Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/510021/Gau-15797.inp" -scrdir="/scratch/webmo-13362/510021/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 15798. 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 26-Jul-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------- C7H13Cl 1-bromo-1-methylcyclohexane ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 Br 5 B8 6 A7 1 D6 0 C 5 B9 6 A8 1 D7 0 H 10 B10 5 A9 6 D8 0 H 10 B11 5 A10 6 D9 0 H 10 B12 5 A11 6 D10 0 H 4 B13 3 A12 2 D11 0 H 4 B14 3 A13 2 D12 0 H 3 B15 2 A14 1 D13 0 H 3 B16 2 A15 1 D14 0 H 2 B17 1 A16 6 D15 0 H 2 B18 1 A17 6 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 Variables: B1 1.53593 B2 1.53593 B3 1.5353 B4 1.53693 B5 1.5353 B6 1.09581 B7 1.10118 B8 1.87118 B9 1.52699 B10 1.09417 B11 1.09417 B12 1.09751 B13 1.10118 B14 1.09581 B15 1.0969 B16 1.09711 B17 1.10069 B18 1.09706 B19 1.0969 B20 1.09711 A1 111.23838 A2 111.50316 A3 113.95343 A4 111.50316 A5 110.97657 A6 109.04781 A7 107.8689 A8 111.80235 A9 111.10038 A10 111.10038 A11 109.44658 A12 109.04781 A13 110.97657 A14 109.60386 A15 110.39556 A16 109.32051 A17 110.1675 A18 109.60386 A19 110.39556 D1 54.8447 D2 -53.00822 D3 -54.8447 D4 177.16346 D5 -65.57974 D6 68.43732 D7 -175.30458 D8 -177.7553 D9 -56.92225 D10 62.66123 D11 65.57974 D12 -177.16346 D13 -66.24276 D14 176.43455 D15 65.97925 D16 -177.31016 D17 66.24276 D18 -176.43455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5359 estimate D2E/DX2 ! ! R2 R(1,6) 1.5353 estimate D2E/DX2 ! ! R3 R(1,20) 1.0969 estimate D2E/DX2 ! ! R4 R(1,21) 1.0971 estimate D2E/DX2 ! ! R5 R(2,3) 1.5359 estimate D2E/DX2 ! ! R6 R(2,18) 1.1007 estimate D2E/DX2 ! ! R7 R(2,19) 1.0971 estimate D2E/DX2 ! ! R8 R(3,4) 1.5353 estimate D2E/DX2 ! ! R9 R(3,16) 1.0969 estimate D2E/DX2 ! ! R10 R(3,17) 1.0971 estimate D2E/DX2 ! ! R11 R(4,5) 1.5369 estimate D2E/DX2 ! ! R12 R(4,14) 1.1012 estimate D2E/DX2 ! ! R13 R(4,15) 1.0958 estimate D2E/DX2 ! ! R14 R(5,6) 1.5369 estimate D2E/DX2 ! ! R15 R(5,9) 1.8712 estimate D2E/DX2 ! ! R16 R(5,10) 1.527 estimate D2E/DX2 ! ! R17 R(6,7) 1.0958 estimate D2E/DX2 ! ! R18 R(6,8) 1.1012 estimate D2E/DX2 ! ! R19 R(10,11) 1.0942 estimate D2E/DX2 ! ! R20 R(10,12) 1.0942 estimate D2E/DX2 ! ! R21 R(10,13) 1.0975 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.5032 estimate D2E/DX2 ! ! A2 A(2,1,20) 109.6039 estimate D2E/DX2 ! ! A3 A(2,1,21) 110.3956 estimate D2E/DX2 ! ! A4 A(6,1,20) 109.243 estimate D2E/DX2 ! ! A5 A(6,1,21) 109.2128 estimate D2E/DX2 ! ! A6 A(20,1,21) 106.7599 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.2384 estimate D2E/DX2 ! ! A8 A(1,2,18) 109.3205 estimate D2E/DX2 ! ! A9 A(1,2,19) 110.1675 estimate D2E/DX2 ! ! A10 A(3,2,18) 109.3205 estimate D2E/DX2 ! ! A11 A(3,2,19) 110.1675 estimate D2E/DX2 ! ! A12 A(18,2,19) 106.5049 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.5032 estimate D2E/DX2 ! ! A14 A(2,3,16) 109.6039 estimate D2E/DX2 ! ! A15 A(2,3,17) 110.3956 estimate D2E/DX2 ! ! A16 A(4,3,16) 109.243 estimate D2E/DX2 ! ! A17 A(4,3,17) 109.2128 estimate D2E/DX2 ! ! A18 A(16,3,17) 106.7599 estimate D2E/DX2 ! ! A19 A(3,4,5) 113.9534 estimate D2E/DX2 ! ! A20 A(3,4,14) 109.0478 estimate D2E/DX2 ! ! A21 A(3,4,15) 110.9766 estimate D2E/DX2 ! ! A22 A(5,4,14) 106.3112 estimate D2E/DX2 ! ! A23 A(5,4,15) 109.4959 estimate D2E/DX2 ! ! A24 A(14,4,15) 106.7013 estimate D2E/DX2 ! ! A25 A(4,5,6) 111.1297 estimate D2E/DX2 ! ! A26 A(4,5,9) 107.8689 estimate D2E/DX2 ! ! A27 A(4,5,10) 111.8024 estimate D2E/DX2 ! ! A28 A(6,5,9) 107.8689 estimate D2E/DX2 ! ! A29 A(6,5,10) 111.8024 estimate D2E/DX2 ! ! A30 A(9,5,10) 106.0808 estimate D2E/DX2 ! ! A31 A(1,6,5) 113.9534 estimate D2E/DX2 ! ! A32 A(1,6,7) 110.9766 estimate D2E/DX2 ! ! A33 A(1,6,8) 109.0478 estimate D2E/DX2 ! ! A34 A(5,6,7) 109.4959 estimate D2E/DX2 ! ! A35 A(5,6,8) 106.3112 estimate D2E/DX2 ! ! A36 A(7,6,8) 106.7013 estimate D2E/DX2 ! ! A37 A(5,10,11) 111.1004 estimate D2E/DX2 ! ! A38 A(5,10,12) 111.1004 estimate D2E/DX2 ! ! A39 A(5,10,13) 109.4466 estimate D2E/DX2 ! ! A40 A(11,10,12) 108.452 estimate D2E/DX2 ! ! A41 A(11,10,13) 108.3282 estimate D2E/DX2 ! ! A42 A(12,10,13) 108.3282 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -54.8447 estimate D2E/DX2 ! ! D2 D(6,1,2,18) 65.9792 estimate D2E/DX2 ! ! D3 D(6,1,2,19) -177.3102 estimate D2E/DX2 ! ! D4 D(20,1,2,3) 66.2428 estimate D2E/DX2 ! ! D5 D(20,1,2,18) -172.9333 estimate D2E/DX2 ! ! D6 D(20,1,2,19) -56.2227 estimate D2E/DX2 ! ! D7 D(21,1,2,3) -176.4346 estimate D2E/DX2 ! ! D8 D(21,1,2,18) -55.6106 estimate D2E/DX2 ! ! D9 D(21,1,2,19) 61.1 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 53.0082 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 177.1635 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -65.5797 estimate D2E/DX2 ! ! D13 D(20,1,6,5) -68.2894 estimate D2E/DX2 ! ! D14 D(20,1,6,7) 55.8659 estimate D2E/DX2 ! ! D15 D(20,1,6,8) 173.1227 estimate D2E/DX2 ! ! D16 D(21,1,6,5) 175.2815 estimate D2E/DX2 ! ! D17 D(21,1,6,7) -60.5632 estimate D2E/DX2 ! ! D18 D(21,1,6,8) 56.6936 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 54.8447 estimate D2E/DX2 ! ! D20 D(1,2,3,16) -66.2428 estimate D2E/DX2 ! ! D21 D(1,2,3,17) 176.4346 estimate D2E/DX2 ! ! D22 D(18,2,3,4) -65.9792 estimate D2E/DX2 ! ! D23 D(18,2,3,16) 172.9333 estimate D2E/DX2 ! ! D24 D(18,2,3,17) 55.6106 estimate D2E/DX2 ! ! D25 D(19,2,3,4) 177.3102 estimate D2E/DX2 ! ! D26 D(19,2,3,16) 56.2227 estimate D2E/DX2 ! ! D27 D(19,2,3,17) -61.1 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -53.0082 estimate D2E/DX2 ! ! D29 D(2,3,4,14) 65.5797 estimate D2E/DX2 ! ! D30 D(2,3,4,15) -177.1635 estimate D2E/DX2 ! ! D31 D(16,3,4,5) 68.2894 estimate D2E/DX2 ! ! D32 D(16,3,4,14) -173.1227 estimate D2E/DX2 ! ! D33 D(16,3,4,15) -55.8659 estimate D2E/DX2 ! ! D34 D(17,3,4,5) -175.2815 estimate D2E/DX2 ! ! D35 D(17,3,4,14) -56.6936 estimate D2E/DX2 ! ! D36 D(17,3,4,15) 60.5632 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 49.6114 estimate D2E/DX2 ! ! D38 D(3,4,5,9) -68.4373 estimate D2E/DX2 ! ! D39 D(3,4,5,10) 175.3046 estimate D2E/DX2 ! ! D40 D(14,4,5,6) -70.5272 estimate D2E/DX2 ! ! D41 D(14,4,5,9) 171.4241 estimate D2E/DX2 ! ! D42 D(14,4,5,10) 55.166 estimate D2E/DX2 ! ! D43 D(15,4,5,6) 174.5593 estimate D2E/DX2 ! ! D44 D(15,4,5,9) 56.5106 estimate D2E/DX2 ! ! D45 D(15,4,5,10) -59.7475 estimate D2E/DX2 ! ! D46 D(4,5,6,1) -49.6114 estimate D2E/DX2 ! ! D47 D(4,5,6,7) -174.5593 estimate D2E/DX2 ! ! D48 D(4,5,6,8) 70.5272 estimate D2E/DX2 ! ! D49 D(9,5,6,1) 68.4373 estimate D2E/DX2 ! ! D50 D(9,5,6,7) -56.5106 estimate D2E/DX2 ! ! D51 D(9,5,6,8) -171.4241 estimate D2E/DX2 ! ! D52 D(10,5,6,1) -175.3046 estimate D2E/DX2 ! ! D53 D(10,5,6,7) 59.7475 estimate D2E/DX2 ! ! D54 D(10,5,6,8) -55.166 estimate D2E/DX2 ! ! D55 D(4,5,10,11) 56.9223 estimate D2E/DX2 ! ! D56 D(4,5,10,12) 177.7553 estimate D2E/DX2 ! ! D57 D(4,5,10,13) -62.6612 estimate D2E/DX2 ! ! D58 D(6,5,10,11) -177.7553 estimate D2E/DX2 ! ! D59 D(6,5,10,12) -56.9223 estimate D2E/DX2 ! ! D60 D(6,5,10,13) 62.6612 estimate D2E/DX2 ! ! D61 D(9,5,10,11) -60.4165 estimate D2E/DX2 ! ! D62 D(9,5,10,12) 60.4165 estimate D2E/DX2 ! ! D63 D(9,5,10,13) 180.0 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= 126 maximum allowed number of steps= 126. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.535929 3 6 0 1.431610 0.000000 2.092317 4 6 0 2.254102 1.167885 1.529554 5 6 0 2.252362 1.249860 -0.005188 6 6 0 0.822488 1.167885 -0.562768 7 1 0 0.858352 1.130871 -1.657366 8 1 0 0.330949 2.115944 -0.294121 9 35 0 3.208947 -0.219102 -0.659705 10 6 0 2.986762 2.490769 -0.507681 11 1 0 4.015507 2.517190 -0.135923 12 1 0 3.012915 2.517190 -1.601224 13 1 0 2.468408 3.390792 -0.153012 14 1 0 1.825641 2.115944 1.890391 15 1 0 3.287347 1.130871 1.892642 16 1 0 1.925440 -0.945755 1.837623 17 1 0 1.416194 0.063951 3.187457 18 1 0 -0.532232 0.891979 1.900094 19 1 0 -0.552786 -0.868855 1.914157 20 1 0 0.416285 -0.945755 -0.368026 21 1 0 -1.026344 0.063951 -0.382344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535929 0.000000 3 C 2.535212 1.535929 0.000000 4 C 2.963860 2.538695 1.535301 0.000000 5 C 2.575910 3.001721 2.575910 1.536931 0.000000 6 C 1.535301 2.538695 2.963860 2.535218 1.536931 7 H 2.182315 3.494677 3.958234 3.479360 2.164974 8 H 2.161771 2.817061 3.373983 2.814804 2.127301 9 Br 3.283376 3.894375 3.283376 2.761941 1.871176 10 C 3.922043 4.393292 3.922043 2.537152 1.526989 11 H 4.741204 5.025498 4.240026 2.774344 2.175292 12 H 4.240026 5.025498 4.741204 3.492591 2.175292 13 H 4.196894 4.521397 4.196894 2.796117 2.156876 14 H 3.373983 2.817061 2.161771 1.101181 2.127301 15 H 3.958234 3.494677 2.182315 1.095810 2.164974 16 H 2.824647 2.166285 1.096900 2.161110 2.885058 17 H 3.488492 2.176520 1.097114 2.160880 3.506928 18 H 2.165468 1.100688 2.165468 2.824372 3.392955 19 H 2.173586 1.097059 2.173586 3.489247 4.005208 20 H 1.096900 2.166285 2.824647 3.383172 2.885058 21 H 1.097114 2.176520 3.488492 3.954156 3.506928 6 7 8 9 10 6 C 0.000000 7 H 1.095810 0.000000 8 H 1.101181 1.762657 0.000000 9 Br 2.761941 2.888434 3.724106 0.000000 10 C 2.537152 2.775108 2.690621 2.723211 0.000000 11 H 3.492591 3.768859 3.709716 2.900376 1.094175 12 H 2.774344 2.562650 3.010391 2.900376 1.094175 13 H 2.796117 3.156359 2.492765 3.719741 1.097508 14 H 2.814804 3.806914 2.646922 3.724106 2.690621 15 H 3.479360 4.301462 3.806914 2.888434 2.775108 16 H 3.383172 4.203094 4.057183 2.900356 4.293781 17 H 3.954156 4.992175 4.184474 4.253792 4.691501 18 H 2.824372 3.827050 2.656643 4.667279 4.553771 19 H 3.489247 4.329664 3.816610 4.604083 5.448006 20 H 2.161110 2.483988 3.063780 2.900356 4.293781 21 H 2.160880 2.513181 2.461850 4.253792 4.691501 11 12 13 14 15 11 H 0.000000 12 H 1.775472 0.000000 13 H 1.776791 1.776791 0.000000 14 H 3.010391 3.709716 2.492765 0.000000 15 H 2.562650 3.768859 3.156359 1.762657 0.000000 16 H 4.500584 5.000026 4.802403 3.063780 2.483988 17 H 4.880540 5.612430 4.830503 2.461850 2.513181 18 H 5.241050 5.241050 4.411706 2.656643 3.827050 19 H 6.044620 6.044620 5.616528 3.816610 4.329664 20 H 5.000026 4.500584 4.802403 4.057183 4.203094 21 H 5.612430 4.880539 4.830503 4.184474 4.992175 16 17 18 19 20 16 H 0.000000 17 H 1.760934 0.000000 18 H 3.069417 2.477761 0.000000 19 H 2.480599 2.523549 1.761011 0.000000 20 H 2.672534 3.828940 3.069417 2.480599 0.000000 21 H 3.828940 4.325444 2.477761 2.523549 1.760934 21 21 H 0.000000 Stoichiometry C7H13Br Framework group CS[SG(C3H3Br),X(C4H10)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965376 1.436799 1.267606 2 6 0 -1.625139 1.999795 -0.000000 3 6 0 -0.965376 1.436799 -1.267606 4 6 0 -0.965376 -0.098502 -1.267609 5 6 0 -0.360427 -0.722489 0.000000 6 6 0 -0.965376 -0.098502 1.267609 7 1 0 -0.448647 -0.490785 2.150731 8 1 0 -2.004764 -0.457880 1.323461 9 35 0 1.474795 -0.357442 -0.000000 10 6 0 -0.489021 -2.244054 0.000000 11 1 0 -0.020018 -2.679002 -0.887736 12 1 0 -0.020018 -2.679002 0.887736 13 1 0 -1.551013 -2.520994 0.000000 14 1 0 -2.004764 -0.457880 -1.323461 15 1 0 -0.448647 -0.490785 -2.150731 16 1 0 0.067960 1.798311 -1.336267 17 1 0 -1.486987 1.797836 -2.162722 18 1 0 -2.694701 1.739889 0.000000 19 1 0 -1.570656 3.095500 -0.000000 20 1 0 0.067960 1.798311 1.336267 21 1 0 -1.486987 1.797836 2.162722 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0522267 1.1022258 1.0197904 Standard basis: 6-31G(d) (6D, 7F) There are 101 symmetry adapted cartesian basis functions of A' symmetry. There are 60 symmetry adapted cartesian basis functions of A" symmetry. There are 101 symmetry adapted basis functions of A' symmetry. There are 60 symmetry adapted basis functions of A" symmetry. 161 basis functions, 331 primitive gaussians, 161 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 661.6572824171 Hartrees. NAtoms= 21 NActive= 21 NUniq= 14 SFac= 2.25D+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= 161 RedAO= T EigKep= 7.30D-04 NBF= 101 60 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 101 60 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Initial guess 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') 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') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 100 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2846.30051617 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0065 ********************************************************************** 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.88837 -61.85011 -56.37023 -56.36643 -56.36633 Alpha occ. eigenvalues -- -10.23934 -10.18764 -10.18763 -10.18312 -10.18019 Alpha occ. eigenvalues -- -10.17957 -10.17952 -8.56103 -6.51394 -6.50216 Alpha occ. eigenvalues -- -6.50206 -2.62992 -2.62643 -2.62635 -2.61694 Alpha occ. eigenvalues -- -2.61694 -0.86445 -0.78901 -0.74584 -0.72481 Alpha occ. eigenvalues -- -0.68381 -0.61727 -0.58457 -0.53142 -0.47751 Alpha occ. eigenvalues -- -0.45193 -0.44663 -0.44462 -0.42150 -0.40089 Alpha occ. eigenvalues -- -0.38183 -0.37711 -0.36007 -0.34752 -0.33988 Alpha occ. eigenvalues -- -0.31925 -0.30923 -0.30737 -0.26228 -0.25985 Alpha virt. eigenvalues -- 0.03979 0.07982 0.11152 0.12516 0.13389 Alpha virt. eigenvalues -- 0.15198 0.15686 0.16068 0.16794 0.17455 Alpha virt. eigenvalues -- 0.17844 0.17957 0.19122 0.19468 0.20174 Alpha virt. eigenvalues -- 0.23433 0.23950 0.24984 0.26470 0.27208 Alpha virt. eigenvalues -- 0.28301 0.32902 0.43758 0.44334 0.45995 Alpha virt. eigenvalues -- 0.46420 0.47945 0.51709 0.52389 0.53193 Alpha virt. eigenvalues -- 0.53405 0.55363 0.56500 0.57269 0.62190 Alpha virt. eigenvalues -- 0.64078 0.65150 0.67258 0.70729 0.70937 Alpha virt. eigenvalues -- 0.72274 0.74575 0.76224 0.78575 0.82933 Alpha virt. eigenvalues -- 0.82973 0.84881 0.87632 0.88732 0.89492 Alpha virt. eigenvalues -- 0.90512 0.90659 0.91655 0.92888 0.93887 Alpha virt. eigenvalues -- 0.94550 0.94845 0.97086 0.97533 0.97903 Alpha virt. eigenvalues -- 0.98462 1.05058 1.12903 1.18011 1.23555 Alpha virt. eigenvalues -- 1.37703 1.38456 1.41552 1.42379 1.48864 Alpha virt. eigenvalues -- 1.52524 1.61411 1.63753 1.69858 1.70815 Alpha virt. eigenvalues -- 1.74963 1.78636 1.84713 1.89231 1.90376 Alpha virt. eigenvalues -- 1.91225 1.92992 1.96009 1.96574 1.98800 Alpha virt. eigenvalues -- 1.99866 2.03013 2.06683 2.10409 2.14674 Alpha virt. eigenvalues -- 2.19551 2.22694 2.23016 2.31420 2.34443 Alpha virt. eigenvalues -- 2.37391 2.38046 2.39198 2.42996 2.44525 Alpha virt. eigenvalues -- 2.50255 2.61724 2.63801 2.70301 2.72071 Alpha virt. eigenvalues -- 2.79258 2.79664 4.11608 4.22842 4.25873 Alpha virt. eigenvalues -- 4.34599 4.54991 4.55542 4.62787 8.70242 Alpha virt. eigenvalues -- 74.30160 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.012740 0.381450 -0.044695 -0.014769 -0.032521 0.374402 2 C 0.381450 4.993819 0.381450 -0.041904 -0.014576 -0.041904 3 C -0.044695 0.381450 5.012740 0.374402 -0.032521 -0.014769 4 C -0.014769 -0.041904 0.374402 5.100268 0.374878 -0.053458 5 C -0.032521 -0.014576 -0.032521 0.374878 4.884597 0.374878 6 C 0.374402 -0.041904 -0.014769 -0.053458 0.374878 5.100268 7 H -0.030470 0.004578 0.000010 0.005736 -0.034877 0.366161 8 H -0.039408 -0.004135 -0.000347 -0.004019 -0.038817 0.354118 9 Br -0.011119 -0.001825 -0.011119 -0.076307 0.266513 -0.076307 10 C 0.004580 0.000105 0.004580 -0.055161 0.375676 -0.055161 11 H -0.000155 0.000003 0.000027 -0.004516 -0.028648 0.005286 12 H 0.000027 0.000003 -0.000155 0.005286 -0.028648 -0.004516 13 H -0.000085 0.000019 -0.000085 -0.003995 -0.029554 -0.003995 14 H -0.000347 -0.004135 -0.039408 0.354118 -0.038817 -0.004019 15 H 0.000010 0.004578 -0.030470 0.366161 -0.034877 0.005736 16 H -0.003795 -0.037634 0.374372 -0.039171 -0.007731 -0.000513 17 H 0.004882 -0.033066 0.368128 -0.032239 0.004527 0.000089 18 H -0.042471 0.372067 -0.042471 -0.003591 -0.001328 -0.003591 19 H -0.032313 0.369806 -0.032313 0.004675 0.000306 0.004675 20 H 0.374372 -0.037634 -0.003795 -0.000513 -0.007731 -0.039171 21 H 0.368128 -0.033066 0.004882 0.000089 0.004527 -0.032239 7 8 9 10 11 12 1 C -0.030470 -0.039408 -0.011119 0.004580 -0.000155 0.000027 2 C 0.004578 -0.004135 -0.001825 0.000105 0.000003 0.000003 3 C 0.000010 -0.000347 -0.011119 0.004580 0.000027 -0.000155 4 C 0.005736 -0.004019 -0.076307 -0.055161 -0.004516 0.005286 5 C -0.034877 -0.038817 0.266513 0.375676 -0.028648 -0.028648 6 C 0.366161 0.354118 -0.076307 -0.055161 0.005286 -0.004516 7 H 0.584047 -0.033865 -0.002863 -0.004388 -0.000084 0.004609 8 H -0.033865 0.620064 0.007357 -0.005136 -0.000063 -0.000116 9 Br -0.002863 0.007357 35.103865 -0.079449 -0.001511 -0.001511 10 C -0.004388 -0.005136 -0.079449 5.175596 0.368315 0.368315 11 H -0.000084 -0.000063 -0.001511 0.368315 0.553641 -0.027992 12 H 0.004609 -0.000116 -0.001511 0.368315 -0.027992 0.553641 13 H -0.000140 0.004257 0.007586 0.349466 -0.028573 -0.028573 14 H -0.000149 0.002981 0.007357 -0.005136 -0.000116 -0.000063 15 H -0.000159 -0.000149 -0.002863 -0.004388 0.004609 -0.000084 16 H -0.000029 0.000073 0.013281 0.000081 -0.000000 0.000003 17 H 0.000011 -0.000029 0.000149 -0.000119 -0.000002 0.000002 18 H -0.000036 0.004825 0.000098 -0.000090 0.000001 0.000001 19 H -0.000153 -0.000036 -0.000050 0.000006 -0.000000 -0.000000 20 H -0.003752 0.005780 0.013281 0.000081 0.000003 -0.000000 21 H -0.002315 -0.004595 0.000149 -0.000119 0.000002 -0.000002 13 14 15 16 17 18 1 C -0.000085 -0.000347 0.000010 -0.003795 0.004882 -0.042471 2 C 0.000019 -0.004135 0.004578 -0.037634 -0.033066 0.372067 3 C -0.000085 -0.039408 -0.030470 0.374372 0.368128 -0.042471 4 C -0.003995 0.354118 0.366161 -0.039171 -0.032239 -0.003591 5 C -0.029554 -0.038817 -0.034877 -0.007731 0.004527 -0.001328 6 C -0.003995 -0.004019 0.005736 -0.000513 0.000089 -0.003591 7 H -0.000140 -0.000149 -0.000159 -0.000029 0.000011 -0.000036 8 H 0.004257 0.002981 -0.000149 0.000073 -0.000029 0.004825 9 Br 0.007586 0.007357 -0.002863 0.013281 0.000149 0.000098 10 C 0.349466 -0.005136 -0.004388 0.000081 -0.000119 -0.000090 11 H -0.028573 -0.000116 0.004609 -0.000000 -0.000002 0.000001 12 H -0.028573 -0.000063 -0.000084 0.000003 0.000002 0.000001 13 H 0.588265 0.004257 -0.000140 -0.000007 -0.000006 0.000007 14 H 0.004257 0.620064 -0.033865 0.005780 -0.004595 0.004825 15 H -0.000140 -0.033865 0.584047 -0.003752 -0.002315 -0.000036 16 H -0.000007 0.005780 -0.003752 0.575332 -0.034745 0.005557 17 H -0.000006 -0.004595 -0.002315 -0.034745 0.602891 -0.004602 18 H 0.000007 0.004825 -0.000036 0.005557 -0.004602 0.620936 19 H 0.000000 -0.000036 -0.000153 -0.004090 -0.002214 -0.036873 20 H -0.000007 0.000073 -0.000029 0.003248 -0.000027 0.005557 21 H -0.000006 -0.000029 0.000011 -0.000027 -0.000154 -0.004602 19 20 21 1 C -0.032313 0.374372 0.368128 2 C 0.369806 -0.037634 -0.033066 3 C -0.032313 -0.003795 0.004882 4 C 0.004675 -0.000513 0.000089 5 C 0.000306 -0.007731 0.004527 6 C 0.004675 -0.039171 -0.032239 7 H -0.000153 -0.003752 -0.002315 8 H -0.000036 0.005780 -0.004595 9 Br -0.000050 0.013281 0.000149 10 C 0.000006 0.000081 -0.000119 11 H -0.000000 0.000003 0.000002 12 H -0.000000 -0.000000 -0.000002 13 H 0.000000 -0.000007 -0.000006 14 H -0.000036 0.000073 -0.000029 15 H -0.000153 -0.000029 0.000011 16 H -0.004090 0.003248 -0.000027 17 H -0.002214 -0.000027 -0.000154 18 H -0.036873 0.005557 -0.004602 19 H 0.600459 -0.004090 -0.002214 20 H -0.004090 0.575332 -0.034745 21 H -0.002214 -0.034745 0.602891 Mulliken charges: 1 1 C -0.268443 2 C -0.258001 3 C -0.268443 4 C -0.255971 5 C 0.044745 6 C -0.255971 7 H 0.148127 8 H 0.131258 9 Br -0.154713 10 C -0.437655 11 H 0.159772 12 H 0.159772 13 H 0.141306 14 H 0.131258 15 H 0.148127 16 H 0.153767 17 H 0.133434 18 H 0.125819 19 H 0.134612 20 H 0.153767 21 H 0.133434 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018758 2 C 0.002429 3 C 0.018758 4 C 0.023415 5 C 0.044745 6 C 0.023415 9 Br -0.154713 10 C 0.023194 Electronic spatial extent (au): = 1359.2144 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8010 Y= -0.1249 Z= -0.0000 Tot= 1.8054 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.1864 YY= -62.2940 ZZ= -62.6858 XY= 0.8888 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1310 YY= 0.7614 ZZ= 0.3696 XY= 0.8888 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.0113 YYY= -11.3465 ZZZ= -0.0000 XYY= 15.0681 XXY= -2.8134 XXZ= -0.0000 XZZ= 14.6766 YZZ= -4.3318 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -606.7878 YYYY= -710.2740 ZZZZ= -381.8596 XXXY= 122.0999 XXXZ= 0.0000 YYYX= 115.1879 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -226.1774 XXZZ= -169.9693 YYZZ= -181.4260 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 35.8224 N-N= 6.616572824171D+02 E-N=-8.091848348852D+03 KE= 2.827929252934D+03 Symmetry A' KE= 2.367898561819D+03 Symmetry A" KE= 4.600306911158D+02 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000326613 0.000249009 -0.000221125 2 6 0.000136028 -0.000048219 -0.000093073 3 6 0.000087791 0.000249009 0.000384533 4 6 -0.003347096 0.006039180 0.003264244 5 6 -0.017134325 0.025753663 0.011723689 6 6 -0.004255023 0.006039180 0.001937297 7 1 0.000007747 -0.000277431 -0.000043976 8 1 -0.001509457 -0.000145298 -0.000294118 9 35 0.028746772 -0.044951954 -0.019669187 10 6 -0.003558261 0.006480813 0.002434642 11 1 0.000112339 -0.000145534 -0.000163758 12 1 0.000193330 -0.000145534 -0.000045388 13 1 0.000476910 0.001393704 -0.000326313 14 1 -0.000272657 -0.000145298 0.001513480 15 1 0.000043796 -0.000277431 0.000008709 16 1 0.000172093 -0.000007822 -0.000109232 17 1 0.000084559 -0.000007295 -0.000049525 18 1 0.000109715 -0.000000085 -0.000075069 19 1 -0.000008594 -0.000037540 0.000005880 20 1 0.000164153 -0.000007822 -0.000120835 21 1 0.000076792 -0.000007295 -0.000060876 ------------------------------------------------------------------- Cartesian Forces: Max 0.044951954 RMS 0.008464095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056865295 RMS 0.005176710 Search for a local minimum. Step number 1 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00409 0.00453 0.00460 0.00552 0.01798 Eigenvalues --- 0.01950 0.03478 0.03703 0.03898 0.04065 Eigenvalues --- 0.04753 0.04789 0.04996 0.05408 0.05536 Eigenvalues --- 0.05717 0.05730 0.06278 0.07049 0.07864 Eigenvalues --- 0.08076 0.08111 0.08112 0.08425 0.08461 Eigenvalues --- 0.08661 0.08872 0.12063 0.12233 0.14674 Eigenvalues --- 0.16000 0.16000 0.16000 0.16499 0.18306 Eigenvalues --- 0.19735 0.21016 0.27335 0.27570 0.27724 Eigenvalues --- 0.28835 0.28839 0.28939 0.29703 0.33552 Eigenvalues --- 0.33552 0.33606 0.33959 0.34003 0.34003 Eigenvalues --- 0.34009 0.34027 0.34027 0.34150 0.34150 Eigenvalues --- 0.34335 0.34335 RFO step: Lambda=-1.66339141D-02 EMin= 4.08930207D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02532974 RMS(Int)= 0.00586613 Iteration 2 RMS(Cart)= 0.00579731 RMS(Int)= 0.00018161 Iteration 3 RMS(Cart)= 0.00000315 RMS(Int)= 0.00018159 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018159 ClnCor: largest displacement from symmetrization is 2.46D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90248 0.00034 0.00000 0.00051 0.00038 2.90287 R2 2.90130 -0.00034 0.00000 -0.00111 -0.00111 2.90019 R3 2.07284 0.00011 0.00000 0.00031 0.00031 2.07315 R4 2.07324 -0.00005 0.00000 -0.00014 -0.00014 2.07310 R5 2.90248 0.00034 0.00000 0.00051 0.00038 2.90287 R6 2.08000 -0.00008 0.00000 -0.00022 -0.00022 2.07978 R7 2.07314 0.00004 0.00000 0.00010 0.00010 2.07324 R8 2.90130 -0.00034 0.00000 -0.00111 -0.00111 2.90019 R9 2.07284 0.00011 0.00000 0.00031 0.00031 2.07315 R10 2.07324 -0.00005 0.00000 -0.00014 -0.00014 2.07310 R11 2.90438 0.00419 0.00000 0.01436 0.01449 2.91886 R12 2.08093 0.00048 0.00000 0.00135 0.00135 2.08228 R13 2.07078 0.00005 0.00000 0.00015 0.00015 2.07093 R14 2.90438 0.00419 0.00000 0.01436 0.01449 2.91886 R15 3.53601 0.05687 0.00000 0.26575 0.26575 3.80176 R16 2.88559 0.00420 0.00000 0.01340 0.01340 2.89899 R17 2.07078 0.00005 0.00000 0.00015 0.00015 2.07093 R18 2.08093 0.00048 0.00000 0.00135 0.00135 2.08228 R19 2.06769 0.00005 0.00000 0.00013 0.00013 2.06782 R20 2.06769 0.00005 0.00000 0.00013 0.00013 2.06782 R21 2.07399 0.00081 0.00000 0.00228 0.00228 2.07627 A1 1.94610 0.00017 0.00000 -0.00127 -0.00144 1.94466 A2 1.91295 0.00011 0.00000 0.00249 0.00261 1.91556 A3 1.92677 -0.00008 0.00000 -0.00063 -0.00066 1.92611 A4 1.90665 -0.00020 0.00000 -0.00142 -0.00142 1.90523 A5 1.90612 -0.00004 0.00000 0.00060 0.00070 1.90682 A6 1.86331 0.00004 0.00000 0.00029 0.00026 1.86357 A7 1.94148 0.00114 0.00000 0.00410 0.00409 1.94556 A8 1.90800 -0.00038 0.00000 -0.00318 -0.00322 1.90478 A9 1.92279 -0.00032 0.00000 0.00098 0.00102 1.92380 A10 1.90800 -0.00038 0.00000 -0.00318 -0.00322 1.90478 A11 1.92279 -0.00032 0.00000 0.00098 0.00102 1.92380 A12 1.85886 0.00021 0.00000 0.00003 0.00003 1.85889 A13 1.94610 0.00017 0.00000 -0.00127 -0.00144 1.94466 A14 1.91295 0.00011 0.00000 0.00249 0.00261 1.91556 A15 1.92677 -0.00008 0.00000 -0.00063 -0.00066 1.92611 A16 1.90665 -0.00020 0.00000 -0.00142 -0.00142 1.90523 A17 1.90612 -0.00004 0.00000 0.00060 0.00070 1.90682 A18 1.86331 0.00004 0.00000 0.00029 0.00026 1.86357 A19 1.98886 -0.00093 0.00000 -0.00424 -0.00416 1.98470 A20 1.90324 -0.00058 0.00000 -0.00353 -0.00358 1.89966 A21 1.93691 0.00023 0.00000 -0.00308 -0.00312 1.93379 A22 1.85548 0.00156 0.00000 0.01537 0.01543 1.87091 A23 1.91106 -0.00001 0.00000 -0.00336 -0.00349 1.90757 A24 1.86229 -0.00018 0.00000 -0.00013 -0.00012 1.86217 A25 1.93958 -0.00100 0.00000 -0.01911 -0.01980 1.91978 A26 1.88267 0.00116 0.00000 0.02127 0.02151 1.90418 A27 1.95132 -0.00138 0.00000 -0.02238 -0.02341 1.92791 A28 1.88267 0.00116 0.00000 0.02127 0.02151 1.90418 A29 1.95132 -0.00138 0.00000 -0.02238 -0.02341 1.92791 A30 1.85146 0.00179 0.00000 0.02726 0.02769 1.87915 A31 1.98886 -0.00093 0.00000 -0.00424 -0.00416 1.98470 A32 1.93691 0.00023 0.00000 -0.00308 -0.00312 1.93379 A33 1.90324 -0.00058 0.00000 -0.00353 -0.00358 1.89966 A34 1.91106 -0.00001 0.00000 -0.00336 -0.00349 1.90757 A35 1.85548 0.00156 0.00000 0.01537 0.01543 1.87091 A36 1.86229 -0.00018 0.00000 -0.00013 -0.00012 1.86217 A37 1.93907 -0.00039 0.00000 -0.00305 -0.00306 1.93600 A38 1.93907 -0.00039 0.00000 -0.00305 -0.00306 1.93600 A39 1.91020 0.00201 0.00000 0.01301 0.01301 1.92321 A40 1.89284 -0.00005 0.00000 -0.00333 -0.00335 1.88949 A41 1.89068 -0.00060 0.00000 -0.00184 -0.00185 1.88884 A42 1.89068 -0.00060 0.00000 -0.00184 -0.00185 1.88884 D1 -0.95722 0.00008 0.00000 0.00661 0.00670 -0.95052 D2 1.15156 0.00009 0.00000 0.00315 0.00316 1.15471 D3 -3.09465 -0.00006 0.00000 0.00188 0.00189 -3.09276 D4 1.15615 0.00002 0.00000 0.00566 0.00574 1.16189 D5 -3.01826 0.00002 0.00000 0.00220 0.00219 -3.01606 D6 -0.98127 -0.00013 0.00000 0.00093 0.00092 -0.98035 D7 -3.07936 0.00008 0.00000 0.00714 0.00725 -3.07212 D8 -0.97059 0.00008 0.00000 0.00368 0.00370 -0.96689 D9 1.06640 -0.00007 0.00000 0.00241 0.00243 1.06883 D10 0.92517 0.00062 0.00000 0.01641 0.01656 0.94173 D11 3.09209 0.00008 0.00000 0.00622 0.00631 3.09840 D12 -1.14458 -0.00035 0.00000 0.00211 0.00218 -1.14240 D13 -1.19187 0.00051 0.00000 0.01507 0.01517 -1.17671 D14 0.97504 -0.00003 0.00000 0.00488 0.00492 0.97996 D15 3.02156 -0.00046 0.00000 0.00077 0.00079 3.02235 D16 3.05924 0.00060 0.00000 0.01519 0.01526 3.07450 D17 -1.05703 0.00006 0.00000 0.00500 0.00501 -1.05202 D18 0.98949 -0.00037 0.00000 0.00089 0.00088 0.99037 D19 0.95722 -0.00008 0.00000 -0.00661 -0.00670 0.95052 D20 -1.15615 -0.00002 0.00000 -0.00566 -0.00574 -1.16189 D21 3.07936 -0.00008 0.00000 -0.00714 -0.00725 3.07212 D22 -1.15156 -0.00009 0.00000 -0.00315 -0.00316 -1.15471 D23 3.01826 -0.00002 0.00000 -0.00220 -0.00219 3.01606 D24 0.97059 -0.00008 0.00000 -0.00368 -0.00370 0.96689 D25 3.09465 0.00006 0.00000 -0.00188 -0.00189 3.09276 D26 0.98127 0.00013 0.00000 -0.00093 -0.00092 0.98035 D27 -1.06640 0.00007 0.00000 -0.00241 -0.00243 -1.06883 D28 -0.92517 -0.00062 0.00000 -0.01641 -0.01656 -0.94173 D29 1.14458 0.00035 0.00000 -0.00211 -0.00218 1.14240 D30 -3.09209 -0.00008 0.00000 -0.00622 -0.00631 -3.09840 D31 1.19187 -0.00051 0.00000 -0.01507 -0.01517 1.17671 D32 -3.02156 0.00046 0.00000 -0.00077 -0.00079 -3.02235 D33 -0.97504 0.00003 0.00000 -0.00488 -0.00492 -0.97996 D34 -3.05924 -0.00060 0.00000 -0.01519 -0.01526 -3.07450 D35 -0.98949 0.00037 0.00000 -0.00089 -0.00088 -0.99037 D36 1.05703 -0.00006 0.00000 -0.00500 -0.00501 1.05202 D37 0.86588 0.00182 0.00000 0.03385 0.03370 0.89958 D38 -1.19446 0.00027 0.00000 0.00597 0.00594 -1.18851 D39 3.05964 -0.00184 0.00000 -0.02750 -0.02734 3.03230 D40 -1.23093 0.00204 0.00000 0.03027 0.03010 -1.20083 D41 2.99192 0.00048 0.00000 0.00239 0.00234 2.99426 D42 0.96283 -0.00162 0.00000 -0.03107 -0.03094 0.93189 D43 3.04663 0.00143 0.00000 0.02397 0.02381 3.07044 D44 0.98630 -0.00013 0.00000 -0.00391 -0.00395 0.98235 D45 -1.04279 -0.00223 0.00000 -0.03738 -0.03723 -1.08002 D46 -0.86588 -0.00182 0.00000 -0.03385 -0.03370 -0.89958 D47 -3.04663 -0.00143 0.00000 -0.02397 -0.02381 -3.07044 D48 1.23093 -0.00204 0.00000 -0.03027 -0.03010 1.20083 D49 1.19446 -0.00027 0.00000 -0.00597 -0.00594 1.18851 D50 -0.98630 0.00013 0.00000 0.00391 0.00395 -0.98235 D51 -2.99192 -0.00048 0.00000 -0.00239 -0.00234 -2.99426 D52 -3.05964 0.00184 0.00000 0.02750 0.02734 -3.03230 D53 1.04279 0.00223 0.00000 0.03738 0.03723 1.08002 D54 -0.96283 0.00162 0.00000 0.03107 0.03094 -0.93189 D55 0.99348 0.00204 0.00000 0.03418 0.03386 1.02734 D56 3.10242 0.00143 0.00000 0.02580 0.02549 3.12791 D57 -1.09364 0.00174 0.00000 0.02999 0.02968 -1.06397 D58 -3.10242 -0.00143 0.00000 -0.02580 -0.02549 -3.12791 D59 -0.99348 -0.00204 0.00000 -0.03418 -0.03386 -1.02734 D60 1.09364 -0.00174 0.00000 -0.02999 -0.02968 1.06397 D61 -1.05447 0.00030 0.00000 0.00419 0.00419 -1.05028 D62 1.05447 -0.00030 0.00000 -0.00419 -0.00419 1.05028 D63 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.056865 0.000450 NO RMS Force 0.005177 0.000300 NO Maximum Displacement 0.246124 0.001800 NO RMS Displacement 0.030869 0.001200 NO Predicted change in Energy=-9.077856D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003689 0.006546 0.000177 2 6 0 -0.000548 0.004125 1.536304 3 6 0 1.430109 0.006546 2.095691 4 6 0 2.251846 1.171900 1.528205 5 6 0 2.267157 1.227575 -0.015311 6 6 0 0.822928 1.171900 -0.560177 7 1 0 0.850047 1.138566 -1.655224 8 1 0 0.333935 2.120054 -0.284371 9 35 0 3.298185 -0.349345 -0.720763 10 6 0 2.974142 2.500201 -0.499046 11 1 0 4.002974 2.540557 -0.128582 12 1 0 3.001533 2.540557 -1.592202 13 1 0 2.442916 3.390626 -0.135569 14 1 0 1.817635 2.120054 1.884076 15 1 0 3.282342 1.138566 1.899608 16 1 0 1.927111 -0.939301 1.846876 17 1 0 1.411753 0.076174 3.190363 18 1 0 -0.531477 0.897099 1.899577 19 1 0 -0.554552 -0.863658 1.915365 20 1 0 0.408265 -0.939301 -0.372936 21 1 0 -1.030662 0.076174 -0.379257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536131 0.000000 3 C 2.539085 1.536131 0.000000 4 C 2.963167 2.537133 1.534713 0.000000 5 C 2.578351 3.007794 2.578351 1.544596 0.000000 6 C 1.534713 2.537133 2.963167 2.530445 1.544596 7 H 2.179607 3.492322 3.960720 3.478559 2.169202 8 H 2.159137 2.811385 3.366484 2.804071 2.146220 9 Br 3.398350 4.012596 3.398350 2.909789 2.011805 10 C 3.915995 4.384270 3.915995 2.529000 1.534080 11 H 4.742483 5.023298 4.241255 2.772114 2.179406 12 H 4.241255 5.023298 4.742483 3.488867 2.179406 13 H 4.178074 4.498229 4.178074 2.779820 2.173509 14 H 3.366484 2.811385 2.159137 1.101898 2.146220 15 H 3.960720 3.492322 2.179607 1.095889 2.169202 16 H 2.834239 2.168496 1.097062 2.159670 2.877278 17 H 3.490789 2.176166 1.097038 2.160820 3.511950 18 H 2.163184 1.100570 2.163184 2.821405 3.407106 19 H 2.174546 1.097112 2.174546 3.488447 4.007844 20 H 1.097062 2.168496 2.834239 3.386783 2.877278 21 H 1.097038 2.176166 3.490789 3.951441 3.511950 6 7 8 9 10 6 C 0.000000 7 H 1.095889 0.000000 8 H 1.101898 1.763215 0.000000 9 Br 2.909789 3.013383 3.882673 0.000000 10 C 2.529000 2.775352 2.676059 2.876469 0.000000 11 H 3.488867 3.773217 3.696342 3.032976 1.094243 12 H 2.772114 2.568744 3.000554 3.032976 1.094243 13 H 2.779820 3.149342 2.466637 3.880892 1.098715 14 H 2.804071 3.798182 2.627457 3.882673 2.676059 15 H 3.478559 4.307306 3.798182 3.013383 2.775352 16 H 3.386783 4.212162 4.054637 2.969960 4.292994 17 H 3.951441 4.992385 4.172879 4.363096 4.682810 18 H 2.821405 3.821456 2.648431 4.804802 4.540121 19 H 3.488447 4.327922 3.811926 4.696517 5.440277 20 H 2.159670 2.481323 3.061539 2.969960 4.292994 21 H 2.160820 2.508751 2.459384 4.363096 4.682810 11 12 13 14 15 11 H 0.000000 12 H 1.773434 0.000000 13 H 1.776640 1.776640 0.000000 14 H 3.000554 3.696342 2.466637 0.000000 15 H 2.568744 3.773217 3.149342 1.763215 0.000000 16 H 4.507888 5.009097 4.790033 3.061539 2.481323 17 H 4.878833 5.610126 4.807361 2.459384 2.508751 18 H 5.232173 5.232173 4.382524 2.648431 3.821456 19 H 6.044621 6.044621 5.593753 3.811926 4.327922 20 H 5.009097 4.507888 4.790033 4.054637 4.212162 21 H 5.610126 4.878833 4.807361 4.172879 4.992385 16 17 18 19 20 16 H 0.000000 17 H 1.761176 0.000000 18 H 3.069169 2.473093 0.000000 19 H 2.483760 2.524927 1.760978 0.000000 20 H 2.689695 3.838656 3.069169 2.483760 0.000000 21 H 3.838656 4.325226 2.473093 2.524927 1.761176 21 21 H 0.000000 Stoichiometry C7H13Br Framework group CS[SG(C3H3Br),X(C4H10)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.031338 1.425389 1.269543 2 6 0 -1.686468 1.989982 0.000000 3 6 0 -1.031338 1.425389 -1.269543 4 6 0 -1.031338 -0.109318 -1.265222 5 6 0 -0.396128 -0.726974 0.000000 6 6 0 -1.031338 -0.109318 1.265222 7 1 0 -0.523110 -0.500939 2.153653 8 1 0 -2.073008 -0.465338 1.313728 9 35 0 1.578590 -0.342468 -0.000000 10 6 0 -0.573754 -2.250736 0.000000 11 1 0 -0.114116 -2.697764 -0.886717 12 1 0 -0.114116 -2.697764 0.886717 13 1 0 -1.641919 -2.508026 0.000000 14 1 0 -2.073008 -0.465338 -1.313728 15 1 0 -0.523110 -0.500939 -2.153653 16 1 0 0.002276 1.785274 -1.344847 17 1 0 -1.557532 1.784607 -2.162613 18 1 0 -2.756018 1.730523 0.000000 19 1 0 -1.631522 3.085717 0.000000 20 1 0 0.002276 1.785274 1.344847 21 1 0 -1.557532 1.784607 2.162613 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9700546 1.0461234 0.9527259 Standard basis: 6-31G(d) (6D, 7F) There are 101 symmetry adapted cartesian basis functions of A' symmetry. There are 60 symmetry adapted cartesian basis functions of A" symmetry. There are 101 symmetry adapted basis functions of A' symmetry. There are 60 symmetry adapted basis functions of A" symmetry. 161 basis functions, 331 primitive gaussians, 161 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 645.6052629448 Hartrees. NAtoms= 21 NActive= 21 NUniq= 14 SFac= 2.25D+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= 161 RedAO= T EigKep= 7.36D-04 NBF= 101 60 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 101 60 Initial guess from the checkpoint file: "/scratch/webmo-13362/510021/Gau-15798.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999986 -0.000000 0.000000 -0.005229 Ang= -0.60 deg. Initial guess 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') 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') ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2846.30735286 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0066 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000081936 -0.000274393 -0.000082191 2 6 -0.000042748 -0.000053065 0.000029249 3 6 0.000046928 -0.000274393 0.000106144 4 6 0.002894662 -0.004690478 -0.002138347 5 6 -0.010778442 0.016453367 0.007374852 6 6 0.003041701 -0.004690478 -0.001923446 7 1 -0.000427997 -0.000009720 -0.000247148 8 1 0.001882274 -0.000086161 0.000487766 9 35 -0.000392602 0.000055402 0.000268627 10 6 0.003180205 -0.005103695 -0.002175968 11 1 0.000371946 0.000330108 -0.000218772 12 1 0.000338650 0.000330108 -0.000267434 13 1 -0.000502643 -0.001788464 0.000343920 14 1 0.000227215 -0.000086161 -0.001931125 15 1 0.000075320 -0.000009720 0.000488457 16 1 0.000104679 0.000063385 -0.000352882 17 1 -0.000066672 -0.000107783 0.000099900 18 1 -0.000174346 -0.000002840 0.000119291 19 1 0.000054238 -0.000010617 -0.000037111 20 1 0.000366835 0.000063385 0.000030262 21 1 -0.000117267 -0.000107783 0.000025955 ------------------------------------------------------------------- Cartesian Forces: Max 0.016453367 RMS 0.002994956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003199346 RMS 0.000970903 Search for a local minimum. Step number 2 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.84D-03 DEPred=-9.08D-03 R= 7.53D-01 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 5.0454D-01 9.2060D-01 Trust test= 7.53D-01 RLast= 3.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00409 0.00460 0.00466 0.00556 0.01802 Eigenvalues --- 0.01994 0.03518 0.03740 0.04045 0.04578 Eigenvalues --- 0.04746 0.04832 0.04979 0.05414 0.05575 Eigenvalues --- 0.05653 0.05722 0.06255 0.06871 0.07800 Eigenvalues --- 0.08098 0.08098 0.08113 0.08432 0.08492 Eigenvalues --- 0.08720 0.08757 0.12069 0.12192 0.14449 Eigenvalues --- 0.15888 0.16000 0.16001 0.16347 0.18015 Eigenvalues --- 0.20193 0.20945 0.27527 0.27541 0.27721 Eigenvalues --- 0.28838 0.28938 0.29126 0.30138 0.33552 Eigenvalues --- 0.33580 0.33607 0.33991 0.34003 0.34005 Eigenvalues --- 0.34010 0.34027 0.34027 0.34150 0.34152 Eigenvalues --- 0.34335 0.34337 RFO step: Lambda=-1.36936781D-03 EMin= 4.08930207D-03 Quartic linear search produced a step of -0.10365. Iteration 1 RMS(Cart)= 0.02059858 RMS(Int)= 0.00035932 Iteration 2 RMS(Cart)= 0.00054657 RMS(Int)= 0.00020353 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00020353 ClnCor: largest displacement from symmetrization is 5.77D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90287 -0.00026 -0.00004 0.00075 0.00052 2.90339 R2 2.90019 0.00023 0.00012 0.00051 0.00062 2.90081 R3 2.07315 0.00007 -0.00003 0.00025 0.00022 2.07336 R4 2.07310 0.00009 0.00001 0.00022 0.00024 2.07334 R5 2.90287 -0.00026 -0.00004 0.00075 0.00052 2.90339 R6 2.07978 0.00012 0.00002 0.00028 0.00030 2.08008 R7 2.07324 -0.00003 -0.00001 -0.00006 -0.00008 2.07317 R8 2.90019 0.00023 0.00012 0.00051 0.00062 2.90081 R9 2.07315 0.00007 -0.00003 0.00025 0.00022 2.07336 R10 2.07310 0.00009 0.00001 0.00022 0.00024 2.07334 R11 2.91886 -0.00320 -0.00150 -0.00871 -0.01002 2.90884 R12 2.08228 -0.00079 -0.00014 -0.00184 -0.00198 2.08030 R13 2.07093 0.00024 -0.00002 0.00065 0.00063 2.07156 R14 2.91886 -0.00320 -0.00150 -0.00871 -0.01002 2.90884 R15 3.80176 -0.00034 -0.02755 0.04707 0.01952 3.82128 R16 2.89899 -0.00288 -0.00139 -0.00615 -0.00754 2.89145 R17 2.07093 0.00024 -0.00002 0.00065 0.00063 2.07156 R18 2.08228 -0.00079 -0.00014 -0.00184 -0.00198 2.08030 R19 2.06782 0.00029 -0.00001 0.00077 0.00076 2.06858 R20 2.06782 0.00029 -0.00001 0.00077 0.00076 2.06858 R21 2.07627 -0.00109 -0.00024 -0.00245 -0.00268 2.07359 A1 1.94466 0.00015 0.00015 0.00103 0.00108 1.94574 A2 1.91556 -0.00007 -0.00027 -0.00137 -0.00152 1.91404 A3 1.92611 -0.00005 0.00007 0.00065 0.00064 1.92675 A4 1.90523 -0.00026 0.00015 -0.00368 -0.00356 1.90168 A5 1.90682 0.00013 -0.00007 0.00233 0.00233 1.90915 A6 1.86357 0.00010 -0.00003 0.00101 0.00097 1.86454 A7 1.94556 -0.00093 -0.00042 0.00077 0.00038 1.94594 A8 1.90478 0.00033 0.00033 0.00113 0.00141 1.90619 A9 1.92380 0.00024 -0.00011 -0.00129 -0.00137 1.92244 A10 1.90478 0.00033 0.00033 0.00113 0.00141 1.90619 A11 1.92380 0.00024 -0.00011 -0.00129 -0.00137 1.92244 A12 1.85889 -0.00018 -0.00000 -0.00044 -0.00044 1.85845 A13 1.94466 0.00015 0.00015 0.00103 0.00108 1.94574 A14 1.91556 -0.00007 -0.00027 -0.00137 -0.00152 1.91404 A15 1.92611 -0.00005 0.00007 0.00065 0.00064 1.92675 A16 1.90523 -0.00026 0.00015 -0.00368 -0.00356 1.90168 A17 1.90682 0.00013 -0.00007 0.00233 0.00233 1.90915 A18 1.86357 0.00010 -0.00003 0.00101 0.00097 1.86454 A19 1.98470 0.00036 0.00043 -0.00345 -0.00271 1.98199 A20 1.89966 0.00113 0.00037 0.00645 0.00667 1.90634 A21 1.93379 -0.00068 0.00032 0.00050 0.00073 1.93452 A22 1.87091 -0.00164 -0.00160 -0.01229 -0.01387 1.85704 A23 1.90757 0.00060 0.00036 0.00612 0.00630 1.91387 A24 1.86217 0.00019 0.00001 0.00262 0.00269 1.86486 A25 1.91978 0.00123 0.00205 0.01655 0.01800 1.93778 A26 1.90418 -0.00136 -0.00223 -0.02389 -0.02594 1.87823 A27 1.92791 0.00132 0.00243 0.02476 0.02607 1.95399 A28 1.90418 -0.00136 -0.00223 -0.02389 -0.02594 1.87823 A29 1.92791 0.00132 0.00243 0.02476 0.02607 1.95399 A30 1.87915 -0.00128 -0.00287 -0.02038 -0.02267 1.85648 A31 1.98470 0.00036 0.00043 -0.00345 -0.00271 1.98199 A32 1.93379 -0.00068 0.00032 0.00050 0.00073 1.93452 A33 1.89966 0.00113 0.00037 0.00645 0.00667 1.90634 A34 1.90757 0.00060 0.00036 0.00612 0.00630 1.91387 A35 1.87091 -0.00164 -0.00160 -0.01229 -0.01387 1.85704 A36 1.86217 0.00019 0.00001 0.00262 0.00269 1.86486 A37 1.93600 0.00093 0.00032 0.00548 0.00578 1.94178 A38 1.93600 0.00093 0.00032 0.00548 0.00578 1.94178 A39 1.92321 -0.00253 -0.00135 -0.01344 -0.01478 1.90843 A40 1.88949 -0.00060 0.00035 -0.00070 -0.00039 1.88910 A41 1.88884 0.00065 0.00019 0.00162 0.00182 1.89066 A42 1.88884 0.00065 0.00019 0.00162 0.00182 1.89066 D1 -0.95052 0.00010 -0.00069 -0.00169 -0.00230 -0.95282 D2 1.15471 0.00015 -0.00033 0.00096 0.00064 1.15535 D3 -3.09276 0.00026 -0.00020 0.00034 0.00014 -3.09261 D4 1.16189 -0.00018 -0.00059 -0.00658 -0.00709 1.15481 D5 -3.01606 -0.00013 -0.00023 -0.00393 -0.00415 -3.02021 D6 -0.98035 -0.00002 -0.00010 -0.00455 -0.00464 -0.98499 D7 -3.07212 -0.00013 -0.00075 -0.00579 -0.00644 -3.07856 D8 -0.96689 -0.00009 -0.00038 -0.00314 -0.00350 -0.97039 D9 1.06883 0.00003 -0.00025 -0.00376 -0.00400 1.06483 D10 0.94173 -0.00065 -0.00172 -0.01005 -0.01156 0.93016 D11 3.09840 -0.00011 -0.00065 -0.00414 -0.00467 3.09372 D12 -1.14240 0.00041 -0.00023 0.00321 0.00307 -1.13933 D13 -1.17671 -0.00048 -0.00157 -0.00652 -0.00798 -1.18468 D14 0.97996 0.00006 -0.00051 -0.00061 -0.00109 0.97887 D15 3.02235 0.00058 -0.00008 0.00674 0.00666 3.02901 D16 3.07450 -0.00052 -0.00158 -0.00697 -0.00844 3.06606 D17 -1.05202 0.00002 -0.00052 -0.00105 -0.00155 -1.05357 D18 0.99037 0.00054 -0.00009 0.00630 0.00620 0.99657 D19 0.95052 -0.00010 0.00069 0.00169 0.00230 0.95282 D20 -1.16189 0.00018 0.00059 0.00658 0.00709 -1.15481 D21 3.07212 0.00013 0.00075 0.00579 0.00644 3.07856 D22 -1.15471 -0.00015 0.00033 -0.00096 -0.00064 -1.15535 D23 3.01606 0.00013 0.00023 0.00393 0.00415 3.02021 D24 0.96689 0.00009 0.00038 0.00314 0.00350 0.97039 D25 3.09276 -0.00026 0.00020 -0.00034 -0.00014 3.09261 D26 0.98035 0.00002 0.00010 0.00455 0.00464 0.98499 D27 -1.06883 -0.00003 0.00025 0.00376 0.00400 -1.06483 D28 -0.94173 0.00065 0.00172 0.01005 0.01156 -0.93016 D29 1.14240 -0.00041 0.00023 -0.00321 -0.00307 1.13933 D30 -3.09840 0.00011 0.00065 0.00414 0.00467 -3.09372 D31 1.17671 0.00048 0.00157 0.00652 0.00798 1.18468 D32 -3.02235 -0.00058 0.00008 -0.00674 -0.00666 -3.02901 D33 -0.97996 -0.00006 0.00051 0.00061 0.00109 -0.97887 D34 -3.07450 0.00052 0.00158 0.00697 0.00844 -3.06606 D35 -0.99037 -0.00054 0.00009 -0.00630 -0.00620 -0.99657 D36 1.05202 -0.00002 0.00052 0.00105 0.00155 1.05357 D37 0.89958 -0.00131 -0.00349 -0.01111 -0.01463 0.88495 D38 -1.18851 0.00044 -0.00062 0.02283 0.02219 -1.16632 D39 3.03230 0.00205 0.00283 0.04758 0.05059 3.08289 D40 -1.20083 -0.00182 -0.00312 -0.00859 -0.01185 -1.21268 D41 2.99426 -0.00007 -0.00024 0.02535 0.02497 3.01923 D42 0.93189 0.00154 0.00321 0.05010 0.05337 0.98526 D43 3.07044 -0.00147 -0.00247 -0.00823 -0.01076 3.05968 D44 0.98235 0.00028 0.00041 0.02571 0.02606 1.00841 D45 -1.08002 0.00189 0.00386 0.05046 0.05446 -1.02556 D46 -0.89958 0.00131 0.00349 0.01111 0.01463 -0.88495 D47 -3.07044 0.00147 0.00247 0.00823 0.01076 -3.05968 D48 1.20083 0.00182 0.00312 0.00859 0.01185 1.21268 D49 1.18851 -0.00044 0.00062 -0.02283 -0.02219 1.16632 D50 -0.98235 -0.00028 -0.00041 -0.02571 -0.02606 -1.00841 D51 -2.99426 0.00007 0.00024 -0.02535 -0.02497 -3.01923 D52 -3.03230 -0.00205 -0.00283 -0.04758 -0.05059 -3.08289 D53 1.08002 -0.00189 -0.00386 -0.05046 -0.05446 1.02556 D54 -0.93189 -0.00154 -0.00321 -0.05010 -0.05337 -0.98526 D55 1.02734 -0.00190 -0.00351 -0.03029 -0.03422 0.99313 D56 3.12791 -0.00142 -0.00264 -0.02387 -0.02690 3.10100 D57 -1.06397 -0.00166 -0.00308 -0.02708 -0.03056 -1.09453 D58 -3.12791 0.00142 0.00264 0.02387 0.02690 -3.10100 D59 -1.02734 0.00190 0.00351 0.03029 0.03422 -0.99313 D60 1.06397 0.00166 0.00308 0.02708 0.03056 1.09453 D61 -1.05028 -0.00024 -0.00043 -0.00321 -0.00366 -1.05394 D62 1.05028 0.00024 0.00043 0.00321 0.00366 1.05394 D63 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003199 0.000450 NO RMS Force 0.000971 0.000300 NO Maximum Displacement 0.081830 0.001800 NO RMS Displacement 0.020518 0.001200 NO Predicted change in Energy=-7.502836D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001551 0.005828 -0.001758 2 6 0 0.001960 -0.007300 1.534588 3 6 0 1.432687 0.005828 2.094400 4 6 0 2.243045 1.185103 1.538534 5 6 0 2.243136 1.261240 0.001124 6 6 0 0.810112 1.185103 -0.555715 7 1 0 0.841168 1.156804 -1.651134 8 1 0 0.316951 2.128354 -0.274761 9 35 0 3.254882 -0.346921 -0.691135 10 6 0 2.990954 2.494180 -0.510549 11 1 0 4.020996 2.515422 -0.140670 12 1 0 3.019328 2.515422 -1.604621 13 1 0 2.480078 3.400201 -0.160997 14 1 0 1.802525 2.128354 1.896425 15 1 0 3.275313 1.156804 1.906402 16 1 0 1.940457 -0.930731 1.832056 17 1 0 1.414075 0.060992 3.190017 18 1 0 -0.540402 0.875729 1.905684 19 1 0 -0.541182 -0.885057 1.906218 20 1 0 0.426914 -0.930731 -0.380007 21 1 0 -1.029497 0.060992 -0.381297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536406 0.000000 3 C 2.539867 1.536406 0.000000 4 C 2.966716 2.538563 1.535042 0.000000 5 C 2.571904 2.997262 2.571904 1.539294 0.000000 6 C 1.535042 2.538563 2.966716 2.537554 1.539294 7 H 2.180679 3.494028 3.962785 3.484256 2.169419 8 H 2.163583 2.816733 3.370891 2.808487 2.130303 9 Br 3.347242 3.956095 3.347242 2.888311 2.022136 10 C 3.925028 4.401599 3.925028 2.543972 1.530092 11 H 4.743231 5.032223 4.241808 2.783987 2.180336 12 H 4.241808 5.032223 4.743231 3.500255 2.180336 13 H 4.207803 4.541711 4.207803 2.802008 2.158143 14 H 3.370891 2.816733 2.163583 1.100848 2.130303 15 H 3.962785 3.494028 2.180679 1.096224 2.169419 16 H 2.830445 2.167714 1.097177 2.157422 2.872049 17 H 3.492058 2.176966 1.097162 2.162917 3.506704 18 H 2.164584 1.100731 2.164584 2.824550 3.394709 19 H 2.173764 1.097073 2.173764 3.488936 3.998550 20 H 1.097177 2.167714 2.830445 3.384655 2.872049 21 H 1.097162 2.176966 3.492058 3.957134 3.506704 6 7 8 9 10 6 C 0.000000 7 H 1.096224 0.000000 8 H 1.100848 1.764402 0.000000 9 Br 2.888311 3.001467 3.864168 0.000000 10 C 2.543972 2.776885 2.709191 2.859043 0.000000 11 H 3.500255 3.773414 3.726627 3.013794 1.094646 12 H 2.783987 2.567565 3.036641 3.013794 1.094646 13 H 2.802008 3.152676 2.511903 3.862938 1.097294 14 H 2.808487 3.801748 2.630775 3.864168 2.709191 15 H 3.484256 4.310583 3.801748 3.001467 2.776885 16 H 3.384655 4.207001 4.053696 2.904314 4.280346 17 H 3.957134 4.996575 4.181191 4.314893 4.701185 18 H 2.824550 3.826054 2.656777 4.758416 4.574717 19 H 3.488936 4.328376 3.817553 4.630975 5.453071 20 H 2.157422 2.478946 3.062870 2.904314 4.280346 21 H 2.162917 2.512504 2.469466 4.314893 4.701185 11 12 13 14 15 11 H 0.000000 12 H 1.773835 0.000000 13 H 1.776985 1.776985 0.000000 14 H 3.036641 3.726627 2.511903 0.000000 15 H 2.567565 3.773414 3.152676 1.764402 0.000000 16 H 4.482886 4.985046 4.797961 3.062870 2.478946 17 H 4.890167 5.620464 4.849327 2.469466 2.512504 18 H 5.261417 5.261417 4.446057 2.656777 3.826054 19 H 6.047022 6.047022 5.636029 3.817553 4.328376 20 H 4.985046 4.482886 4.797961 4.053696 4.207001 21 H 5.620464 4.890167 4.849327 4.181191 4.996575 16 17 18 19 20 16 H 0.000000 17 H 1.762001 0.000000 18 H 3.069752 2.476548 0.000000 19 H 2.483167 2.523129 1.760786 0.000000 20 H 2.680305 3.834459 3.069752 2.483167 0.000000 21 H 3.834459 4.327277 2.476548 2.523129 1.762001 21 21 H 0.000000 Stoichiometry C7H13Br Framework group CS[SG(C3H3Br),X(C4H10)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.029850 1.398592 1.269933 2 6 0 -1.685710 1.962206 0.000000 3 6 0 -1.029850 1.398592 -1.269933 4 6 0 -1.029850 -0.136450 -1.268777 5 6 0 -0.411579 -0.750757 0.000000 6 6 0 -1.029850 -0.136450 1.268777 7 1 0 -0.516834 -0.527106 2.155292 8 1 0 -2.068247 -0.498974 1.315388 9 35 0 1.559699 -0.300095 -0.000000 10 6 0 -0.504757 -2.278009 -0.000000 11 1 0 -0.025740 -2.704821 -0.886918 12 1 0 -0.025740 -2.704821 0.886918 13 1 0 -1.560312 -2.577774 0.000000 14 1 0 -2.068247 -0.498974 -1.315388 15 1 0 -0.516834 -0.527106 -2.155292 16 1 0 0.005453 1.754985 -1.340153 17 1 0 -1.552260 1.762108 -2.163638 18 1 0 -2.755855 1.704526 0.000000 19 1 0 -1.629386 3.057832 0.000000 20 1 0 0.005453 1.754985 1.340153 21 1 0 -1.552260 1.762108 2.163638 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9576145 1.0687592 0.9693480 Standard basis: 6-31G(d) (6D, 7F) There are 101 symmetry adapted cartesian basis functions of A' symmetry. There are 60 symmetry adapted cartesian basis functions of A" symmetry. There are 101 symmetry adapted basis functions of A' symmetry. There are 60 symmetry adapted basis functions of A" symmetry. 161 basis functions, 331 primitive gaussians, 161 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 648.0827762694 Hartrees. NAtoms= 21 NActive= 21 NUniq= 14 SFac= 2.25D+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= 161 RedAO= T EigKep= 7.34D-04 NBF= 101 60 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 101 60 Initial guess from the checkpoint file: "/scratch/webmo-13362/510021/Gau-15798.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999960 -0.000000 0.000000 -0.008903 Ang= -1.02 deg. Initial guess 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') 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') ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2846.30818254 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0066 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000313817 -0.000137921 0.000115925 2 6 -0.000113059 0.000053486 0.000077357 3 6 -0.000221731 -0.000137921 0.000250509 4 6 0.001009349 -0.001501651 -0.001926810 5 6 -0.003237845 0.005325430 0.002215406 6 6 0.002161579 -0.001501651 -0.000242811 7 1 0.000031940 0.000137094 0.000292628 8 1 -0.000203789 0.000421291 0.000119519 9 35 0.001889219 -0.001587363 -0.001292646 10 6 0.000374573 -0.002815793 -0.000256291 11 1 -0.000361837 -0.000077384 0.000039391 12 1 -0.000167791 -0.000077384 0.000322993 13 1 -0.000300143 0.000434341 0.000205365 14 1 -0.000185224 0.000421291 0.000146652 15 1 -0.000261183 0.000137094 -0.000135775 16 1 -0.000044038 0.000360492 0.000017242 17 1 -0.000040733 0.000129624 -0.000054107 18 1 -0.000050905 -0.000044709 0.000034831 19 1 0.000031783 -0.000028483 -0.000021746 20 1 -0.000032024 0.000360492 0.000034801 21 1 0.000035676 0.000129624 0.000057566 ------------------------------------------------------------------- Cartesian Forces: Max 0.005325430 RMS 0.001094671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002650238 RMS 0.000427517 Search for a local minimum. Step number 3 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.30D-04 DEPred=-7.50D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 8.4853D-01 5.4659D-01 Trust test= 1.11D+00 RLast= 1.82D-01 DXMaxT set to 5.47D-01 ITU= 1 1 0 Eigenvalues --- 0.00409 0.00463 0.00474 0.00575 0.01807 Eigenvalues --- 0.02011 0.03296 0.03725 0.03794 0.04047 Eigenvalues --- 0.04762 0.04805 0.05007 0.05425 0.05507 Eigenvalues --- 0.05696 0.05726 0.06256 0.07015 0.07947 Eigenvalues --- 0.08105 0.08106 0.08118 0.08401 0.08444 Eigenvalues --- 0.08689 0.08824 0.12071 0.12174 0.14647 Eigenvalues --- 0.15742 0.16000 0.16018 0.16609 0.18325 Eigenvalues --- 0.20306 0.21186 0.27340 0.27551 0.27729 Eigenvalues --- 0.28787 0.28836 0.28942 0.29637 0.33552 Eigenvalues --- 0.33606 0.33668 0.34002 0.34003 0.34009 Eigenvalues --- 0.34012 0.34027 0.34099 0.34150 0.34239 Eigenvalues --- 0.34335 0.34540 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.38016107D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.06950 -0.06950 Iteration 1 RMS(Cart)= 0.00942411 RMS(Int)= 0.00007911 Iteration 2 RMS(Cart)= 0.00009181 RMS(Int)= 0.00003594 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003594 ClnCor: largest displacement from symmetrization is 2.86D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90339 -0.00007 0.00004 -0.00052 -0.00048 2.90290 R2 2.90081 0.00003 0.00004 0.00015 0.00019 2.90100 R3 2.07336 -0.00033 0.00002 -0.00114 -0.00112 2.07224 R4 2.07334 -0.00005 0.00002 -0.00014 -0.00013 2.07321 R5 2.90339 -0.00007 0.00004 -0.00052 -0.00048 2.90290 R6 2.08008 0.00000 0.00002 0.00003 0.00005 2.08013 R7 2.07317 -0.00000 -0.00001 -0.00001 -0.00001 2.07316 R8 2.90081 0.00003 0.00004 0.00015 0.00019 2.90100 R9 2.07336 -0.00033 0.00002 -0.00114 -0.00112 2.07224 R10 2.07334 -0.00005 0.00002 -0.00014 -0.00013 2.07321 R11 2.90884 -0.00151 -0.00070 -0.00663 -0.00733 2.90152 R12 2.08030 0.00048 -0.00014 0.00156 0.00142 2.08172 R13 2.07156 -0.00030 0.00004 -0.00097 -0.00092 2.07064 R14 2.90884 -0.00151 -0.00070 -0.00663 -0.00733 2.90152 R15 3.82128 0.00265 0.00136 0.02398 0.02534 3.84662 R16 2.89145 -0.00237 -0.00052 -0.00997 -0.01049 2.88096 R17 2.07156 -0.00030 0.00004 -0.00097 -0.00092 2.07064 R18 2.08030 0.00048 -0.00014 0.00156 0.00142 2.08172 R19 2.06858 -0.00033 0.00005 -0.00106 -0.00101 2.06757 R20 2.06858 -0.00033 0.00005 -0.00106 -0.00101 2.06757 R21 2.07359 0.00056 -0.00019 0.00177 0.00159 2.07517 A1 1.94574 -0.00016 0.00007 0.00148 0.00149 1.94723 A2 1.91404 0.00016 -0.00011 0.00049 0.00041 1.91445 A3 1.92675 0.00000 0.00004 -0.00035 -0.00030 1.92645 A4 1.90168 -0.00010 -0.00025 -0.00195 -0.00219 1.89949 A5 1.90915 0.00008 0.00016 -0.00074 -0.00055 1.90860 A6 1.86454 0.00003 0.00007 0.00104 0.00109 1.86563 A7 1.94594 -0.00035 0.00003 -0.00125 -0.00125 1.94469 A8 1.90619 0.00007 0.00010 0.00123 0.00132 1.90751 A9 1.92244 0.00014 -0.00009 -0.00058 -0.00067 1.92177 A10 1.90619 0.00007 0.00010 0.00123 0.00132 1.90751 A11 1.92244 0.00014 -0.00009 -0.00058 -0.00067 1.92177 A12 1.85845 -0.00006 -0.00003 0.00007 0.00004 1.85849 A13 1.94574 -0.00016 0.00007 0.00148 0.00149 1.94723 A14 1.91404 0.00016 -0.00011 0.00049 0.00041 1.91445 A15 1.92675 0.00000 0.00004 -0.00035 -0.00030 1.92645 A16 1.90168 -0.00010 -0.00025 -0.00195 -0.00219 1.89949 A17 1.90915 0.00008 0.00016 -0.00074 -0.00055 1.90860 A18 1.86454 0.00003 0.00007 0.00104 0.00109 1.86563 A19 1.98199 0.00050 -0.00019 0.00641 0.00614 1.98813 A20 1.90634 -0.00028 0.00046 -0.00296 -0.00247 1.90386 A21 1.93452 0.00006 0.00005 0.00170 0.00176 1.93628 A22 1.85704 -0.00014 -0.00096 -0.00450 -0.00542 1.85162 A23 1.91387 -0.00023 0.00044 0.00024 0.00067 1.91454 A24 1.86486 0.00005 0.00019 -0.00166 -0.00148 1.86337 A25 1.93778 -0.00003 0.00125 0.00930 0.01035 1.94813 A26 1.87823 0.00015 -0.00180 -0.00178 -0.00354 1.87469 A27 1.95399 0.00024 0.00181 0.00396 0.00560 1.95959 A28 1.87823 0.00015 -0.00180 -0.00178 -0.00354 1.87469 A29 1.95399 0.00024 0.00181 0.00396 0.00560 1.95959 A30 1.85648 -0.00079 -0.00158 -0.01531 -0.01683 1.83965 A31 1.98199 0.00050 -0.00019 0.00641 0.00614 1.98813 A32 1.93452 0.00006 0.00005 0.00170 0.00176 1.93628 A33 1.90634 -0.00028 0.00046 -0.00296 -0.00247 1.90386 A34 1.91387 -0.00023 0.00044 0.00024 0.00067 1.91454 A35 1.85704 -0.00014 -0.00096 -0.00450 -0.00542 1.85162 A36 1.86486 0.00005 0.00019 -0.00166 -0.00148 1.86337 A37 1.94178 -0.00015 0.00040 -0.00045 -0.00005 1.94173 A38 1.94178 -0.00015 0.00040 -0.00045 -0.00005 1.94173 A39 1.90843 -0.00004 -0.00103 -0.00180 -0.00283 1.90561 A40 1.88910 0.00021 -0.00003 0.00199 0.00196 1.89106 A41 1.89066 0.00007 0.00013 0.00039 0.00052 1.89118 A42 1.89066 0.00007 0.00013 0.00039 0.00052 1.89118 D1 -0.95282 0.00013 -0.00016 -0.00082 -0.00096 -0.95377 D2 1.15535 0.00005 0.00004 0.00073 0.00078 1.15613 D3 -3.09261 0.00010 0.00001 0.00120 0.00122 -3.09140 D4 1.15481 0.00000 -0.00049 -0.00198 -0.00246 1.15234 D5 -3.02021 -0.00008 -0.00029 -0.00043 -0.00073 -3.02094 D6 -0.98499 -0.00003 -0.00032 0.00004 -0.00029 -0.98528 D7 -3.07856 0.00013 -0.00045 -0.00064 -0.00106 -3.07962 D8 -0.97039 0.00005 -0.00024 0.00091 0.00067 -0.96972 D9 1.06483 0.00010 -0.00028 0.00138 0.00111 1.06594 D10 0.93016 -0.00003 -0.00080 -0.01275 -0.01355 0.91661 D11 3.09372 0.00010 -0.00032 -0.00628 -0.00660 3.08712 D12 -1.13933 0.00003 0.00021 -0.00911 -0.00889 -1.14822 D13 -1.18468 -0.00005 -0.00055 -0.01300 -0.01355 -1.19823 D14 0.97887 0.00007 -0.00008 -0.00653 -0.00660 0.97227 D15 3.02901 0.00000 0.00046 -0.00937 -0.00889 3.02012 D16 3.06606 -0.00007 -0.00059 -0.01272 -0.01331 3.05274 D17 -1.05357 0.00005 -0.00011 -0.00626 -0.00637 -1.05994 D18 0.99657 -0.00002 0.00043 -0.00909 -0.00865 0.98791 D19 0.95282 -0.00013 0.00016 0.00082 0.00096 0.95377 D20 -1.15481 -0.00000 0.00049 0.00198 0.00246 -1.15234 D21 3.07856 -0.00013 0.00045 0.00064 0.00106 3.07962 D22 -1.15535 -0.00005 -0.00004 -0.00073 -0.00078 -1.15613 D23 3.02021 0.00008 0.00029 0.00043 0.00073 3.02094 D24 0.97039 -0.00005 0.00024 -0.00091 -0.00067 0.96972 D25 3.09261 -0.00010 -0.00001 -0.00120 -0.00122 3.09140 D26 0.98499 0.00003 0.00032 -0.00004 0.00029 0.98528 D27 -1.06483 -0.00010 0.00028 -0.00138 -0.00111 -1.06594 D28 -0.93016 0.00003 0.00080 0.01275 0.01355 -0.91661 D29 1.13933 -0.00003 -0.00021 0.00911 0.00889 1.14822 D30 -3.09372 -0.00010 0.00032 0.00628 0.00660 -3.08712 D31 1.18468 0.00005 0.00055 0.01300 0.01355 1.19823 D32 -3.02901 -0.00000 -0.00046 0.00937 0.00889 -3.02012 D33 -0.97887 -0.00007 0.00008 0.00653 0.00660 -0.97227 D34 -3.06606 0.00007 0.00059 0.01272 0.01331 -3.05274 D35 -0.99657 0.00002 -0.00043 0.00909 0.00865 -0.98791 D36 1.05357 -0.00005 0.00011 0.00626 0.00637 1.05994 D37 0.88495 -0.00031 -0.00102 -0.02564 -0.02671 0.85824 D38 -1.16632 -0.00057 0.00154 -0.02760 -0.02607 -1.19239 D39 3.08289 0.00016 0.00352 -0.01015 -0.00661 3.07628 D40 -1.21268 -0.00017 -0.00082 -0.02273 -0.02360 -1.23628 D41 3.01923 -0.00043 0.00174 -0.02470 -0.02296 2.99628 D42 0.98526 0.00031 0.00371 -0.00725 -0.00350 0.98176 D43 3.05968 -0.00004 -0.00075 -0.01851 -0.01931 3.04037 D44 1.00841 -0.00029 0.00181 -0.02047 -0.01867 0.98975 D45 -1.02556 0.00044 0.00378 -0.00302 0.00079 -1.02477 D46 -0.88495 0.00031 0.00102 0.02564 0.02671 -0.85824 D47 -3.05968 0.00004 0.00075 0.01851 0.01931 -3.04037 D48 1.21268 0.00017 0.00082 0.02273 0.02360 1.23628 D49 1.16632 0.00057 -0.00154 0.02760 0.02607 1.19239 D50 -1.00841 0.00029 -0.00181 0.02047 0.01867 -0.98975 D51 -3.01923 0.00043 -0.00174 0.02470 0.02296 -2.99628 D52 -3.08289 -0.00016 -0.00352 0.01015 0.00661 -3.07628 D53 1.02556 -0.00044 -0.00378 0.00302 -0.00079 1.02477 D54 -0.98526 -0.00031 -0.00371 0.00725 0.00350 -0.98176 D55 0.99313 -0.00020 -0.00238 -0.01024 -0.01263 0.98049 D56 3.10100 -0.00014 -0.00187 -0.00832 -0.01021 3.09080 D57 -1.09453 -0.00017 -0.00212 -0.00928 -0.01142 -1.10595 D58 -3.10100 0.00014 0.00187 0.00832 0.01021 -3.09080 D59 -0.99313 0.00020 0.00238 0.01024 0.01263 -0.98049 D60 1.09453 0.00017 0.00212 0.00928 0.01142 1.10595 D61 -1.05394 -0.00003 -0.00025 -0.00096 -0.00121 -1.05515 D62 1.05394 0.00003 0.00025 0.00096 0.00121 1.05515 D63 -3.14159 0.00000 0.00000 0.00000 -0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.002650 0.000450 NO RMS Force 0.000428 0.000300 NO Maximum Displacement 0.043891 0.001800 NO RMS Displacement 0.009453 0.001200 NO Predicted change in Energy=-1.208013D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003592 0.005263 0.000548 2 6 0 -0.001097 -0.001993 1.536679 3 6 0 1.429798 0.005263 2.095467 4 6 0 2.247855 1.178011 1.536799 5 6 0 2.238789 1.268853 0.004099 6 6 0 0.813472 1.178011 -0.559570 7 1 0 0.850812 1.141885 -1.654074 8 1 0 0.317551 2.123904 -0.289631 9 35 0 3.278108 -0.330385 -0.707027 10 6 0 2.985029 2.496304 -0.506495 11 1 0 4.014208 2.517408 -0.135789 12 1 0 3.012320 2.517408 -1.600062 13 1 0 2.472489 3.401961 -0.155804 14 1 0 1.816603 2.123904 1.901252 15 1 0 3.281547 1.141885 1.898478 16 1 0 1.933079 -0.933436 1.834605 17 1 0 1.411848 0.063651 3.190859 18 1 0 -0.540021 0.884154 1.905423 19 1 0 -0.547626 -0.876650 1.910626 20 1 0 0.421865 -0.933436 -0.374053 21 1 0 -1.031089 0.063651 -0.379526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536150 0.000000 3 C 2.538364 1.536150 0.000000 4 C 2.967224 2.539723 1.535144 0.000000 5 C 2.573897 2.996822 2.573897 1.535416 0.000000 6 C 1.535144 2.539723 2.967224 2.540121 1.535416 7 H 2.181671 3.495012 3.960579 3.483490 2.166134 8 H 2.162401 2.820706 3.378524 2.820750 2.123334 9 Br 3.373852 3.986884 3.373852 2.893343 2.035546 10 C 3.923549 4.396931 3.923549 2.540939 1.524539 11 H 4.740483 5.026650 4.238933 2.776966 2.174988 12 H 4.238933 5.026650 4.740483 3.495466 2.174988 13 H 4.206303 4.535420 4.206303 2.803805 2.151822 14 H 3.378524 2.820706 2.162401 1.101598 2.123334 15 H 3.960579 3.495012 2.181671 1.095736 2.166134 16 H 2.827651 2.167345 1.096583 2.155454 2.879980 17 H 3.490697 2.176473 1.097094 2.162550 3.505964 18 H 2.165354 1.100758 2.165354 2.827453 3.388925 19 H 2.173049 1.097067 2.173049 3.489426 4.000267 20 H 1.096583 2.167345 2.827651 3.382869 2.879980 21 H 1.097094 2.176473 3.490697 3.957976 3.505964 6 7 8 9 10 6 C 0.000000 7 H 1.095736 0.000000 8 H 1.101598 1.763641 0.000000 9 Br 2.893343 2.992699 3.868159 0.000000 10 C 2.540939 2.776017 2.702064 2.848909 0.000000 11 H 3.495466 3.768863 3.720724 2.996345 1.094110 12 H 2.776966 2.562635 3.022226 2.996345 1.094110 13 H 2.803805 3.159525 2.509004 3.857886 1.098133 14 H 2.820750 3.812802 2.654643 3.868159 2.702064 15 H 3.483490 4.304544 3.812802 2.992699 2.776017 16 H 3.382869 4.201087 4.058280 2.938140 4.283744 17 H 3.957976 4.995070 4.189981 4.339551 4.697141 18 H 2.827453 3.830256 2.662832 4.783107 4.565344 19 H 3.489426 4.328648 3.820077 4.667628 5.449674 20 H 2.155454 2.475763 3.060283 2.938140 4.283744 21 H 2.162550 2.515674 2.464053 4.339551 4.697141 11 12 13 14 15 11 H 0.000000 12 H 1.774224 0.000000 13 H 1.777563 1.777563 0.000000 14 H 3.022226 3.720724 2.509004 0.000000 15 H 2.562635 3.768863 3.159525 1.763641 0.000000 16 H 4.485741 4.986985 4.800871 3.060283 2.475763 17 H 4.884649 5.615635 4.844526 2.464053 2.515674 18 H 5.251197 5.251197 4.434325 2.662832 3.830256 19 H 6.042994 6.042994 5.630075 3.820077 4.328648 20 H 4.986985 4.485741 4.800871 4.058280 4.201087 21 H 5.615635 4.884649 4.844526 4.189981 4.995070 16 17 18 19 20 16 H 0.000000 17 H 1.762183 0.000000 18 H 3.069995 2.476967 0.000000 19 H 2.482518 2.522439 1.760828 0.000000 20 H 2.676179 3.831820 3.069995 2.482518 0.000000 21 H 3.831820 4.326152 2.476967 2.522439 1.762183 21 21 H 0.000000 Stoichiometry C7H13Br Framework group CS[SG(C3H3Br),X(C4H10)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.025964 1.418996 1.269182 2 6 0 -1.682376 1.982963 -0.000000 3 6 0 -1.025964 1.418996 -1.269182 4 6 0 -1.025964 -0.116147 -1.270061 5 6 0 -0.429113 -0.739219 0.000000 6 6 0 -1.025964 -0.116147 1.270061 7 1 0 -0.506956 -0.507263 2.152272 8 1 0 -2.065457 -0.476275 1.327321 9 35 0 1.564903 -0.330137 0.000000 10 6 0 -0.530429 -2.260387 0.000000 11 1 0 -0.055091 -2.689529 -0.887112 12 1 0 -0.055091 -2.689529 0.887112 13 1 0 -1.589272 -2.551501 0.000000 14 1 0 -2.065457 -0.476275 -1.327321 15 1 0 -0.506956 -0.507263 -2.152272 16 1 0 0.009611 1.773016 -1.338090 17 1 0 -1.547496 1.783103 -2.163076 18 1 0 -2.753051 1.727383 -0.000000 19 1 0 -1.623854 3.078468 -0.000000 20 1 0 0.009611 1.773016 1.338090 21 1 0 -1.547496 1.783103 2.163076 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9706493 1.0560807 0.9622233 Standard basis: 6-31G(d) (6D, 7F) There are 101 symmetry adapted cartesian basis functions of A' symmetry. There are 60 symmetry adapted cartesian basis functions of A" symmetry. There are 101 symmetry adapted basis functions of A' symmetry. There are 60 symmetry adapted basis functions of A" symmetry. 161 basis functions, 331 primitive gaussians, 161 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 646.9902729432 Hartrees. NAtoms= 21 NActive= 21 NUniq= 14 SFac= 2.25D+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= 161 RedAO= T EigKep= 7.35D-04 NBF= 101 60 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 101 60 Initial guess from the checkpoint file: "/scratch/webmo-13362/510021/Gau-15798.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999982 0.000000 0.000000 0.006052 Ang= 0.69 deg. Initial guess 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') 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') ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2846.30828150 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0066 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000171261 0.000033246 -0.000072388 2 6 0.000067531 -0.000038272 -0.000046206 3 6 0.000129510 0.000033246 -0.000133407 4 6 -0.000227658 0.000162844 -0.000606023 5 6 -0.000411215 -0.000149213 0.000281362 6 6 0.000482394 0.000162844 0.000431727 7 1 0.000008485 0.000061383 0.000133719 8 1 -0.000388918 0.000233909 -0.000050688 9 35 0.000149619 -0.001310552 -0.000102372 10 6 -0.000035944 0.000122655 0.000024594 11 1 -0.000119735 0.000076499 0.000010301 12 1 -0.000052975 0.000076499 0.000107871 13 1 0.000112183 0.000499017 -0.000076758 14 1 -0.000093640 0.000233909 0.000380865 15 1 -0.000121564 0.000061383 -0.000056348 16 1 0.000002597 -0.000197292 -0.000096679 17 1 0.000106755 0.000073789 -0.000065507 18 1 0.000027894 -0.000024198 -0.000019086 19 1 0.000002636 0.000011806 -0.000001804 20 1 0.000091054 -0.000197292 0.000032601 21 1 0.000099730 0.000073789 -0.000075774 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310552 RMS 0.000249377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001141720 RMS 0.000203368 Search for a local minimum. Step number 4 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.90D-05 DEPred=-1.21D-04 R= 8.19D-01 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 9.1925D-01 3.1004D-01 Trust test= 8.19D-01 RLast= 1.03D-01 DXMaxT set to 5.47D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00409 0.00458 0.00495 0.00636 0.01800 Eigenvalues --- 0.01877 0.03168 0.03665 0.03691 0.04071 Eigenvalues --- 0.04764 0.04803 0.05086 0.05415 0.05508 Eigenvalues --- 0.05728 0.05747 0.06292 0.07132 0.08094 Eigenvalues --- 0.08106 0.08118 0.08172 0.08450 0.08455 Eigenvalues --- 0.08725 0.08935 0.12074 0.12274 0.14774 Eigenvalues --- 0.15760 0.16000 0.16069 0.16863 0.18452 Eigenvalues --- 0.18584 0.21518 0.27302 0.27588 0.27733 Eigenvalues --- 0.28629 0.28835 0.28966 0.30753 0.33552 Eigenvalues --- 0.33606 0.33690 0.34002 0.34003 0.34009 Eigenvalues --- 0.34027 0.34090 0.34150 0.34193 0.34238 Eigenvalues --- 0.34335 0.34457 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.65983801D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.66256 0.51137 -0.17392 Iteration 1 RMS(Cart)= 0.00663208 RMS(Int)= 0.00005756 Iteration 2 RMS(Cart)= 0.00002431 RMS(Int)= 0.00005462 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005462 ClnCor: largest displacement from symmetrization is 5.78D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90290 -0.00014 0.00025 -0.00011 0.00010 2.90300 R2 2.90100 -0.00018 0.00004 -0.00046 -0.00042 2.90058 R3 2.07224 0.00019 0.00042 -0.00017 0.00024 2.07249 R4 2.07321 -0.00006 0.00008 -0.00023 -0.00015 2.07306 R5 2.90290 -0.00014 0.00025 -0.00011 0.00010 2.90300 R6 2.08013 -0.00004 0.00004 -0.00011 -0.00008 2.08005 R7 2.07316 -0.00001 -0.00001 -0.00001 -0.00002 2.07313 R8 2.90100 -0.00018 0.00004 -0.00046 -0.00042 2.90058 R9 2.07224 0.00019 0.00042 -0.00017 0.00024 2.07249 R10 2.07321 -0.00006 0.00008 -0.00023 -0.00015 2.07306 R11 2.90152 -0.00052 0.00073 -0.00347 -0.00269 2.89883 R12 2.08172 0.00036 -0.00082 0.00177 0.00095 2.08267 R13 2.07064 -0.00014 0.00042 -0.00082 -0.00040 2.07024 R14 2.90152 -0.00052 0.00073 -0.00347 -0.00269 2.89883 R15 3.84662 0.00114 -0.00516 0.01172 0.00656 3.85318 R16 2.88096 0.00055 0.00223 -0.00229 -0.00006 2.88090 R17 2.07064 -0.00014 0.00042 -0.00082 -0.00040 2.07024 R18 2.08172 0.00036 -0.00082 0.00177 0.00095 2.08267 R19 2.06757 -0.00011 0.00047 -0.00083 -0.00036 2.06721 R20 2.06757 -0.00011 0.00047 -0.00083 -0.00036 2.06721 R21 2.07517 0.00033 -0.00100 0.00191 0.00091 2.07608 A1 1.94723 0.00007 -0.00032 0.00003 -0.00032 1.94691 A2 1.91445 -0.00013 -0.00040 0.00009 -0.00028 1.91417 A3 1.92645 0.00010 0.00021 0.00040 0.00059 1.92704 A4 1.89949 0.00007 0.00012 -0.00004 0.00008 1.89957 A5 1.90860 -0.00014 0.00059 -0.00114 -0.00052 1.90808 A6 1.86563 0.00003 -0.00020 0.00068 0.00048 1.86611 A7 1.94469 -0.00020 0.00049 -0.00031 0.00018 1.94487 A8 1.90751 0.00007 -0.00020 -0.00002 -0.00023 1.90728 A9 1.92177 0.00005 -0.00001 0.00015 0.00015 1.92192 A10 1.90751 0.00007 -0.00020 -0.00002 -0.00023 1.90728 A11 1.92177 0.00005 -0.00001 0.00015 0.00015 1.92192 A12 1.85849 -0.00003 -0.00009 0.00007 -0.00002 1.85847 A13 1.94723 0.00007 -0.00032 0.00003 -0.00032 1.94691 A14 1.91445 -0.00013 -0.00040 0.00009 -0.00028 1.91417 A15 1.92645 0.00010 0.00021 0.00040 0.00059 1.92704 A16 1.89949 0.00007 0.00012 -0.00004 0.00008 1.89957 A17 1.90860 -0.00014 0.00059 -0.00114 -0.00052 1.90808 A18 1.86563 0.00003 -0.00020 0.00068 0.00048 1.86611 A19 1.98813 -0.00021 -0.00254 0.00037 -0.00210 1.98604 A20 1.90386 0.00005 0.00200 -0.00130 0.00066 1.90453 A21 1.93628 -0.00002 -0.00047 0.00038 -0.00011 1.93618 A22 1.85162 0.00026 -0.00058 0.00309 0.00251 1.85412 A23 1.91454 0.00001 0.00087 -0.00130 -0.00048 1.91406 A24 1.86337 -0.00008 0.00097 -0.00124 -0.00026 1.86311 A25 1.94813 0.00027 -0.00036 -0.00069 -0.00120 1.94693 A26 1.87469 -0.00023 -0.00332 0.00111 -0.00214 1.87255 A27 1.95959 -0.00017 0.00265 -0.00082 0.00152 1.96110 A28 1.87469 -0.00023 -0.00332 0.00111 -0.00214 1.87255 A29 1.95959 -0.00017 0.00265 -0.00082 0.00152 1.96110 A30 1.83965 0.00052 0.00174 0.00039 0.00227 1.84192 A31 1.98813 -0.00021 -0.00254 0.00037 -0.00210 1.98604 A32 1.93628 -0.00002 -0.00047 0.00038 -0.00011 1.93618 A33 1.90386 0.00005 0.00200 -0.00130 0.00066 1.90453 A34 1.91454 0.00001 0.00087 -0.00130 -0.00048 1.91406 A35 1.85162 0.00026 -0.00058 0.00309 0.00251 1.85412 A36 1.86337 -0.00008 0.00097 -0.00124 -0.00026 1.86311 A37 1.94173 -0.00004 0.00102 -0.00126 -0.00024 1.94149 A38 1.94173 -0.00004 0.00102 -0.00126 -0.00024 1.94149 A39 1.90561 0.00055 -0.00162 0.00379 0.00218 1.90779 A40 1.89106 0.00001 -0.00073 0.00089 0.00016 1.89122 A41 1.89118 -0.00026 0.00014 -0.00110 -0.00096 1.89022 A42 1.89118 -0.00026 0.00014 -0.00110 -0.00096 1.89022 D1 -0.95377 -0.00007 -0.00008 0.00230 0.00224 -0.95153 D2 1.15613 -0.00006 -0.00015 0.00206 0.00191 1.15804 D3 -3.09140 -0.00003 -0.00039 0.00222 0.00183 -3.08956 D4 1.15234 -0.00002 -0.00040 0.00233 0.00195 1.15429 D5 -3.02094 -0.00001 -0.00048 0.00209 0.00162 -3.01932 D6 -0.98528 0.00002 -0.00071 0.00225 0.00154 -0.98374 D7 -3.07962 -0.00000 -0.00076 0.00345 0.00271 -3.07690 D8 -0.96972 0.00001 -0.00084 0.00321 0.00238 -0.96734 D9 1.06594 0.00004 -0.00107 0.00337 0.00230 1.06825 D10 0.91661 0.00008 0.00256 0.00054 0.00315 0.91977 D11 3.08712 -0.00008 0.00142 -0.00062 0.00083 3.08795 D12 -1.14822 -0.00016 0.00353 -0.00270 0.00085 -1.14736 D13 -1.19823 0.00015 0.00318 0.00043 0.00365 -1.19458 D14 0.97227 -0.00001 0.00204 -0.00072 0.00133 0.97360 D15 3.02012 -0.00009 0.00416 -0.00280 0.00135 3.02148 D16 3.05274 0.00015 0.00302 0.00027 0.00333 3.05607 D17 -1.05994 -0.00001 0.00188 -0.00088 0.00101 -1.05893 D18 0.98791 -0.00009 0.00400 -0.00296 0.00103 0.98894 D19 0.95377 0.00007 0.00008 -0.00230 -0.00224 0.95153 D20 -1.15234 0.00002 0.00040 -0.00233 -0.00195 -1.15429 D21 3.07962 0.00000 0.00076 -0.00345 -0.00271 3.07690 D22 -1.15613 0.00006 0.00015 -0.00206 -0.00191 -1.15804 D23 3.02094 0.00001 0.00048 -0.00209 -0.00162 3.01932 D24 0.96972 -0.00001 0.00084 -0.00321 -0.00238 0.96734 D25 3.09140 0.00003 0.00039 -0.00222 -0.00183 3.08956 D26 0.98528 -0.00002 0.00071 -0.00225 -0.00154 0.98374 D27 -1.06594 -0.00004 0.00107 -0.00337 -0.00230 -1.06825 D28 -0.91661 -0.00008 -0.00256 -0.00054 -0.00315 -0.91977 D29 1.14822 0.00016 -0.00353 0.00270 -0.00085 1.14736 D30 -3.08712 0.00008 -0.00142 0.00062 -0.00083 -3.08795 D31 1.19823 -0.00015 -0.00318 -0.00043 -0.00365 1.19458 D32 -3.02012 0.00009 -0.00416 0.00280 -0.00135 -3.02148 D33 -0.97227 0.00001 -0.00204 0.00072 -0.00133 -0.97360 D34 -3.05274 -0.00015 -0.00302 -0.00027 -0.00333 -3.05607 D35 -0.98791 0.00009 -0.00400 0.00296 -0.00103 -0.98894 D36 1.05994 0.00001 -0.00188 0.00088 -0.00101 1.05893 D37 0.85824 0.00017 0.00647 0.00252 0.00897 0.86722 D38 -1.19239 0.00043 0.01266 0.00089 0.01354 -1.17885 D39 3.07628 0.00003 0.01103 0.00019 0.01127 3.08755 D40 -1.23628 0.00005 0.00590 0.00182 0.00769 -1.22859 D41 2.99628 0.00031 0.01209 0.00019 0.01225 3.00853 D42 0.98176 -0.00009 0.01046 -0.00050 0.00998 0.99174 D43 3.04037 0.00000 0.00464 0.00227 0.00689 3.04727 D44 0.98975 0.00026 0.01083 0.00064 0.01146 1.00120 D45 -1.02477 -0.00014 0.00920 -0.00006 0.00919 -1.01558 D46 -0.85824 -0.00017 -0.00647 -0.00252 -0.00897 -0.86722 D47 -3.04037 -0.00000 -0.00464 -0.00227 -0.00689 -3.04727 D48 1.23628 -0.00005 -0.00590 -0.00182 -0.00769 1.22859 D49 1.19239 -0.00043 -0.01266 -0.00089 -0.01354 1.17885 D50 -0.98975 -0.00026 -0.01083 -0.00064 -0.01146 -1.00120 D51 -2.99628 -0.00031 -0.01209 -0.00019 -0.01225 -3.00853 D52 -3.07628 -0.00003 -0.01103 -0.00019 -0.01127 -3.08755 D53 1.02477 0.00014 -0.00920 0.00006 -0.00919 1.01558 D54 -0.98176 0.00009 -0.01046 0.00050 -0.00998 -0.99174 D55 0.98049 -0.00003 -0.00169 0.00143 -0.00036 0.98013 D56 3.09080 -0.00006 -0.00124 0.00084 -0.00049 3.09030 D57 -1.10595 -0.00005 -0.00146 0.00114 -0.00043 -1.10638 D58 -3.09080 0.00006 0.00124 -0.00084 0.00049 -3.09030 D59 -0.98049 0.00003 0.00169 -0.00143 0.00036 -0.98013 D60 1.10595 0.00005 0.00146 -0.00114 0.00043 1.10638 D61 -1.05515 0.00002 -0.00023 0.00029 0.00007 -1.05509 D62 1.05515 -0.00002 0.00023 -0.00029 -0.00007 1.05509 D63 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001142 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.023278 0.001800 NO RMS Displacement 0.006638 0.001200 NO Predicted change in Energy=-2.653746D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002088 0.006193 -0.000625 2 6 0 0.000597 -0.006619 1.535520 3 6 0 1.431437 0.006193 2.094490 4 6 0 2.243782 1.183426 1.537535 5 6 0 2.235905 1.271171 0.006072 6 6 0 0.811310 1.183426 -0.556041 7 1 0 0.848060 1.152039 -1.650498 8 1 0 0.313251 2.127582 -0.281940 9 35 0 3.265790 -0.341394 -0.698598 10 6 0 2.988376 2.492987 -0.508785 11 1 0 4.017451 2.509873 -0.138133 12 1 0 3.015679 2.509873 -1.602235 13 1 0 2.481879 3.404201 -0.162229 14 1 0 1.807876 2.127582 1.902475 15 1 0 3.277218 1.152039 1.899748 16 1 0 1.938851 -0.929919 1.831805 17 1 0 1.413771 0.063288 3.189878 18 1 0 -0.542712 0.875538 1.907264 19 1 0 -0.541574 -0.885233 1.906485 20 1 0 0.426566 -0.929919 -0.378419 21 1 0 -1.029478 0.063288 -0.380963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536201 0.000000 3 C 2.538603 1.536201 0.000000 4 C 2.965763 2.539309 1.534921 0.000000 5 C 2.570765 2.994756 2.570765 1.533995 0.000000 6 C 1.534921 2.539309 2.965763 2.536738 1.533995 7 H 2.181238 3.494481 3.959575 3.480314 2.164378 8 H 2.163069 2.820590 3.376100 2.815825 2.124380 9 Br 3.359615 3.970497 3.359615 2.893073 2.039017 10 C 3.922403 4.399322 3.922403 2.541022 1.524507 11 H 4.737512 5.026824 4.235622 2.777269 2.174645 12 H 4.235622 5.026824 4.737512 3.494774 2.174645 13 H 4.212205 4.546736 4.212205 2.806729 2.153751 14 H 3.376100 2.820590 2.163069 1.102100 2.124380 15 H 3.959575 3.494481 2.181238 1.095524 2.164378 16 H 2.828666 2.167279 1.096712 2.155413 2.875124 17 H 3.491021 2.176889 1.097016 2.161912 3.503071 18 H 2.165197 1.100717 2.165197 2.827728 3.389951 19 H 2.173190 1.097054 2.173190 3.489081 3.997004 20 H 1.096712 2.167279 2.828666 3.382216 2.875124 21 H 1.097016 2.176889 3.491021 3.955955 3.503071 6 7 8 9 10 6 C 0.000000 7 H 1.095524 0.000000 8 H 1.102100 1.763705 0.000000 9 Br 2.893073 2.996978 3.871297 0.000000 10 C 2.541022 2.771750 2.709478 2.854243 0.000000 11 H 3.494774 3.765103 3.726651 3.001473 1.093922 12 H 2.777269 2.558245 3.031905 3.001473 1.093922 13 H 2.806729 3.155399 2.519333 3.864155 1.098613 14 H 2.815825 3.807433 2.646805 3.871297 2.709478 15 H 3.480314 4.301751 3.807433 2.996978 2.771750 16 H 3.382216 4.201287 4.056945 2.917203 4.277400 17 H 3.955955 4.993461 4.186403 4.325967 4.697118 18 H 2.827728 3.829931 2.663250 4.772434 4.574059 19 H 3.489081 4.328244 3.820600 4.645238 5.450361 20 H 2.155413 2.475963 3.061120 2.917203 4.277400 21 H 2.161912 2.514408 2.464556 4.325967 4.697118 11 12 13 14 15 11 H 0.000000 12 H 1.774019 0.000000 13 H 1.777184 1.777184 0.000000 14 H 3.031905 3.726651 2.519333 0.000000 15 H 2.558245 3.765103 3.155399 1.763705 0.000000 16 H 4.475869 4.978390 4.801630 3.061120 2.475963 17 H 4.882682 5.613932 4.851719 2.464556 2.514408 18 H 5.258307 5.258307 4.452538 2.663250 3.829931 19 H 6.040854 6.040854 5.640930 3.820600 4.328244 20 H 4.978390 4.475869 4.801630 4.056945 4.201287 21 H 5.613932 4.882682 4.851719 4.186403 4.993461 16 17 18 19 20 16 H 0.000000 17 H 1.762535 0.000000 18 H 3.069775 2.476423 0.000000 19 H 2.481951 2.523918 1.760771 0.000000 20 H 2.678077 3.833246 3.069775 2.481951 0.000000 21 H 3.833246 4.326704 2.476423 2.523918 1.762535 21 21 H 0.000000 Stoichiometry C7H13Br Framework group CS[SG(C3H3Br),X(C4H10)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.029821 1.405663 1.269301 2 6 0 -1.685203 1.970696 0.000000 3 6 0 -1.029821 1.405663 -1.269301 4 6 0 -1.029821 -0.129258 -1.268369 5 6 0 -0.427836 -0.747316 0.000000 6 6 0 -1.029821 -0.129258 1.268369 7 1 0 -0.512410 -0.521229 2.150875 8 1 0 -2.069647 -0.490307 1.323402 9 35 0 1.564014 -0.311284 -0.000000 10 6 0 -0.512576 -2.269466 -0.000000 11 1 0 -0.032557 -2.693094 -0.887009 12 1 0 -0.032557 -2.693094 0.887009 13 1 0 -1.567985 -2.574529 0.000000 14 1 0 -2.069647 -0.490307 -1.323402 15 1 0 -0.512410 -0.521229 -2.150875 16 1 0 0.005821 1.759725 -1.339039 17 1 0 -1.552051 1.768147 -2.163352 18 1 0 -2.756176 1.716543 0.000000 19 1 0 -1.625256 3.066111 0.000000 20 1 0 0.005821 1.759725 1.339039 21 1 0 -1.552051 1.768147 2.163352 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9627105 1.0627771 0.9654116 Standard basis: 6-31G(d) (6D, 7F) There are 101 symmetry adapted cartesian basis functions of A' symmetry. There are 60 symmetry adapted cartesian basis functions of A" symmetry. There are 101 symmetry adapted basis functions of A' symmetry. There are 60 symmetry adapted basis functions of A" symmetry. 161 basis functions, 331 primitive gaussians, 161 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 647.3875841725 Hartrees. NAtoms= 21 NActive= 21 NUniq= 14 SFac= 2.25D+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= 161 RedAO= T EigKep= 7.34D-04 NBF= 101 60 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 101 60 Initial guess from the checkpoint file: "/scratch/webmo-13362/510021/Gau-15798.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999992 0.000000 -0.000000 -0.003925 Ang= -0.45 deg. Initial guess 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') 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') ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2846.30830370 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0066 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000091422 -0.000044859 -0.000042360 2 6 -0.000020827 0.000042098 0.000014250 3 6 0.000006365 -0.000044859 0.000100558 4 6 -0.000039044 0.000061579 -0.000119701 5 6 -0.000096115 -0.000046319 0.000065764 6 6 0.000097427 0.000061579 0.000079754 7 1 -0.000080583 0.000026103 -0.000057400 8 1 -0.000104556 0.000001388 -0.000043301 9 35 0.000265193 -0.000374339 -0.000181451 10 6 -0.000003337 0.000109194 0.000002283 11 1 0.000022071 0.000062463 0.000022174 12 1 -0.000012673 0.000062463 -0.000028605 13 1 0.000062239 0.000079496 -0.000042585 14 1 0.000002485 0.000001388 0.000113140 15 1 0.000024310 0.000026103 0.000095903 16 1 -0.000020720 -0.000015119 0.000021122 17 1 0.000002461 0.000005786 -0.000005623 18 1 0.000002599 -0.000007856 -0.000001778 19 1 0.000005187 0.000003044 -0.000003549 20 1 -0.000027193 -0.000015119 0.000011661 21 1 0.000006132 0.000005786 -0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374339 RMS 0.000080460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000492652 RMS 0.000065195 Search for a local minimum. Step number 5 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.22D-05 DEPred=-2.65D-05 R= 8.36D-01 TightC=F SS= 1.41D+00 RLast= 4.69D-02 DXNew= 9.1925D-01 1.4075D-01 Trust test= 8.36D-01 RLast= 4.69D-02 DXMaxT set to 5.47D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00409 0.00459 0.00509 0.00688 0.01803 Eigenvalues --- 0.02059 0.03254 0.03701 0.03864 0.04123 Eigenvalues --- 0.04764 0.04810 0.05044 0.05418 0.05511 Eigenvalues --- 0.05724 0.05735 0.06281 0.07112 0.08108 Eigenvalues --- 0.08114 0.08116 0.08185 0.08440 0.08523 Eigenvalues --- 0.08754 0.08913 0.12073 0.12196 0.14757 Eigenvalues --- 0.15424 0.15996 0.16000 0.16827 0.17521 Eigenvalues --- 0.18457 0.22006 0.27444 0.27578 0.27731 Eigenvalues --- 0.28836 0.28893 0.29852 0.30221 0.33552 Eigenvalues --- 0.33601 0.33610 0.34002 0.34003 0.34008 Eigenvalues --- 0.34022 0.34027 0.34150 0.34170 0.34286 Eigenvalues --- 0.34335 0.34561 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-3.06894548D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03805 0.01105 -0.06061 0.01152 Iteration 1 RMS(Cart)= 0.00085572 RMS(Int)= 0.00000316 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000315 ClnCor: largest displacement from symmetrization is 9.97D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90300 0.00005 -0.00003 0.00012 0.00009 2.90309 R2 2.90058 0.00008 -0.00001 0.00028 0.00027 2.90085 R3 2.07249 -0.00000 -0.00005 0.00007 0.00002 2.07251 R4 2.07306 -0.00001 -0.00001 -0.00001 -0.00002 2.07304 R5 2.90300 0.00005 -0.00003 0.00012 0.00009 2.90309 R6 2.08005 -0.00001 -0.00000 -0.00002 -0.00003 2.08003 R7 2.07313 -0.00001 -0.00000 -0.00002 -0.00002 2.07311 R8 2.90058 0.00008 -0.00001 0.00028 0.00027 2.90085 R9 2.07249 -0.00000 -0.00005 0.00007 0.00002 2.07251 R10 2.07306 -0.00001 -0.00001 -0.00001 -0.00002 2.07304 R11 2.89883 0.00016 -0.00035 0.00061 0.00026 2.89909 R12 2.08267 0.00004 0.00013 0.00003 0.00016 2.08283 R13 2.07024 0.00005 -0.00007 0.00021 0.00014 2.07038 R14 2.89883 0.00016 -0.00035 0.00061 0.00026 2.89909 R15 3.85318 0.00049 0.00127 0.00200 0.00327 3.85645 R16 2.88090 0.00030 -0.00043 0.00133 0.00090 2.88180 R17 2.07024 0.00005 -0.00007 0.00021 0.00014 2.07038 R18 2.08267 0.00004 0.00013 0.00003 0.00016 2.08283 R19 2.06721 0.00003 -0.00007 0.00015 0.00007 2.06729 R20 2.06721 0.00003 -0.00007 0.00015 0.00007 2.06729 R21 2.07608 0.00002 0.00014 -0.00005 0.00010 2.07618 A1 1.94691 -0.00003 0.00005 -0.00023 -0.00018 1.94673 A2 1.91417 -0.00000 0.00003 -0.00005 -0.00003 1.91414 A3 1.92704 0.00001 0.00000 -0.00000 -0.00000 1.92704 A4 1.89957 0.00004 -0.00006 0.00043 0.00037 1.89993 A5 1.90808 -0.00000 -0.00007 -0.00007 -0.00015 1.90793 A6 1.86611 -0.00001 0.00006 -0.00006 -0.00000 1.86611 A7 1.94487 0.00006 -0.00006 0.00009 0.00003 1.94490 A8 1.90728 -0.00002 0.00004 0.00002 0.00006 1.90734 A9 1.92192 -0.00002 -0.00001 -0.00006 -0.00007 1.92184 A10 1.90728 -0.00002 0.00004 0.00002 0.00006 1.90734 A11 1.92192 -0.00002 -0.00001 -0.00006 -0.00007 1.92184 A12 1.85847 0.00001 0.00001 -0.00001 -0.00000 1.85846 A13 1.94691 -0.00003 0.00005 -0.00023 -0.00018 1.94673 A14 1.91417 -0.00000 0.00003 -0.00005 -0.00003 1.91414 A15 1.92704 0.00001 0.00000 -0.00000 -0.00000 1.92704 A16 1.89957 0.00004 -0.00006 0.00043 0.00037 1.89993 A17 1.90808 -0.00000 -0.00007 -0.00007 -0.00015 1.90793 A18 1.86611 -0.00001 0.00006 -0.00006 -0.00000 1.86611 A19 1.98604 0.00003 0.00025 0.00021 0.00046 1.98649 A20 1.90453 -0.00008 -0.00017 -0.00056 -0.00073 1.90380 A21 1.93618 -0.00002 0.00007 -0.00029 -0.00022 1.93596 A22 1.85412 0.00006 -0.00001 0.00049 0.00048 1.85460 A23 1.91406 0.00003 -0.00006 0.00074 0.00068 1.91475 A24 1.86311 -0.00002 -0.00011 -0.00063 -0.00074 1.86237 A25 1.94693 -0.00006 0.00026 -0.00023 0.00003 1.94696 A26 1.87255 0.00003 0.00004 -0.00019 -0.00015 1.87239 A27 1.96110 0.00000 0.00003 0.00006 0.00011 1.96121 A28 1.87255 0.00003 0.00004 -0.00019 -0.00015 1.87239 A29 1.96110 0.00000 0.00003 0.00006 0.00011 1.96121 A30 1.84192 0.00000 -0.00048 0.00051 0.00002 1.84194 A31 1.98604 0.00003 0.00025 0.00021 0.00046 1.98649 A32 1.93618 -0.00002 0.00007 -0.00029 -0.00022 1.93596 A33 1.90453 -0.00008 -0.00017 -0.00056 -0.00073 1.90380 A34 1.91406 0.00003 -0.00006 0.00074 0.00068 1.91475 A35 1.85412 0.00006 -0.00001 0.00049 0.00048 1.85460 A36 1.86311 -0.00002 -0.00011 -0.00063 -0.00074 1.86237 A37 1.94149 0.00004 -0.00008 0.00045 0.00037 1.94187 A38 1.94149 0.00004 -0.00008 0.00045 0.00037 1.94187 A39 1.90779 0.00013 0.00011 0.00052 0.00063 1.90842 A40 1.89122 -0.00002 0.00011 -0.00010 0.00001 1.89122 A41 1.89022 -0.00009 -0.00003 -0.00069 -0.00073 1.88949 A42 1.89022 -0.00009 -0.00003 -0.00069 -0.00073 1.88949 D1 -0.95153 -0.00002 0.00006 -0.00052 -0.00046 -0.95198 D2 1.15804 -0.00001 0.00010 -0.00043 -0.00032 1.15772 D3 -3.08956 -0.00002 0.00013 -0.00046 -0.00034 -3.08990 D4 1.15429 0.00001 0.00003 -0.00016 -0.00013 1.15416 D5 -3.01932 0.00001 0.00007 -0.00007 0.00001 -3.01932 D6 -0.98374 0.00001 0.00010 -0.00010 -0.00001 -0.98375 D7 -3.07690 0.00000 0.00013 -0.00027 -0.00015 -3.07705 D8 -0.96734 0.00001 0.00016 -0.00018 -0.00001 -0.96735 D9 1.06825 0.00000 0.00019 -0.00021 -0.00002 1.06822 D10 0.91977 0.00000 -0.00041 0.00008 -0.00034 0.91943 D11 3.08795 0.00005 -0.00024 0.00099 0.00075 3.08870 D12 -1.14736 -0.00004 -0.00044 -0.00029 -0.00073 -1.14809 D13 -1.19458 0.00000 -0.00043 -0.00000 -0.00044 -1.19501 D14 0.97360 0.00005 -0.00026 0.00091 0.00065 0.97425 D15 3.02148 -0.00004 -0.00046 -0.00037 -0.00083 3.02065 D16 3.05607 -0.00001 -0.00043 -0.00013 -0.00056 3.05551 D17 -1.05893 0.00004 -0.00026 0.00079 0.00053 -1.05840 D18 0.98894 -0.00005 -0.00046 -0.00049 -0.00095 0.98799 D19 0.95153 0.00002 -0.00006 0.00052 0.00046 0.95198 D20 -1.15429 -0.00001 -0.00003 0.00016 0.00013 -1.15416 D21 3.07690 -0.00000 -0.00013 0.00027 0.00015 3.07705 D22 -1.15804 0.00001 -0.00010 0.00043 0.00032 -1.15772 D23 3.01932 -0.00001 -0.00007 0.00007 -0.00001 3.01932 D24 0.96734 -0.00001 -0.00016 0.00018 0.00001 0.96735 D25 3.08956 0.00002 -0.00013 0.00046 0.00034 3.08990 D26 0.98374 -0.00001 -0.00010 0.00010 0.00001 0.98375 D27 -1.06825 -0.00000 -0.00019 0.00021 0.00002 -1.06822 D28 -0.91977 -0.00000 0.00041 -0.00008 0.00034 -0.91943 D29 1.14736 0.00004 0.00044 0.00029 0.00073 1.14809 D30 -3.08795 -0.00005 0.00024 -0.00099 -0.00075 -3.08870 D31 1.19458 -0.00000 0.00043 0.00000 0.00044 1.19501 D32 -3.02148 0.00004 0.00046 0.00037 0.00083 -3.02065 D33 -0.97360 -0.00005 0.00026 -0.00091 -0.00065 -0.97425 D34 -3.05607 0.00001 0.00043 0.00013 0.00056 -3.05551 D35 -0.98894 0.00005 0.00046 0.00049 0.00095 -0.98799 D36 1.05893 -0.00004 0.00026 -0.00079 -0.00053 1.05840 D37 0.86722 -0.00001 -0.00080 -0.00040 -0.00120 0.86601 D38 -1.17885 -0.00003 -0.00102 0.00008 -0.00094 -1.17979 D39 3.08755 -0.00005 -0.00048 -0.00045 -0.00093 3.08662 D40 -1.22859 0.00003 -0.00073 -0.00016 -0.00089 -1.22948 D41 3.00853 0.00001 -0.00095 0.00032 -0.00063 3.00790 D42 0.99174 -0.00002 -0.00041 -0.00022 -0.00062 0.99112 D43 3.04727 0.00001 -0.00056 -0.00005 -0.00061 3.04666 D44 1.00120 -0.00001 -0.00078 0.00043 -0.00035 1.00085 D45 -1.01558 -0.00003 -0.00024 -0.00010 -0.00034 -1.01593 D46 -0.86722 0.00001 0.00080 0.00040 0.00120 -0.86601 D47 -3.04727 -0.00001 0.00056 0.00005 0.00061 -3.04666 D48 1.22859 -0.00003 0.00073 0.00016 0.00089 1.22948 D49 1.17885 0.00003 0.00102 -0.00008 0.00094 1.17979 D50 -1.00120 0.00001 0.00078 -0.00043 0.00035 -1.00085 D51 -3.00853 -0.00001 0.00095 -0.00032 0.00063 -3.00790 D52 -3.08755 0.00005 0.00048 0.00045 0.00093 -3.08662 D53 1.01558 0.00003 0.00024 0.00010 0.00034 1.01593 D54 -0.99174 0.00002 0.00041 0.00022 0.00062 -0.99112 D55 0.98013 0.00003 -0.00024 -0.00014 -0.00037 0.97975 D56 3.09030 0.00005 -0.00021 0.00035 0.00015 3.09045 D57 -1.10638 0.00004 -0.00023 0.00011 -0.00011 -1.10649 D58 -3.09030 -0.00005 0.00021 -0.00035 -0.00015 -3.09045 D59 -0.98013 -0.00003 0.00024 0.00014 0.00037 -0.97975 D60 1.10638 -0.00004 0.00023 -0.00011 0.00011 1.10649 D61 -1.05509 -0.00001 -0.00001 -0.00025 -0.00026 -1.05535 D62 1.05509 0.00001 0.00001 0.00025 0.00026 1.05535 D63 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000493 0.000450 NO RMS Force 0.000065 0.000300 YES Maximum Displacement 0.003400 0.001800 NO RMS Displacement 0.000856 0.001200 YES Predicted change in Energy=-1.532833D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002303 0.005857 -0.000543 2 6 0 0.000396 -0.006187 1.535658 3 6 0 1.431283 0.005857 2.094661 4 6 0 2.244159 1.182779 1.537429 5 6 0 2.236203 1.271183 0.005868 6 6 0 0.811546 1.182779 -0.556354 7 1 0 0.847617 1.151218 -1.650905 8 1 0 0.312704 2.126801 -0.282878 9 35 0 3.267589 -0.342162 -0.699829 10 6 0 2.988415 2.493829 -0.508812 11 1 0 4.017508 2.511516 -0.138131 12 1 0 3.015699 2.511516 -1.602289 13 1 0 2.482002 3.405173 -0.162313 14 1 0 1.808553 2.126800 1.903324 15 1 0 3.277436 1.151218 1.900308 16 1 0 1.938040 -0.930720 1.832323 17 1 0 1.413641 0.063363 3.190014 18 1 0 -0.542362 0.876450 1.907025 19 1 0 -0.542314 -0.884297 1.906992 20 1 0 0.425790 -0.930720 -0.377851 21 1 0 -1.029652 0.063363 -0.380891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536251 0.000000 3 C 2.538710 1.536251 0.000000 4 C 2.965990 2.539315 1.535063 0.000000 5 C 2.571381 2.995124 2.571381 1.534131 0.000000 6 C 1.535063 2.539315 2.965990 2.536988 1.534131 7 H 2.181263 3.494503 3.960023 3.480920 2.165054 8 H 2.162717 2.820327 3.376731 2.816952 2.124925 9 Br 3.361891 3.973013 3.361891 2.894508 2.040746 10 C 3.923357 4.399795 3.923357 2.541628 1.524985 11 H 4.738791 5.027682 4.237009 2.778095 2.175364 12 H 4.237009 5.027682 4.738791 3.495518 2.175364 13 H 4.213465 4.547400 4.213465 2.807976 2.154673 14 H 3.376731 2.820327 2.162717 1.102184 2.124925 15 H 3.960023 3.494503 2.181263 1.095600 2.165054 16 H 2.828693 2.167311 1.096723 2.155817 2.876320 17 H 3.491112 2.176923 1.097003 2.161918 3.503459 18 H 2.165274 1.100703 2.165274 2.827568 3.389784 19 H 2.173173 1.097042 2.173173 3.489100 3.997566 20 H 1.096723 2.167311 2.828693 3.382550 2.876320 21 H 1.097003 2.176923 3.491112 3.956120 3.503459 6 7 8 9 10 6 C 0.000000 7 H 1.095600 0.000000 8 H 1.102184 1.763346 0.000000 9 Br 2.894508 2.998499 3.873108 0.000000 10 C 2.541628 2.773084 2.710200 2.856093 0.000000 11 H 3.495518 3.766577 3.727537 3.003557 1.093960 12 H 2.778095 2.559952 3.032331 3.003557 1.093960 13 H 2.807976 3.157124 2.520838 3.866340 1.098665 14 H 2.816952 3.808898 2.648971 3.873108 2.710200 15 H 3.480920 4.302922 3.808898 2.998499 2.773084 16 H 3.382550 4.201948 4.057613 2.919914 4.279221 17 H 3.956120 4.993827 4.186982 4.328100 4.697700 18 H 2.827568 3.829674 2.662741 4.774561 4.573682 19 H 3.489100 4.328263 3.820118 4.648096 5.451045 20 H 2.155817 2.476504 3.061085 2.919914 4.279221 21 H 2.161918 2.514061 2.463595 4.328100 4.697700 11 12 13 14 15 11 H 0.000000 12 H 1.774086 0.000000 13 H 1.776791 1.776791 0.000000 14 H 3.032331 3.727537 2.520838 0.000000 15 H 2.559952 3.766577 3.157124 1.763346 0.000000 16 H 4.478378 4.980652 4.803585 3.061085 2.476504 17 H 4.883659 5.614820 4.852544 2.463595 2.514061 18 H 5.258186 5.258186 4.452345 2.662741 3.829674 19 H 6.042024 6.042024 5.641637 3.820118 4.328263 20 H 4.980652 4.478378 4.803585 4.057613 4.201948 21 H 5.614820 4.883659 4.852544 4.186982 4.993827 16 17 18 19 20 16 H 0.000000 17 H 1.762532 0.000000 18 H 3.069827 2.476513 0.000000 19 H 2.481912 2.523879 1.760747 0.000000 20 H 2.678015 3.833237 3.069827 2.481912 0.000000 21 H 3.833237 4.326782 2.476513 2.523879 1.762532 21 21 H 0.000000 Stoichiometry C7H13Br Framework group CS[SG(C3H3Br),X(C4H10)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.030037 1.406798 1.269355 2 6 0 -1.685686 1.971536 -0.000000 3 6 0 -1.030037 1.406798 -1.269355 4 6 0 -1.030037 -0.128265 -1.268494 5 6 0 -0.428748 -0.747080 -0.000000 6 6 0 -1.030037 -0.128265 1.268494 7 1 0 -0.513071 -0.519998 2.151461 8 1 0 -2.070156 -0.488579 1.324485 9 35 0 1.565183 -0.312471 0.000000 10 6 0 -0.514912 -2.269629 -0.000000 11 1 0 -0.035589 -2.694075 -0.887043 12 1 0 -0.035589 -2.694075 0.887043 13 1 0 -1.570458 -2.574404 -0.000000 14 1 0 -2.070156 -0.488579 -1.324485 15 1 0 -0.513071 -0.519998 -2.151461 16 1 0 0.005489 1.761248 -1.339008 17 1 0 -1.552346 1.769165 -2.163391 18 1 0 -2.756564 1.717044 -0.000000 19 1 0 -1.626094 3.066958 -0.000000 20 1 0 0.005489 1.761248 1.339008 21 1 0 -1.552346 1.769165 2.163391 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9618793 1.0616230 0.9643395 Standard basis: 6-31G(d) (6D, 7F) There are 101 symmetry adapted cartesian basis functions of A' symmetry. There are 60 symmetry adapted cartesian basis functions of A" symmetry. There are 101 symmetry adapted basis functions of A' symmetry. There are 60 symmetry adapted basis functions of A" symmetry. 161 basis functions, 331 primitive gaussians, 161 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 647.1361980611 Hartrees. NAtoms= 21 NActive= 21 NUniq= 14 SFac= 2.25D+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= 161 RedAO= T EigKep= 7.34D-04 NBF= 101 60 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 101 60 Initial guess from the checkpoint file: "/scratch/webmo-13362/510021/Gau-15798.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000254 Ang= 0.03 deg. Initial guess 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') 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') Requested convergence on RMS density matrix=1.00D-08 within 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) = -2846.30830528 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0066 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000007256 -0.000016285 0.000002911 2 6 -0.000007192 -0.000003366 0.000004921 3 6 -0.000000084 -0.000016285 -0.000007818 4 6 -0.000017376 0.000059744 -0.000020029 5 6 0.000021556 -0.000032788 -0.000014749 6 6 0.000012374 0.000059744 0.000023451 7 1 0.000008450 0.000000249 -0.000005670 8 1 -0.000004247 -0.000004755 -0.000001580 9 35 0.000027782 -0.000029031 -0.000019009 10 6 -0.000036258 0.000011360 0.000024809 11 1 0.000000443 -0.000015308 0.000011614 12 1 -0.000010665 -0.000015308 -0.000004620 13 1 -0.000007327 -0.000008406 0.000005013 14 1 -0.000000066 -0.000004755 0.000004531 15 1 0.000008346 0.000000249 -0.000005822 16 1 -0.000006843 0.000001093 0.000001627 17 1 0.000004783 0.000007646 -0.000001567 18 1 0.000003642 0.000000563 -0.000002492 19 1 -0.000003772 -0.000003099 0.000002581 20 1 -0.000003995 0.000001093 0.000005789 21 1 0.000003193 0.000007646 -0.000003890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059744 RMS 0.000016222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061012 RMS 0.000010347 Search for a local minimum. Step number 6 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.58D-06 DEPred=-1.53D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 6.20D-03 DXNew= 9.1925D-01 1.8592D-02 Trust test= 1.03D+00 RLast= 6.20D-03 DXMaxT set to 5.47D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00409 0.00459 0.00510 0.00687 0.01802 Eigenvalues --- 0.02069 0.03411 0.03699 0.03833 0.04122 Eigenvalues --- 0.04763 0.04797 0.05021 0.05417 0.05494 Eigenvalues --- 0.05730 0.05732 0.06282 0.07112 0.08108 Eigenvalues --- 0.08113 0.08121 0.08157 0.08445 0.08453 Eigenvalues --- 0.08791 0.08918 0.12072 0.12182 0.14043 Eigenvalues --- 0.14760 0.16000 0.16312 0.16427 0.16868 Eigenvalues --- 0.18457 0.22015 0.27492 0.27579 0.27731 Eigenvalues --- 0.28836 0.28869 0.30021 0.31705 0.33552 Eigenvalues --- 0.33603 0.33618 0.33996 0.34003 0.34004 Eigenvalues --- 0.34026 0.34027 0.34150 0.34186 0.34288 Eigenvalues --- 0.34335 0.34643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-9.39812299D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98022 0.03460 -0.01208 -0.00913 0.00639 Iteration 1 RMS(Cart)= 0.00014091 RMS(Int)= 0.00000223 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000223 ClnCor: largest displacement from symmetrization is 4.42D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90309 0.00000 -0.00001 0.00002 0.00001 2.90311 R2 2.90085 0.00001 -0.00001 0.00006 0.00004 2.90089 R3 2.07251 -0.00000 -0.00000 -0.00001 -0.00001 2.07250 R4 2.07304 -0.00000 -0.00000 0.00000 -0.00000 2.07303 R5 2.90309 0.00000 -0.00001 0.00002 0.00001 2.90311 R6 2.08003 -0.00000 -0.00000 -0.00000 -0.00001 2.08002 R7 2.07311 0.00001 0.00000 0.00001 0.00001 2.07312 R8 2.90085 0.00001 -0.00001 0.00006 0.00004 2.90089 R9 2.07251 -0.00000 -0.00000 -0.00001 -0.00001 2.07250 R10 2.07304 -0.00000 -0.00000 0.00000 -0.00000 2.07303 R11 2.89909 -0.00003 -0.00000 -0.00009 -0.00010 2.89899 R12 2.08283 -0.00000 0.00003 -0.00004 -0.00001 2.08281 R13 2.07038 0.00001 -0.00002 0.00004 0.00003 2.07041 R14 2.89909 -0.00003 -0.00000 -0.00009 -0.00010 2.89899 R15 3.85645 0.00004 -0.00002 0.00020 0.00018 3.85663 R16 2.88180 -0.00006 0.00000 -0.00017 -0.00016 2.88164 R17 2.07038 0.00001 -0.00002 0.00004 0.00003 2.07041 R18 2.08283 -0.00000 0.00003 -0.00004 -0.00001 2.08281 R19 2.06729 0.00000 -0.00001 0.00003 0.00002 2.06730 R20 2.06729 0.00000 -0.00001 0.00003 0.00002 2.06730 R21 2.07618 -0.00000 0.00003 -0.00005 -0.00002 2.07616 A1 1.94673 -0.00000 -0.00000 -0.00002 -0.00002 1.94672 A2 1.91414 -0.00000 0.00001 -0.00002 -0.00001 1.91413 A3 1.92704 0.00000 0.00000 0.00002 0.00002 1.92707 A4 1.89993 0.00001 0.00001 0.00006 0.00008 1.90001 A5 1.90793 -0.00001 -0.00002 -0.00006 -0.00008 1.90784 A6 1.86611 0.00000 0.00000 0.00002 0.00002 1.86613 A7 1.94490 -0.00001 -0.00000 -0.00005 -0.00005 1.94485 A8 1.90734 0.00000 -0.00001 -0.00001 -0.00002 1.90732 A9 1.92184 0.00000 0.00001 0.00003 0.00004 1.92189 A10 1.90734 0.00000 -0.00001 -0.00001 -0.00002 1.90732 A11 1.92184 0.00000 0.00001 0.00003 0.00004 1.92189 A12 1.85846 -0.00000 0.00000 0.00002 0.00002 1.85848 A13 1.94673 -0.00000 -0.00000 -0.00002 -0.00002 1.94672 A14 1.91414 -0.00000 0.00001 -0.00002 -0.00001 1.91413 A15 1.92704 0.00000 0.00000 0.00002 0.00002 1.92707 A16 1.89993 0.00001 0.00001 0.00006 0.00008 1.90001 A17 1.90793 -0.00001 -0.00002 -0.00006 -0.00008 1.90784 A18 1.86611 0.00000 0.00000 0.00002 0.00002 1.86613 A19 1.98649 -0.00000 -0.00001 -0.00003 -0.00004 1.98646 A20 1.90380 -0.00000 -0.00003 0.00001 -0.00001 1.90378 A21 1.93596 0.00001 0.00000 0.00002 0.00003 1.93598 A22 1.85460 0.00001 0.00010 -0.00004 0.00006 1.85466 A23 1.91475 -0.00001 -0.00006 0.00002 -0.00004 1.91471 A24 1.86237 -0.00000 -0.00001 0.00002 0.00001 1.86238 A25 1.94696 0.00001 -0.00011 0.00005 -0.00005 1.94691 A26 1.87239 0.00001 0.00013 0.00004 0.00016 1.87256 A27 1.96121 -0.00001 -0.00013 -0.00004 -0.00016 1.96106 A28 1.87239 0.00001 0.00013 0.00004 0.00016 1.87256 A29 1.96121 -0.00001 -0.00013 -0.00004 -0.00016 1.96106 A30 1.84194 0.00001 0.00013 -0.00004 0.00008 1.84202 A31 1.98649 -0.00000 -0.00001 -0.00003 -0.00004 1.98646 A32 1.93596 0.00001 0.00000 0.00002 0.00003 1.93598 A33 1.90380 -0.00000 -0.00003 0.00001 -0.00001 1.90378 A34 1.91475 -0.00001 -0.00006 0.00002 -0.00004 1.91471 A35 1.85460 0.00001 0.00010 -0.00004 0.00006 1.85466 A36 1.86237 -0.00000 -0.00001 0.00002 0.00001 1.86238 A37 1.94187 -0.00002 -0.00005 -0.00005 -0.00010 1.94177 A38 1.94187 -0.00002 -0.00005 -0.00005 -0.00010 1.94177 A39 1.90842 -0.00001 0.00011 -0.00018 -0.00007 1.90835 A40 1.89122 0.00002 0.00001 0.00010 0.00011 1.89133 A41 1.88949 0.00002 -0.00001 0.00009 0.00008 1.88957 A42 1.88949 0.00002 -0.00001 0.00009 0.00008 1.88957 D1 -0.95198 -0.00000 0.00005 -0.00006 -0.00001 -0.95199 D2 1.15772 -0.00001 0.00003 -0.00012 -0.00009 1.15763 D3 -3.08990 -0.00000 0.00004 -0.00009 -0.00005 -3.08995 D4 1.15416 0.00000 0.00007 -0.00000 0.00007 1.15423 D5 -3.01932 -0.00000 0.00005 -0.00006 -0.00001 -3.01933 D6 -0.98375 0.00000 0.00005 -0.00003 0.00002 -0.98373 D7 -3.07705 0.00001 0.00008 0.00002 0.00010 -3.07695 D8 -0.96735 0.00000 0.00006 -0.00004 0.00002 -0.96733 D9 1.06822 0.00000 0.00006 -0.00001 0.00005 1.06827 D10 0.91943 0.00001 0.00009 0.00004 0.00013 0.91956 D11 3.08870 -0.00000 0.00001 0.00006 0.00006 3.08876 D12 -1.14809 0.00000 -0.00002 0.00010 0.00008 -1.14801 D13 -1.19501 0.00001 0.00008 0.00003 0.00011 -1.19491 D14 0.97425 -0.00000 -0.00000 0.00005 0.00004 0.97430 D15 3.02065 0.00000 -0.00003 0.00009 0.00006 3.02071 D16 3.05551 0.00001 0.00008 0.00001 0.00009 3.05560 D17 -1.05840 -0.00000 -0.00000 0.00003 0.00002 -1.05838 D18 0.98799 -0.00000 -0.00003 0.00007 0.00004 0.98803 D19 0.95198 0.00000 -0.00005 0.00006 0.00001 0.95199 D20 -1.15416 -0.00000 -0.00007 0.00000 -0.00007 -1.15423 D21 3.07705 -0.00001 -0.00008 -0.00002 -0.00010 3.07695 D22 -1.15772 0.00001 -0.00003 0.00012 0.00009 -1.15763 D23 3.01932 0.00000 -0.00005 0.00006 0.00001 3.01933 D24 0.96735 -0.00000 -0.00006 0.00004 -0.00002 0.96733 D25 3.08990 0.00000 -0.00004 0.00009 0.00005 3.08995 D26 0.98375 -0.00000 -0.00005 0.00003 -0.00002 0.98373 D27 -1.06822 -0.00000 -0.00006 0.00001 -0.00005 -1.06827 D28 -0.91943 -0.00001 -0.00009 -0.00004 -0.00013 -0.91956 D29 1.14809 -0.00000 0.00002 -0.00010 -0.00008 1.14801 D30 -3.08870 0.00000 -0.00001 -0.00006 -0.00006 -3.08876 D31 1.19501 -0.00001 -0.00008 -0.00003 -0.00011 1.19491 D32 -3.02065 -0.00000 0.00003 -0.00009 -0.00006 -3.02071 D33 -0.97425 0.00000 0.00000 -0.00005 -0.00004 -0.97430 D34 -3.05551 -0.00001 -0.00008 -0.00001 -0.00009 -3.05560 D35 -0.98799 0.00000 0.00003 -0.00007 -0.00004 -0.98803 D36 1.05840 0.00000 0.00000 -0.00003 -0.00002 1.05838 D37 0.86601 0.00001 0.00018 0.00004 0.00021 0.86623 D38 -1.17979 -0.00001 0.00001 -0.00006 -0.00006 -1.17985 D39 3.08662 -0.00001 -0.00016 -0.00001 -0.00017 3.08644 D40 -1.22948 0.00001 0.00014 0.00007 0.00021 -1.22927 D41 3.00790 -0.00000 -0.00003 -0.00003 -0.00006 3.00784 D42 0.99112 -0.00001 -0.00019 0.00002 -0.00018 0.99094 D43 3.04666 0.00001 0.00013 0.00006 0.00019 3.04684 D44 1.00085 -0.00001 -0.00004 -0.00004 -0.00008 1.00077 D45 -1.01593 -0.00001 -0.00020 0.00001 -0.00020 -1.01612 D46 -0.86601 -0.00001 -0.00018 -0.00004 -0.00021 -0.86623 D47 -3.04666 -0.00001 -0.00013 -0.00006 -0.00019 -3.04684 D48 1.22948 -0.00001 -0.00014 -0.00007 -0.00021 1.22927 D49 1.17979 0.00001 -0.00001 0.00006 0.00006 1.17985 D50 -1.00085 0.00001 0.00004 0.00004 0.00008 -1.00077 D51 -3.00790 0.00000 0.00003 0.00003 0.00006 -3.00784 D52 -3.08662 0.00001 0.00016 0.00001 0.00017 -3.08644 D53 1.01593 0.00001 0.00020 -0.00001 0.00020 1.01612 D54 -0.99112 0.00001 0.00019 -0.00002 0.00018 -0.99094 D55 0.97975 0.00001 0.00019 -0.00003 0.00016 0.97991 D56 3.09045 0.00001 0.00013 0.00003 0.00017 3.09062 D57 -1.10649 0.00001 0.00016 0.00000 0.00017 -1.10632 D58 -3.09045 -0.00001 -0.00013 -0.00003 -0.00017 -3.09062 D59 -0.97975 -0.00001 -0.00019 0.00003 -0.00016 -0.97991 D60 1.10649 -0.00001 -0.00016 -0.00000 -0.00017 1.10632 D61 -1.05535 0.00000 0.00003 -0.00003 -0.00001 -1.05536 D62 1.05535 -0.00000 -0.00003 0.00003 0.00001 1.05536 D63 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000623 0.001800 YES RMS Displacement 0.000141 0.001200 YES Predicted change in Energy=-4.690320D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5363 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5351 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0967 -DE/DX = 0.0 ! ! R4 R(1,21) 1.097 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5363 -DE/DX = 0.0 ! ! R6 R(2,18) 1.1007 -DE/DX = 0.0 ! ! R7 R(2,19) 1.097 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5351 -DE/DX = 0.0 ! ! R9 R(3,16) 1.0967 -DE/DX = 0.0 ! ! R10 R(3,17) 1.097 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5341 -DE/DX = 0.0 ! ! R12 R(4,14) 1.1022 -DE/DX = 0.0 ! ! R13 R(4,15) 1.0956 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5341 -DE/DX = 0.0 ! ! R15 R(5,9) 2.0407 -DE/DX = 0.0 ! ! R16 R(5,10) 1.525 -DE/DX = -0.0001 ! ! R17 R(6,7) 1.0956 -DE/DX = 0.0 ! ! R18 R(6,8) 1.1022 -DE/DX = 0.0 ! ! R19 R(10,11) 1.094 -DE/DX = 0.0 ! ! R20 R(10,12) 1.094 -DE/DX = 0.0 ! ! R21 R(10,13) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.5396 -DE/DX = 0.0 ! ! A2 A(2,1,20) 109.6723 -DE/DX = 0.0 ! ! A3 A(2,1,21) 110.4115 -DE/DX = 0.0 ! ! A4 A(6,1,20) 108.8581 -DE/DX = 0.0 ! ! A5 A(6,1,21) 109.3162 -DE/DX = 0.0 ! ! A6 A(20,1,21) 106.9202 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.4345 -DE/DX = 0.0 ! ! A8 A(1,2,18) 109.2825 -DE/DX = 0.0 ! ! A9 A(1,2,19) 110.1136 -DE/DX = 0.0 ! ! A10 A(3,2,18) 109.2825 -DE/DX = 0.0 ! ! A11 A(3,2,19) 110.1136 -DE/DX = 0.0 ! ! A12 A(18,2,19) 106.4821 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.5396 -DE/DX = 0.0 ! ! A14 A(2,3,16) 109.6723 -DE/DX = 0.0 ! ! A15 A(2,3,17) 110.4115 -DE/DX = 0.0 ! ! A16 A(4,3,16) 108.8581 -DE/DX = 0.0 ! ! A17 A(4,3,17) 109.3162 -DE/DX = 0.0 ! ! A18 A(16,3,17) 106.9202 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.8178 -DE/DX = 0.0 ! ! A20 A(3,4,14) 109.0796 -DE/DX = 0.0 ! ! A21 A(3,4,15) 110.9222 -DE/DX = 0.0 ! ! A22 A(5,4,14) 106.2609 -DE/DX = 0.0 ! ! A23 A(5,4,15) 109.7071 -DE/DX = 0.0 ! ! A24 A(14,4,15) 106.7058 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.5527 -DE/DX = 0.0 ! ! A26 A(4,5,9) 107.2803 -DE/DX = 0.0 ! ! A27 A(4,5,10) 112.3693 -DE/DX = 0.0 ! ! A28 A(6,5,9) 107.2803 -DE/DX = 0.0 ! ! A29 A(6,5,10) 112.3693 -DE/DX = 0.0 ! ! A30 A(9,5,10) 105.5353 -DE/DX = 0.0 ! ! A31 A(1,6,5) 113.8178 -DE/DX = 0.0 ! ! A32 A(1,6,7) 110.9222 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.0796 -DE/DX = 0.0 ! ! A34 A(5,6,7) 109.7071 -DE/DX = 0.0 ! ! A35 A(5,6,8) 106.2609 -DE/DX = 0.0 ! ! A36 A(7,6,8) 106.7058 -DE/DX = 0.0 ! ! A37 A(5,10,11) 111.2608 -DE/DX = 0.0 ! ! A38 A(5,10,12) 111.2608 -DE/DX = 0.0 ! ! A39 A(5,10,13) 109.3444 -DE/DX = 0.0 ! ! A40 A(11,10,12) 108.359 -DE/DX = 0.0 ! ! A41 A(11,10,13) 108.2599 -DE/DX = 0.0 ! ! A42 A(12,10,13) 108.2599 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -54.5447 -DE/DX = 0.0 ! ! D2 D(6,1,2,18) 66.3323 -DE/DX = 0.0 ! ! D3 D(6,1,2,19) -177.038 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) 66.1287 -DE/DX = 0.0 ! ! D5 D(20,1,2,18) -172.9943 -DE/DX = 0.0 ! ! D6 D(20,1,2,19) -56.3646 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -176.302 -DE/DX = 0.0 ! ! D8 D(21,1,2,18) -55.4249 -DE/DX = 0.0 ! ! D9 D(21,1,2,19) 61.2047 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 52.6794 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 176.9693 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -65.7809 -DE/DX = 0.0 ! ! D13 D(20,1,6,5) -68.4693 -DE/DX = 0.0 ! ! D14 D(20,1,6,7) 55.8207 -DE/DX = 0.0 ! ! D15 D(20,1,6,8) 173.0704 -DE/DX = 0.0 ! ! D16 D(21,1,6,5) 175.0681 -DE/DX = 0.0 ! ! D17 D(21,1,6,7) -60.642 -DE/DX = 0.0 ! ! D18 D(21,1,6,8) 56.6078 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 54.5447 -DE/DX = 0.0 ! ! D20 D(1,2,3,16) -66.1287 -DE/DX = 0.0 ! ! D21 D(1,2,3,17) 176.302 -DE/DX = 0.0 ! ! D22 D(18,2,3,4) -66.3323 -DE/DX = 0.0 ! ! D23 D(18,2,3,16) 172.9943 -DE/DX = 0.0 ! ! D24 D(18,2,3,17) 55.4249 -DE/DX = 0.0 ! ! D25 D(19,2,3,4) 177.038 -DE/DX = 0.0 ! ! D26 D(19,2,3,16) 56.3646 -DE/DX = 0.0 ! ! D27 D(19,2,3,17) -61.2047 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -52.6794 -DE/DX = 0.0 ! ! D29 D(2,3,4,14) 65.7809 -DE/DX = 0.0 ! ! D30 D(2,3,4,15) -176.9693 -DE/DX = 0.0 ! ! D31 D(16,3,4,5) 68.4693 -DE/DX = 0.0 ! ! D32 D(16,3,4,14) -173.0704 -DE/DX = 0.0 ! ! D33 D(16,3,4,15) -55.8207 -DE/DX = 0.0 ! ! D34 D(17,3,4,5) -175.0681 -DE/DX = 0.0 ! ! D35 D(17,3,4,14) -56.6078 -DE/DX = 0.0 ! ! D36 D(17,3,4,15) 60.642 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 49.6189 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -67.5971 -DE/DX = 0.0 ! ! D39 D(3,4,5,10) 176.8501 -DE/DX = 0.0 ! ! D40 D(14,4,5,6) -70.4442 -DE/DX = 0.0 ! ! D41 D(14,4,5,9) 172.3398 -DE/DX = 0.0 ! ! D42 D(14,4,5,10) 56.7869 -DE/DX = 0.0 ! ! D43 D(15,4,5,6) 174.5606 -DE/DX = 0.0 ! ! D44 D(15,4,5,9) 57.3446 -DE/DX = 0.0 ! ! D45 D(15,4,5,10) -58.2082 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -49.6189 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) -174.5606 -DE/DX = 0.0 ! ! D48 D(4,5,6,8) 70.4442 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 67.5971 -DE/DX = 0.0 ! ! D50 D(9,5,6,7) -57.3446 -DE/DX = 0.0 ! ! D51 D(9,5,6,8) -172.3398 -DE/DX = 0.0 ! ! D52 D(10,5,6,1) -176.8501 -DE/DX = 0.0 ! ! D53 D(10,5,6,7) 58.2082 -DE/DX = 0.0 ! ! D54 D(10,5,6,8) -56.7869 -DE/DX = 0.0 ! ! D55 D(4,5,10,11) 56.1358 -DE/DX = 0.0 ! ! D56 D(4,5,10,12) 177.0698 -DE/DX = 0.0 ! ! D57 D(4,5,10,13) -63.3972 -DE/DX = 0.0 ! ! D58 D(6,5,10,11) -177.0698 -DE/DX = 0.0 ! ! D59 D(6,5,10,12) -56.1358 -DE/DX = 0.0 ! ! D60 D(6,5,10,13) 63.3972 -DE/DX = 0.0 ! ! D61 D(9,5,10,11) -60.467 -DE/DX = 0.0 ! ! D62 D(9,5,10,12) 60.467 -DE/DX = 0.0 ! ! D63 D(9,5,10,13) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002303 0.005857 -0.000543 2 6 0 0.000396 -0.006187 1.535658 3 6 0 1.431283 0.005857 2.094661 4 6 0 2.244159 1.182779 1.537429 5 6 0 2.236203 1.271183 0.005868 6 6 0 0.811546 1.182779 -0.556354 7 1 0 0.847617 1.151218 -1.650905 8 1 0 0.312704 2.126801 -0.282878 9 35 0 3.267589 -0.342162 -0.699829 10 6 0 2.988415 2.493829 -0.508812 11 1 0 4.017508 2.511516 -0.138131 12 1 0 3.015699 2.511516 -1.602289 13 1 0 2.482002 3.405173 -0.162313 14 1 0 1.808553 2.126800 1.903324 15 1 0 3.277436 1.151218 1.900308 16 1 0 1.938040 -0.930720 1.832323 17 1 0 1.413641 0.063363 3.190014 18 1 0 -0.542362 0.876450 1.907025 19 1 0 -0.542314 -0.884297 1.906992 20 1 0 0.425790 -0.930720 -0.377851 21 1 0 -1.029652 0.063363 -0.380891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536251 0.000000 3 C 2.538710 1.536251 0.000000 4 C 2.965990 2.539315 1.535063 0.000000 5 C 2.571381 2.995124 2.571381 1.534131 0.000000 6 C 1.535063 2.539315 2.965990 2.536988 1.534131 7 H 2.181263 3.494503 3.960023 3.480920 2.165054 8 H 2.162717 2.820327 3.376731 2.816952 2.124925 9 Br 3.361891 3.973013 3.361891 2.894508 2.040746 10 C 3.923357 4.399795 3.923357 2.541628 1.524985 11 H 4.738791 5.027682 4.237009 2.778095 2.175364 12 H 4.237009 5.027682 4.738791 3.495518 2.175364 13 H 4.213465 4.547400 4.213465 2.807976 2.154673 14 H 3.376731 2.820327 2.162717 1.102184 2.124925 15 H 3.960023 3.494503 2.181263 1.095600 2.165054 16 H 2.828693 2.167311 1.096723 2.155817 2.876320 17 H 3.491112 2.176923 1.097003 2.161918 3.503459 18 H 2.165274 1.100703 2.165274 2.827568 3.389784 19 H 2.173173 1.097042 2.173173 3.489100 3.997566 20 H 1.096723 2.167311 2.828693 3.382550 2.876320 21 H 1.097003 2.176923 3.491112 3.956120 3.503459 6 7 8 9 10 6 C 0.000000 7 H 1.095600 0.000000 8 H 1.102184 1.763346 0.000000 9 Br 2.894508 2.998499 3.873108 0.000000 10 C 2.541628 2.773084 2.710200 2.856093 0.000000 11 H 3.495518 3.766577 3.727537 3.003557 1.093960 12 H 2.778095 2.559952 3.032331 3.003557 1.093960 13 H 2.807976 3.157124 2.520838 3.866340 1.098665 14 H 2.816952 3.808898 2.648971 3.873108 2.710200 15 H 3.480920 4.302922 3.808898 2.998499 2.773084 16 H 3.382550 4.201948 4.057613 2.919914 4.279221 17 H 3.956120 4.993827 4.186982 4.328100 4.697700 18 H 2.827568 3.829674 2.662741 4.774561 4.573682 19 H 3.489100 4.328263 3.820118 4.648096 5.451045 20 H 2.155817 2.476504 3.061085 2.919914 4.279221 21 H 2.161918 2.514061 2.463595 4.328100 4.697700 11 12 13 14 15 11 H 0.000000 12 H 1.774086 0.000000 13 H 1.776791 1.776791 0.000000 14 H 3.032331 3.727537 2.520838 0.000000 15 H 2.559952 3.766577 3.157124 1.763346 0.000000 16 H 4.478378 4.980652 4.803585 3.061085 2.476504 17 H 4.883659 5.614820 4.852544 2.463595 2.514061 18 H 5.258186 5.258186 4.452345 2.662741 3.829674 19 H 6.042024 6.042024 5.641637 3.820118 4.328263 20 H 4.980652 4.478378 4.803585 4.057613 4.201948 21 H 5.614820 4.883659 4.852544 4.186982 4.993827 16 17 18 19 20 16 H 0.000000 17 H 1.762532 0.000000 18 H 3.069827 2.476513 0.000000 19 H 2.481912 2.523879 1.760747 0.000000 20 H 2.678015 3.833237 3.069827 2.481912 0.000000 21 H 3.833237 4.326782 2.476513 2.523879 1.762532 21 21 H 0.000000 Stoichiometry C7H13Br Framework group CS[SG(C3H3Br),X(C4H10)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.030037 1.406798 1.269355 2 6 0 -1.685686 1.971536 0.000000 3 6 0 -1.030037 1.406798 -1.269355 4 6 0 -1.030037 -0.128265 -1.268494 5 6 0 -0.428748 -0.747080 -0.000000 6 6 0 -1.030037 -0.128265 1.268494 7 1 0 -0.513071 -0.519998 2.151461 8 1 0 -2.070156 -0.488579 1.324485 9 35 0 1.565183 -0.312471 0.000000 10 6 0 -0.514912 -2.269629 -0.000000 11 1 0 -0.035589 -2.694075 -0.887043 12 1 0 -0.035589 -2.694075 0.887043 13 1 0 -1.570458 -2.574404 -0.000000 14 1 0 -2.070156 -0.488579 -1.324485 15 1 0 -0.513071 -0.519998 -2.151461 16 1 0 0.005489 1.761248 -1.339008 17 1 0 -1.552346 1.769165 -2.163391 18 1 0 -2.756564 1.717044 0.000000 19 1 0 -1.626094 3.066958 0.000000 20 1 0 0.005489 1.761248 1.339008 21 1 0 -1.552346 1.769165 2.163391 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9618793 1.0616230 0.9643395 ********************************************************************** 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.88274 -61.84429 -56.36432 -56.36072 -56.36065 Alpha occ. eigenvalues -- -10.25128 -10.19145 -10.19144 -10.18704 -10.18132 Alpha occ. eigenvalues -- -10.18054 -10.18051 -8.55424 -6.50687 -6.49555 Alpha occ. eigenvalues -- -6.49545 -2.62262 -2.61950 -2.61943 -2.61039 Alpha occ. eigenvalues -- -2.61039 -0.85311 -0.78122 -0.74767 -0.72055 Alpha occ. eigenvalues -- -0.68603 -0.61865 -0.58644 -0.53322 -0.47797 Alpha occ. eigenvalues -- -0.45100 -0.44793 -0.44351 -0.42318 -0.39902 Alpha occ. eigenvalues -- -0.38401 -0.37964 -0.36111 -0.34768 -0.33265 Alpha occ. eigenvalues -- -0.31545 -0.31008 -0.30793 -0.26226 -0.25944 Alpha virt. eigenvalues -- -0.00130 0.07834 0.10988 0.12299 0.13133 Alpha virt. eigenvalues -- 0.15063 0.15656 0.15935 0.16779 0.17334 Alpha virt. eigenvalues -- 0.17779 0.17872 0.18771 0.19266 0.19942 Alpha virt. eigenvalues -- 0.23916 0.24401 0.25026 0.26242 0.26994 Alpha virt. eigenvalues -- 0.28245 0.32626 0.43066 0.43925 0.46131 Alpha virt. eigenvalues -- 0.46774 0.47546 0.51787 0.51917 0.52676 Alpha virt. eigenvalues -- 0.53029 0.55072 0.56297 0.56797 0.61945 Alpha virt. eigenvalues -- 0.63077 0.64960 0.66303 0.70309 0.70516 Alpha virt. eigenvalues -- 0.71397 0.74569 0.74652 0.78083 0.82075 Alpha virt. eigenvalues -- 0.82479 0.83020 0.87584 0.87611 0.89186 Alpha virt. eigenvalues -- 0.90159 0.90328 0.91407 0.92422 0.92663 Alpha virt. eigenvalues -- 0.93936 0.94248 0.96632 0.97190 0.97693 Alpha virt. eigenvalues -- 0.98256 1.04247 1.10797 1.17759 1.21237 Alpha virt. eigenvalues -- 1.36619 1.37529 1.40633 1.41419 1.47117 Alpha virt. eigenvalues -- 1.51901 1.59450 1.61716 1.70115 1.70493 Alpha virt. eigenvalues -- 1.74304 1.77147 1.83350 1.89135 1.90374 Alpha virt. eigenvalues -- 1.91199 1.91730 1.92534 1.95909 1.98827 Alpha virt. eigenvalues -- 1.99194 2.02463 2.06570 2.10062 2.14508 Alpha virt. eigenvalues -- 2.19191 2.22479 2.22767 2.30927 2.33793 Alpha virt. eigenvalues -- 2.36936 2.37773 2.39099 2.42927 2.44665 Alpha virt. eigenvalues -- 2.49707 2.61571 2.63706 2.70168 2.71956 Alpha virt. eigenvalues -- 2.79174 2.79724 4.11318 4.22628 4.25443 Alpha virt. eigenvalues -- 4.33852 4.54762 4.54950 4.63147 8.70183 Alpha virt. eigenvalues -- 74.08685 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.010766 0.381567 -0.044537 -0.014026 -0.032751 0.374322 2 C 0.381567 4.994644 0.381567 -0.042277 -0.015022 -0.042277 3 C -0.044537 0.381567 5.010766 0.374322 -0.032751 -0.014026 4 C -0.014026 -0.042277 0.374322 5.090156 0.369647 -0.054537 5 C -0.032751 -0.015022 -0.032751 0.369647 4.905160 0.369647 6 C 0.374322 -0.042277 -0.014026 -0.054537 0.369647 5.090156 7 H -0.030040 0.004502 0.000010 0.005508 -0.033627 0.366424 8 H -0.039555 -0.003994 -0.000349 -0.003984 -0.038472 0.354496 9 Br -0.011017 -0.001322 -0.011017 -0.058575 0.256315 -0.058575 10 C 0.004378 0.000174 0.004378 -0.055217 0.367188 -0.055217 11 H -0.000150 0.000003 0.000024 -0.004119 -0.027949 0.005064 12 H 0.000024 0.000003 -0.000150 0.005064 -0.027949 -0.004119 13 H -0.000060 0.000010 -0.000060 -0.004015 -0.029052 -0.004015 14 H -0.000349 -0.003994 -0.039555 0.354496 -0.038472 -0.003984 15 H 0.000010 0.004502 -0.030040 0.366424 -0.033627 0.005508 16 H -0.003756 -0.037021 0.374933 -0.038742 -0.007210 -0.000561 17 H 0.004870 -0.033091 0.367309 -0.032631 0.004533 0.000081 18 H -0.042728 0.372090 -0.042728 -0.003660 -0.001261 -0.003660 19 H -0.032181 0.370200 -0.032181 0.004685 0.000284 0.004685 20 H 0.374933 -0.037021 -0.003756 -0.000561 -0.007210 -0.038742 21 H 0.367309 -0.033091 0.004870 0.000081 0.004533 -0.032631 7 8 9 10 11 12 1 C -0.030040 -0.039555 -0.011017 0.004378 -0.000150 0.000024 2 C 0.004502 -0.003994 -0.001322 0.000174 0.000003 0.000003 3 C 0.000010 -0.000349 -0.011017 0.004378 0.000024 -0.000150 4 C 0.005508 -0.003984 -0.058575 -0.055217 -0.004119 0.005064 5 C -0.033627 -0.038472 0.256315 0.367188 -0.027949 -0.027949 6 C 0.366424 0.354496 -0.058575 -0.055217 0.005064 -0.004119 7 H 0.576755 -0.033496 -0.002202 -0.004324 -0.000075 0.004452 8 H -0.033496 0.615769 0.005620 -0.004430 -0.000064 -0.000077 9 Br -0.002202 0.005620 35.097676 -0.059996 -0.001253 -0.001253 10 C -0.004324 -0.004430 -0.059996 5.164153 0.368687 0.368687 11 H -0.000075 -0.000064 -0.001253 0.368687 0.547151 -0.027390 12 H 0.004452 -0.000077 -0.001253 0.368687 -0.027390 0.547151 13 H -0.000104 0.003971 0.005800 0.350993 -0.028510 -0.028510 14 H -0.000130 0.003004 0.005620 -0.004430 -0.000077 -0.000064 15 H -0.000155 -0.000130 -0.002202 -0.004324 0.004452 -0.000075 16 H -0.000026 0.000073 0.013388 0.000084 0.000001 0.000003 17 H 0.000011 -0.000027 0.000197 -0.000128 -0.000002 0.000002 18 H -0.000036 0.004761 0.000065 -0.000076 0.000001 0.000001 19 H -0.000151 -0.000039 -0.000042 0.000005 -0.000000 -0.000000 20 H -0.003801 0.005696 0.013388 0.000084 0.000003 0.000001 21 H -0.002211 -0.004518 0.000197 -0.000128 0.000002 -0.000002 13 14 15 16 17 18 1 C -0.000060 -0.000349 0.000010 -0.003756 0.004870 -0.042728 2 C 0.000010 -0.003994 0.004502 -0.037021 -0.033091 0.372090 3 C -0.000060 -0.039555 -0.030040 0.374933 0.367309 -0.042728 4 C -0.004015 0.354496 0.366424 -0.038742 -0.032631 -0.003660 5 C -0.029052 -0.038472 -0.033627 -0.007210 0.004533 -0.001261 6 C -0.004015 -0.003984 0.005508 -0.000561 0.000081 -0.003660 7 H -0.000104 -0.000130 -0.000155 -0.000026 0.000011 -0.000036 8 H 0.003971 0.003004 -0.000130 0.000073 -0.000027 0.004761 9 Br 0.005800 0.005620 -0.002202 0.013388 0.000197 0.000065 10 C 0.350993 -0.004430 -0.004324 0.000084 -0.000128 -0.000076 11 H -0.028510 -0.000077 0.004452 0.000001 -0.000002 0.000001 12 H -0.028510 -0.000064 -0.000075 0.000003 0.000002 0.000001 13 H 0.584132 0.003971 -0.000104 -0.000008 -0.000003 0.000003 14 H 0.003971 0.615769 -0.033496 0.005696 -0.004518 0.004761 15 H -0.000104 -0.033496 0.576755 -0.003801 -0.002211 -0.000036 16 H -0.000008 0.005696 -0.003801 0.568832 -0.034163 0.005498 17 H -0.000003 -0.004518 -0.002211 -0.034163 0.603629 -0.004632 18 H 0.000003 0.004761 -0.000036 0.005498 -0.004632 0.622495 19 H 0.000000 -0.000039 -0.000151 -0.004075 -0.002198 -0.036760 20 H -0.000008 0.000073 -0.000026 0.003187 -0.000026 0.005498 21 H -0.000003 -0.000027 0.000011 -0.000026 -0.000153 -0.004632 19 20 21 1 C -0.032181 0.374933 0.367309 2 C 0.370200 -0.037021 -0.033091 3 C -0.032181 -0.003756 0.004870 4 C 0.004685 -0.000561 0.000081 5 C 0.000284 -0.007210 0.004533 6 C 0.004685 -0.038742 -0.032631 7 H -0.000151 -0.003801 -0.002211 8 H -0.000039 0.005696 -0.004518 9 Br -0.000042 0.013388 0.000197 10 C 0.000005 0.000084 -0.000128 11 H -0.000000 0.000003 0.000002 12 H -0.000000 0.000001 -0.000002 13 H 0.000000 -0.000008 -0.000003 14 H -0.000039 0.000073 -0.000027 15 H -0.000151 -0.000026 0.000011 16 H -0.004075 0.003187 -0.000026 17 H -0.002198 -0.000026 -0.000153 18 H -0.036760 0.005498 -0.004632 19 H 0.598266 -0.004075 -0.002198 20 H -0.004075 0.568832 -0.034163 21 H -0.002198 -0.034163 0.603629 Mulliken charges: 1 1 C -0.267030 2 C -0.260151 3 C -0.267030 4 C -0.258038 5 C 0.048047 6 C -0.258038 7 H 0.152714 8 H 0.135746 9 Br -0.190815 10 C -0.440541 11 H 0.164203 12 H 0.164203 13 H 0.145574 14 H 0.135746 15 H 0.152714 16 H 0.157695 17 H 0.133151 18 H 0.125039 19 H 0.135966 20 H 0.157695 21 H 0.133151 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023816 2 C 0.000854 3 C 0.023816 4 C 0.030422 5 C 0.048047 6 C 0.030422 9 Br -0.190815 10 C 0.033438 Electronic spatial extent (au): = 1409.7170 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2894 Y= -0.2641 Z= -0.0000 Tot= 2.3046 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4071 YY= -61.9531 ZZ= -62.5535 XY= 1.1604 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4359 YY= 1.0182 ZZ= 0.4177 XY= 1.1604 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 48.0037 YYY= -10.6787 ZZZ= -0.0000 XYY= 15.3255 XXY= -2.4587 XXZ= -0.0000 XZZ= 15.0333 YZZ= -3.9510 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -668.7489 YYYY= -698.7595 ZZZZ= -380.9293 XXXY= 121.7511 XXXZ= -0.0000 YYYX= 113.9548 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -234.7960 XXZZ= -180.1004 YYZZ= -179.7896 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 35.2926 N-N= 6.471361980611D+02 E-N=-8.062817083912D+03 KE= 2.827730969614D+03 Symmetry A' KE= 2.367737415156D+03 Symmetry A" KE= 4.599935544589D+02 B after Tr= -0.028429 0.036973 0.019452 Rot= 0.999976 -0.003948 0.000000 -0.005770 Ang= -0.80 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 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 Br,5,B8,6,A7,1,D6,0 C,5,B9,6,A8,1,D7,0 H,10,B10,5,A9,6,D8,0 H,10,B11,5,A10,6,D9,0 H,10,B12,5,A11,6,D10,0 H,4,B13,3,A12,2,D11,0 H,4,B14,3,A13,2,D12,0 H,3,B15,2,A14,1,D13,0 H,3,B16,2,A15,1,D14,0 H,2,B17,1,A16,6,D15,0 H,2,B18,1,A17,6,D16,0 H,1,B19,2,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 Variables: B1=1.53625089 B2=1.53625089 B3=1.53506335 B4=1.53413097 B5=1.53506335 B6=1.09559953 B7=1.10218409 B8=2.04074649 B9=1.52498523 B10=1.09396041 B11=1.09396041 B12=1.09866503 B13=1.10218409 B14=1.09559953 B15=1.09672284 B16=1.09700342 B17=1.1007029 B18=1.097042 B19=1.09672284 B20=1.09700342 A1=111.43452425 A2=111.53962532 A3=113.81775762 A4=111.53962532 A5=110.92217133 A6=109.07955482 A7=107.28030543 A8=112.36933864 A9=111.26081087 A10=111.26081087 A11=109.34438939 A12=109.07955482 A13=110.92217133 A14=109.67225405 A15=110.41146795 A16=109.28253932 A17=110.11358925 A18=109.67225405 A19=110.41146795 D1=54.54470142 D2=-52.67935205 D3=-54.54470142 D4=176.96930175 D5=-65.78094904 D6=67.597079 D7=-176.8500987 D8=-177.06983674 D9=-56.13578338 D10=63.39718994 D11=65.78094904 D12=-176.96930175 D13=-66.12869901 D14=176.30195293 D15=66.33233381 D16=-177.03804585 D17=66.12869901 D18=-176.30195293 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-10\FOpt\RB3LYP\6-31G(d)\C7H13Br1\BESSELMAN\26-Jul-2 020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C7H13Cl 1-bromo-1 -methylcyclohexane\\0,1\C,-0.0023030516,0.0058572529,-0.0005434295\C,0 .0003956834,-0.0061870953,1.5356578728\C,1.4312826489,0.0058572464,2.0 946607501\C,2.2441594657,1.1827785206,1.5374291171\C,2.2362033725,1.27 11831274,0.0058681012\C,0.8115460042,1.1827785271,-0.5563541227\H,0.84 76167593,1.1512182368,-1.6509047959\H,0.3127040081,2.1268005042,-0.282 8784518\Br,3.2675891127,-0.3421615558,-0.6998291639\C,2.988415067,2.49 3828578,-0.5088120104\H,4.0175081035,2.5115158116,-0.1381314664\H,3.01 56986037,2.5115158161,-1.602289103\H,2.4820016833,3.4051729084,-0.1623 126103\H,1.8085528659,2.1268004973,1.9033241434\H,3.2774363279,1.15121 82257,1.9003081621\H,1.938039656,-0.9307200845,1.8323227601\H,1.413641 0645,0.0633632553,3.1900138144\H,-0.5423619551,0.8764496451,1.90702482 73\H,-0.5423143153,-0.8842974536,1.9069922256\H,0.4257895288,-0.930720 0776,-0.3778505042\H,-1.0296518582,0.0633632664,-0.3808906262\\Version =ES64L-G16RevC.01\State=1-A'\HF=-2846.3083053\RMSD=6.986e-09\RMSF=1.62 2e-05\Dipole=-0.5148889,0.6579364,0.3522985\Quadrupole=-0.6943413,0.85 42289,-0.1598875,0.6161431,0.6875856,-0.4215789\PG=CS [SG(C3H3Br1),X(C 4H10)]\\@ The archive entry for this job was punched. Statistics are no substitute for judgment. -- Henry Clay Job cpu time: 0 days 0 hours 13 minutes 55.1 seconds. Elapsed time: 0 days 0 hours 1 minutes 11.4 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sun Jul 26 10:52:52 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/510021/Gau-15798.chk" ----------------------------------- C7H13Cl 1-bromo-1-methylcyclohexane ----------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0023030516,0.0058572529,-0.0005434295 C,0,0.0003956834,-0.0061870953,1.5356578728 C,0,1.4312826489,0.0058572464,2.0946607501 C,0,2.2441594657,1.1827785206,1.5374291171 C,0,2.2362033725,1.2711831274,0.0058681012 C,0,0.8115460042,1.1827785271,-0.5563541227 H,0,0.8476167593,1.1512182368,-1.6509047959 H,0,0.3127040081,2.1268005042,-0.2828784518 Br,0,3.2675891127,-0.3421615558,-0.6998291639 C,0,2.988415067,2.493828578,-0.5088120104 H,0,4.0175081035,2.5115158116,-0.1381314664 H,0,3.0156986037,2.5115158161,-1.602289103 H,0,2.4820016833,3.4051729084,-0.1623126103 H,0,1.8085528659,2.1268004973,1.9033241434 H,0,3.2774363279,1.1512182257,1.9003081621 H,0,1.938039656,-0.9307200845,1.8323227601 H,0,1.4136410645,0.0633632553,3.1900138144 H,0,-0.5423619551,0.8764496451,1.9070248273 H,0,-0.5423143153,-0.8842974536,1.9069922256 H,0,0.4257895288,-0.9307200776,-0.3778505042 H,0,-1.0296518582,0.0633632664,-0.3808906262 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5363 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5351 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.0967 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.097 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5363 calculate D2E/DX2 analytically ! ! R6 R(2,18) 1.1007 calculate D2E/DX2 analytically ! ! R7 R(2,19) 1.097 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5351 calculate D2E/DX2 analytically ! ! R9 R(3,16) 1.0967 calculate D2E/DX2 analytically ! ! R10 R(3,17) 1.097 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5341 calculate D2E/DX2 analytically ! ! R12 R(4,14) 1.1022 calculate D2E/DX2 analytically ! ! R13 R(4,15) 1.0956 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5341 calculate D2E/DX2 analytically ! ! R15 R(5,9) 2.0407 calculate D2E/DX2 analytically ! ! R16 R(5,10) 1.525 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0956 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.1022 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.094 calculate D2E/DX2 analytically ! ! R20 R(10,12) 1.094 calculate D2E/DX2 analytically ! ! R21 R(10,13) 1.0987 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.5396 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 109.6723 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 110.4115 calculate D2E/DX2 analytically ! ! A4 A(6,1,20) 108.8581 calculate D2E/DX2 analytically ! ! A5 A(6,1,21) 109.3162 calculate D2E/DX2 analytically ! ! A6 A(20,1,21) 106.9202 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.4345 calculate D2E/DX2 analytically ! ! A8 A(1,2,18) 109.2825 calculate D2E/DX2 analytically ! ! A9 A(1,2,19) 110.1136 calculate D2E/DX2 analytically ! ! A10 A(3,2,18) 109.2825 calculate D2E/DX2 analytically ! ! A11 A(3,2,19) 110.1136 calculate D2E/DX2 analytically ! ! A12 A(18,2,19) 106.4821 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.5396 calculate D2E/DX2 analytically ! ! A14 A(2,3,16) 109.6723 calculate D2E/DX2 analytically ! ! A15 A(2,3,17) 110.4115 calculate D2E/DX2 analytically ! ! A16 A(4,3,16) 108.8581 calculate D2E/DX2 analytically ! ! A17 A(4,3,17) 109.3162 calculate D2E/DX2 analytically ! ! A18 A(16,3,17) 106.9202 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 113.8178 calculate D2E/DX2 analytically ! ! A20 A(3,4,14) 109.0796 calculate D2E/DX2 analytically ! ! A21 A(3,4,15) 110.9222 calculate D2E/DX2 analytically ! ! A22 A(5,4,14) 106.2609 calculate D2E/DX2 analytically ! ! A23 A(5,4,15) 109.7071 calculate D2E/DX2 analytically ! ! A24 A(14,4,15) 106.7058 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 111.5527 calculate D2E/DX2 analytically ! ! A26 A(4,5,9) 107.2803 calculate D2E/DX2 analytically ! ! A27 A(4,5,10) 112.3693 calculate D2E/DX2 analytically ! ! A28 A(6,5,9) 107.2803 calculate D2E/DX2 analytically ! ! A29 A(6,5,10) 112.3693 calculate D2E/DX2 analytically ! ! A30 A(9,5,10) 105.5353 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 113.8178 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 110.9222 calculate D2E/DX2 analytically ! ! A33 A(1,6,8) 109.0796 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 109.7071 calculate D2E/DX2 analytically ! ! A35 A(5,6,8) 106.2609 calculate D2E/DX2 analytically ! ! A36 A(7,6,8) 106.7058 calculate D2E/DX2 analytically ! ! A37 A(5,10,11) 111.2608 calculate D2E/DX2 analytically ! ! A38 A(5,10,12) 111.2608 calculate D2E/DX2 analytically ! ! A39 A(5,10,13) 109.3444 calculate D2E/DX2 analytically ! ! A40 A(11,10,12) 108.359 calculate D2E/DX2 analytically ! ! A41 A(11,10,13) 108.2599 calculate D2E/DX2 analytically ! ! A42 A(12,10,13) 108.2599 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -54.5447 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,18) 66.3323 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,19) -177.038 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,3) 66.1287 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,18) -172.9943 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,19) -56.3646 calculate D2E/DX2 analytically ! ! D7 D(21,1,2,3) -176.302 calculate D2E/DX2 analytically ! ! D8 D(21,1,2,18) -55.4249 calculate D2E/DX2 analytically ! ! D9 D(21,1,2,19) 61.2047 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 52.6794 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 176.9693 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -65.7809 calculate D2E/DX2 analytically ! ! D13 D(20,1,6,5) -68.4693 calculate D2E/DX2 analytically ! ! D14 D(20,1,6,7) 55.8207 calculate D2E/DX2 analytically ! ! D15 D(20,1,6,8) 173.0704 calculate D2E/DX2 analytically ! ! D16 D(21,1,6,5) 175.0681 calculate D2E/DX2 analytically ! ! D17 D(21,1,6,7) -60.642 calculate D2E/DX2 analytically ! ! D18 D(21,1,6,8) 56.6078 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 54.5447 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,16) -66.1287 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,17) 176.302 calculate D2E/DX2 analytically ! ! D22 D(18,2,3,4) -66.3323 calculate D2E/DX2 analytically ! ! D23 D(18,2,3,16) 172.9943 calculate D2E/DX2 analytically ! ! D24 D(18,2,3,17) 55.4249 calculate D2E/DX2 analytically ! ! D25 D(19,2,3,4) 177.038 calculate D2E/DX2 analytically ! ! D26 D(19,2,3,16) 56.3646 calculate D2E/DX2 analytically ! ! D27 D(19,2,3,17) -61.2047 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -52.6794 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,14) 65.7809 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,15) -176.9693 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,5) 68.4693 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,14) -173.0704 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,15) -55.8207 calculate D2E/DX2 analytically ! ! D34 D(17,3,4,5) -175.0681 calculate D2E/DX2 analytically ! ! D35 D(17,3,4,14) -56.6078 calculate D2E/DX2 analytically ! ! D36 D(17,3,4,15) 60.642 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 49.6189 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -67.5971 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,10) 176.8501 calculate D2E/DX2 analytically ! ! D40 D(14,4,5,6) -70.4442 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,9) 172.3398 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,10) 56.7869 calculate D2E/DX2 analytically ! ! D43 D(15,4,5,6) 174.5606 calculate D2E/DX2 analytically ! ! D44 D(15,4,5,9) 57.3446 calculate D2E/DX2 analytically ! ! D45 D(15,4,5,10) -58.2082 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -49.6189 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,7) -174.5606 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,8) 70.4442 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) 67.5971 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,7) -57.3446 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,8) -172.3398 calculate D2E/DX2 analytically ! ! D52 D(10,5,6,1) -176.8501 calculate D2E/DX2 analytically ! ! D53 D(10,5,6,7) 58.2082 calculate D2E/DX2 analytically ! ! D54 D(10,5,6,8) -56.7869 calculate D2E/DX2 analytically ! ! D55 D(4,5,10,11) 56.1358 calculate D2E/DX2 analytically ! ! D56 D(4,5,10,12) 177.0698 calculate D2E/DX2 analytically ! ! D57 D(4,5,10,13) -63.3972 calculate D2E/DX2 analytically ! ! D58 D(6,5,10,11) -177.0698 calculate D2E/DX2 analytically ! ! D59 D(6,5,10,12) -56.1358 calculate D2E/DX2 analytically ! ! D60 D(6,5,10,13) 63.3972 calculate D2E/DX2 analytically ! ! D61 D(9,5,10,11) -60.467 calculate D2E/DX2 analytically ! ! D62 D(9,5,10,12) 60.467 calculate D2E/DX2 analytically ! ! D63 D(9,5,10,13) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002303 0.005857 -0.000543 2 6 0 0.000396 -0.006187 1.535658 3 6 0 1.431283 0.005857 2.094661 4 6 0 2.244159 1.182779 1.537429 5 6 0 2.236203 1.271183 0.005868 6 6 0 0.811546 1.182779 -0.556354 7 1 0 0.847617 1.151218 -1.650905 8 1 0 0.312704 2.126801 -0.282878 9 35 0 3.267589 -0.342162 -0.699829 10 6 0 2.988415 2.493829 -0.508812 11 1 0 4.017508 2.511516 -0.138131 12 1 0 3.015699 2.511516 -1.602289 13 1 0 2.482002 3.405173 -0.162313 14 1 0 1.808553 2.126800 1.903324 15 1 0 3.277436 1.151218 1.900308 16 1 0 1.938040 -0.930720 1.832323 17 1 0 1.413641 0.063363 3.190014 18 1 0 -0.542362 0.876450 1.907025 19 1 0 -0.542314 -0.884297 1.906992 20 1 0 0.425790 -0.930720 -0.377851 21 1 0 -1.029652 0.063363 -0.380891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536251 0.000000 3 C 2.538710 1.536251 0.000000 4 C 2.965990 2.539315 1.535063 0.000000 5 C 2.571381 2.995124 2.571381 1.534131 0.000000 6 C 1.535063 2.539315 2.965990 2.536988 1.534131 7 H 2.181263 3.494503 3.960023 3.480920 2.165054 8 H 2.162717 2.820327 3.376731 2.816952 2.124925 9 Br 3.361891 3.973013 3.361891 2.894508 2.040746 10 C 3.923357 4.399795 3.923357 2.541628 1.524985 11 H 4.738791 5.027682 4.237009 2.778095 2.175364 12 H 4.237009 5.027682 4.738791 3.495518 2.175364 13 H 4.213465 4.547400 4.213465 2.807976 2.154673 14 H 3.376731 2.820327 2.162717 1.102184 2.124925 15 H 3.960023 3.494503 2.181263 1.095600 2.165054 16 H 2.828693 2.167311 1.096723 2.155817 2.876320 17 H 3.491112 2.176923 1.097003 2.161918 3.503459 18 H 2.165274 1.100703 2.165274 2.827568 3.389784 19 H 2.173173 1.097042 2.173173 3.489100 3.997566 20 H 1.096723 2.167311 2.828693 3.382550 2.876320 21 H 1.097003 2.176923 3.491112 3.956120 3.503459 6 7 8 9 10 6 C 0.000000 7 H 1.095600 0.000000 8 H 1.102184 1.763346 0.000000 9 Br 2.894508 2.998499 3.873108 0.000000 10 C 2.541628 2.773084 2.710200 2.856093 0.000000 11 H 3.495518 3.766577 3.727537 3.003557 1.093960 12 H 2.778095 2.559952 3.032331 3.003557 1.093960 13 H 2.807976 3.157124 2.520838 3.866340 1.098665 14 H 2.816952 3.808898 2.648971 3.873108 2.710200 15 H 3.480920 4.302922 3.808898 2.998499 2.773084 16 H 3.382550 4.201948 4.057613 2.919914 4.279221 17 H 3.956120 4.993827 4.186982 4.328100 4.697700 18 H 2.827568 3.829674 2.662741 4.774561 4.573682 19 H 3.489100 4.328263 3.820118 4.648096 5.451045 20 H 2.155817 2.476504 3.061085 2.919914 4.279221 21 H 2.161918 2.514061 2.463595 4.328100 4.697700 11 12 13 14 15 11 H 0.000000 12 H 1.774086 0.000000 13 H 1.776791 1.776791 0.000000 14 H 3.032331 3.727537 2.520838 0.000000 15 H 2.559952 3.766577 3.157124 1.763346 0.000000 16 H 4.478378 4.980652 4.803585 3.061085 2.476504 17 H 4.883659 5.614820 4.852544 2.463595 2.514061 18 H 5.258186 5.258186 4.452345 2.662741 3.829674 19 H 6.042024 6.042024 5.641637 3.820118 4.328263 20 H 4.980652 4.478378 4.803585 4.057613 4.201948 21 H 5.614820 4.883659 4.852544 4.186982 4.993827 16 17 18 19 20 16 H 0.000000 17 H 1.762532 0.000000 18 H 3.069827 2.476513 0.000000 19 H 2.481912 2.523879 1.760747 0.000000 20 H 2.678015 3.833237 3.069827 2.481912 0.000000 21 H 3.833237 4.326782 2.476513 2.523879 1.762532 21 21 H 0.000000 Stoichiometry C7H13Br Framework group CS[SG(C3H3Br),X(C4H10)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.030037 1.406798 1.269355 2 6 0 -1.685686 1.971536 0.000000 3 6 0 -1.030037 1.406798 -1.269355 4 6 0 -1.030037 -0.128265 -1.268494 5 6 0 -0.428748 -0.747080 -0.000000 6 6 0 -1.030037 -0.128265 1.268494 7 1 0 -0.513071 -0.519998 2.151461 8 1 0 -2.070156 -0.488579 1.324485 9 35 0 1.565183 -0.312471 -0.000000 10 6 0 -0.514912 -2.269629 -0.000000 11 1 0 -0.035589 -2.694075 -0.887043 12 1 0 -0.035589 -2.694075 0.887043 13 1 0 -1.570458 -2.574404 -0.000000 14 1 0 -2.070156 -0.488579 -1.324485 15 1 0 -0.513071 -0.519998 -2.151461 16 1 0 0.005489 1.761248 -1.339008 17 1 0 -1.552346 1.769165 -2.163391 18 1 0 -2.756564 1.717044 0.000000 19 1 0 -1.626094 3.066958 0.000000 20 1 0 0.005489 1.761248 1.339008 21 1 0 -1.552346 1.769165 2.163391 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9618793 1.0616230 0.9643395 Standard basis: 6-31G(d) (6D, 7F) There are 101 symmetry adapted cartesian basis functions of A' symmetry. There are 60 symmetry adapted cartesian basis functions of A" symmetry. There are 101 symmetry adapted basis functions of A' symmetry. There are 60 symmetry adapted basis functions of A" symmetry. 161 basis functions, 331 primitive gaussians, 161 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 647.1361980611 Hartrees. NAtoms= 21 NActive= 21 NUniq= 14 SFac= 2.25D+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= 161 RedAO= T EigKep= 7.34D-04 NBF= 101 60 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 101 60 Initial guess from the checkpoint file: "/scratch/webmo-13362/510021/Gau-15798.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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') 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') Requested convergence on RMS density matrix=1.00D-08 within 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) = -2846.30830528 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0066 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 161 NBasis= 161 NAE= 45 NBE= 45 NFC= 0 NFV= 0 NROrb= 161 NOA= 45 NOB= 45 NVA= 116 NVB= 116 **** Warning!!: The largest alpha MO coefficient is 0.19786043D+02 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. 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. CalDSu exits because no D1Ps are significant. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 45. 45 vectors produced by pass 0 Test12= 1.16D-14 2.22D-09 XBig12= 8.47D+01 5.46D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.16D-14 2.22D-09 XBig12= 8.70D+00 6.14D-01. 45 vectors produced by pass 2 Test12= 1.16D-14 2.22D-09 XBig12= 2.18D-01 6.66D-02. 45 vectors produced by pass 3 Test12= 1.16D-14 2.22D-09 XBig12= 1.01D-03 4.74D-03. 45 vectors produced by pass 4 Test12= 1.16D-14 2.22D-09 XBig12= 1.37D-06 1.37D-04. 31 vectors produced by pass 5 Test12= 1.16D-14 2.22D-09 XBig12= 1.05D-09 4.09D-06. 3 vectors produced by pass 6 Test12= 1.16D-14 2.22D-09 XBig12= 9.82D-13 1.38D-07. 1 vectors produced by pass 7 Test12= 1.16D-14 2.22D-09 XBig12= 9.28D-16 3.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.11D-15 Solved reduced A of dimension 260 with 45 vectors. Isotropic polarizability for W= 0.000000 87.81 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.88274 -61.84429 -56.36432 -56.36072 -56.36065 Alpha occ. eigenvalues -- -10.25128 -10.19145 -10.19144 -10.18704 -10.18132 Alpha occ. eigenvalues -- -10.18054 -10.18051 -8.55424 -6.50687 -6.49555 Alpha occ. eigenvalues -- -6.49545 -2.62262 -2.61950 -2.61943 -2.61039 Alpha occ. eigenvalues -- -2.61039 -0.85311 -0.78122 -0.74767 -0.72055 Alpha occ. eigenvalues -- -0.68603 -0.61865 -0.58644 -0.53322 -0.47797 Alpha occ. eigenvalues -- -0.45100 -0.44793 -0.44351 -0.42318 -0.39902 Alpha occ. eigenvalues -- -0.38401 -0.37964 -0.36111 -0.34768 -0.33265 Alpha occ. eigenvalues -- -0.31545 -0.31008 -0.30793 -0.26226 -0.25944 Alpha virt. eigenvalues -- -0.00130 0.07834 0.10988 0.12299 0.13133 Alpha virt. eigenvalues -- 0.15063 0.15656 0.15935 0.16779 0.17334 Alpha virt. eigenvalues -- 0.17779 0.17872 0.18771 0.19266 0.19942 Alpha virt. eigenvalues -- 0.23916 0.24401 0.25026 0.26241 0.26994 Alpha virt. eigenvalues -- 0.28245 0.32626 0.43066 0.43925 0.46131 Alpha virt. eigenvalues -- 0.46774 0.47546 0.51787 0.51917 0.52676 Alpha virt. eigenvalues -- 0.53029 0.55072 0.56297 0.56797 0.61945 Alpha virt. eigenvalues -- 0.63077 0.64960 0.66303 0.70309 0.70516 Alpha virt. eigenvalues -- 0.71397 0.74569 0.74652 0.78083 0.82075 Alpha virt. eigenvalues -- 0.82479 0.83020 0.87584 0.87611 0.89186 Alpha virt. eigenvalues -- 0.90159 0.90328 0.91407 0.92422 0.92663 Alpha virt. eigenvalues -- 0.93936 0.94248 0.96632 0.97190 0.97693 Alpha virt. eigenvalues -- 0.98256 1.04247 1.10797 1.17759 1.21237 Alpha virt. eigenvalues -- 1.36619 1.37529 1.40633 1.41419 1.47117 Alpha virt. eigenvalues -- 1.51901 1.59450 1.61716 1.70115 1.70493 Alpha virt. eigenvalues -- 1.74304 1.77147 1.83350 1.89135 1.90374 Alpha virt. eigenvalues -- 1.91199 1.91730 1.92534 1.95909 1.98827 Alpha virt. eigenvalues -- 1.99194 2.02463 2.06570 2.10062 2.14508 Alpha virt. eigenvalues -- 2.19191 2.22479 2.22767 2.30927 2.33793 Alpha virt. eigenvalues -- 2.36936 2.37773 2.39099 2.42927 2.44665 Alpha virt. eigenvalues -- 2.49707 2.61571 2.63706 2.70168 2.71956 Alpha virt. eigenvalues -- 2.79174 2.79724 4.11318 4.22628 4.25443 Alpha virt. eigenvalues -- 4.33852 4.54762 4.54950 4.63147 8.70183 Alpha virt. eigenvalues -- 74.08685 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.010767 0.381567 -0.044537 -0.014026 -0.032751 0.374322 2 C 0.381567 4.994644 0.381567 -0.042277 -0.015022 -0.042277 3 C -0.044537 0.381567 5.010767 0.374322 -0.032751 -0.014026 4 C -0.014026 -0.042277 0.374322 5.090156 0.369647 -0.054537 5 C -0.032751 -0.015022 -0.032751 0.369647 4.905160 0.369647 6 C 0.374322 -0.042277 -0.014026 -0.054537 0.369647 5.090156 7 H -0.030040 0.004502 0.000010 0.005508 -0.033627 0.366424 8 H -0.039555 -0.003994 -0.000349 -0.003984 -0.038472 0.354496 9 Br -0.011017 -0.001322 -0.011017 -0.058575 0.256315 -0.058575 10 C 0.004378 0.000174 0.004378 -0.055217 0.367188 -0.055217 11 H -0.000150 0.000003 0.000024 -0.004119 -0.027949 0.005064 12 H 0.000024 0.000003 -0.000150 0.005064 -0.027949 -0.004119 13 H -0.000060 0.000010 -0.000060 -0.004015 -0.029052 -0.004015 14 H -0.000349 -0.003994 -0.039555 0.354496 -0.038472 -0.003984 15 H 0.000010 0.004502 -0.030040 0.366424 -0.033627 0.005508 16 H -0.003756 -0.037021 0.374933 -0.038742 -0.007210 -0.000561 17 H 0.004870 -0.033091 0.367309 -0.032631 0.004533 0.000081 18 H -0.042728 0.372090 -0.042728 -0.003660 -0.001261 -0.003660 19 H -0.032181 0.370200 -0.032181 0.004685 0.000284 0.004685 20 H 0.374933 -0.037021 -0.003756 -0.000561 -0.007210 -0.038742 21 H 0.367309 -0.033091 0.004870 0.000081 0.004533 -0.032631 7 8 9 10 11 12 1 C -0.030040 -0.039555 -0.011017 0.004378 -0.000150 0.000024 2 C 0.004502 -0.003994 -0.001322 0.000174 0.000003 0.000003 3 C 0.000010 -0.000349 -0.011017 0.004378 0.000024 -0.000150 4 C 0.005508 -0.003984 -0.058575 -0.055217 -0.004119 0.005064 5 C -0.033627 -0.038472 0.256315 0.367188 -0.027949 -0.027949 6 C 0.366424 0.354496 -0.058575 -0.055217 0.005064 -0.004119 7 H 0.576755 -0.033496 -0.002202 -0.004324 -0.000075 0.004452 8 H -0.033496 0.615769 0.005620 -0.004430 -0.000064 -0.000077 9 Br -0.002202 0.005620 35.097676 -0.059996 -0.001253 -0.001253 10 C -0.004324 -0.004430 -0.059996 5.164152 0.368687 0.368687 11 H -0.000075 -0.000064 -0.001253 0.368687 0.547151 -0.027390 12 H 0.004452 -0.000077 -0.001253 0.368687 -0.027390 0.547151 13 H -0.000104 0.003971 0.005800 0.350993 -0.028510 -0.028510 14 H -0.000130 0.003004 0.005620 -0.004430 -0.000077 -0.000064 15 H -0.000155 -0.000130 -0.002202 -0.004324 0.004452 -0.000075 16 H -0.000026 0.000073 0.013388 0.000084 0.000001 0.000003 17 H 0.000011 -0.000027 0.000197 -0.000128 -0.000002 0.000002 18 H -0.000036 0.004761 0.000065 -0.000076 0.000001 0.000001 19 H -0.000151 -0.000039 -0.000042 0.000005 -0.000000 -0.000000 20 H -0.003801 0.005696 0.013388 0.000084 0.000003 0.000001 21 H -0.002211 -0.004518 0.000197 -0.000128 0.000002 -0.000002 13 14 15 16 17 18 1 C -0.000060 -0.000349 0.000010 -0.003756 0.004870 -0.042728 2 C 0.000010 -0.003994 0.004502 -0.037021 -0.033091 0.372090 3 C -0.000060 -0.039555 -0.030040 0.374933 0.367309 -0.042728 4 C -0.004015 0.354496 0.366424 -0.038742 -0.032631 -0.003660 5 C -0.029052 -0.038472 -0.033627 -0.007210 0.004533 -0.001261 6 C -0.004015 -0.003984 0.005508 -0.000561 0.000081 -0.003660 7 H -0.000104 -0.000130 -0.000155 -0.000026 0.000011 -0.000036 8 H 0.003971 0.003004 -0.000130 0.000073 -0.000027 0.004761 9 Br 0.005800 0.005620 -0.002202 0.013388 0.000197 0.000065 10 C 0.350993 -0.004430 -0.004324 0.000084 -0.000128 -0.000076 11 H -0.028510 -0.000077 0.004452 0.000001 -0.000002 0.000001 12 H -0.028510 -0.000064 -0.000075 0.000003 0.000002 0.000001 13 H 0.584132 0.003971 -0.000104 -0.000008 -0.000003 0.000003 14 H 0.003971 0.615769 -0.033496 0.005696 -0.004518 0.004761 15 H -0.000104 -0.033496 0.576755 -0.003801 -0.002211 -0.000036 16 H -0.000008 0.005696 -0.003801 0.568832 -0.034163 0.005498 17 H -0.000003 -0.004518 -0.002211 -0.034163 0.603629 -0.004632 18 H 0.000003 0.004761 -0.000036 0.005498 -0.004632 0.622495 19 H 0.000000 -0.000039 -0.000151 -0.004075 -0.002198 -0.036760 20 H -0.000008 0.000073 -0.000026 0.003187 -0.000026 0.005498 21 H -0.000003 -0.000027 0.000011 -0.000026 -0.000153 -0.004632 19 20 21 1 C -0.032181 0.374933 0.367309 2 C 0.370200 -0.037021 -0.033091 3 C -0.032181 -0.003756 0.004870 4 C 0.004685 -0.000561 0.000081 5 C 0.000284 -0.007210 0.004533 6 C 0.004685 -0.038742 -0.032631 7 H -0.000151 -0.003801 -0.002211 8 H -0.000039 0.005696 -0.004518 9 Br -0.000042 0.013388 0.000197 10 C 0.000005 0.000084 -0.000128 11 H -0.000000 0.000003 0.000002 12 H -0.000000 0.000001 -0.000002 13 H 0.000000 -0.000008 -0.000003 14 H -0.000039 0.000073 -0.000027 15 H -0.000151 -0.000026 0.000011 16 H -0.004075 0.003187 -0.000026 17 H -0.002198 -0.000026 -0.000153 18 H -0.036760 0.005498 -0.004632 19 H 0.598266 -0.004075 -0.002198 20 H -0.004075 0.568832 -0.034163 21 H -0.002198 -0.034163 0.603629 Mulliken charges: 1 1 C -0.267030 2 C -0.260150 3 C -0.267030 4 C -0.258038 5 C 0.048047 6 C -0.258038 7 H 0.152714 8 H 0.135746 9 Br -0.190815 10 C -0.440540 11 H 0.164203 12 H 0.164203 13 H 0.145574 14 H 0.135746 15 H 0.152714 16 H 0.157695 17 H 0.133151 18 H 0.125039 19 H 0.135966 20 H 0.157695 21 H 0.133151 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023815 2 C 0.000854 3 C 0.023815 4 C 0.030422 5 C 0.048047 6 C 0.030422 9 Br -0.190815 10 C 0.033438 APT charges: 1 1 C 0.095374 2 C 0.124585 3 C 0.095374 4 C 0.019873 5 C 0.454864 6 C 0.019873 7 H -0.026921 8 H -0.046690 9 Br -0.381993 10 C -0.005533 11 H -0.001714 12 H -0.001714 13 H -0.022850 14 H -0.046690 15 H -0.026921 16 H -0.014659 17 H -0.056205 18 H -0.053074 19 H -0.054115 20 H -0.014659 21 H -0.056205 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.024510 2 C 0.017396 3 C 0.024510 4 C -0.053738 5 C 0.454864 6 C -0.053738 9 Br -0.381993 10 C -0.031811 Electronic spatial extent (au): = 1409.7170 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2894 Y= -0.2641 Z= 0.0000 Tot= 2.3046 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4071 YY= -61.9531 ZZ= -62.5535 XY= 1.1604 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4359 YY= 1.0182 ZZ= 0.4177 XY= 1.1604 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 48.0037 YYY= -10.6787 ZZZ= -0.0000 XYY= 15.3255 XXY= -2.4587 XXZ= -0.0000 XZZ= 15.0333 YZZ= -3.9510 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -668.7489 YYYY= -698.7595 ZZZZ= -380.9293 XXXY= 121.7511 XXXZ= 0.0000 YYYX= 113.9548 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -234.7959 XXZZ= -180.1004 YYZZ= -179.7896 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 35.2926 N-N= 6.471361980611D+02 E-N=-8.062817088153D+03 KE= 2.827730970606D+03 Symmetry A' KE= 2.367737415755D+03 Symmetry A" KE= 4.599935548506D+02 Exact polarizability: 95.562 -2.345 87.853 -0.000 0.000 80.002 Approx polarizability: 153.153 6.411 118.383 -0.000 -0.000 115.266 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.1730 -0.0070 0.0099 0.0104 1.7226 6.0695 Low frequencies --- 124.8375 183.1865 246.5556 Diagonal vibrational polarizability: 7.0871678 1.4162489 1.0570140 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 -- 124.8374 183.1861 246.5556 Red. masses -- 3.9568 2.9079 2.6420 Frc consts -- 0.0363 0.0575 0.0946 IR Inten -- 0.4505 0.3928 0.6604 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.09 0.03 0.21 0.01 -0.08 -0.11 0.01 0.01 2 6 0.28 0.04 0.00 -0.00 0.00 0.03 0.03 0.16 -0.00 3 6 0.13 -0.09 -0.03 -0.21 -0.01 -0.08 -0.11 0.01 -0.01 4 6 -0.06 -0.09 0.01 -0.07 -0.01 -0.04 -0.13 0.00 0.05 5 6 -0.04 -0.08 -0.00 -0.00 0.00 -0.06 -0.01 0.02 -0.00 6 6 -0.06 -0.09 -0.01 0.07 0.01 -0.04 -0.13 0.00 -0.05 7 1 -0.15 -0.17 0.01 0.08 -0.02 -0.06 -0.26 -0.02 0.02 8 1 -0.10 0.02 -0.09 0.04 0.11 0.01 -0.14 0.01 -0.21 9 35 -0.08 0.08 0.00 0.00 -0.00 0.07 0.05 -0.04 -0.00 10 6 0.06 -0.09 -0.00 -0.00 0.00 -0.13 0.16 0.01 0.00 11 1 0.09 -0.06 -0.00 -0.04 0.05 -0.17 0.23 0.08 0.00 12 1 0.09 -0.06 0.00 0.04 -0.05 -0.17 0.23 0.08 -0.00 13 1 0.08 -0.15 -0.00 -0.00 -0.00 -0.11 0.21 -0.15 -0.00 14 1 -0.10 0.02 0.09 -0.04 -0.11 0.01 -0.14 0.01 0.21 15 1 -0.15 -0.17 -0.01 -0.08 0.02 -0.06 -0.26 -0.02 -0.02 16 1 0.17 -0.23 -0.11 -0.26 0.07 -0.29 -0.10 -0.04 -0.14 17 1 0.11 -0.04 0.00 -0.42 -0.09 0.01 -0.18 -0.03 0.01 18 1 0.22 0.29 0.00 -0.00 0.00 0.23 -0.03 0.43 -0.00 19 1 0.52 0.03 -0.00 0.00 0.00 -0.01 0.31 0.14 -0.00 20 1 0.17 -0.23 0.11 0.26 -0.07 -0.29 -0.10 -0.04 0.14 21 1 0.11 -0.04 -0.00 0.42 0.09 0.01 -0.18 -0.03 -0.01 4 5 6 A" A" A' Frequencies -- 264.8609 280.0510 286.2801 Red. masses -- 1.0273 1.9285 3.6024 Frc consts -- 0.0425 0.0891 0.1739 IR Inten -- 0.0539 0.0076 4.2352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.00 0.06 -0.03 0.02 0.05 0.06 -0.03 2 6 0.00 0.00 -0.02 -0.00 0.00 0.07 -0.04 0.00 -0.00 3 6 0.02 -0.00 -0.00 -0.06 0.03 0.02 0.05 0.06 0.03 4 6 -0.00 -0.00 0.01 0.12 0.01 -0.08 0.07 0.05 -0.01 5 6 -0.00 0.00 0.00 0.00 0.00 -0.03 0.05 0.04 0.00 6 6 0.00 0.00 0.01 -0.12 -0.01 -0.08 0.07 0.05 0.01 7 1 0.01 0.01 0.01 -0.33 -0.16 -0.03 0.12 0.09 -0.00 8 1 0.01 -0.01 0.01 -0.18 0.12 -0.30 0.07 0.05 0.07 9 35 0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.11 -0.05 0.00 10 6 0.00 0.00 -0.02 0.00 0.00 0.15 0.31 0.02 -0.00 11 1 -0.49 0.05 -0.32 -0.11 -0.14 0.16 0.44 0.15 0.01 12 1 0.49 -0.05 -0.32 0.11 0.14 0.16 0.44 0.15 -0.01 13 1 0.00 -0.00 0.54 0.00 -0.00 0.34 0.39 -0.25 -0.00 14 1 -0.01 0.01 0.01 0.18 -0.12 -0.30 0.07 0.05 -0.07 15 1 -0.01 -0.01 0.01 0.33 0.16 -0.03 0.12 0.09 0.00 16 1 0.02 -0.02 0.02 -0.10 0.14 -0.05 0.05 0.09 0.12 17 1 0.04 0.00 -0.01 -0.16 0.01 0.07 0.11 0.08 -0.01 18 1 -0.00 0.00 -0.03 -0.00 -0.00 0.15 -0.01 -0.14 -0.00 19 1 0.00 0.00 -0.01 -0.00 0.00 0.07 -0.19 0.01 -0.00 20 1 -0.02 0.02 0.02 0.10 -0.14 -0.05 0.05 0.09 -0.12 21 1 -0.04 -0.00 -0.01 0.16 -0.01 0.07 0.11 0.08 0.01 7 8 9 A' A" A' Frequencies -- 366.0014 366.6937 441.2150 Red. masses -- 1.7695 2.3333 3.1887 Frc consts -- 0.1397 0.1849 0.3657 IR Inten -- 1.5250 0.0335 0.5042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 0.07 0.02 0.06 0.01 0.03 -0.04 0.13 2 6 0.08 0.05 0.00 0.00 0.00 -0.01 0.10 -0.21 0.00 3 6 -0.08 -0.01 -0.07 -0.02 -0.06 0.01 0.03 -0.04 -0.13 4 6 0.11 -0.02 -0.04 0.13 -0.05 0.10 -0.07 0.01 -0.07 5 6 0.07 0.02 -0.00 0.00 0.00 0.16 -0.05 0.17 -0.00 6 6 0.11 -0.02 0.04 -0.13 0.05 0.10 -0.07 0.01 0.07 7 1 0.25 0.06 -0.02 -0.33 0.02 0.20 -0.14 -0.18 0.03 8 1 0.16 -0.16 0.16 -0.18 0.16 -0.08 -0.10 0.07 -0.06 9 35 -0.03 -0.01 0.00 -0.00 -0.00 -0.03 0.01 -0.02 0.00 10 6 -0.02 0.03 0.00 0.00 0.00 -0.14 0.03 0.23 0.00 11 1 -0.04 -0.01 -0.00 0.05 0.26 -0.24 0.06 0.26 0.00 12 1 -0.04 -0.01 0.00 -0.05 -0.26 -0.24 0.06 0.26 -0.00 13 1 -0.03 0.09 0.00 0.00 0.00 -0.30 0.05 0.17 0.00 14 1 0.16 -0.16 -0.16 0.18 -0.16 -0.08 -0.10 0.07 0.06 15 1 0.25 0.06 0.02 0.33 -0.02 0.20 -0.14 -0.18 -0.03 16 1 -0.14 0.11 -0.31 -0.06 0.04 -0.07 0.02 -0.05 -0.27 17 1 -0.31 -0.12 0.02 -0.09 -0.19 0.00 -0.14 0.03 -0.00 18 1 0.03 0.28 -0.00 0.00 0.00 0.03 0.16 -0.45 0.00 19 1 0.30 0.04 0.00 0.00 0.00 -0.09 -0.17 -0.20 0.00 20 1 -0.14 0.11 0.31 0.06 -0.04 -0.07 0.02 -0.05 0.27 21 1 -0.31 -0.12 -0.02 0.09 0.19 0.00 -0.14 0.03 0.00 10 11 12 A" A' A' Frequencies -- 467.3386 494.2616 563.6247 Red. masses -- 3.1962 2.3581 1.8170 Frc consts -- 0.4113 0.3394 0.3401 IR Inten -- 0.0812 17.8522 3.0832 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.17 0.14 0.01 -0.02 -0.02 -0.02 -0.09 -0.07 2 6 -0.00 0.00 0.09 -0.02 -0.01 0.00 -0.04 0.02 -0.00 3 6 -0.00 -0.17 0.14 0.01 -0.02 0.02 -0.02 -0.09 0.07 4 6 -0.04 -0.15 -0.12 0.03 -0.01 0.13 -0.01 -0.05 -0.02 5 6 -0.00 -0.00 -0.10 0.27 0.03 -0.00 0.01 0.09 0.00 6 6 0.04 0.15 -0.12 0.03 -0.01 -0.13 -0.01 -0.05 0.02 7 1 -0.05 0.02 -0.13 -0.28 -0.09 0.02 0.13 0.02 -0.03 8 1 -0.00 0.26 -0.19 -0.00 0.04 -0.49 0.05 -0.18 0.11 9 35 -0.00 -0.00 0.01 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 10 6 0.00 -0.00 -0.06 -0.02 0.06 -0.00 0.00 0.18 -0.00 11 1 0.00 0.02 -0.07 -0.14 -0.07 -0.01 -0.02 0.15 -0.00 12 1 -0.00 -0.02 -0.07 -0.14 -0.07 0.01 -0.02 0.15 0.00 13 1 0.00 -0.00 -0.08 -0.10 0.35 0.00 -0.01 0.23 -0.00 14 1 0.00 -0.26 -0.19 -0.00 0.04 0.49 0.05 -0.18 -0.11 15 1 0.05 -0.02 -0.13 -0.28 -0.09 -0.02 0.13 0.02 0.03 16 1 0.06 -0.32 0.30 -0.01 0.04 -0.03 0.05 -0.21 0.32 17 1 0.19 0.03 0.11 -0.04 -0.12 0.01 0.26 0.04 -0.03 18 1 -0.00 0.00 0.17 -0.00 -0.07 -0.00 -0.12 0.36 -0.00 19 1 0.00 0.00 -0.16 -0.08 -0.00 -0.00 0.33 0.00 0.00 20 1 -0.06 0.32 0.30 -0.01 0.04 0.03 0.05 -0.21 -0.32 21 1 -0.19 -0.03 0.11 -0.04 -0.12 -0.01 0.26 0.04 0.03 13 14 15 A' A" A' Frequencies -- 770.5613 788.0744 854.2502 Red. masses -- 2.8686 1.5035 2.7265 Frc consts -- 1.0035 0.5501 1.1723 IR Inten -- 13.6812 0.3872 2.8443 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.12 -0.07 0.05 0.04 0.06 0.01 0.15 2 6 -0.05 0.02 0.00 -0.00 -0.00 0.05 -0.14 0.20 0.00 3 6 -0.02 0.05 -0.12 0.07 -0.05 0.04 0.06 0.01 -0.15 4 6 -0.05 -0.02 -0.19 0.09 -0.03 -0.02 0.05 -0.10 0.04 5 6 0.20 0.01 0.00 0.00 0.00 -0.08 -0.08 -0.01 -0.00 6 6 -0.05 -0.02 0.19 -0.09 0.03 -0.02 0.05 -0.10 -0.04 7 1 -0.17 -0.07 0.25 0.25 0.16 -0.15 0.03 -0.32 -0.13 8 1 -0.05 -0.04 -0.01 0.01 -0.19 0.28 0.02 -0.05 -0.07 9 35 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 10 6 0.03 -0.09 0.00 -0.00 0.00 -0.02 -0.02 0.06 -0.00 11 1 -0.11 -0.24 -0.01 -0.01 -0.09 0.02 0.04 0.12 0.00 12 1 -0.11 -0.24 0.01 0.01 0.09 0.02 0.04 0.12 -0.00 13 1 -0.05 0.19 -0.00 -0.00 -0.00 0.04 0.02 -0.05 0.00 14 1 -0.05 -0.04 0.01 -0.01 0.19 0.28 0.02 -0.05 0.07 15 1 -0.17 -0.07 -0.25 -0.25 -0.16 -0.15 0.03 -0.32 0.13 16 1 0.05 -0.08 0.15 -0.03 0.19 -0.25 0.07 -0.02 -0.09 17 1 0.22 0.32 -0.15 -0.26 -0.21 0.17 0.19 -0.19 -0.31 18 1 -0.09 0.16 0.00 -0.00 0.00 -0.07 -0.09 -0.03 -0.00 19 1 0.08 0.01 0.00 0.00 -0.00 -0.05 -0.38 0.22 0.00 20 1 0.05 -0.08 -0.15 0.03 -0.19 -0.25 0.07 -0.02 0.09 21 1 0.22 0.32 0.15 0.26 0.21 0.17 0.19 -0.19 0.31 16 17 18 A' A" A" Frequencies -- 872.5117 891.0578 943.7318 Red. masses -- 1.4423 2.2652 1.3830 Frc consts -- 0.6469 1.0597 0.7257 IR Inten -- 7.5003 0.6488 2.3088 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.04 -0.05 -0.09 -0.07 0.07 -0.01 -0.04 2 6 -0.08 -0.10 0.00 0.00 0.00 0.14 0.00 -0.00 0.01 3 6 0.01 -0.02 -0.04 0.05 0.09 -0.07 -0.07 0.01 -0.04 4 6 0.07 0.04 -0.01 -0.01 -0.13 -0.08 0.10 -0.02 0.01 5 6 -0.06 0.01 0.00 0.00 0.00 0.12 0.00 0.00 -0.02 6 6 0.07 0.04 0.01 0.01 0.13 -0.08 -0.10 0.02 0.01 7 1 -0.15 -0.19 0.04 0.05 0.34 -0.02 0.15 0.16 -0.07 8 1 -0.02 0.26 -0.18 0.05 0.04 0.00 -0.06 -0.01 0.31 9 35 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 6 -0.03 -0.02 0.00 0.00 0.00 0.06 -0.00 -0.00 -0.02 11 1 0.07 0.07 0.01 -0.00 0.37 -0.12 -0.00 -0.10 0.02 12 1 0.07 0.07 -0.01 0.00 -0.37 -0.12 0.00 0.10 0.02 13 1 0.03 -0.22 -0.00 -0.00 0.00 -0.15 0.00 -0.00 0.04 14 1 -0.02 0.26 0.18 -0.05 -0.04 0.00 0.06 0.01 0.31 15 1 -0.15 -0.19 -0.04 -0.05 -0.34 -0.02 -0.15 -0.16 -0.07 16 1 -0.06 0.19 0.11 0.05 0.09 -0.09 -0.05 0.03 0.35 17 1 0.02 -0.05 -0.06 -0.03 0.23 0.03 0.25 0.08 -0.20 18 1 -0.20 0.42 0.00 0.00 -0.00 0.07 0.00 -0.00 0.39 19 1 0.47 -0.13 0.00 -0.00 0.00 0.40 0.00 -0.00 -0.01 20 1 -0.06 0.19 -0.11 -0.05 -0.09 -0.09 0.05 -0.03 0.35 21 1 0.02 -0.05 0.06 0.03 -0.23 0.03 -0.25 -0.08 -0.20 19 20 21 A' A" A' Frequencies -- 978.6115 1005.8167 1037.6166 Red. masses -- 2.2104 1.5243 1.5400 Frc consts -- 1.2472 0.9086 0.9769 IR Inten -- 10.2350 0.3151 1.4537 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.11 0.04 0.03 0.05 0.04 -0.08 0.03 2 6 0.03 -0.06 -0.00 -0.00 0.00 -0.08 -0.06 0.01 -0.00 3 6 -0.05 -0.03 -0.11 -0.04 -0.03 0.05 0.04 -0.08 -0.03 4 6 -0.02 0.10 0.11 0.01 0.06 -0.06 -0.04 0.08 0.00 5 6 0.04 0.12 0.00 0.00 -0.00 0.07 -0.01 -0.03 0.00 6 6 -0.02 0.10 -0.11 -0.01 -0.06 -0.06 -0.04 0.08 -0.00 7 1 0.19 0.18 -0.19 0.13 -0.09 -0.16 0.03 0.21 0.02 8 1 0.10 -0.21 -0.02 0.05 -0.23 0.02 -0.07 0.23 0.20 9 35 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 10 6 -0.05 -0.11 0.00 -0.00 0.00 0.11 0.10 -0.00 0.00 11 1 0.07 -0.03 0.02 -0.01 0.46 -0.12 -0.17 -0.20 -0.04 12 1 0.07 -0.03 -0.02 0.01 -0.46 -0.12 -0.17 -0.20 0.04 13 1 0.02 -0.33 -0.00 -0.00 -0.00 -0.18 -0.04 0.46 -0.00 14 1 0.10 -0.21 0.02 -0.05 0.23 0.02 -0.07 0.23 -0.20 15 1 0.19 0.18 0.19 -0.13 0.09 -0.16 0.03 0.21 -0.02 16 1 0.07 -0.31 0.09 -0.08 0.11 0.13 0.02 -0.03 -0.11 17 1 0.23 0.08 -0.22 -0.01 -0.01 0.04 0.02 -0.34 -0.13 18 1 0.02 -0.02 -0.00 0.00 -0.00 0.05 -0.08 0.07 0.00 19 1 0.06 -0.07 -0.00 -0.00 0.00 -0.42 0.03 0.00 -0.00 20 1 0.07 -0.31 -0.09 0.08 -0.11 0.13 0.02 -0.03 0.11 21 1 0.23 0.08 0.22 0.01 0.01 0.04 0.02 -0.34 0.13 22 23 24 A' A" A" Frequencies -- 1058.3940 1093.7955 1128.2853 Red. masses -- 1.8379 1.8138 1.1250 Frc consts -- 1.2130 1.2785 0.8438 IR Inten -- 2.6663 0.0039 0.7506 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 0.04 -0.04 0.10 -0.08 0.02 -0.02 0.01 2 6 0.01 -0.11 0.00 0.00 0.00 0.15 -0.00 0.00 -0.01 3 6 -0.01 0.10 -0.04 0.04 -0.10 -0.08 -0.02 0.02 0.01 4 6 -0.03 -0.05 0.09 -0.01 0.08 -0.01 0.03 -0.00 0.02 5 6 -0.06 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 6 6 -0.03 -0.05 -0.09 0.01 -0.08 -0.01 -0.03 0.00 0.02 7 1 0.17 -0.17 -0.26 -0.01 -0.10 -0.00 0.10 -0.29 -0.19 8 1 -0.01 -0.07 0.09 0.05 -0.23 -0.13 -0.11 0.26 0.21 9 35 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 6 0.10 0.02 0.00 -0.00 0.00 0.03 -0.00 0.00 0.05 11 1 -0.17 -0.18 -0.05 -0.01 0.11 -0.02 -0.01 0.21 -0.05 12 1 -0.17 -0.18 0.05 0.01 -0.11 -0.02 0.01 -0.21 -0.05 13 1 -0.05 0.49 -0.00 0.00 -0.00 -0.04 0.00 -0.00 -0.10 14 1 -0.01 -0.07 -0.09 -0.05 0.23 -0.13 0.11 -0.26 0.21 15 1 0.17 -0.17 0.26 0.01 0.10 -0.00 -0.10 0.29 -0.19 16 1 -0.01 0.15 0.10 0.06 -0.15 -0.08 0.06 -0.23 -0.10 17 1 0.01 0.24 0.01 0.12 -0.33 -0.22 0.05 -0.08 -0.07 18 1 -0.04 0.14 0.00 0.00 -0.00 0.45 -0.00 -0.00 -0.29 19 1 0.24 -0.11 0.00 -0.00 0.00 0.36 -0.00 0.00 0.38 20 1 -0.01 0.15 -0.10 -0.06 0.15 -0.08 -0.06 0.23 -0.10 21 1 0.01 0.24 -0.01 -0.12 0.33 -0.22 -0.05 0.08 -0.07 25 26 27 A' A' A" Frequencies -- 1153.0663 1174.2929 1175.6327 Red. masses -- 2.9823 2.1895 1.4908 Frc consts -- 2.3362 1.7789 1.2140 IR Inten -- 3.1604 29.9306 1.6906 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 -0.07 0.11 0.04 0.01 0.01 0.06 -0.04 2 6 -0.06 0.04 -0.00 -0.10 -0.06 0.00 0.00 0.00 0.07 3 6 0.07 -0.03 0.07 0.11 0.04 -0.01 -0.01 -0.06 -0.04 4 6 -0.03 -0.03 -0.02 -0.12 -0.04 0.03 0.03 0.09 -0.03 5 6 -0.01 0.35 -0.00 0.16 -0.04 0.00 -0.00 0.00 0.09 6 6 -0.03 -0.03 0.02 -0.12 -0.04 -0.03 -0.03 -0.09 -0.03 7 1 0.14 -0.35 -0.22 0.13 0.17 -0.07 0.02 0.06 0.00 8 1 -0.03 -0.02 0.03 -0.07 -0.10 0.27 -0.07 0.06 0.19 9 35 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 6 0.03 -0.16 -0.00 -0.09 0.03 -0.00 0.00 -0.00 -0.02 11 1 -0.09 -0.32 0.00 0.17 0.20 0.06 0.02 -0.08 0.03 12 1 -0.09 -0.32 -0.00 0.17 0.20 -0.06 -0.02 0.08 0.03 13 1 -0.01 -0.04 -0.00 0.03 -0.35 0.00 -0.00 0.00 0.07 14 1 -0.03 -0.02 -0.03 -0.07 -0.10 -0.27 0.07 -0.06 0.19 15 1 0.14 -0.35 0.22 0.13 0.17 0.07 -0.02 -0.06 0.00 16 1 -0.00 0.14 -0.11 0.03 0.23 -0.17 0.09 -0.37 -0.15 17 1 -0.17 -0.07 0.19 -0.10 -0.13 0.03 -0.08 0.42 0.19 18 1 -0.06 0.05 0.00 -0.16 0.23 -0.00 0.00 -0.00 -0.14 19 1 -0.02 0.04 0.00 0.22 -0.07 -0.00 -0.00 0.00 -0.23 20 1 -0.00 0.14 0.11 0.03 0.23 0.17 -0.09 0.37 -0.15 21 1 -0.17 -0.07 -0.19 -0.10 -0.13 -0.03 0.08 -0.42 0.19 28 29 30 A" A' A" Frequencies -- 1273.2701 1289.6520 1317.5184 Red. masses -- 1.9276 1.3044 1.2484 Frc consts -- 1.8412 1.2782 1.2768 IR Inten -- 2.2563 19.3080 1.5459 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.04 -0.06 -0.02 0.00 -0.07 -0.01 -0.02 2 6 0.00 0.00 -0.06 0.10 0.03 -0.00 0.00 -0.00 0.00 3 6 -0.04 -0.01 0.04 -0.06 -0.02 -0.00 0.07 0.01 -0.02 4 6 0.01 -0.02 -0.08 -0.02 -0.02 0.01 -0.03 -0.02 -0.00 5 6 0.00 0.00 0.23 0.07 0.02 -0.00 -0.00 0.00 0.08 6 6 -0.01 0.02 -0.08 -0.02 -0.02 -0.01 0.03 0.02 -0.00 7 1 0.14 -0.14 -0.23 0.06 -0.14 -0.11 0.08 -0.36 -0.20 8 1 0.08 -0.21 -0.05 -0.13 0.35 0.25 -0.05 0.28 0.11 9 35 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 10 6 -0.00 -0.00 -0.10 -0.03 -0.00 0.00 0.00 -0.00 -0.03 11 1 0.06 -0.28 0.08 0.06 0.03 0.03 0.03 -0.07 0.03 12 1 -0.06 0.28 0.08 0.06 0.03 -0.03 -0.03 0.07 0.03 13 1 -0.00 0.00 0.22 0.00 -0.08 -0.00 0.00 -0.00 0.10 14 1 -0.08 0.21 -0.05 -0.13 0.35 -0.25 0.05 -0.28 0.11 15 1 -0.14 0.14 -0.23 0.06 -0.14 0.11 -0.08 0.36 -0.20 16 1 -0.04 -0.01 0.04 -0.14 0.26 0.28 0.02 0.18 -0.07 17 1 0.04 -0.14 -0.06 0.12 -0.11 -0.14 -0.02 0.01 0.02 18 1 0.00 -0.00 -0.30 0.14 -0.15 0.00 0.00 -0.00 0.51 19 1 -0.00 0.00 0.51 -0.10 0.04 -0.00 0.00 -0.00 -0.29 20 1 0.04 0.01 0.04 -0.14 0.26 -0.28 -0.02 -0.18 -0.07 21 1 -0.04 0.14 -0.06 0.12 -0.11 0.14 0.02 -0.01 0.02 31 32 33 A' A" A" Frequencies -- 1318.4401 1370.7352 1389.5537 Red. masses -- 1.2578 1.4063 1.4069 Frc consts -- 1.2882 1.5569 1.6005 IR Inten -- 4.2753 0.5744 0.8012 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.01 0.00 0.03 -0.04 -0.03 0.09 -0.01 2 6 -0.05 0.04 0.00 -0.00 0.00 -0.04 -0.00 0.00 -0.09 3 6 0.00 -0.06 -0.01 -0.00 -0.03 -0.04 0.03 -0.09 -0.01 4 6 0.01 0.04 0.01 0.04 -0.08 0.08 -0.02 0.05 -0.02 5 6 0.06 -0.07 0.00 -0.00 -0.00 -0.04 -0.00 0.00 -0.01 6 6 0.01 0.04 -0.01 -0.04 0.08 0.08 0.02 -0.05 -0.02 7 1 0.11 -0.24 -0.19 0.07 -0.29 -0.14 -0.06 0.07 0.09 8 1 -0.06 0.27 0.13 0.09 -0.35 -0.21 -0.06 0.20 0.13 9 35 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 10 6 -0.01 0.01 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.01 11 1 0.06 0.06 0.02 -0.03 0.00 -0.01 -0.00 0.04 -0.01 12 1 0.06 0.06 -0.02 0.03 -0.00 -0.01 0.00 -0.04 -0.01 13 1 -0.01 0.00 0.00 -0.00 -0.00 -0.06 0.00 -0.00 -0.02 14 1 -0.06 0.27 -0.13 -0.09 0.35 -0.21 0.06 -0.20 0.13 15 1 0.11 -0.24 0.19 -0.07 0.29 -0.14 0.06 -0.07 0.09 16 1 0.06 -0.24 -0.12 0.01 -0.06 0.02 -0.10 0.31 0.18 17 1 -0.13 0.36 0.24 -0.09 0.37 0.17 -0.11 0.18 0.18 18 1 -0.06 0.04 0.00 -0.00 0.00 0.16 -0.00 0.00 0.09 19 1 -0.07 0.04 -0.00 0.00 0.00 0.17 -0.00 0.00 0.61 20 1 0.06 -0.24 0.12 -0.01 0.06 0.02 0.10 -0.31 0.18 21 1 -0.13 0.36 -0.24 0.09 -0.37 0.17 0.11 -0.18 0.18 34 35 36 A" A' A' Frequencies -- 1402.7912 1403.6373 1412.7268 Red. masses -- 1.4324 1.5403 1.5068 Frc consts -- 1.6607 1.7880 1.7719 IR Inten -- 0.0351 1.7858 0.8101 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.05 0.07 0.04 -0.10 0.04 0.02 -0.05 0.05 2 6 -0.00 -0.00 -0.15 0.01 0.06 -0.00 -0.01 0.02 0.00 3 6 0.00 0.05 0.07 0.04 -0.10 -0.04 0.02 -0.05 -0.05 4 6 0.01 0.01 -0.03 -0.04 0.07 -0.01 0.03 -0.09 0.06 5 6 0.00 0.00 -0.00 -0.01 -0.06 0.00 -0.03 0.08 0.00 6 6 -0.01 -0.01 -0.03 -0.04 0.07 0.01 0.03 -0.09 -0.06 7 1 -0.07 0.15 0.08 0.02 -0.04 -0.07 -0.09 0.44 0.24 8 1 0.01 -0.06 0.06 0.10 -0.34 -0.13 -0.06 0.20 0.08 9 35 -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 0.01 0.02 -0.00 0.00 -0.05 -0.00 11 1 -0.00 -0.00 -0.00 -0.04 -0.01 -0.01 -0.01 0.08 -0.06 12 1 0.00 0.00 -0.00 -0.04 -0.01 0.01 -0.01 0.08 0.06 13 1 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.03 0.09 0.00 14 1 -0.01 0.06 0.06 0.10 -0.34 0.13 -0.06 0.20 -0.08 15 1 0.07 -0.15 0.08 0.02 -0.04 0.07 -0.09 0.44 -0.24 16 1 0.11 -0.32 -0.25 -0.13 0.46 0.20 -0.03 0.12 0.06 17 1 -0.04 -0.03 0.07 -0.04 0.18 0.12 -0.06 0.33 0.14 18 1 -0.00 0.00 0.69 0.05 -0.11 0.00 -0.03 0.05 -0.00 19 1 0.00 -0.00 0.22 -0.05 0.06 0.00 -0.08 0.03 -0.00 20 1 -0.11 0.32 -0.25 -0.13 0.46 -0.20 -0.03 0.12 -0.06 21 1 0.04 0.03 0.07 -0.04 0.18 -0.12 -0.06 0.33 -0.14 37 38 39 A' A" A' Frequencies -- 1441.1757 1496.2047 1507.0687 Red. masses -- 1.2296 1.0859 1.0913 Frc consts -- 1.5046 1.4322 1.4604 IR Inten -- 5.1922 0.8511 2.9836 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.00 2 6 0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.03 0.02 0.00 3 6 0.00 0.00 0.01 0.01 0.01 -0.00 -0.00 0.00 -0.00 4 6 -0.01 0.02 -0.01 0.02 0.04 0.04 0.02 0.02 0.04 5 6 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.00 6 6 -0.01 0.02 0.01 -0.02 -0.04 0.04 0.02 0.02 -0.04 7 1 -0.00 -0.08 -0.03 0.40 0.21 -0.12 -0.38 -0.16 0.13 8 1 0.02 -0.07 -0.01 -0.12 0.21 -0.40 0.10 -0.16 0.39 9 35 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.02 -0.14 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 11 1 0.19 0.48 -0.17 0.11 0.08 0.01 0.09 -0.08 0.09 12 1 0.19 0.48 0.17 -0.11 -0.08 0.01 0.09 -0.08 -0.09 13 1 -0.20 0.56 0.00 -0.00 0.00 0.20 -0.02 0.05 0.00 14 1 0.02 -0.07 0.01 0.12 -0.21 -0.40 0.10 -0.16 -0.39 15 1 -0.00 -0.08 0.03 -0.40 -0.21 -0.12 -0.38 -0.16 -0.13 16 1 -0.00 0.01 0.00 0.03 -0.06 0.06 0.01 -0.03 0.01 17 1 0.01 -0.06 -0.02 -0.08 -0.03 0.04 -0.02 0.01 0.02 18 1 0.01 -0.02 0.00 -0.00 0.00 0.06 0.06 -0.30 -0.00 19 1 0.02 -0.00 0.00 -0.00 0.00 0.02 0.30 -0.00 -0.00 20 1 -0.00 0.01 -0.00 -0.03 0.06 0.06 0.01 -0.03 -0.01 21 1 0.01 -0.06 0.02 0.08 0.03 0.04 -0.02 0.01 -0.02 40 41 42 A" A" A' Frequencies -- 1516.1048 1518.0697 1518.6476 Red. masses -- 1.0869 1.0555 1.0785 Frc consts -- 1.4720 1.4332 1.4656 IR Inten -- 7.8818 3.3835 5.5126 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.04 0.01 0.01 0.01 -0.02 -0.01 -0.02 2 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.05 0.04 0.00 3 6 0.02 0.03 -0.04 -0.01 -0.01 0.01 -0.02 -0.01 0.02 4 6 -0.00 -0.01 -0.01 -0.00 -0.01 0.00 -0.00 -0.01 -0.01 5 6 0.00 -0.00 -0.00 -0.00 0.00 -0.04 0.01 -0.00 -0.00 6 6 0.00 0.01 -0.01 0.00 0.01 0.00 -0.00 -0.01 0.01 7 1 -0.10 -0.05 0.02 -0.10 -0.03 0.05 0.12 0.05 -0.04 8 1 0.03 -0.05 0.10 0.03 -0.07 0.07 -0.04 0.08 -0.10 9 35 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.00 -0.01 -0.00 0.00 -0.05 0.02 -0.00 -0.00 11 1 0.10 0.07 0.01 0.38 0.27 0.05 -0.16 0.09 -0.14 12 1 -0.10 -0.07 0.01 -0.38 -0.27 0.05 -0.16 0.09 0.14 13 1 0.00 -0.00 0.18 -0.00 0.00 0.66 0.04 -0.11 0.00 14 1 -0.03 0.05 0.10 -0.03 0.07 0.07 -0.04 0.08 0.10 15 1 0.10 0.05 0.02 0.10 0.03 0.05 0.12 0.05 0.04 16 1 0.12 -0.21 0.41 -0.04 0.06 -0.12 -0.06 0.07 -0.23 17 1 -0.40 -0.20 0.12 0.12 0.08 -0.03 0.21 0.11 -0.07 18 1 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.09 -0.51 -0.00 19 1 0.00 -0.00 -0.02 -0.00 0.00 0.01 0.53 -0.01 0.00 20 1 -0.12 0.21 0.41 0.04 -0.06 -0.12 -0.06 0.07 0.23 21 1 0.40 0.20 0.12 -0.12 -0.08 -0.03 0.21 0.11 0.07 43 44 45 A' A' A" Frequencies -- 1523.0923 1534.0797 3003.6480 Red. masses -- 1.0507 1.0970 1.0699 Frc consts -- 1.4360 1.5211 5.6869 IR Inten -- 5.1769 4.2544 4.2210 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.01 0.02 0.02 0.04 0.00 0.00 -0.00 2 6 -0.01 0.00 -0.00 -0.03 0.04 0.00 0.00 -0.00 -0.00 3 6 -0.00 -0.01 0.01 0.02 0.02 -0.04 -0.00 -0.00 -0.00 4 6 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.05 0.02 0.01 5 6 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 6 6 -0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.05 -0.02 0.01 7 1 0.10 0.08 -0.02 0.13 0.08 -0.03 -0.09 0.05 -0.13 8 1 -0.03 0.04 -0.13 -0.04 0.06 -0.13 0.65 0.22 -0.03 9 35 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.05 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 11 1 0.43 -0.22 0.36 0.05 -0.02 0.04 0.00 0.00 0.00 12 1 0.43 -0.22 -0.36 0.05 -0.02 -0.04 -0.00 -0.00 0.00 13 1 -0.12 0.31 -0.00 -0.01 0.04 -0.00 0.00 0.00 0.00 14 1 -0.03 0.04 0.13 -0.04 0.06 0.13 -0.65 -0.22 -0.03 15 1 0.10 0.08 0.02 0.13 0.08 0.03 0.09 -0.05 -0.13 16 1 -0.04 0.07 -0.13 0.10 -0.15 0.37 0.05 0.02 -0.00 17 1 0.12 0.07 -0.04 -0.35 -0.16 0.11 0.02 -0.01 0.03 18 1 0.01 -0.08 0.00 0.07 -0.34 -0.00 -0.00 -0.00 0.00 19 1 0.09 -0.00 0.00 0.33 0.01 -0.00 0.00 0.00 0.00 20 1 -0.04 0.07 0.13 0.10 -0.15 -0.37 -0.05 -0.02 -0.00 21 1 0.12 0.07 0.04 -0.35 -0.16 -0.11 -0.02 0.01 0.03 46 47 48 A' A' A' Frequencies -- 3009.8829 3018.4532 3042.2838 Red. masses -- 1.0694 1.0685 1.0431 Frc consts -- 5.7083 5.7359 5.6880 IR Inten -- 27.9626 39.0073 35.9689 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 2 6 0.02 -0.00 0.00 -0.07 0.01 -0.00 -0.00 0.00 -0.00 3 6 0.00 0.00 0.00 0.01 -0.00 0.01 0.00 -0.00 0.00 4 6 -0.04 -0.02 -0.01 -0.01 -0.01 -0.00 -0.01 -0.00 -0.00 5 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 6 -0.04 -0.02 0.01 -0.01 -0.01 0.00 -0.01 -0.00 0.00 7 1 -0.09 0.05 -0.12 -0.02 0.01 -0.03 -0.01 0.01 -0.02 8 1 0.62 0.21 -0.03 0.14 0.05 -0.01 0.10 0.03 -0.01 9 35 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 10 6 0.01 0.01 -0.00 0.00 0.00 0.00 -0.04 -0.04 0.00 11 1 0.02 -0.02 -0.04 0.01 -0.01 -0.02 -0.18 0.14 0.32 12 1 0.02 -0.02 0.04 0.01 -0.01 0.02 -0.18 0.14 -0.32 13 1 -0.14 -0.03 0.00 -0.05 -0.01 0.00 0.79 0.22 -0.00 14 1 0.62 0.21 0.03 0.14 0.05 0.01 0.10 0.03 0.01 15 1 -0.09 0.05 0.12 -0.02 0.01 0.03 -0.01 0.01 0.02 16 1 -0.03 -0.01 0.00 -0.08 -0.03 0.01 -0.02 -0.00 0.00 17 1 -0.01 0.01 -0.03 -0.05 0.03 -0.08 -0.01 0.01 -0.02 18 1 -0.22 -0.06 -0.00 0.88 0.22 -0.00 0.01 0.00 -0.00 19 1 0.01 0.07 -0.00 -0.04 -0.31 0.00 -0.00 -0.00 -0.00 20 1 -0.03 -0.01 -0.00 -0.08 -0.03 -0.01 -0.02 -0.00 -0.00 21 1 -0.01 0.01 0.03 -0.05 0.03 0.08 -0.01 0.01 0.02 49 50 51 A' A" A' Frequencies -- 3050.6475 3051.6797 3074.9559 Red. masses -- 1.0645 1.0604 1.0923 Frc consts -- 5.8368 5.8186 6.0852 IR Inten -- 5.7760 40.2455 58.1466 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 -0.01 -0.03 -0.04 0.01 -0.01 -0.02 2 6 0.01 0.03 -0.00 0.00 0.00 0.00 -0.02 -0.08 0.00 3 6 -0.01 -0.02 0.04 0.01 0.03 -0.04 0.01 -0.01 0.02 4 6 0.01 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 -0.00 5 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 6 6 0.01 -0.00 0.01 0.00 -0.00 0.01 0.00 0.00 0.00 7 1 -0.04 0.03 -0.07 -0.04 0.03 -0.07 -0.03 0.02 -0.04 8 1 -0.02 -0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.01 0.00 9 35 -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 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 12 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 13 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 14 1 -0.02 -0.01 -0.00 0.02 0.01 0.00 -0.03 -0.01 -0.00 15 1 -0.04 0.03 0.07 0.04 -0.03 -0.07 -0.03 0.02 0.04 16 1 0.41 0.14 -0.02 -0.43 -0.14 0.02 0.01 -0.00 0.00 17 1 -0.25 0.16 -0.40 0.27 -0.17 0.43 -0.14 0.10 -0.24 18 1 -0.12 -0.02 0.00 -0.00 0.00 0.00 0.22 0.04 0.00 19 1 -0.02 -0.31 0.00 -0.00 -0.00 -0.01 0.05 0.87 -0.00 20 1 0.41 0.14 0.02 0.43 0.14 0.02 0.01 -0.00 -0.00 21 1 -0.25 0.16 0.40 -0.27 0.17 0.43 -0.14 0.10 0.24 52 53 54 A" A' A" Frequencies -- 3088.5311 3090.8989 3092.7217 Red. masses -- 1.0965 1.0938 1.0993 Frc consts -- 6.1627 6.1566 6.1954 IR Inten -- 49.1240 5.3269 1.3449 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.00 -0.02 0.03 -0.00 -0.02 0.04 0.00 -0.02 2 6 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 3 6 -0.04 0.00 -0.02 0.03 -0.00 0.02 -0.04 -0.00 -0.02 4 6 0.02 -0.01 -0.03 -0.03 0.02 0.04 -0.03 0.01 0.03 5 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 6 6 -0.02 0.01 -0.03 -0.03 0.02 -0.04 0.03 -0.01 0.03 7 1 0.23 -0.17 0.39 0.29 -0.21 0.48 -0.23 0.17 -0.39 8 1 0.05 0.02 -0.01 0.09 0.03 -0.01 -0.14 -0.05 0.01 9 35 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 0.01 -0.00 -0.00 -0.00 0.00 -0.00 11 1 0.01 -0.01 -0.02 -0.02 0.02 0.04 -0.01 0.00 0.01 12 1 -0.01 0.01 -0.02 -0.02 0.02 -0.04 0.01 -0.00 0.01 13 1 -0.00 -0.00 0.00 -0.05 -0.02 0.00 0.00 0.00 -0.00 14 1 -0.05 -0.02 -0.01 0.09 0.03 0.01 0.14 0.05 0.01 15 1 -0.23 0.17 0.39 0.29 -0.21 -0.48 0.23 -0.17 -0.39 16 1 0.33 0.11 -0.02 -0.20 -0.07 0.02 0.39 0.14 -0.03 17 1 0.17 -0.12 0.30 -0.12 0.09 -0.21 0.12 -0.09 0.21 18 1 0.00 -0.00 -0.00 -0.10 -0.02 -0.00 0.00 -0.00 -0.00 19 1 0.00 0.00 0.00 -0.00 -0.06 -0.00 0.00 0.00 0.00 20 1 -0.33 -0.11 -0.02 -0.20 -0.07 -0.02 -0.39 -0.14 -0.03 21 1 -0.17 0.12 0.30 -0.12 0.09 0.21 -0.12 0.09 0.21 55 56 57 A' A' A" Frequencies -- 3097.0585 3115.3611 3142.9138 Red. masses -- 1.1016 1.0930 1.1039 Frc consts -- 6.2255 6.2500 6.4246 IR Inten -- 55.6391 24.0847 15.2766 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 6 -0.02 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 -0.05 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 6 -0.02 0.01 0.02 -0.01 0.00 0.01 0.00 -0.00 -0.00 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 6 6 -0.02 0.01 -0.02 -0.01 0.00 -0.01 -0.00 0.00 -0.00 7 1 0.15 -0.11 0.25 0.04 -0.03 0.07 0.01 -0.01 0.02 8 1 0.12 0.05 -0.01 0.04 0.01 -0.00 0.00 0.00 -0.00 9 35 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.01 -0.00 0.00 -0.08 0.03 0.00 -0.00 -0.00 -0.09 11 1 -0.03 0.03 0.06 0.25 -0.22 -0.48 -0.32 0.27 0.57 12 1 -0.03 0.03 -0.06 0.25 -0.22 0.48 0.32 -0.27 0.57 13 1 -0.05 -0.01 0.00 0.51 0.15 0.00 0.00 0.00 -0.02 14 1 0.12 0.05 0.01 0.04 0.01 0.00 -0.00 -0.00 -0.00 15 1 0.15 -0.11 -0.25 0.04 -0.03 -0.07 -0.01 0.01 0.02 16 1 0.47 0.16 -0.03 0.03 0.01 -0.00 0.00 0.00 -0.00 17 1 0.14 -0.10 0.24 0.00 -0.00 0.01 0.00 -0.00 0.00 18 1 0.20 0.04 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.19 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 20 1 0.47 0.16 0.03 0.03 0.01 0.00 -0.00 -0.00 -0.00 21 1 0.14 -0.10 -0.24 0.00 -0.00 -0.01 -0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 35 and mass 78.91834 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Molecular mass: 176.02006 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 919.904309 1699.983200 1871.479116 X 0.837659 0.546193 0.000000 Y -0.546193 0.837659 0.000000 Z -0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09416 0.05095 0.04628 Rotational constants (GHZ): 1.96188 1.06162 0.96434 Zero-point vibrational energy 497182.4 (Joules/Mol) 118.82945 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 179.61 263.56 354.74 381.08 402.93 (Kelvin) 411.89 526.59 527.59 634.81 672.40 711.13 810.93 1108.67 1133.86 1229.08 1255.35 1282.03 1357.82 1408.00 1447.15 1492.90 1522.79 1573.73 1623.35 1659.01 1689.55 1691.47 1831.95 1855.52 1895.62 1896.94 1972.18 1999.26 2018.30 2019.52 2032.60 2073.53 2152.70 2168.34 2181.34 2184.16 2185.00 2191.39 2207.20 4321.58 4330.55 4342.88 4377.17 4389.20 4390.69 4424.18 4443.71 4447.11 4449.74 4455.98 4482.31 4521.95 Zero-point correction= 0.189367 (Hartree/Particle) Thermal correction to Energy= 0.197692 Thermal correction to Enthalpy= 0.198636 Thermal correction to Gibbs Free Energy= 0.156120 Sum of electronic and zero-point Energies= -2846.118938 Sum of electronic and thermal Energies= -2846.110614 Sum of electronic and thermal Enthalpies= -2846.109670 Sum of electronic and thermal Free Energies= -2846.152185 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 124.053 32.628 89.482 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.403 Rotational 0.889 2.981 29.461 Vibrational 122.276 26.667 18.618 Vibration 1 0.610 1.928 3.024 Vibration 2 0.631 1.863 2.296 Vibration 3 0.661 1.768 1.755 Vibration 4 0.671 1.737 1.630 Vibration 5 0.680 1.710 1.533 Vibration 6 0.684 1.699 1.496 Vibration 7 0.739 1.542 1.097 Vibration 8 0.740 1.541 1.094 Vibration 9 0.801 1.380 0.823 Vibration 10 0.825 1.323 0.745 Vibration 11 0.850 1.263 0.673 Vibration 12 0.919 1.110 0.517 Q Log10(Q) Ln(Q) Total Bot 0.154840D-71 -71.810117 -165.348905 Total V=0 0.196101D+16 15.292479 35.212234 Vib (Bot) 0.275457D-85 -85.559946 -197.009056 Vib (Bot) 1 0.163512D+01 0.213549 0.491715 Vib (Bot) 2 0.109521D+01 0.039499 0.090949 Vib (Bot) 3 0.792876D+00 -0.100795 -0.232088 Vib (Bot) 4 0.731567D+00 -0.135746 -0.312566 Vib (Bot) 5 0.686505D+00 -0.163356 -0.376142 Vib (Bot) 6 0.669341D+00 -0.174353 -0.401462 Vib (Bot) 7 0.498779D+00 -0.302092 -0.695592 Vib (Bot) 8 0.497604D+00 -0.303116 -0.697950 Vib (Bot) 9 0.391427D+00 -0.407349 -0.937956 Vib (Bot) 10 0.361733D+00 -0.441612 -1.016850 Vib (Bot) 11 0.334212D+00 -0.475978 -1.095981 Vib (Bot) 12 0.274780D+00 -0.561014 -1.291783 Vib (V=0) 0.348859D+02 1.542650 3.552083 Vib (V=0) 1 0.220986D+01 0.344364 0.792928 Vib (V=0) 2 0.170395D+01 0.231457 0.532948 Vib (V=0) 3 0.143736D+01 0.157567 0.362811 Vib (V=0) 4 0.138611D+01 0.141798 0.326501 Vib (V=0) 5 0.134929D+01 0.130104 0.299577 Vib (V=0) 6 0.133547D+01 0.125636 0.289287 Vib (V=0) 7 0.120624D+01 0.081435 0.187512 Vib (V=0) 8 0.120541D+01 0.081137 0.186824 Vib (V=0) 9 0.113499D+01 0.054993 0.126626 Vib (V=0) 10 0.111713D+01 0.048104 0.110764 Vib (V=0) 11 0.110141D+01 0.041950 0.096594 Vib (V=0) 12 0.107053D+01 0.029599 0.068154 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.917904D+08 7.962797 18.335018 Rotational 0.612395D+06 5.787032 13.325133 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007237 -0.000016282 0.000002918 2 6 -0.000007210 -0.000003365 0.000004933 3 6 -0.000000098 -0.000016282 -0.000007803 4 6 -0.000017359 0.000059772 -0.000020016 5 6 0.000021578 -0.000032738 -0.000014764 6 6 0.000012368 0.000059772 0.000023431 7 1 0.000008449 0.000000244 -0.000005661 8 1 -0.000004240 -0.000004772 -0.000001580 9 35 0.000027782 -0.000029040 -0.000019009 10 6 -0.000036265 0.000011337 0.000024814 11 1 0.000000436 -0.000015308 0.000011612 12 1 -0.000010665 -0.000015308 -0.000004613 13 1 -0.000007326 -0.000008410 0.000005013 14 1 -0.000000063 -0.000004772 0.000004525 15 1 0.000008338 0.000000244 -0.000005825 16 1 -0.000006836 0.000001079 0.000001622 17 1 0.000004784 0.000007645 -0.000001572 18 1 0.000003648 0.000000559 -0.000002496 19 1 -0.000003768 -0.000003099 0.000002578 20 1 -0.000003988 0.000001079 0.000005784 21 1 0.000003199 0.000007645 -0.000003890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059772 RMS 0.000016223 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061044 RMS 0.000010348 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00328 0.00460 0.00509 0.00653 0.01565 Eigenvalues --- 0.01753 0.03210 0.03790 0.03850 0.03978 Eigenvalues --- 0.04047 0.04065 0.04388 0.04626 0.04813 Eigenvalues --- 0.04955 0.05541 0.05760 0.06590 0.06675 Eigenvalues --- 0.07148 0.07354 0.07523 0.07915 0.08102 Eigenvalues --- 0.08203 0.08285 0.10316 0.11226 0.12816 Eigenvalues --- 0.13052 0.13490 0.15829 0.15834 0.18752 Eigenvalues --- 0.19420 0.22732 0.24875 0.24923 0.25167 Eigenvalues --- 0.27760 0.27993 0.29040 0.31032 0.32226 Eigenvalues --- 0.32311 0.32561 0.33109 0.33322 0.33376 Eigenvalues --- 0.33591 0.33826 0.33914 0.34033 0.34245 Eigenvalues --- 0.34310 0.34930 Angle between quadratic step and forces= 46.20 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015277 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 6.20D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90309 0.00000 0.00000 0.00002 0.00002 2.90311 R2 2.90085 0.00001 0.00000 0.00005 0.00005 2.90090 R3 2.07251 -0.00000 0.00000 -0.00001 -0.00001 2.07249 R4 2.07304 -0.00000 0.00000 -0.00000 -0.00000 2.07303 R5 2.90309 0.00000 0.00000 0.00002 0.00002 2.90311 R6 2.08003 -0.00000 0.00000 -0.00001 -0.00001 2.08002 R7 2.07311 0.00001 0.00000 0.00001 0.00001 2.07312 R8 2.90085 0.00001 0.00000 0.00005 0.00005 2.90090 R9 2.07251 -0.00000 0.00000 -0.00001 -0.00001 2.07249 R10 2.07304 -0.00000 0.00000 -0.00000 -0.00000 2.07303 R11 2.89909 -0.00003 0.00000 -0.00010 -0.00010 2.89899 R12 2.08283 -0.00000 0.00000 -0.00002 -0.00002 2.08280 R13 2.07038 0.00001 0.00000 0.00002 0.00002 2.07041 R14 2.89909 -0.00003 0.00000 -0.00010 -0.00010 2.89899 R15 3.85645 0.00004 0.00000 0.00012 0.00012 3.85658 R16 2.88180 -0.00006 0.00000 -0.00014 -0.00014 2.88166 R17 2.07038 0.00001 0.00000 0.00002 0.00002 2.07041 R18 2.08283 -0.00000 0.00000 -0.00002 -0.00002 2.08280 R19 2.06729 0.00000 0.00000 0.00001 0.00001 2.06730 R20 2.06729 0.00000 0.00000 0.00001 0.00001 2.06730 R21 2.07618 -0.00000 0.00000 -0.00002 -0.00002 2.07616 A1 1.94673 -0.00000 0.00000 -0.00003 -0.00003 1.94671 A2 1.91414 -0.00000 0.00000 -0.00001 -0.00001 1.91413 A3 1.92704 0.00000 0.00000 0.00003 0.00003 1.92708 A4 1.89993 0.00001 0.00000 0.00006 0.00006 1.89999 A5 1.90793 -0.00001 0.00000 -0.00008 -0.00008 1.90785 A6 1.86611 0.00000 0.00000 0.00003 0.00003 1.86614 A7 1.94490 -0.00001 0.00000 -0.00006 -0.00006 1.94484 A8 1.90734 0.00000 0.00000 -0.00002 -0.00002 1.90732 A9 1.92184 0.00000 0.00000 0.00004 0.00004 1.92188 A10 1.90734 0.00000 0.00000 -0.00002 -0.00002 1.90732 A11 1.92184 0.00000 0.00000 0.00004 0.00004 1.92188 A12 1.85846 -0.00000 0.00000 0.00002 0.00002 1.85848 A13 1.94673 -0.00000 0.00000 -0.00003 -0.00003 1.94671 A14 1.91414 -0.00000 0.00000 -0.00001 -0.00001 1.91413 A15 1.92704 0.00000 0.00000 0.00003 0.00003 1.92708 A16 1.89993 0.00001 0.00000 0.00006 0.00006 1.89999 A17 1.90793 -0.00001 0.00000 -0.00008 -0.00008 1.90785 A18 1.86611 0.00000 0.00000 0.00003 0.00003 1.86614 A19 1.98649 -0.00000 0.00000 -0.00003 -0.00003 1.98647 A20 1.90380 -0.00000 0.00000 -0.00003 -0.00003 1.90377 A21 1.93596 0.00001 0.00000 0.00001 0.00001 1.93597 A22 1.85460 0.00001 0.00000 0.00007 0.00007 1.85467 A23 1.91475 -0.00001 0.00000 -0.00005 -0.00005 1.91470 A24 1.86237 -0.00000 0.00000 0.00003 0.00003 1.86239 A25 1.94696 0.00001 0.00000 -0.00007 -0.00007 1.94689 A26 1.87239 0.00001 0.00000 0.00018 0.00018 1.87257 A27 1.96121 -0.00001 0.00000 -0.00017 -0.00017 1.96104 A28 1.87239 0.00001 0.00000 0.00018 0.00018 1.87257 A29 1.96121 -0.00001 0.00000 -0.00017 -0.00017 1.96104 A30 1.84194 0.00001 0.00000 0.00012 0.00012 1.84205 A31 1.98649 -0.00000 0.00000 -0.00003 -0.00003 1.98647 A32 1.93596 0.00001 0.00000 0.00001 0.00001 1.93597 A33 1.90380 -0.00000 0.00000 -0.00003 -0.00003 1.90377 A34 1.91475 -0.00001 0.00000 -0.00005 -0.00005 1.91470 A35 1.85460 0.00001 0.00000 0.00007 0.00007 1.85467 A36 1.86237 -0.00000 0.00000 0.00003 0.00003 1.86239 A37 1.94187 -0.00002 0.00000 -0.00010 -0.00010 1.94177 A38 1.94187 -0.00002 0.00000 -0.00010 -0.00010 1.94177 A39 1.90842 -0.00001 0.00000 -0.00009 -0.00009 1.90833 A40 1.89122 0.00002 0.00000 0.00011 0.00011 1.89133 A41 1.88949 0.00002 0.00000 0.00009 0.00009 1.88958 A42 1.88949 0.00002 0.00000 0.00009 0.00009 1.88958 D1 -0.95198 -0.00000 0.00000 -0.00002 -0.00002 -0.95200 D2 1.15772 -0.00001 0.00000 -0.00009 -0.00009 1.15762 D3 -3.08990 -0.00000 0.00000 -0.00006 -0.00006 -3.08995 D4 1.15416 0.00000 0.00000 0.00003 0.00003 1.15420 D5 -3.01932 -0.00000 0.00000 -0.00004 -0.00004 -3.01936 D6 -0.98375 0.00000 0.00000 -0.00000 -0.00000 -0.98375 D7 -3.07705 0.00001 0.00000 0.00008 0.00008 -3.07697 D8 -0.96735 0.00000 0.00000 0.00000 0.00000 -0.96734 D9 1.06822 0.00000 0.00000 0.00004 0.00004 1.06827 D10 0.91943 0.00001 0.00000 0.00014 0.00014 0.91957 D11 3.08870 -0.00000 0.00000 0.00007 0.00007 3.08877 D12 -1.14809 0.00000 0.00000 0.00009 0.00009 -1.14800 D13 -1.19501 0.00001 0.00000 0.00013 0.00013 -1.19488 D14 0.97425 -0.00000 0.00000 0.00006 0.00006 0.97431 D15 3.02065 0.00000 0.00000 0.00008 0.00008 3.02073 D16 3.05551 0.00001 0.00000 0.00011 0.00011 3.05562 D17 -1.05840 -0.00000 0.00000 0.00004 0.00004 -1.05837 D18 0.98799 -0.00000 0.00000 0.00006 0.00006 0.98805 D19 0.95198 0.00000 0.00000 0.00002 0.00002 0.95200 D20 -1.15416 -0.00000 0.00000 -0.00003 -0.00003 -1.15420 D21 3.07705 -0.00001 0.00000 -0.00008 -0.00008 3.07697 D22 -1.15772 0.00001 0.00000 0.00009 0.00009 -1.15762 D23 3.01932 0.00000 0.00000 0.00004 0.00004 3.01936 D24 0.96735 -0.00000 0.00000 -0.00000 -0.00000 0.96734 D25 3.08990 0.00000 0.00000 0.00006 0.00006 3.08995 D26 0.98375 -0.00000 0.00000 0.00000 0.00000 0.98375 D27 -1.06822 -0.00000 0.00000 -0.00004 -0.00004 -1.06827 D28 -0.91943 -0.00001 0.00000 -0.00014 -0.00014 -0.91957 D29 1.14809 -0.00000 0.00000 -0.00009 -0.00009 1.14800 D30 -3.08870 0.00000 0.00000 -0.00007 -0.00007 -3.08877 D31 1.19501 -0.00001 0.00000 -0.00013 -0.00013 1.19488 D32 -3.02065 -0.00000 0.00000 -0.00008 -0.00008 -3.02073 D33 -0.97425 0.00000 0.00000 -0.00006 -0.00006 -0.97431 D34 -3.05551 -0.00001 0.00000 -0.00011 -0.00011 -3.05562 D35 -0.98799 0.00000 0.00000 -0.00006 -0.00006 -0.98805 D36 1.05840 0.00000 0.00000 -0.00004 -0.00004 1.05837 D37 0.86601 0.00001 0.00000 0.00022 0.00022 0.86623 D38 -1.17979 -0.00001 0.00000 -0.00006 -0.00006 -1.17985 D39 3.08662 -0.00001 0.00000 -0.00022 -0.00022 3.08640 D40 -1.22948 0.00001 0.00000 0.00022 0.00022 -1.22926 D41 3.00790 -0.00000 0.00000 -0.00006 -0.00006 3.00784 D42 0.99112 -0.00001 0.00000 -0.00021 -0.00021 0.99091 D43 3.04666 0.00001 0.00000 0.00018 0.00018 3.04683 D44 1.00085 -0.00001 0.00000 -0.00010 -0.00010 1.00075 D45 -1.01593 -0.00001 0.00000 -0.00026 -0.00026 -1.01618 D46 -0.86601 -0.00001 0.00000 -0.00022 -0.00022 -0.86623 D47 -3.04666 -0.00001 0.00000 -0.00018 -0.00018 -3.04683 D48 1.22948 -0.00001 0.00000 -0.00022 -0.00022 1.22926 D49 1.17979 0.00001 0.00000 0.00006 0.00006 1.17985 D50 -1.00085 0.00001 0.00000 0.00010 0.00010 -1.00075 D51 -3.00790 0.00000 0.00000 0.00006 0.00006 -3.00784 D52 -3.08662 0.00001 0.00000 0.00022 0.00022 -3.08640 D53 1.01593 0.00001 0.00000 0.00026 0.00026 1.01618 D54 -0.99112 0.00001 0.00000 0.00021 0.00021 -0.99091 D55 0.97975 0.00001 0.00000 0.00019 0.00019 0.97994 D56 3.09045 0.00001 0.00000 0.00019 0.00019 3.09065 D57 -1.10649 0.00001 0.00000 0.00019 0.00019 -1.10630 D58 -3.09045 -0.00001 0.00000 -0.00019 -0.00019 -3.09065 D59 -0.97975 -0.00001 0.00000 -0.00019 -0.00019 -0.97994 D60 1.10649 -0.00001 0.00000 -0.00019 -0.00019 1.10630 D61 -1.05535 0.00000 0.00000 -0.00000 -0.00000 -1.05535 D62 1.05535 -0.00000 0.00000 0.00000 0.00000 1.05535 D63 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000710 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-4.637236D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5363 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5351 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0967 -DE/DX = 0.0 ! ! R4 R(1,21) 1.097 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5363 -DE/DX = 0.0 ! ! R6 R(2,18) 1.1007 -DE/DX = 0.0 ! ! R7 R(2,19) 1.097 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5351 -DE/DX = 0.0 ! ! R9 R(3,16) 1.0967 -DE/DX = 0.0 ! ! R10 R(3,17) 1.097 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5341 -DE/DX = 0.0 ! ! R12 R(4,14) 1.1022 -DE/DX = 0.0 ! ! R13 R(4,15) 1.0956 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5341 -DE/DX = 0.0 ! ! R15 R(5,9) 2.0407 -DE/DX = 0.0 ! ! R16 R(5,10) 1.525 -DE/DX = -0.0001 ! ! R17 R(6,7) 1.0956 -DE/DX = 0.0 ! ! R18 R(6,8) 1.1022 -DE/DX = 0.0 ! ! R19 R(10,11) 1.094 -DE/DX = 0.0 ! ! R20 R(10,12) 1.094 -DE/DX = 0.0 ! ! R21 R(10,13) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.5396 -DE/DX = 0.0 ! ! A2 A(2,1,20) 109.6723 -DE/DX = 0.0 ! ! A3 A(2,1,21) 110.4115 -DE/DX = 0.0 ! ! A4 A(6,1,20) 108.8581 -DE/DX = 0.0 ! ! A5 A(6,1,21) 109.3162 -DE/DX = 0.0 ! ! A6 A(20,1,21) 106.9202 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.4345 -DE/DX = 0.0 ! ! A8 A(1,2,18) 109.2825 -DE/DX = 0.0 ! ! A9 A(1,2,19) 110.1136 -DE/DX = 0.0 ! ! A10 A(3,2,18) 109.2825 -DE/DX = 0.0 ! ! A11 A(3,2,19) 110.1136 -DE/DX = 0.0 ! ! A12 A(18,2,19) 106.4821 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.5396 -DE/DX = 0.0 ! ! A14 A(2,3,16) 109.6723 -DE/DX = 0.0 ! ! A15 A(2,3,17) 110.4115 -DE/DX = 0.0 ! ! A16 A(4,3,16) 108.8581 -DE/DX = 0.0 ! ! A17 A(4,3,17) 109.3162 -DE/DX = 0.0 ! ! A18 A(16,3,17) 106.9202 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.8178 -DE/DX = 0.0 ! ! A20 A(3,4,14) 109.0796 -DE/DX = 0.0 ! ! A21 A(3,4,15) 110.9222 -DE/DX = 0.0 ! ! A22 A(5,4,14) 106.2609 -DE/DX = 0.0 ! ! A23 A(5,4,15) 109.7071 -DE/DX = 0.0 ! ! A24 A(14,4,15) 106.7058 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.5527 -DE/DX = 0.0 ! ! A26 A(4,5,9) 107.2803 -DE/DX = 0.0 ! ! A27 A(4,5,10) 112.3693 -DE/DX = 0.0 ! ! A28 A(6,5,9) 107.2803 -DE/DX = 0.0 ! ! A29 A(6,5,10) 112.3693 -DE/DX = 0.0 ! ! A30 A(9,5,10) 105.5353 -DE/DX = 0.0 ! ! A31 A(1,6,5) 113.8178 -DE/DX = 0.0 ! ! A32 A(1,6,7) 110.9222 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.0796 -DE/DX = 0.0 ! ! A34 A(5,6,7) 109.7071 -DE/DX = 0.0 ! ! A35 A(5,6,8) 106.2609 -DE/DX = 0.0 ! ! A36 A(7,6,8) 106.7058 -DE/DX = 0.0 ! ! A37 A(5,10,11) 111.2608 -DE/DX = 0.0 ! ! A38 A(5,10,12) 111.2608 -DE/DX = 0.0 ! ! A39 A(5,10,13) 109.3444 -DE/DX = 0.0 ! ! A40 A(11,10,12) 108.359 -DE/DX = 0.0 ! ! A41 A(11,10,13) 108.2599 -DE/DX = 0.0 ! ! A42 A(12,10,13) 108.2599 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -54.5447 -DE/DX = 0.0 ! ! D2 D(6,1,2,18) 66.3323 -DE/DX = 0.0 ! ! D3 D(6,1,2,19) -177.038 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) 66.1287 -DE/DX = 0.0 ! ! D5 D(20,1,2,18) -172.9943 -DE/DX = 0.0 ! ! D6 D(20,1,2,19) -56.3646 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -176.302 -DE/DX = 0.0 ! ! D8 D(21,1,2,18) -55.4249 -DE/DX = 0.0 ! ! D9 D(21,1,2,19) 61.2047 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 52.6794 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 176.9693 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -65.7809 -DE/DX = 0.0 ! ! D13 D(20,1,6,5) -68.4693 -DE/DX = 0.0 ! ! D14 D(20,1,6,7) 55.8207 -DE/DX = 0.0 ! ! D15 D(20,1,6,8) 173.0704 -DE/DX = 0.0 ! ! D16 D(21,1,6,5) 175.0681 -DE/DX = 0.0 ! ! D17 D(21,1,6,7) -60.642 -DE/DX = 0.0 ! ! D18 D(21,1,6,8) 56.6078 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 54.5447 -DE/DX = 0.0 ! ! D20 D(1,2,3,16) -66.1287 -DE/DX = 0.0 ! ! D21 D(1,2,3,17) 176.302 -DE/DX = 0.0 ! ! D22 D(18,2,3,4) -66.3323 -DE/DX = 0.0 ! ! D23 D(18,2,3,16) 172.9943 -DE/DX = 0.0 ! ! D24 D(18,2,3,17) 55.4249 -DE/DX = 0.0 ! ! D25 D(19,2,3,4) 177.038 -DE/DX = 0.0 ! ! D26 D(19,2,3,16) 56.3646 -DE/DX = 0.0 ! ! D27 D(19,2,3,17) -61.2047 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -52.6794 -DE/DX = 0.0 ! ! D29 D(2,3,4,14) 65.7809 -DE/DX = 0.0 ! ! D30 D(2,3,4,15) -176.9693 -DE/DX = 0.0 ! ! D31 D(16,3,4,5) 68.4693 -DE/DX = 0.0 ! ! D32 D(16,3,4,14) -173.0704 -DE/DX = 0.0 ! ! D33 D(16,3,4,15) -55.8207 -DE/DX = 0.0 ! ! D34 D(17,3,4,5) -175.0681 -DE/DX = 0.0 ! ! D35 D(17,3,4,14) -56.6078 -DE/DX = 0.0 ! ! D36 D(17,3,4,15) 60.642 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 49.6189 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -67.5971 -DE/DX = 0.0 ! ! D39 D(3,4,5,10) 176.8501 -DE/DX = 0.0 ! ! D40 D(14,4,5,6) -70.4442 -DE/DX = 0.0 ! ! D41 D(14,4,5,9) 172.3398 -DE/DX = 0.0 ! ! D42 D(14,4,5,10) 56.7869 -DE/DX = 0.0 ! ! D43 D(15,4,5,6) 174.5606 -DE/DX = 0.0 ! ! D44 D(15,4,5,9) 57.3446 -DE/DX = 0.0 ! ! D45 D(15,4,5,10) -58.2082 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -49.6189 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) -174.5606 -DE/DX = 0.0 ! ! D48 D(4,5,6,8) 70.4442 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 67.5971 -DE/DX = 0.0 ! ! D50 D(9,5,6,7) -57.3446 -DE/DX = 0.0 ! ! D51 D(9,5,6,8) -172.3398 -DE/DX = 0.0 ! ! D52 D(10,5,6,1) -176.8501 -DE/DX = 0.0 ! ! D53 D(10,5,6,7) 58.2082 -DE/DX = 0.0 ! ! D54 D(10,5,6,8) -56.7869 -DE/DX = 0.0 ! ! D55 D(4,5,10,11) 56.1358 -DE/DX = 0.0 ! ! D56 D(4,5,10,12) 177.0698 -DE/DX = 0.0 ! ! D57 D(4,5,10,13) -63.3972 -DE/DX = 0.0 ! ! D58 D(6,5,10,11) -177.0698 -DE/DX = 0.0 ! ! D59 D(6,5,10,12) -56.1358 -DE/DX = 0.0 ! ! D60 D(6,5,10,13) 63.3972 -DE/DX = 0.0 ! ! D61 D(9,5,10,11) -60.467 -DE/DX = 0.0 ! ! D62 D(9,5,10,12) 60.467 -DE/DX = 0.0 ! ! D63 D(9,5,10,13) -180.0 -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 0.906701D+00 0.230460D+01 0.768733D+01 x -0.514889D+00 -0.130872D+01 -0.436541D+01 y 0.657937D+00 0.167231D+01 0.557823D+01 z 0.352299D+00 0.895454D+00 0.298691D+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 0.878058D+02 0.130115D+02 0.144772D+02 aniso 0.140740D+02 0.208556D+01 0.232049D+01 xx 0.900085D+02 0.133379D+02 0.148404D+02 yx -0.279159D+01 -0.413671D+00 -0.460271D+00 yy 0.887222D+02 0.131473D+02 0.146283D+02 zx -0.684652D+01 -0.101455D+01 -0.112884D+01 zy 0.191007D+01 0.283043D+00 0.314928D+00 zz 0.846868D+02 0.125493D+02 0.139630D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00063982 0.00632491 0.01010425 6 1.64505000 -2.11282042 1.11865265 6 4.32769211 -2.06278813 0.01010425 6 5.56909893 0.53785530 0.34250408 6 3.96358381 2.73726930 -0.65228574 6 1.24370242 2.60556510 0.34250408 1 0.10375234 4.08968147 -0.54315860 1 1.34283382 3.05826343 2.37312016 35 3.79791503 2.39071045 -4.48955984 6 5.18827928 5.29918274 -0.16084167 1 7.08904844 5.38874774 -0.96875523 1 4.06435028 6.83467253 -0.96875523 1 5.33646334 5.60916570 1.88670779 1 5.85915284 0.89928515 2.37312016 1 7.43994830 0.58269102 -0.54315860 1 4.25617127 -2.51758688 -2.01061918 1 5.50979165 -3.50723220 0.91215766 1 1.75109048 -1.89099668 3.18409743 1 0.76369899 -3.95649914 0.76958273 1 -0.30966704 -0.33493644 -2.01061918 1 -1.86708352 0.01920453 0.91215766 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.906701D+00 0.230460D+01 0.768733D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.906701D+00 0.230460D+01 0.768733D+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 0.878058D+02 0.130115D+02 0.144772D+02 aniso 0.140740D+02 0.208556D+01 0.232049D+01 xx 0.815808D+02 0.120890D+02 0.134509D+02 yx 0.330212D+01 0.489324D+00 0.544446D+00 yy 0.869099D+02 0.128787D+02 0.143295D+02 zx -0.136326D+01 -0.202014D+00 -0.224771D+00 zy -0.285177D+01 -0.422589D+00 -0.470193D+00 zz 0.949268D+02 0.140667D+02 0.156513D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-10\Freq\RB3LYP\6-31G(d)\C7H13Br1\BESSELMAN\26-Jul-2 020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C7H13Cl 1-bromo-1-methylcyclohexane\\0,1\C,-0.0023030516,0.0058 572529,-0.0005434295\C,0.0003956834,-0.0061870953,1.5356578728\C,1.431 2826489,0.0058572464,2.0946607501\C,2.2441594657,1.1827785206,1.537429 1171\C,2.2362033725,1.2711831274,0.0058681012\C,0.8115460042,1.1827785 271,-0.5563541227\H,0.8476167593,1.1512182368,-1.6509047959\H,0.312704 0081,2.1268005042,-0.2828784518\Br,3.2675891127,-0.3421615558,-0.69982 91639\C,2.988415067,2.493828578,-0.5088120104\H,4.0175081035,2.5115158 116,-0.1381314664\H,3.0156986037,2.5115158161,-1.602289103\H,2.4820016 833,3.4051729084,-0.1623126103\H,1.8085528659,2.1268004973,1.903324143 4\H,3.2774363279,1.1512182257,1.9003081621\H,1.938039656,-0.9307200845 ,1.8323227601\H,1.4136410645,0.0633632553,3.1900138144\H,-0.5423619551 ,0.8764496451,1.9070248273\H,-0.5423143153,-0.8842974536,1.9069922256\ H,0.4257895288,-0.9307200776,-0.3778505042\H,-1.0296518582,0.063363266 4,-0.3808906262\\Version=ES64L-G16RevC.01\State=1-A'\HF=-2846.3083053\ RMSD=1.752e-09\RMSF=1.622e-05\ZeroPoint=0.1893668\Thermal=0.1976916\ET ot=-2846.1106137\HTot=-2846.1096695\GTot=-2846.1521854\Dipole=-0.51488 91,0.6579375,0.3522987\DipoleDeriv=0.0963236,-0.0394219,-0.0037475,0.0 152791,0.0864826,0.001189,-0.0150664,-0.0073516,0.1033162,0.1219977,-0 .0119354,-0.0290408,-0.0586403,0.1523336,0.040123,-0.0290408,0.0081665 ,0.0994245,0.108751,-0.0074282,-0.0102366,0.0044266,0.0864826,-0.01467 21,0.0010823,0.0394076,0.0908887,0.0250773,-0.0018482,0.0317456,0.0527 859,-0.0097929,-0.0172567,-0.0154338,0.0198407,0.0443357,0.4150419,-0. 3040626,-0.1771626,-0.3804985,0.6722164,0.2603456,-0.1771626,0.2080465 ,0.2773351,0.036301,-0.0191627,-0.0110718,0.0352062,-0.0097929,-0.0429 495,0.0361076,-0.0054646,0.0331121,0.0235994,-0.0230318,0.0355407,-0.0 320028,0.0424033,0.0196805,-0.0025282,0.0346198,-0.1467651,-0.0662924, 0.0934161,0.0265505,0.054938,-0.1222134,-0.0272466,0.0195754,-0.056859 4,0.0484343,-0.3530684,0.1974133,0.0972236,0.1886559,-0.5154136,-0.129 0826,0.0972236,-0.1350746,-0.2774974,-0.0165766,0.0158026,0.0448209,-0 .01498,-0.0182849,0.0102497,0.0448209,-0.0108125,0.0182623,-0.0924187, -0.041702,-0.0426624,0.0039519,0.0485502,0.017094,-0.0697183,0.0011439 ,0.0387264,0.0594618,-0.0161727,-0.0106906,-0.0145015,0.0485502,-0.009 8758,0.0163653,0.0384553,-0.1131541,0.0165412,0.0755346,0.0365621,0.06 65447,-0.1300527,-0.0455314,0.0365621,-0.0516825,0.0449606,0.0178052,0 .0868375,0.0522595,0.0452973,-0.1222134,-0.0413366,0.0592346,-0.066474 1,-0.0356632,-0.1355556,-0.0406117,-0.0643831,-0.0299368,0.0424033,0.0 227,-0.0263142,0.0089265,0.01239,-0.0339985,0.0484955,0.0008037,0.0480 461,-0.077776,-0.0259162,0.0073043,-0.0605759,0.0677979,0.0009615,-0.0 239023,0.0045154,-0.0244708,0.0456,-0.0045288,-0.0047328,0.024415,-0.2 151777,-0.0335956,0.0615138,0.0138526,0.1216726,-0.1027981,-0.0832511, 0.0138526,-0.0420892,-0.0228282,-0.0553162,-0.0923476,0.0421921,-0.118 6909,-0.0845084,0.081211,0.0421921,0.0631863,-0.0225207,0.0517021,0.07 40291,0.0406114,0.0415606,-0.077776,-0.0353947,0.0341109,-0.0232582,-0 .0179027,-0.1867416,-0.0314153,-0.0776827,-0.0046433,0.0456,0.0244493, -0.0684346,0.0134346,-0.0274746\Polar=90.0085447,-2.7915878,88.7221787 ,-6.8465213,1.910067,84.6868081\Quadrupole=-0.6943407,0.8542278,-0.159 8871,0.6161436,0.6875853,-0.4215792\PG=CS [SG(C3H3Br1),X(C4H10)]\NImag =0\\0.58335452,-0.04602510,0.53600656,0.03011926,0.03628955,0.47864772 ,-0.08301564,0.00030517,0.00138181,0.50895634,0.00082291,-0.08333699,- 0.00282049,0.01095413,0.60295437,0.00157813,-0.00168230,-0.18359328,-0 .04486327,-0.00749506,0.47408455,0.00004796,0.00061360,-0.00855964,-0. 17139445,0.00292703,-0.03296621,0.47204853,-0.00019725,0.00097997,-0.0 0073497,0.00167859,-0.08333699,0.00032497,-0.05049736,0.53600656,-0.03 573379,0.00045009,-0.01716647,-0.03276989,0.00025470,-0.09521446,-0.01 313929,0.02975328,0.58995370,0.00226693,0.00008925,0.00105055,-0.02352 505,-0.02851121,0.01071759,-0.10916664,-0.04011077,0.01720951,0.590472 45,0.00064324,-0.00068862,-0.00042600,-0.00677661,-0.00043640,-0.00214 254,-0.04140473,-0.14447829,0.02739106,-0.03215557,0.52697605,0.000851 80,-0.00059275,0.00034118,-0.00393638,-0.01022202,0.00723572,0.0159627 2,0.02745264,-0.09451897,0.03539512,0.01588172,0.46180330,-0.02281688, -0.00642981,-0.00200381,0.00085009,0.00108156,0.00001162,0.00078518,0. 00016039,0.02016490,-0.07984823,-0.00788780,-0.00616738,0.42358842,-0. 02558809,0.00165708,-0.01100153,0.00152443,0.00130838,-0.00104305,0.00 098506,0.00165708,0.02783548,-0.00742364,-0.07111944,0.01271139,0.0792 9604,0.36241813,0.01099207,-0.00267099,0.00784341,0.00001162,-0.000740 03,0.00085912,0.00716902,0.00696067,-0.01575865,-0.00713356,0.00773812 ,-0.17327110,0.02431364,-0.05425613,0.44248719,-0.10764156,-0.04011818 ,0.01655544,0.00090951,-0.00080041,0.00556000,-0.00004843,0.00058482,- 0.00004805,0.00055851,-0.00074636,-0.00841723,-0.15652074,-0.01453726, -0.03596579,0.45478582,-0.04052952,-0.14447829,0.02867019,-0.00045780, -0.00043640,0.00709249,0.00063008,-0.00068862,-0.00044524,0.00084706,0 .00371834,0.00112995,-0.01006991,-0.07111944,0.00454895,-0.02645138,0. 52697605,0.01780223,0.02744181,-0.09604405,0.02021396,0.03027768,-0.01 719885,0.00015069,0.00013153,0.00265655,-0.03425673,-0.00119885,-0.016 02653,-0.03693197,0.00231475,-0.09659859,-0.01733885,0.02421847,0.5974 8993,-0.00038438,0.00199500,0.01831791,-0.00190441,-0.00369162,0.00031 732,-0.00032470,-0.00032367,0.00016380,-0.00650757,-0.00025933,-0.0005 8165,-0.00086878,-0.00162324,-0.03398118,-0.04876804,0.00035217,0.0124 4163,0.05575904,-0.00049380,0.00096515,0.02767720,-0.00318923,-0.00445 498,0.00014022,-0.00032968,0.00000848,-0.00027026,-0.00049131,0.000394 97,-0.00021249,0.00282961,-0.00165393,0.00028318,-0.00095307,-0.049540 50,-0.01168538,0.00203142,0.05215085,0.00056115,-0.00053958,-0.0101648 8,0.00167102,0.00243728,0.00113150,0.00014397,-0.00037499,0.00045304,- 0.00290500,0.00013889,0.00113062,0.00064080,-0.00145448,-0.01371832,0. 00882836,-0.01060506,-0.31075949,-0.01025405,0.01108550,0.33658318,0.0 0804953,-0.01745591,-0.00451629,0.00042849,0.00034610,-0.00079996,-0.0 0014790,0.00004973,-0.00006083,0.00089558,0.00010813,0.00075101,-0.016 62760,0.02524945,0.00774857,-0.09893258,0.09632137,0.02756415,-0.00048 420,0.00023295,0.00047778,0.11153197,0.01086456,-0.02467612,-0.0067106 7,0.00090037,0.00070993,-0.00137875,-0.00020245,0.00003233,0.00029443, 0.00005231,-0.00023768,-0.00063467,0.00208296,-0.00195354,-0.00019109, 0.09535143,-0.22428071,-0.05365524,0.00033118,-0.00101664,-0.00094258, -0.10311775,0.24991127,-0.00525305,0.01043711,0.00251626,-0.00081332,0 .00078166,0.00094474,-0.00009320,0.00000492,-0.00011717,0.00013911,-0. 00001309,-0.00006483,-0.00549744,0.00909211,0.00162871,0.02722167,-0.0 5236455,-0.06723607,0.01540754,-0.02832125,-0.00707085,-0.03116210,0.0 5868164,0.06775226,-0.00169192,0.00020162,-0.00013039,-0.00023655,0.00 025592,-0.00021231,0.00001544,0.00012462,0.00094264,-0.00515813,0.0084 6180,0.00470971,-0.02982015,0.00705132,0.00314929,-0.01707508,0.024839 99,0.00908513,0.00080002,-0.00024511,0.00059632,-0.00514791,-0.0005142 3,-0.00125516,0.05666832,-0.00180502,-0.00087792,0.00011913,0.00006074 ,0.00046739,-0.00004156,-0.00076490,-0.00087792,0.00163927,0.00808472, -0.01385598,-0.00781938,0.00687104,-0.03650324,-0.00470132,0.01021698, -0.01385598,-0.00470305,-0.00040625,0.00039222,0.00007910,0.00239716,0 .00136413,0.00089200,-0.03922684,0.09250263,0.00027908,-0.00005534,0.0 0033111,-0.00021231,-0.00017511,-0.00040157,0.00053316,-0.00016788,-0. 00137624,0.01371660,-0.02336138,-0.01171378,0.00314929,-0.00482467,-0. 02737224,0.00007824,0.00057555,0.00020317,-0.00011682,0.00058557,0.001 26526,-0.00072295,0.00057037,0.00102329,-0.01996655,0.02683988,0.04114 850,-0.00442280,0.00161268,-0.00308162,-0.00012619,-0.00020151,-0.0006 0564,0.00025701,0.00041038,-0.00128162,0.00070987,-0.00113937,0.003208 30,-0.10541210,-0.05158451,0.01573364,-0.02026083,-0.02830562,0.010528 54,0.00118542,0.00019100,0.00074663,0.00082477,-0.00105500,0.00026460, 0.00003692,0.01728165,-0.00006753,0.56958558,0.00102041,0.00016916,0.0 0023798,-0.00025334,0.00014034,0.00017334,0.00014782,0.00016916,-0.001 03731,-0.00254469,-0.00061198,0.00636599,-0.05343582,-0.14141549,0.036 56199,-0.00685543,-0.00061198,0.00006579,0.00103423,-0.00011452,0.0003 0152,0.00086713,-0.00023687,-0.00001439,0.00012875,-0.03205188,-0.0000 8809,-0.03554628,0.49161137,-0.00310041,0.00018648,-0.00143874,-0.0006 0564,0.00013788,-0.00059695,-0.00126283,-0.00157070,-0.00611856,0.0186 7870,0.02992538,-0.01492207,0.01573364,0.03529528,-0.09318249,-0.00494 186,-0.00977845,0.00604863,-0.00069756,-0.00099062,0.00033605,0.000392 01,-0.00002326,0.00028802,-0.00006753,-0.01182449,-0.00001557,0.018818 75,0.02432156,0.58421321,-0.00044422,0.00056549,-0.00095627,0.00004019 ,0.00011431,-0.00022621,0.00023209,-0.00019332,0.00019966,0.00038797,0 .00083286,-0.00093145,-0.01589567,0.00143981,-0.00534774,-0.00031713,- 0.00360463,0.00219801,0.00012237,0.00006902,-0.00008699,0.00052877,0.0 0003771,0.00007892,0.00135013,0.00052681,0.00011206,-0.28627247,-0.002 30796,-0.08676690,0.31010787,-0.00169046,0.00081888,-0.00069147,0.0000 1890,0.00001513,-0.00028101,0.00012981,-0.00010901,-0.00020397,0.00027 160,0.00056834,-0.00119750,-0.02777027,-0.00201721,-0.01055961,-0.0011 4222,-0.00476405,0.00289751,0.00026441,-0.00006977,0.00005939,-0.00019 022,0.00034525,0.00021788,-0.00041263,0.00095154,-0.00000987,0.0012803 0,-0.04757320,0.00025739,0.00325655,0.05161899,0.00053543,0.00029208,0 .00055998,-0.00000396,-0.00019276,0.00023430,-0.00017261,-0.00000281,0 .00002419,0.00093405,-0.00033825,0.00080758,0.01130583,-0.00099597,0.0 0346070,0.00070606,0.00149965,-0.00066968,0.00028066,0.00021219,0.0003 6320,-0.00018129,0.00017939,-0.00015810,0.00011856,-0.00009791,-0.0001 5339,-0.08781806,-0.00014983,-0.08223330,0.09460937,-0.00157682,0.0839 6992,0.00004234,-0.00006742,-0.00024636,0.00028655,0.00022108,0.000091 79,0.00057030,-0.00006740,0.00092972,-0.00160397,-0.00270357,0.0002059 4,-0.00109105,0.00144989,0.01705958,0.00075164,0.00061697,0.00107538,- 0.00021001,-0.00038902,-0.00044426,-0.00010644,0.00001018,0.00007515,- 0.00003396,0.00028210,-0.00041936,-0.05006038,-0.00069640,0.00398466,0 .00246419,0.00018053,-0.03161697,0.04975586,0.00023714,-0.00010901,-0. 00004710,0.00026877,0.00001513,0.00008418,0.00003213,0.00081888,0.0018 2613,-0.00311448,-0.00476405,0.00001502,-0.00021734,-0.00201721,0.0297 0936,0.00121456,0.00056834,0.00018064,-0.00042714,0.00016250,-0.000513 90,0.00007061,0.00002380,-0.00013772,-0.00014027,0.00095154,0.00038819 ,0.00022387,-0.04757320,-0.00128658,0.00041264,-0.00082745,-0.00003332 ,0.00264941,0.05161899,0.00012592,0.00018121,0.00021394,-0.00013047,-0 .00003672,-0.00001206,-0.00056198,-0.00063289,-0.00045454,0.00169789,0 .00281656,0.00061715,0.00040601,-0.00098123,-0.01134391,-0.00079011,-0 .00065376,0.00044391,0.00057197,0.00013250,0.00056731,0.00003262,0.000 07143,-0.00005295,-0.00042586,-0.00045556,0.00123070,0.00503582,0.0022 0548,-0.31844540,0.00061189,-0.00037254,-0.00958579,-0.00657522,-0.002 46417,0.34432193,0.00013786,0.00000573,0.00009834,0.00001148,0.0000248 0,0.00003553,0.00000875,-0.00011652,-0.00024915,0.00013509,0.00023895, -0.00010288,0.00587479,-0.01127167,-0.00511918,0.00028297,-0.00013071, -0.00026041,-0.00000101,-0.00010458,-0.00004513,-0.00041239,-0.0003723 2,0.00006340,0.00111949,-0.00241516,-0.00002751,-0.10581866,0.09720993 ,0.03828806,-0.01246319,0.02550999,0.01137589,-0.00075315,-0.00060139, -0.00018010,0.11156302,-0.00037939,0.00018977,0.00029199,0.00007213,0. 00000266,-0.00004935,-0.00040959,0.00018977,0.00024785,0.00068877,0.00 052313,-0.00138548,0.01220383,-0.02261252,-0.00835014,0.00154089,0.000 52313,-0.00014010,0.00002862,-0.00002994,0.00007871,-0.00118635,0.0005 6169,0.00006913,-0.00087845,-0.00480827,0.00060106,0.09788631,-0.22234 200,-0.06697601,-0.00031190,0.00132504,0.00089084,-0.00094332,0.001325 04,-0.00003199,-0.10796062,0.24395908,-0.00019897,0.00012724,-0.000049 86,0.00003553,-0.00001697,0.00003909,0.00004816,-0.00005144,0.00007925 ,-0.00031788,0.00023310,0.00014178,-0.00511918,0.00771233,0.00189570,- 0.00004541,-0.00030716,-0.00000610,0.00005748,-0.00011837,0.00001078,- 0.00023787,0.00001915,0.00027214,-0.00002751,0.00165250,0.00109811,0.0 3828805,-0.06651322,-0.07605771,-0.00473115,0.01055955,0.00359805,0.01 592694,-0.02760257,-0.00811199,-0.04383909,0.07386908,0.07748731,-0.00 006920,0.00001343,-0.00006261,0.00142172,-0.00060320,-0.00042731,0.006 54093,-0.01605162,-0.00583936,-0.08989362,0.08370034,0.03073462,-0.001 52705,0.00067201,0.00037132,-0.00023934,0.00005137,-0.00030197,0.00010 265,-0.00003137,0.00012689,0.00011570,-0.00016542,-0.00047200,0.000881 38,0.00003696,0.00108810,0.00013675,0.00032753,-0.00000280,-0.00009635 ,0.00015394,0.00007907,-0.00003340,-0.00027199,-0.00013957,0.00024122, -0.00049419,0.00031742,0.09454071,-0.00034777,0.00003233,0.00008205,0. 00161127,0.00070993,-0.00033976,0.01019057,-0.02467612,-0.00769572,0.0 8455202,-0.22428071,-0.06943873,0.00093266,-0.00195354,-0.00187227,0.0 0061051,-0.00023768,0.00018115,-0.00018842,0.00020026,-0.00005345,-0.0 0045344,0.00044698,0.00000125,-0.00071791,0.00136413,0.00027268,-0.000 36049,-0.00023687,0.00099177,-0.00006289,0.00002380,-0.00003536,-0.000 15354,0.00034525,-0.00010013,-0.00015272,0.00056169,0.00034009,-0.0920 5037,0.24991127,-0.00003025,-0.00004814,-0.00019587,-0.00041395,-0.000 60575,-0.00004848,-0.00510260,0.01248949,0.00402486,0.03107710,-0.0708 1035,-0.07627503,0.01361733,-0.02682815,-0.01347184,0.00030993,-0.0000 9604,0.00107010,0.00009815,0.00044893,0.00030070,-0.00088691,0.0004221 9,-0.00041244,0.00162030,-0.00255747,-0.00500599,0.00012462,-0.0008030 2,0.00097604,0.00003654,-0.00001592,-0.00006304,-0.00039978,0.00009837 ,0.00040407,0.00001616,0.00108073,-0.00038147,-0.03776567,0.07485677,0 .08474351,0.00024706,0.00023227,0.00036619,0.00006176,-0.00360903,0.00 243516,-0.01525587,0.00122562,-0.00521858,-0.28356155,0.01001236,-0.08 242303,-0.00077492,0.00076767,0.00067727,0.00130555,-0.00022340,0.0001 3153,0.00010319,-0.00010409,-0.00007595,0.00019873,-0.00001843,0.00016 423,0.00104231,-0.00022090,0.00069048,0.00043094,0.00009360,0.00045340 ,0.00042219,0.00032427,-0.00019856,0.00026620,0.00004043,-0.00003110,0 .00000506,-0.00006299,-0.00004277,-0.01157013,0.00099853,-0.00383071,0 .30665668,0.00013248,0.00000848,0.00040519,-0.00128600,-0.00445498,0.0 0292183,-0.02597628,0.00096515,-0.00956578,0.01054648,-0.04954050,0.00 512136,0.00076107,-0.00165393,-0.00274000,0.00002008,0.00039497,0.0005 3492,0.00005047,0.00045469,0.00013130,-0.00042981,0.00020026,-0.000133 39,-0.00063459,0.00039222,0.00001634,0.00099253,-0.00011452,0.00018082 ,-0.00026442,0.00016250,0.00031460,-0.00017277,-0.00006977,-0.00014120 ,0.00007245,-0.00002994,0.00014036,0.02648209,-0.00101664,0.01004221,- 0.00959671,0.05215085,0.00038601,0.00043752,-0.00011873,0.00108146,0.0 0255799,-0.00083467,0.01253817,-0.00166404,0.00470661,-0.07880976,0.00 351342,-0.07596599,-0.03394470,0.00203988,-0.01381218,0.00245488,0.000 19141,-0.00668251,-0.00215521,-0.00009461,-0.00076394,0.00013549,0.000 19498,0.00020463,-0.00002266,0.00035000,0.00102297,-0.00099079,-0.0010 7321,0.00109053,0.00081767,0.00058429,-0.00006489,0.00033656,-0.000267 96,0.00021937,0.00005984,-0.00005519,0.00000471,0.01109905,0.00003277, 0.00401507,0.08725614,-0.00590916,0.08568554,0.00115483,0.00028266,0.0 0132453,-0.01701708,0.02777091,0.00806072,-0.10344931,0.10228921,0.027 75529,0.00845730,-0.01679736,-0.00480012,0.00054164,0.00011569,-0.0009 7857,-0.00008192,-0.00020021,-0.00007646,0.00009258,0.00005426,-0.0000 3825,-0.00007670,-0.00010125,0.00008785,-0.00068844,-0.00001343,0.0011 1398,-0.00011563,0.00005881,-0.00001581,-0.00000010,0.00000419,-0.0000 0833,-0.00005447,0.00009082,0.00006584,-0.00001959,0.00014385,-0.00002 351,-0.00119241,-0.00349391,0.00220834,0.00083992,0.00038533,-0.000602 23,0.11633013,-0.00012826,0.00006090,-0.00000723,-0.00036015,0.0015066 9,0.00036283,0.10115038,-0.23686203,-0.05327916,0.01066180,-0.02461175 ,-0.00598253,0.00133861,-0.00142963,-0.00181996,-0.00008689,0.00008381 ,0.00028582,0.00009700,-0.00002358,0.00008533,-0.00015985,0.00010517,- 0.00010376,0.00017053,0.00167309,-0.00084622,-0.00021714,0.00004777,0. 00022173,0.00001997,-0.00003203,-0.00004925,-0.00007249,0.00001856,0.0 0016283,-0.00005039,0.00030468,-0.00000801,-0.00316693,-0.00328009,0.0 0252147,-0.00007840,0.00085796,-0.00028450,-0.10896459,0.25989865,-0.0 0000358,0.00097846,0.00102431,-0.00606098,0.01129617,0.00299657,0.0285 7096,-0.05515884,-0.06791706,-0.00587577,0.01066757,0.00288013,-0.0009 1357,0.00093715,0.00092625,-0.00005247,0.00002909,-0.00025315,-0.00000 296,0.00002031,-0.00004445,0.00008948,-0.00016999,-0.00001448,0.001132 53,0.00002795,-0.00169432,0.00025621,-0.00013579,-0.00001786,-0.000000 82,0.00002361,0.00001765,0.00002288,-0.00005046,-0.00006166,-0.0000066 7,-0.00016938,0.00000913,0.00114371,0.00220395,-0.00030873,-0.00009032 ,-0.00068289,0.00032420,-0.03139814,0.05923350,0.06964205,-0.00679656, 0.00005654,-0.00046658,0.00099237,-0.00189964,-0.03395823,-0.04879815, 0.00111530,0.00638308,-0.00060802,0.00199457,0.01837752,-0.00216118,-0 .00290525,0.00021743,-0.00038187,-0.00031762,0.00023987,0.00018011,0.0 0011535,0.00000541,0.00007169,0.00007792,0.00000695,0.00011695,-0.0003 5793,0.00014380,0.00035228,0.00010427,0.00124200,0.00002857,0.00007624 ,-0.00001562,-0.00019676,-0.00038945,0.00015195,0.00002612,-0.00004904 ,-0.00003783,0.00063688,0.00025828,-0.00058416,0.00028176,0.00073473,- 0.00005799,-0.00041611,0.00010860,0.01530496,0.05411561,-0.00038961,0. 00055944,0.00003706,0.00098677,-0.00082223,0.00027095,0.00131411,-0.05 087101,-0.01757909,-0.00078703,0.00040686,0.02879048,-0.00303691,-0.00 509662,0.00009060,-0.00031746,0.00011858,-0.00029921,0.00008522,0.0000 5231,0.00003446,0.00000075,-0.00000516,-0.00000610,0.00019801,0.000520 31,-0.00050296,0.00016304,0.00039088,0.00158607,-0.00000979,0.00003689 ,-0.00004255,-0.00023074,-0.00050063,0.00028454,0.00006674,0.00001227, -0.00002761,0.00083565,0.00102344,-0.00014035,0.00027954,0.00097122,-0 .00065745,-0.00023407,-0.00069561,-0.02879320,0.00130412,0.05323147,-0 .00319681,0.00010298,0.00105682,0.00054887,-0.00096367,-0.01073883,0.0 0638661,-0.01601683,-0.30619629,0.00034147,-0.00106449,-0.01115671,0.0 0150609,0.00199632,0.00135552,0.00013427,-0.00039736,0.00056940,0.0000 3630,-0.00001397,-0.00002944,-0.00001517,0.00006675,-0.00002160,0.0000 5500,0.00022961,-0.00003359,-0.00016275,-0.00032034,-0.00078814,0.0000 3162,-0.00000984,0.00001156,0.00011097,0.00026096,-0.00008516,-0.00003 999,0.00003083,0.00001460,-0.00039191,0.00032035,0.00059192,0.00045970 ,-0.00002978,0.00036431,0.00047033,-0.00102482,-0.00750244,-0.00612192 ,0.01658546,0.33214141,0.00017616,-0.00082537,-0.00042545,-0.10861927, 0.09547085,0.04152885,-0.01783036,0.02720656,0.00995189,0.00147279,0.0 0160920,0.00044540,-0.00039066,0.00006999,0.00003044,-0.00016431,0.000 59861,0.00001253,0.00002392,-0.00018945,-0.00002723,0.00000006,-0.0003 3722,0.00025643,0.00023047,-0.00031111,0.00003060,0.00000317,0.0000485 0,0.00009519,0.00001488,-0.00000645,0.00000553,-0.00001663,-0.00002837 ,0.00000927,0.00000133,-0.00006492,0.00000060,-0.00011915,-0.00118773, -0.00000030,0.00040362,-0.00025774,-0.00035624,-0.00578835,-0.00071156 ,-0.00279202,0.00141769,-0.00028481,-0.00011150,0.11890207,-0.00061510 ,-0.00049807,-0.00035370,0.09558847,-0.21208444,-0.06540377,0.00010686 ,-0.00049807,0.00070145,-0.00045324,0.00072135,0.00005866,-0.00003360, 0.00011673,0.00002299,-0.00021886,0.00072135,0.00040121,-0.00001116,0. 00022735,-0.00008159,0.00033204,0.00051663,-0.00018715,0.00005274,-0.0 0000613,-0.00003609,0.00005826,-0.00006848,-0.00003987,0.00001556,0.00 000455,0.00000157,0.00000417,0.00000455,-0.00001507,-0.00000132,0.0000 1740,0.00000090,0.00029472,0.00051663,-0.00024169,0.00007201,0.0002273 5,0.00003996,-0.00028635,0.00140732,0.00042468,0.00034862,0.00026104,0 .00053740,-0.10758421,0.22866529,0.01695003,-0.02950982,-0.01412796,0. 04152885,-0.06532330,-0.07633929,-0.00742359,0.01145922,0.00387856,0.0 0064878,-0.00001683,0.00001366,0.00003044,-0.00004789,-0.00036700,-0.0 0019085,-0.00149381,0.00165077,-0.00050381,0.00020290,0.00025459,0.000 04603,0.00114322,-0.00001961,0.00003060,0.00021287,0.00025425,0.000095 19,-0.00003319,0.00007716,0.00002151,0.00002793,-0.00001088,-0.0000067 2,-0.00000411,0.00002063,0.00000060,0.00004442,0.00000180,0.00021010,- 0.00009981,0.00009960,0.00012034,0.00010308,-0.00012511,-0.00305961,-0 .00032794,-0.00014238,0.00057408,0.00041237,0.00065308,-0.04234994,0.0 7361153,0.08598387,0.00013502,0.00114866,0.00025653,-0.10989606,-0.100 41410,0.04231633,-0.01594899,-0.02640219,0.01092548,-0.00561482,0.0021 1360,-0.00359502,0.00028811,0.00005704,-0.00087979,0.00071403,0.000346 32,-0.00024269,0.00024024,-0.00007290,-0.00018275,-0.00008046,-0.00029 960,0.00005722,-0.00000747,0.00013797,0.00012145,0.00008109,0.00011472 ,0.00020669,0.00006916,0.00004590,-0.00005801,-0.00000367,-0.00006625, 0.00009508,0.00000285,0.00001288,-0.00002635,0.00021181,-0.00007240,-0 .00013577,-0.00107395,-0.00161494,0.00085805,0.00114337,0.00039457,0.0 0072279,0.00119930,0.00007942,-0.00023847,0.00859284,0.01320458,-0.006 17386,0.11965535,0.00130532,0.00095035,-0.00118027,-0.10128287,-0.2191 5099,0.06930001,0.00157296,0.00095035,-0.00078911,-0.00006806,0.001113 96,-0.00042340,0.00032698,-0.00008542,-0.00022373,0.00036999,0.0011139 6,0.00021682,-0.00028972,0.00006591,-0.00001958,0.00008181,0.00044592, -0.00020669,-0.00010632,0.00006472,0.00007275,0.00001453,-0.00001632,- 0.00000994,-0.00000899,0.00000389,0.00000394,-0.00000692,0.00000389,0. 00000695,0.00000970,0.00001038,-0.00000663,0.00022229,0.00044592,-0.00 000138,-0.00008670,0.00006591,0.00027714,-0.00035219,0.00080243,-0.000 22087,-0.00032805,-0.00005619,-0.00040511,-0.01277515,-0.02192070,0.00 874105,0.11106437,0.23444578,0.01717646,0.02877247,-0.01160316,0.04231 633,0.06870558,-0.07700397,-0.00599445,-0.01149344,0.00448086,-0.00270 236,0.00044988,-0.00077747,-0.00087979,-0.00003903,-0.00039574,-0.0011 3534,-0.00213302,-0.00710633,0.00136880,0.00170428,-0.00081150,-0.0002 4936,-0.00003876,0.00018129,0.00012145,-0.00009440,0.00008693,0.000206 69,-0.00007850,0.00024175,0.00012338,0.00008892,0.00001074,-0.00008631 ,-0.00007500,0.00008356,-0.00002635,-0.00000881,-0.00001763,0.00017081 ,0.00029329,-0.00011099,-0.00069350,-0.00054943,0.00050269,0.00061840, 0.00025161,0.00027371,0.00065063,-0.00030592,0.00039025,-0.00617386,-0 .00903487,0.00379396,-0.04449905,-0.07599273,0.08506666,-0.09159807,0. 08846669,0.03317689,-0.00030491,-0.00046897,0.00043413,0.00059543,-0.0 0080962,-0.00022098,-0.00018715,-0.00009964,-0.00009336,0.00151465,-0. 00083159,-0.00053541,0.00721666,-0.01602787,-0.00635794,0.00062571,0.0 0077609,-0.00017357,-0.00155650,-0.00331992,0.00100221,-0.00232085,-0. 00003092,0.00049810,-0.00011186,0.00014787,0.00025768,-0.00009067,0.00 007993,0.00000881,0.00001841,-0.00002049,0.00000638,0.00001555,0.00020 998,0.00000698,-0.00008252,0.00012177,0.00008721,-0.00001255,0.0000007 3,-0.00004382,0.00018780,0.00010792,-0.00021422,-0.00000917,0.00004925 ,0.00010513,0.00109250,-0.00049956,-0.00011781,-0.00006501,0.00007828, 0.00025316,0.09697154,0.08630214,-0.23686203,-0.07498006,-0.00046865,0 .00150669,0.00020426,-0.00003972,0.00006090,0.00012217,-0.00029788,0.0 0008381,-0.00002255,0.00218126,-0.00142963,-0.00058842,0.00943843,-0.0 2461175,-0.00777050,0.00023678,0.00085796,0.00017614,-0.00349744,-0.00 328009,0.00203844,0.00085052,0.00167309,0.00014759,-0.00028533,0.00004 777,0.00012207,-0.00017803,0.00001856,0.00000858,0.00005314,-0.0000320 3,-0.00000077,-0.00001079,0.00030468,0.00004987,0.00003881,0.00010517, 0.00018658,-0.00004440,-0.00002358,-0.00012132,-0.00037049,0.00003321, -0.00025978,-0.00017647,0.00013449,-0.00001200,0.00004791,0.00140732,0 .00078203,-0.00009158,0.00080243,-0.00045892,-0.09468275,0.25989865,0. 03236122,-0.07536063,-0.07976831,0.01455583,-0.02997678,-0.01371560,0. 00110712,-0.00061791,0.00158371,-0.00011736,0.00017607,-0.00014793,-0. 00060041,-0.00044731,-0.00004676,-0.00528229,0.01179219,0.00412078,-0. 00068548,-0.00011178,0.00053841,0.00206684,0.00245823,0.00005535,0.000 47955,0.00000240,-0.00006191,-0.00001434,-0.00000563,-0.00002163,0.000 05177,-0.00006637,-0.00002545,-0.00000113,-0.00001245,-0.00000086,-0.0 0000985,-0.00007272,-0.00002601,0.00008559,0.00015595,-0.00000866,-0.0 0007911,-0.00005793,0.00006068,-0.00089212,0.00043944,-0.00024217,0.00 012500,0.00042882,0.00026641,-0.00038539,0.00011307,-0.00702324,0.0001 4877,0.00040828,0.00148210,-0.03892176,0.08010658,0.08900063,-0.276731 01,0.01533301,-0.08219842,0.00208111,0.00021008,0.00097200,0.00126319, -0.00007551,-0.00006443,0.00031824,0.00025532,0.00040636,0.00031210,-0 .00291316,0.00246731,-0.01609285,0.00171472,-0.00567664,0.00021784,0.0 0029391,0.00043486,0.00092739,-0.00020503,-0.00027901,-0.00008096,-0.0 0034367,-0.00002192,-0.00100289,0.00033636,-0.00068943,-0.00018858,-0. 00038432,0.00011415,0.00000838,0.00003679,0.00002378,0.00004239,-0.000 04650,-0.00003367,-0.00000659,-0.00003399,-0.00004559,-0.00001602,0.00 005481,-0.00003993,0.00015254,-0.00005274,0.00016798,-0.00005151,-0.00 007218,0.00009218,0.00059723,-0.00037461,-0.00043037,0.00035725,0.0002 5876,-0.00056573,-0.01189900,0.00099456,-0.00399244,0.29979173,0.01686 118,-0.05087101,0.00514315,0.00010490,-0.00082223,-0.00101790,-0.00017 568,0.00055944,0.00034972,0.00016389,0.00011858,0.00040428,-0.00118456 ,-0.00509662,0.00279783,-0.02712017,0.00040686,-0.00969574,0.00071406, 0.00097122,-0.00002239,0.00043353,0.00102344,-0.00072805,0.00054053,0. 00052031,-0.00000237,-0.00141928,0.00039088,-0.00072651,-0.00034880,-0 .00050063,0.00011200,0.00003611,0.00003689,0.00002454,0.00004991,0.000 01227,-0.00005221,0.00000596,-0.00000516,0.00000151,-0.00000125,0.0000 5231,-0.00009191,-0.00038185,0.00013449,-0.00020125,0.00012894,0.00032 826,0.00012755,-0.00048753,0.00026104,0.00011608,0.00031391,-0.0000561 9,0.00003679,0.02675282,-0.00069561,0.01064848,-0.01498659,0.05323147, -0.08220195,0.00476253,-0.07826343,-0.03353510,0.00211971,-0.01182757, 0.00266580,-0.00009000,-0.00700293,0.00051197,0.00043999,-0.00013071,0 .00117866,0.00198476,-0.00111776,0.01235941,-0.00147349,0.00432812,-0. 00008283,-0.00067404,0.00042823,-0.00047125,-0.00035678,0.00030142,0.0 0006688,0.00025045,0.00016432,0.00071532,0.00001886,0.00056703,0.00015 513,0.00026846,-0.00009334,-0.00002346,-0.00006750,0.00003174,-0.00003 150,0.00003455,-0.00000167,-0.00002347,-0.00009681,0.00005667,-0.00007 082,-0.00010245,0.00016669,0.00018785,0.00016884,0.00010469,-0.0021803 7,-0.00016639,-0.00086308,0.00025521,-0.00051961,0.00147354,0.00032337 ,0.00045252,0.00123229,0.01084219,0.00027002,0.00398045,0.08935895,-0. 00722361,0.08646529\\-0.00000724,0.00001628,-0.00000292,0.00000721,0.0 0000337,-0.00000493,0.00000010,0.00001628,0.00000780,0.00001736,-0.000 05977,0.00002002,-0.00002158,0.00003274,0.00001476,-0.00001237,-0.0000 5977,-0.00002343,-0.00000845,-0.00000024,0.00000566,0.00000424,0.00000 477,0.00000158,-0.00002778,0.00002904,0.00001901,0.00003627,-0.0000113 4,-0.00002481,-0.00000044,0.00001531,-0.00001161,0.00001067,0.00001531 ,0.00000461,0.00000733,0.00000841,-0.00000501,0.00000006,0.00000477,-0 .00000452,-0.00000834,-0.00000024,0.00000582,0.00000684,-0.00000108,-0 .00000162,-0.00000478,-0.00000764,0.00000157,-0.00000365,-0.00000056,0 .00000250,0.00000377,0.00000310,-0.00000258,0.00000399,-0.00000108,-0. 00000578,-0.00000320,-0.00000764,0.00000389\\\@ The archive entry for this job was punched. PERICLES, SOPHOCLES, PELOPONESIAN WAR, FRENCH VERBS, LATIN VERBS H2SO4. Job cpu time: 0 days 0 hours 18 minutes 33.0 seconds. Elapsed time: 0 days 0 hours 1 minutes 33.4 seconds. File lengths (MBytes): RWF= 59 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sun Jul 26 10:54:26 2020.