 -0.00 0.07 -0.07 -0.02 0.05 9 6 0.05 0.00 0.07 -0.04 0.01 -0.18 0.06 0.00 0.05 10 6 -0.07 -0.01 0.00 -0.13 -0.02 0.00 -0.02 0.00 -0.07 11 6 0.02 0.01 -0.07 -0.00 -0.02 0.19 -0.03 -0.01 0.04 12 6 0.05 -0.01 0.07 0.04 0.01 -0.08 0.07 0.00 0.04 13 1 0.05 0.06 0.07 0.33 0.10 -0.28 0.29 0.08 -0.11 14 1 -0.00 -0.02 -0.09 0.34 0.02 0.36 -0.16 -0.03 -0.02 15 1 -0.07 0.01 -0.04 -0.14 -0.02 -0.02 -0.05 0.03 -0.40 16 1 0.05 -0.01 0.08 0.27 0.07 -0.41 0.23 0.04 -0.06 17 1 -0.05 0.05 -0.10 0.34 0.05 0.21 -0.26 -0.03 -0.03 18 1 0.18 0.36 -0.05 0.05 0.07 0.02 0.09 0.21 0.12 19 1 0.18 0.31 -0.09 0.00 -0.01 -0.04 0.12 0.16 0.09 20 35 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 21 1 -0.21 -0.33 -0.17 -0.07 -0.07 -0.03 0.10 0.16 -0.02 28 29 30 A A A Frequencies -- 1102.2309 1121.1949 1184.3322 Red. masses -- 1.4250 1.6797 1.1420 Frc consts -- 1.0200 1.2441 0.9437 IR Inten -- 3.0048 4.6652 0.4841 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.04 0.03 0.02 0.01 -0.00 0.00 0.01 2 6 -0.03 -0.00 -0.04 0.00 -0.06 -0.10 0.01 -0.00 -0.00 3 6 0.11 -0.05 0.05 -0.07 0.06 0.10 -0.01 0.00 -0.00 4 6 -0.08 0.02 -0.04 0.04 -0.05 -0.06 0.00 -0.00 -0.00 5 1 0.10 -0.19 0.11 -0.20 -0.12 0.17 -0.01 0.01 -0.00 6 1 0.05 -0.15 0.20 0.14 0.34 -0.13 0.00 0.01 -0.01 7 1 0.21 0.29 -0.19 -0.07 0.07 0.16 -0.01 -0.01 0.01 8 6 0.04 0.01 -0.03 0.08 0.01 -0.02 -0.01 -0.00 -0.01 9 6 -0.00 0.00 -0.02 -0.05 -0.00 -0.04 0.04 0.01 -0.03 10 6 -0.02 -0.01 0.04 0.01 -0.00 0.05 0.00 -0.01 0.07 11 6 0.03 0.01 -0.03 0.02 0.01 -0.03 -0.05 -0.00 -0.02 12 6 -0.03 0.00 -0.02 -0.07 -0.01 -0.01 0.01 0.00 -0.01 13 1 -0.08 -0.03 0.00 -0.33 -0.06 0.17 0.14 0.04 -0.10 14 1 0.17 0.03 0.03 0.13 0.02 0.02 -0.43 -0.05 -0.20 15 1 -0.00 -0.02 0.21 0.04 -0.03 0.37 0.06 -0.05 0.66 16 1 -0.03 -0.01 0.00 -0.19 -0.03 0.05 0.40 0.09 -0.29 17 1 0.21 0.03 0.05 0.31 0.07 0.09 -0.17 -0.02 -0.08 18 1 -0.18 -0.13 -0.23 0.19 0.26 0.29 0.01 0.00 0.02 19 1 0.11 0.37 0.33 0.04 -0.10 -0.14 0.00 -0.01 -0.02 20 35 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 21 1 -0.32 0.29 -0.05 0.06 0.02 -0.07 -0.04 0.06 -0.00 31 32 33 A A A Frequencies -- 1196.0093 1206.7957 1225.2995 Red. masses -- 1.2236 1.1464 2.3620 Frc consts -- 1.0313 0.9837 2.0893 IR Inten -- 26.8444 0.6044 15.6047 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.03 -0.04 -0.01 -0.00 0.27 0.04 0.01 2 6 0.04 -0.07 0.02 0.01 0.01 -0.00 -0.14 -0.01 0.00 3 6 -0.04 0.02 -0.03 -0.00 -0.00 -0.00 0.06 -0.01 0.06 4 6 0.03 -0.01 0.02 0.00 0.00 0.00 -0.05 0.02 -0.02 5 1 -0.03 0.07 -0.04 0.00 0.00 -0.01 0.06 -0.09 0.05 6 1 -0.02 0.03 -0.07 -0.00 -0.00 -0.00 0.03 -0.07 0.11 7 1 -0.06 -0.09 0.06 -0.00 -0.01 -0.00 0.09 0.14 -0.10 8 6 -0.00 -0.00 -0.02 0.05 0.00 0.03 0.03 0.01 -0.01 9 6 -0.01 -0.00 -0.01 -0.03 -0.01 0.04 -0.07 -0.01 -0.05 10 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.02 0.00 0.00 11 6 -0.03 -0.01 0.01 -0.04 -0.00 -0.03 -0.08 -0.02 0.05 12 6 0.03 0.01 -0.02 0.04 0.01 -0.03 0.05 0.01 -0.03 13 1 0.07 0.02 -0.04 0.42 0.10 -0.29 -0.04 -0.01 0.05 14 1 -0.06 -0.01 -0.00 -0.42 -0.05 -0.21 -0.35 -0.05 -0.07 15 1 -0.01 0.01 -0.13 -0.01 -0.00 0.02 0.01 0.00 -0.02 16 1 -0.15 -0.03 0.08 -0.35 -0.08 0.26 -0.31 -0.05 0.11 17 1 -0.12 0.01 -0.08 0.49 0.06 0.23 -0.25 -0.04 -0.15 18 1 0.05 0.02 0.08 0.01 0.01 -0.00 -0.01 0.10 -0.07 19 1 0.02 0.01 -0.12 0.00 0.00 -0.00 -0.07 -0.11 0.14 20 35 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 21 1 -0.62 0.69 0.02 0.09 0.00 0.01 -0.29 -0.57 -0.14 34 35 36 A A A Frequencies -- 1287.1996 1312.8780 1344.6199 Red. masses -- 1.6146 1.3887 2.3231 Frc consts -- 1.5762 1.4103 2.4747 IR Inten -- 2.5624 8.6648 2.8470 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.13 0.04 0.01 -0.09 0.04 -0.01 0.10 2 6 -0.07 -0.07 0.00 -0.08 0.00 0.01 -0.07 -0.01 -0.03 3 6 0.04 -0.03 -0.05 -0.03 -0.01 -0.01 -0.04 -0.08 -0.02 4 6 -0.05 0.04 0.04 0.08 -0.03 0.02 0.01 0.01 0.04 5 1 0.14 0.04 -0.08 -0.09 0.10 -0.03 0.05 0.11 -0.09 6 1 -0.07 -0.18 0.12 -0.01 0.12 -0.17 -0.07 -0.01 -0.06 7 1 0.08 0.01 -0.15 -0.11 -0.16 0.15 0.01 -0.09 -0.04 8 6 0.05 0.00 0.05 0.04 0.00 0.03 -0.13 -0.01 -0.05 9 6 -0.05 -0.01 0.03 -0.05 -0.01 0.02 0.09 0.02 -0.08 10 6 0.00 0.00 -0.04 -0.00 0.00 -0.04 0.01 -0.01 0.14 11 6 0.03 0.00 0.04 0.03 0.00 0.04 -0.12 -0.01 -0.04 12 6 -0.03 -0.01 0.04 -0.01 -0.00 0.02 0.12 0.02 -0.07 13 1 -0.18 -0.06 0.15 -0.10 -0.02 0.08 -0.23 -0.06 0.18 14 1 -0.18 -0.02 -0.05 -0.17 -0.02 -0.05 0.06 0.00 0.04 15 1 0.02 -0.00 0.09 0.01 -0.00 0.05 -0.02 0.02 -0.22 16 1 0.10 0.02 -0.07 0.05 0.01 -0.04 -0.09 -0.02 0.05 17 1 0.08 0.02 0.07 0.02 -0.00 0.02 0.21 0.02 0.11 18 1 0.22 0.47 -0.11 -0.19 -0.39 0.01 0.14 0.33 -0.04 19 1 -0.09 -0.13 0.03 0.34 0.69 -0.00 0.23 0.46 0.00 20 35 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 21 1 0.35 0.49 0.20 0.05 0.00 0.04 0.46 0.13 0.11 37 38 39 A A A Frequencies -- 1361.5994 1397.7816 1414.9125 Red. masses -- 1.3651 1.3586 1.2176 Frc consts -- 1.4911 1.5639 1.4362 IR Inten -- 0.0965 2.8877 3.2125 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.07 0.03 0.00 0.05 -0.00 -0.00 -0.00 2 6 0.01 0.02 -0.03 -0.09 -0.05 -0.01 0.01 0.01 0.01 3 6 -0.05 -0.09 -0.00 0.05 0.09 -0.01 -0.00 -0.00 -0.00 4 6 0.01 0.02 0.03 -0.01 -0.04 -0.01 -0.05 -0.10 0.07 5 1 0.04 0.07 -0.05 -0.01 0.00 -0.05 0.14 0.29 -0.47 6 1 -0.06 -0.03 -0.03 0.07 0.10 0.01 0.06 0.54 -0.15 7 1 0.02 -0.06 -0.05 0.01 0.08 0.05 0.40 0.36 -0.17 8 6 0.07 0.01 0.01 0.02 0.00 0.02 0.00 0.00 -0.00 9 6 -0.01 -0.00 -0.01 0.04 0.01 -0.04 -0.01 -0.00 0.01 10 6 -0.00 0.01 -0.07 -0.00 0.00 -0.02 0.00 -0.00 0.00 11 6 0.01 0.00 -0.01 -0.05 -0.01 -0.02 0.01 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 0.35 0.08 -0.27 0.16 0.05 -0.10 -0.01 -0.00 0.00 14 1 0.25 0.03 0.10 0.20 0.02 0.10 -0.03 -0.00 -0.02 15 1 0.03 -0.02 0.25 0.02 -0.01 0.19 -0.00 0.00 -0.03 16 1 -0.20 -0.04 0.12 -0.23 -0.05 0.15 0.04 0.01 -0.02 17 1 -0.40 -0.05 -0.21 -0.24 -0.02 -0.10 0.02 0.00 0.01 18 1 0.20 0.42 0.00 -0.21 -0.44 -0.03 0.02 0.02 0.01 19 1 0.17 0.31 -0.00 -0.11 -0.18 0.00 -0.00 0.01 0.00 20 35 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 21 1 0.08 -0.08 -0.03 0.49 0.32 0.19 -0.07 -0.06 -0.02 40 41 42 A A A Frequencies -- 1490.8882 1494.1662 1500.9053 Red. masses -- 2.0255 1.0742 1.0401 Frc consts -- 2.6527 1.4130 1.3805 IR Inten -- 7.1919 0.4203 9.0664 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.15 -0.00 -0.00 0.02 -0.00 0.00 -0.01 2 6 0.03 0.01 0.03 -0.01 -0.00 -0.02 0.00 0.00 0.00 3 6 -0.00 -0.01 -0.01 0.01 0.01 -0.06 -0.02 0.01 -0.00 4 6 0.00 0.00 0.01 0.01 0.01 0.02 -0.04 0.02 -0.00 5 1 -0.06 -0.01 0.06 -0.05 -0.11 0.17 0.63 -0.31 -0.03 6 1 -0.12 0.01 -0.14 -0.19 0.04 -0.25 0.28 0.39 0.18 7 1 0.10 -0.02 -0.13 0.14 -0.12 -0.26 -0.19 -0.43 -0.13 8 6 -0.08 -0.02 0.06 0.02 0.00 -0.00 -0.00 -0.00 0.00 9 6 0.13 0.02 -0.01 -0.01 -0.00 -0.00 0.01 0.00 -0.00 10 6 -0.02 0.01 -0.12 -0.00 -0.00 0.02 -0.00 0.00 -0.01 11 6 -0.12 -0.02 0.02 0.02 0.00 0.00 -0.00 -0.00 0.00 12 6 0.09 0.01 0.04 -0.01 -0.00 -0.01 0.00 0.00 0.00 13 1 -0.11 -0.04 0.20 -0.00 0.00 -0.02 -0.01 -0.00 0.01 14 1 0.27 0.02 0.22 -0.06 -0.01 -0.03 0.01 0.00 0.01 15 1 0.05 -0.04 0.58 -0.01 0.00 -0.07 0.00 -0.00 0.02 16 1 -0.26 -0.07 0.29 0.01 0.00 -0.03 -0.01 -0.00 0.01 17 1 0.14 0.00 0.17 -0.04 -0.00 -0.03 0.00 0.00 0.01 18 1 0.07 0.00 0.08 0.33 -0.20 0.46 0.00 -0.04 0.05 19 1 -0.06 0.02 0.09 -0.33 0.13 0.49 0.00 0.05 -0.00 20 35 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 21 1 -0.28 -0.10 -0.06 0.05 0.00 -0.00 -0.03 -0.01 -0.01 43 44 45 A A A Frequencies -- 1505.9127 1531.3170 1621.8757 Red. masses -- 1.0712 2.1456 5.2014 Frc consts -- 1.4313 2.9643 8.0613 IR Inten -- 9.7112 5.4060 0.7866 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.01 0.13 0.02 -0.02 -0.04 0.02 -0.28 2 6 0.01 0.00 0.00 -0.03 -0.01 0.00 0.02 0.01 0.03 3 6 -0.01 -0.02 -0.05 0.00 0.00 -0.01 0.00 -0.00 -0.00 4 6 -0.01 -0.02 -0.04 0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 1 0.03 0.18 -0.27 0.00 -0.00 -0.00 0.01 0.01 -0.01 6 1 0.32 -0.12 0.43 0.00 0.01 0.00 0.01 0.01 0.01 7 1 -0.24 0.24 0.46 -0.00 -0.00 0.00 0.00 0.01 0.00 8 6 -0.00 -0.00 0.01 -0.08 -0.01 -0.09 0.14 0.01 0.18 9 6 0.01 0.00 -0.00 -0.09 -0.02 0.11 0.03 0.02 -0.20 10 6 -0.00 0.00 -0.01 0.10 0.02 -0.01 0.04 -0.02 0.35 11 6 -0.01 -0.00 0.01 -0.12 -0.01 -0.09 -0.10 0.00 -0.19 12 6 0.01 0.00 -0.00 -0.06 -0.02 0.10 -0.06 -0.03 0.18 13 1 -0.02 -0.01 0.02 0.40 0.09 -0.20 0.27 0.05 -0.04 14 1 0.00 -0.00 0.01 0.46 0.06 0.17 0.24 0.04 -0.05 15 1 0.00 -0.00 0.04 0.12 0.02 0.00 -0.05 0.04 -0.50 16 1 -0.02 -0.01 0.02 0.40 0.08 -0.22 -0.24 -0.03 -0.04 17 1 -0.00 -0.00 0.01 0.42 0.05 0.13 -0.33 -0.05 -0.03 18 1 0.24 -0.04 0.26 0.03 -0.04 0.06 0.01 -0.01 0.01 19 1 -0.17 0.14 0.28 -0.04 0.03 0.06 -0.01 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 -0.03 -0.03 -0.01 -0.04 -0.00 0.00 -0.22 -0.05 -0.04 46 47 48 A A A Frequencies -- 1640.3911 3023.1595 3053.3306 Red. masses -- 5.3240 1.0350 1.0658 Frc consts -- 8.4408 5.5734 5.8545 IR Inten -- 0.1799 24.9612 9.0375 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.03 0.03 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 6 0.02 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.03 0.01 0.06 4 6 -0.00 -0.00 -0.00 0.01 0.03 -0.03 0.01 -0.02 -0.01 5 1 -0.00 -0.01 0.01 -0.18 -0.34 -0.31 0.07 0.12 0.11 6 1 -0.00 -0.00 0.00 -0.44 0.19 0.35 -0.10 0.04 0.08 7 1 -0.00 0.00 -0.00 0.45 -0.26 0.35 -0.04 0.02 -0.04 8 6 0.28 0.04 0.05 -0.00 -0.00 0.00 0.00 -0.00 0.00 9 6 -0.26 -0.05 0.10 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 -0.03 0.00 0.00 -0.00 0.00 -0.00 0.00 12 6 0.28 0.06 -0.11 0.00 0.00 0.00 -0.00 -0.00 -0.00 13 1 -0.31 -0.08 0.31 -0.00 -0.00 -0.00 0.01 0.00 0.02 14 1 0.26 0.02 0.23 -0.00 -0.00 0.00 0.00 0.00 -0.00 15 1 0.16 0.02 0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 16 1 0.24 0.06 -0.25 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 1 -0.30 -0.03 -0.23 0.00 0.00 -0.00 0.00 0.00 -0.00 18 1 -0.01 0.01 -0.01 0.03 -0.01 -0.02 0.63 -0.29 -0.53 19 1 0.01 -0.02 -0.02 -0.02 0.01 -0.02 -0.32 0.17 -0.22 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 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.05 49 50 51 A A A Frequencies -- 3075.8520 3090.2979 3102.5478 Red. masses -- 1.0996 1.1002 1.1019 Frc consts -- 6.1296 6.1902 6.2495 IR Inten -- 8.0134 27.5318 24.0245 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 0.01 -0.00 0.00 0.00 3 6 0.04 -0.02 0.02 0.00 -0.00 -0.01 -0.07 0.04 -0.01 4 6 -0.08 0.02 -0.01 -0.01 -0.05 -0.07 -0.04 0.02 -0.01 5 1 0.05 0.14 0.12 0.30 0.57 0.50 0.02 0.05 0.04 6 1 0.39 -0.17 -0.34 -0.36 0.14 0.28 0.22 -0.09 -0.19 7 1 0.46 -0.27 0.37 0.15 -0.10 0.10 0.25 -0.15 0.21 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 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 0.01 14 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 15 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 16 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 17 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 18 1 -0.09 0.04 0.08 -0.12 0.05 0.10 0.30 -0.14 -0.26 19 1 -0.34 0.18 -0.27 0.08 -0.04 0.06 0.55 -0.30 0.44 20 35 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 -0.02 0.03 0.03 -0.12 0.00 0.00 -0.01 52 53 54 A A A Frequencies -- 3117.6645 3157.6225 3163.4767 Red. masses -- 1.0868 1.0864 1.0869 Frc consts -- 6.2236 6.3823 6.4086 IR Inten -- 4.5459 4.5876 0.0345 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 0.02 0.02 -0.08 0.00 0.00 -0.00 -0.00 -0.00 0.00 3 6 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 4 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 5 1 0.03 0.07 0.06 0.00 0.00 0.00 -0.00 -0.00 -0.00 6 1 -0.04 0.01 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 7 1 0.04 -0.03 0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 6 -0.00 -0.00 0.01 0.03 0.01 -0.06 -0.02 -0.01 0.03 9 6 -0.00 -0.00 -0.00 0.02 0.00 0.03 0.00 0.00 -0.00 10 6 0.00 -0.00 0.00 -0.03 -0.00 0.00 -0.03 -0.01 0.00 11 6 -0.00 0.00 -0.00 0.01 0.00 -0.02 0.02 0.01 -0.05 12 6 -0.00 -0.00 0.00 0.01 -0.00 0.01 0.02 -0.00 0.04 13 1 0.00 -0.00 0.00 -0.07 -0.00 -0.10 -0.29 -0.00 -0.41 14 1 -0.00 0.00 0.00 -0.10 -0.04 0.22 -0.25 -0.09 0.57 15 1 -0.00 -0.00 0.00 0.30 0.05 -0.03 0.38 0.06 -0.04 16 1 0.01 0.00 0.01 -0.28 -0.01 -0.41 0.00 -0.00 0.01 17 1 0.03 0.01 -0.06 -0.30 -0.10 0.69 0.18 0.06 -0.39 18 1 -0.05 0.02 0.04 0.00 0.00 0.00 0.01 -0.01 -0.01 19 1 0.03 -0.02 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 20 35 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 21 1 -0.21 -0.19 0.94 -0.01 -0.01 0.05 0.01 0.01 -0.02 55 56 57 A A A Frequencies -- 3172.1262 3179.8817 3188.8076 Red. masses -- 1.0902 1.0938 1.0975 Frc consts -- 6.4632 6.5161 6.5754 IR Inten -- 9.4935 21.0915 11.8148 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 0.02 0.00 0.03 -0.03 -0.00 -0.04 -0.02 -0.00 -0.04 10 6 -0.05 -0.01 0.00 -0.01 -0.00 0.00 -0.06 -0.01 0.00 11 6 -0.00 -0.00 0.01 0.02 0.01 -0.04 -0.02 -0.01 0.04 12 6 -0.03 0.00 -0.04 -0.03 -0.00 -0.04 0.02 0.00 0.02 13 1 0.32 0.00 0.47 0.32 0.00 0.46 -0.17 -0.00 -0.24 14 1 0.06 0.02 -0.13 -0.21 -0.07 0.46 0.20 0.07 -0.46 15 1 0.56 0.09 -0.05 0.16 0.03 -0.02 0.62 0.10 -0.05 16 1 -0.25 -0.01 -0.35 0.33 0.01 0.47 0.27 0.01 0.39 17 1 0.15 0.05 -0.33 -0.10 -0.03 0.22 -0.07 -0.02 0.15 18 1 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 -0.00 -0.00 19 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 35 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 21 1 0.01 0.00 -0.02 -0.00 -0.00 0.01 -0.00 -0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 35 and mass 78.91834 Atom 21 has atomic number 1 and mass 1.00783 Molecular mass: 198.00441 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1349.291013 3102.942114 3737.638201 X 0.996554 0.082940 0.000936 Y -0.082929 0.996516 -0.008869 Z -0.001668 0.008761 0.999960 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06419 0.02791 0.02317 Rotational constants (GHZ): 1.33755 0.58162 0.48286 1 imaginary frequencies ignored. Zero-point vibrational energy 458908.1 (Joules/Mol) 109.68168 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 59.90 124.03 234.77 303.63 340.77 (Kelvin) 406.05 425.36 569.05 595.66 729.44 831.10 910.09 937.68 1020.20 1101.02 1129.46 1190.80 1224.47 1318.07 1351.64 1408.36 1437.26 1467.99 1484.54 1511.56 1567.04 1585.86 1613.15 1703.99 1720.79 1736.31 1762.93 1851.99 1888.94 1934.61 1959.04 2011.10 2035.74 2145.06 2149.77 2159.47 2166.67 2203.22 2333.52 2360.16 4349.65 4393.06 4425.47 4446.25 4463.87 4485.62 4543.11 4551.54 4563.98 4575.14 4587.98 Zero-point correction= 0.174789 (Hartree/Particle) Thermal correction to Energy= 0.183964 Thermal correction to Enthalpy= 0.184908 Thermal correction to Gibbs Free Energy= 0.138687 Sum of electronic and zero-point Energies= -2923.656744 Sum of electronic and thermal Energies= -2923.647568 Sum of electronic and thermal Enthalpies= -2923.646624 Sum of electronic and thermal Free Energies= -2923.692845 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 115.439 34.869 97.280 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.754 Rotational 0.889 2.981 31.126 Vibrational 113.662 28.908 24.400 Vibration 1 0.594 1.981 5.180 Vibration 2 0.601 1.959 3.744 Vibration 3 0.623 1.888 2.513 Vibration 4 0.643 1.824 2.035 Vibration 5 0.656 1.784 1.826 Vibration 6 0.681 1.707 1.520 Vibration 7 0.690 1.682 1.441 Vibration 8 0.762 1.480 0.979 Vibration 9 0.778 1.440 0.913 Vibration 10 0.862 1.235 0.641 Vibration 11 0.934 1.080 0.490 Q Log10(Q) Ln(Q) Total Bot 0.161579D-63 -63.791615 -146.885622 Total V=0 0.403291D+17 16.605619 38.235850 Vib (Bot) 0.104192D-77 -77.982165 -179.560571 Vib (Bot) 1 0.496884D+01 0.696255 1.603187 Vib (Bot) 2 0.238666D+01 0.377791 0.869895 Vib (Bot) 3 0.123773D+01 0.092624 0.213276 Vib (Bot) 4 0.940768D+00 -0.026517 -0.061059 Vib (Bot) 5 0.829073D+00 -0.081407 -0.187447 Vib (Bot) 6 0.680456D+00 -0.167200 -0.384993 Vib (Bot) 7 0.644843D+00 -0.190546 -0.438748 Vib (Bot) 8 0.452128D+00 -0.344739 -0.793790 Vib (Bot) 9 0.426061D+00 -0.370528 -0.853173 Vib (Bot) 10 0.322159D+00 -0.491929 -1.132709 Vib (Bot) 11 0.264421D+00 -0.577705 -1.330214 Vib (V=0) 0.260057D+03 2.415069 5.560901 Vib (V=0) 1 0.549393D+01 0.739884 1.703645 Vib (V=0) 2 0.293847D+01 0.468122 1.077890 Vib (V=0) 3 0.183490D+01 0.263613 0.606991 Vib (V=0) 4 0.156538D+01 0.194621 0.448132 Vib (V=0) 5 0.146817D+01 0.166778 0.384020 Vib (V=0) 6 0.134440D+01 0.128530 0.295952 Vib (V=0) 7 0.131598D+01 0.119249 0.274581 Vib (V=0) 8 0.117411D+01 0.069708 0.160508 Vib (V=0) 9 0.115691D+01 0.063299 0.145751 Vib (V=0) 10 0.109480D+01 0.039335 0.090571 Vib (V=0) 11 0.106561D+01 0.027600 0.063550 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.109513D+09 8.039466 18.511555 Rotational 0.141607D+07 6.151084 14.163394 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003207 0.000010176 -0.000027034 2 6 -0.000043389 0.000041048 0.000043347 3 6 0.000025972 -0.000010445 -0.000013320 4 6 -0.000009285 -0.000002309 -0.000000058 5 1 -0.000005575 0.000008150 0.000003327 6 1 -0.000002214 -0.000000187 -0.000003918 7 1 0.000004444 -0.000006881 0.000000583 8 6 0.000005694 -0.000002489 0.000003531 9 6 -0.000001831 -0.000002261 0.000004125 10 6 0.000001308 0.000004947 -0.000000697 11 6 -0.000000159 -0.000001278 -0.000004104 12 6 -0.000003186 -0.000003846 0.000008039 13 1 0.000001929 0.000000356 -0.000001583 14 1 0.000000772 0.000000178 -0.000000002 15 1 0.000000468 -0.000000176 0.000000173 16 1 -0.000000511 -0.000000149 0.000001180 17 1 0.000000696 -0.000003115 -0.000000017 18 1 -0.000012540 -0.000000061 -0.000001682 19 1 -0.000000211 0.000010902 0.000003307 20 35 0.000032287 -0.000036623 -0.000017411 21 1 0.000002123 -0.000005939 0.000002212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043389 RMS 0.000013088 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051659 RMS 0.000006369 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00310 0.00267 0.00286 0.01605 0.01675 Eigenvalues --- 0.01734 0.02089 0.02295 0.02446 0.02631 Eigenvalues --- 0.02814 0.02872 0.03243 0.03662 0.03869 Eigenvalues --- 0.04553 0.04611 0.05470 0.07072 0.09809 Eigenvalues --- 0.10930 0.11019 0.11492 0.11942 0.12120 Eigenvalues --- 0.12259 0.12379 0.12825 0.13565 0.15681 Eigenvalues --- 0.16073 0.18761 0.19410 0.19600 0.20357 Eigenvalues --- 0.21312 0.21902 0.27407 0.28030 0.29244 Eigenvalues --- 0.31397 0.32964 0.33181 0.33450 0.34051 Eigenvalues --- 0.34269 0.34471 0.35230 0.35505 0.35558 Eigenvalues --- 0.35697 0.35827 0.40870 0.41206 0.45753 Eigenvalues --- 0.46073 0.50432 Eigenvectors required to have negative eigenvalues: D17 D15 D20 D18 D16 1 0.34035 0.34020 0.33859 0.33843 0.33081 D19 D23 D21 D22 D4 1 0.32905 0.32748 0.32732 0.31793 -0.03239 Angle between quadratic step and forces= 71.85 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00094912 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83222 0.00002 0.00000 0.00014 0.00014 2.83236 R2 2.63780 -0.00000 0.00000 -0.00003 -0.00003 2.63777 R3 2.64290 -0.00000 0.00000 -0.00002 -0.00002 2.64288 R4 2.91463 -0.00000 0.00000 0.00009 0.00009 2.91472 R5 3.85245 -0.00005 0.00000 -0.00068 -0.00068 3.85176 R6 2.05249 0.00000 0.00000 0.00002 0.00002 2.05251 R7 2.89326 -0.00000 0.00000 -0.00001 -0.00001 2.89325 R8 2.06317 -0.00001 0.00000 -0.00003 -0.00003 2.06314 R9 2.05848 0.00001 0.00000 0.00003 0.00003 2.05852 R10 2.06375 -0.00000 0.00000 -0.00001 -0.00001 2.06374 R11 2.06525 -0.00000 0.00000 -0.00000 -0.00000 2.06525 R12 2.06558 0.00001 0.00000 0.00001 0.00001 2.06559 R13 2.62929 -0.00000 0.00000 0.00002 0.00002 2.62930 R14 2.04937 0.00000 0.00000 0.00000 0.00000 2.04938 R15 2.62558 0.00000 0.00000 -0.00000 -0.00000 2.62558 R16 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 R17 2.63296 -0.00000 0.00000 0.00001 0.00001 2.63297 R18 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 R19 2.62213 0.00000 0.00000 0.00000 0.00000 2.62213 R20 2.04764 0.00000 0.00000 0.00000 0.00000 2.04765 R21 2.04772 0.00000 0.00000 0.00001 0.00001 2.04773 A1 2.08657 -0.00000 0.00000 0.00000 0.00000 2.08657 A2 2.12640 -0.00000 0.00000 -0.00003 -0.00004 2.12636 A3 2.07013 0.00000 0.00000 0.00003 0.00003 2.07016 A4 2.03641 -0.00001 0.00000 -0.00024 -0.00024 2.03617 A5 1.90217 0.00000 0.00000 0.00011 0.00011 1.90227 A6 1.90962 0.00001 0.00000 -0.00004 -0.00004 1.90959 A7 1.91855 -0.00000 0.00000 0.00007 0.00007 1.91862 A8 1.92349 -0.00000 0.00000 -0.00008 -0.00008 1.92341 A9 1.75215 0.00000 0.00000 0.00026 0.00026 1.75241 A10 1.95304 -0.00001 0.00000 -0.00003 -0.00003 1.95301 A11 1.90091 -0.00000 0.00000 -0.00004 -0.00004 1.90087 A12 1.92576 -0.00000 0.00000 -0.00007 -0.00007 1.92569 A13 1.91043 0.00001 0.00000 0.00012 0.00012 1.91055 A14 1.91112 0.00000 0.00000 -0.00001 -0.00001 1.91111 A15 1.86018 -0.00000 0.00000 0.00004 0.00004 1.86022 A16 1.93202 -0.00001 0.00000 -0.00004 -0.00004 1.93198 A17 1.93874 -0.00000 0.00000 -0.00005 -0.00005 1.93869 A18 1.94439 0.00001 0.00000 0.00009 0.00009 1.94448 A19 1.88150 0.00000 0.00000 -0.00003 -0.00003 1.88147 A20 1.87935 0.00000 0.00000 0.00003 0.00003 1.87938 A21 1.88537 -0.00000 0.00000 0.00000 0.00000 1.88537 A22 2.10931 -0.00000 0.00000 -0.00002 -0.00002 2.10929 A23 2.08497 0.00000 0.00000 0.00003 0.00003 2.08500 A24 2.08891 -0.00000 0.00000 -0.00001 -0.00001 2.08890 A25 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A26 2.09081 -0.00000 0.00000 -0.00001 -0.00001 2.09080 A27 2.09775 0.00000 0.00000 0.00001 0.00001 2.09776 A28 2.08797 -0.00000 0.00000 -0.00000 -0.00000 2.08797 A29 2.09825 0.00000 0.00000 0.00000 0.00000 2.09826 A30 2.09696 -0.00000 0.00000 -0.00000 -0.00000 2.09696 A31 2.09880 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A32 2.09452 0.00000 0.00000 0.00001 0.00001 2.09453 A33 2.08986 0.00000 0.00000 -0.00000 -0.00000 2.08986 A34 2.10551 -0.00000 0.00000 -0.00001 -0.00001 2.10550 A35 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A36 2.08715 -0.00000 0.00000 0.00001 0.00001 2.08716 D1 2.27546 -0.00000 0.00000 -0.00159 -0.00159 2.27387 D2 -1.82285 -0.00001 0.00000 -0.00159 -0.00159 -1.82444 D3 0.07736 0.00000 0.00000 -0.00125 -0.00125 0.07611 D4 -0.85135 -0.00000 0.00000 -0.00143 -0.00143 -0.85278 D5 1.33353 -0.00001 0.00000 -0.00143 -0.00143 1.33210 D6 -3.04944 0.00000 0.00000 -0.00110 -0.00110 -3.05054 D7 -3.11860 -0.00000 0.00000 0.00004 0.00004 -3.11856 D8 0.02366 -0.00000 0.00000 0.00003 0.00003 0.02369 D9 0.00868 -0.00000 0.00000 -0.00011 -0.00011 0.00857 D10 -3.13225 -0.00000 0.00000 -0.00012 -0.00012 -3.13237 D11 3.12320 0.00000 0.00000 -0.00005 -0.00005 3.12315 D12 -0.03625 0.00000 0.00000 -0.00008 -0.00008 -0.03632 D13 -0.00373 0.00000 0.00000 0.00010 0.00010 -0.00363 D14 3.12000 0.00000 0.00000 0.00007 0.00007 3.12008 D15 -2.05434 -0.00001 0.00000 0.00050 0.00050 -2.05384 D16 0.06015 -0.00000 0.00000 0.00060 0.00060 0.06075 D17 2.09627 -0.00000 0.00000 0.00058 0.00058 2.09686 D18 2.05225 -0.00000 0.00000 0.00048 0.00048 2.05274 D19 -2.11644 0.00000 0.00000 0.00058 0.00058 -2.11586 D20 -0.08032 0.00000 0.00000 0.00057 0.00057 -0.07975 D21 0.13682 -0.00000 0.00000 0.00018 0.00018 0.13700 D22 2.25130 0.00000 0.00000 0.00028 0.00028 2.25159 D23 -1.99576 -0.00000 0.00000 0.00027 0.00027 -1.99549 D24 3.11947 0.00001 0.00000 0.00132 0.00132 3.12079 D25 -1.07404 0.00000 0.00000 0.00121 0.00121 -1.07283 D26 1.02879 0.00001 0.00000 0.00124 0.00124 1.03004 D27 1.01050 0.00001 0.00000 0.00131 0.00131 1.01181 D28 3.10017 0.00000 0.00000 0.00121 0.00121 3.10137 D29 -1.08019 0.00001 0.00000 0.00124 0.00124 -1.07895 D30 -1.02279 0.00000 0.00000 0.00120 0.00120 -1.02159 D31 1.06688 -0.00000 0.00000 0.00110 0.00110 1.06798 D32 -3.11347 -0.00000 0.00000 0.00113 0.00113 -3.11234 D33 -0.00728 0.00000 0.00000 0.00003 0.00003 -0.00725 D34 3.13659 0.00000 0.00000 0.00006 0.00006 3.13664 D35 3.13365 0.00000 0.00000 0.00004 0.00004 3.13369 D36 -0.00567 0.00000 0.00000 0.00006 0.00006 -0.00560 D37 0.00079 0.00000 0.00000 0.00005 0.00005 0.00084 D38 -3.13848 0.00000 0.00000 0.00003 0.00003 -3.13845 D39 3.14010 0.00000 0.00000 0.00003 0.00003 3.14013 D40 0.00083 -0.00000 0.00000 0.00001 0.00001 0.00084 D41 0.00411 -0.00000 0.00000 -0.00006 -0.00006 0.00405 D42 -3.13497 -0.00000 0.00000 -0.00004 -0.00004 -3.13502 D43 -3.13980 -0.00000 0.00000 -0.00004 -0.00004 -3.13984 D44 0.00430 0.00000 0.00000 -0.00002 -0.00002 0.00428 D45 -0.00261 -0.00000 0.00000 -0.00002 -0.00002 -0.00263 D46 -3.12638 0.00000 0.00000 0.00001 0.00001 -3.12637 D47 3.13648 -0.00000 0.00000 -0.00003 -0.00003 3.13644 D48 0.01271 -0.00000 0.00000 -0.00001 -0.00001 0.01270 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002988 0.001800 NO RMS Displacement 0.000949 0.001200 YES Predicted change in Energy=-5.389113D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4988 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3958 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3986 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5424 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0383 -DE/DX = -0.0001 ! ! R6 R(2,21) 1.0861 -DE/DX = 0.0 ! ! R7 R(3,4) 1.531 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0918 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0893 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0921 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0929 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0931 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3914 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0845 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3894 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3933 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3876 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0836 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.5518 -DE/DX = 0.0 ! ! A2 A(2,1,12) 121.8315 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.6113 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.6638 -DE/DX = 0.0 ! ! A5 A(1,2,20) 108.9921 -DE/DX = 0.0 ! ! A6 A(1,2,21) 109.4113 -DE/DX = 0.0 ! ! A7 A(3,2,20) 109.9291 -DE/DX = 0.0 ! ! A8 A(3,2,21) 110.2034 -DE/DX = 0.0 ! ! A9 A(20,2,21) 100.4058 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.8991 -DE/DX = 0.0 ! ! A11 A(2,3,18) 108.9119 -DE/DX = 0.0 ! ! A12 A(2,3,19) 110.3341 -DE/DX = 0.0 ! ! A13 A(4,3,18) 109.4662 -DE/DX = 0.0 ! ! A14 A(4,3,19) 109.4986 -DE/DX = 0.0 ! ! A15 A(18,3,19) 106.5828 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.6942 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.0785 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.4107 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.8 -DE/DX = 0.0 ! ! A20 A(5,4,7) 107.6806 -DE/DX = 0.0 ! ! A21 A(6,4,7) 108.0238 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.8535 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.4616 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.6849 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.0131 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.7943 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.1925 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.6319 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.2212 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.1467 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.2519 -DE/DX = 0.0 ! ! A32 A(10,11,14) 120.0078 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.7401 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6364 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.7705 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.5853 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 130.2831 -DE/DX = 0.0 ! ! D2 D(8,1,2,20) -104.5327 -DE/DX = 0.0 ! ! D3 D(8,1,2,21) 4.3606 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) -48.8607 -DE/DX = 0.0 ! ! D5 D(12,1,2,20) 76.3235 -DE/DX = 0.0 ! ! D6 D(12,1,2,21) -174.7832 -DE/DX = 0.0 ! ! D7 D(2,1,8,9) -178.6803 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 1.3572 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.4911 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.4714 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 178.9435 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -2.0811 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.2081 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 178.7673 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -117.6764 -DE/DX = 0.0 ! ! D16 D(1,2,3,18) 3.4805 -DE/DX = 0.0 ! ! D17 D(1,2,3,19) 120.141 -DE/DX = 0.0 ! ! D18 D(20,2,3,4) 117.6132 -DE/DX = 0.0 ! ! D19 D(20,2,3,18) -121.2299 -DE/DX = 0.0 ! ! D20 D(20,2,3,19) -4.5694 -DE/DX = 0.0 ! ! D21 D(21,2,3,4) 7.8494 -DE/DX = 0.0 ! ! D22 D(21,2,3,18) 129.0063 -DE/DX = 0.0 ! ! D23 D(21,2,3,19) -114.3332 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) 178.8082 -DE/DX = 0.0 ! ! D25 D(2,3,4,6) -61.4685 -DE/DX = 0.0 ! ! D26 D(2,3,4,7) 59.0167 -DE/DX = 0.0 ! ! D27 D(18,3,4,5) 57.9723 -DE/DX = 0.0 ! ! D28 D(18,3,4,6) 177.6957 -DE/DX = 0.0 ! ! D29 D(18,3,4,7) -61.8191 -DE/DX = 0.0 ! ! D30 D(19,3,4,5) -58.5326 -DE/DX = 0.0 ! ! D31 D(19,3,4,6) 61.1907 -DE/DX = 0.0 ! ! D32 D(19,3,4,7) -178.3241 -DE/DX = 0.0 ! ! D33 D(1,8,9,10) -0.4152 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) 179.7164 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.5473 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.3211 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) 0.0483 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.8198 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.9161 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) 0.0481 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.2321 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.6232 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) -179.8997 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.245 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) -0.1508 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -179.128 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.7049 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 0.7277 -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 0.978748D+00 0.248773D+01 0.829817D+01 x 0.593620D+00 0.150883D+01 0.503292D+01 y -0.671483D+00 -0.170674D+01 -0.569307D+01 z -0.393285D+00 -0.999631D+00 -0.333441D+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 0.130385D+03 0.193211D+02 0.214976D+02 aniso 0.496220D+02 0.735323D+01 0.818157D+01 xx 0.112040D+03 0.166027D+02 0.184730D+02 yx 0.409413D+01 0.606687D+00 0.675030D+00 yy 0.117909D+03 0.174723D+02 0.194405D+02 zx -0.209960D+01 -0.311129D+00 -0.346178D+00 zy 0.886256D+01 0.131330D+01 0.146124D+01 zz 0.161206D+03 0.238883D+02 0.265793D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00803163 0.00098674 -0.01349151 6 1.72507761 1.93440603 -1.16896719 6 4.43937026 2.07022413 -0.11575986 6 5.00049113 4.63803201 1.09356745 1 6.91483744 4.67895713 1.86341666 1 4.84439508 6.16164348 -0.29188733 1 3.69346424 5.04450302 2.64052780 6 -2.39686316 0.71709529 0.79993794 6 -4.01329964 -1.02393091 1.92648187 6 -3.24743072 -3.51573024 2.23959569 6 -0.85650939 -4.25533945 1.42169818 6 0.75645705 -2.51316836 0.30871081 1 2.60110957 -3.11653858 -0.34426117 1 -0.25186885 -6.19835277 1.64963491 1 -4.50303409 -4.87798126 3.11103641 1 -5.86988026 -0.43074825 2.55383204 1 -3.01024867 2.65620310 0.54784350 1 4.68685414 0.57993680 1.28940123 1 5.80598340 1.70124493 -1.61027350 35 1.82196914 1.40461980 -4.98358240 1 0.83457840 3.78123097 -1.07420977 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.978748D+00 0.248773D+01 0.829817D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.978748D+00 0.248773D+01 0.829817D+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 0.130385D+03 0.193211D+02 0.214976D+02 aniso 0.496220D+02 0.735323D+01 0.818157D+01 xx 0.133748D+03 0.198195D+02 0.220521D+02 yx 0.144845D+02 0.214637D+01 0.238816D+01 yy 0.132163D+03 0.195846D+02 0.217908D+02 zx -0.194069D+02 -0.287580D+01 -0.319976D+01 zy -0.146254D+02 -0.216726D+01 -0.241140D+01 zz 0.125244D+03 0.185592D+02 0.206499D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\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 TS1\\0,1\C,-0.001350239 1,0.0058128166,0.005804782\C,-0.0057058843,0.0154200736,1.5045149655\C ,1.3704183767,0.0116642664,2.2010289338\C,1.5742267562,-1.2418224591,3 .0562146056\H,2.5620810188,-1.2350029314,3.521786261\H,0.8293140505,-1 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IT IS NOT EASY TO DESCRIBE THE SEA WITH THE MOUTH -- KOKYU Job cpu time: 0 days 1 hours 19 minutes 10.6 seconds. Elapsed time: 0 days 0 hours 4 minutes 58.9 seconds. File lengths (MBytes): RWF= 266 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 10 21:01:59 2025.