Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/510027/Gau-539.inp" -scrdir="/scratch/webmo-13362/510027/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 540. 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; --------------------------------------- C7H13Br S,R-1-bromo-2-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 H 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 Br 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 1.53614 B2 1.53522 B3 1.53149 B4 1.53855 B5 1.53694 B6 1.0976 B7 1.09812 B8 1.10355 B9 1.53187 B10 1.09445 B11 1.09672 B12 1.09602 B13 1.85137 B14 1.09307 B15 1.10092 B16 1.09515 B17 1.09715 B18 1.09695 B19 1.10049 B20 1.09712 A1 111.39649 A2 112.84501 A3 112.2256 A4 111.60579 A5 110.16029 A6 109.77535 A7 107.31645 A8 112.61008 A9 111.19898 A10 111.37818 A11 110.34485 A12 109.25554 A13 110.53359 A14 109.41151 A15 111.10499 A16 109.61189 A17 110.39683 A18 109.27879 A19 110.13775 D1 53.14079 D2 -52.45437 D3 -53.93784 D4 176.34517 D5 -66.55788 D6 59.17409 D7 177.33205 D8 60.44042 D9 -179.26059 D10 -59.48501 D11 71.54541 D12 -175.66864 D13 -65.32766 D14 176.99675 D15 66.94706 D16 -175.7681 D17 66.93308 D18 -176.49103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5361 estimate D2E/DX2 ! ! R2 R(1,6) 1.5369 estimate D2E/DX2 ! ! R3 R(1,20) 1.1005 estimate D2E/DX2 ! ! R4 R(1,21) 1.0971 estimate D2E/DX2 ! ! R5 R(2,3) 1.5352 estimate D2E/DX2 ! ! R6 R(2,18) 1.0971 estimate D2E/DX2 ! ! R7 R(2,19) 1.097 estimate D2E/DX2 ! ! R8 R(3,4) 1.5315 estimate D2E/DX2 ! ! R9 R(3,16) 1.1009 estimate D2E/DX2 ! ! R10 R(3,17) 1.0952 estimate D2E/DX2 ! ! R11 R(4,5) 1.5385 estimate D2E/DX2 ! ! R12 R(4,14) 1.8514 estimate D2E/DX2 ! ! R13 R(4,15) 1.0931 estimate D2E/DX2 ! ! R14 R(5,6) 1.5396 estimate D2E/DX2 ! ! R15 R(5,9) 1.1035 estimate D2E/DX2 ! ! R16 R(5,10) 1.5319 estimate D2E/DX2 ! ! R17 R(6,7) 1.0976 estimate D2E/DX2 ! ! R18 R(6,8) 1.0981 estimate D2E/DX2 ! ! R19 R(10,11) 1.0945 estimate D2E/DX2 ! ! R20 R(10,12) 1.0967 estimate D2E/DX2 ! ! R21 R(10,13) 1.096 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.6058 estimate D2E/DX2 ! ! A2 A(2,1,20) 109.2788 estimate D2E/DX2 ! ! A3 A(2,1,21) 110.1378 estimate D2E/DX2 ! ! A4 A(6,1,20) 109.1917 estimate D2E/DX2 ! ! A5 A(6,1,21) 110.0551 estimate D2E/DX2 ! ! A6 A(20,1,21) 106.428 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.3965 estimate D2E/DX2 ! ! A8 A(1,2,18) 109.6119 estimate D2E/DX2 ! ! A9 A(1,2,19) 110.3968 estimate D2E/DX2 ! ! A10 A(3,2,18) 109.1328 estimate D2E/DX2 ! ! A11 A(3,2,19) 109.4582 estimate D2E/DX2 ! ! A12 A(18,2,19) 106.7243 estimate D2E/DX2 ! ! A13 A(2,3,4) 112.845 estimate D2E/DX2 ! ! A14 A(2,3,16) 109.4115 estimate D2E/DX2 ! ! A15 A(2,3,17) 111.105 estimate D2E/DX2 ! ! A16 A(4,3,16) 106.5757 estimate D2E/DX2 ! ! A17 A(4,3,17) 109.8264 estimate D2E/DX2 ! ! A18 A(16,3,17) 106.7985 estimate D2E/DX2 ! ! A19 A(3,4,5) 112.2256 estimate D2E/DX2 ! ! A20 A(3,4,14) 109.2555 estimate D2E/DX2 ! ! A21 A(3,4,15) 110.5336 estimate D2E/DX2 ! ! A22 A(5,4,14) 111.3425 estimate D2E/DX2 ! ! A23 A(5,4,15) 110.0099 estimate D2E/DX2 ! ! A24 A(14,4,15) 103.1041 estimate D2E/DX2 ! ! A25 A(4,5,6) 111.5362 estimate D2E/DX2 ! ! A26 A(4,5,9) 103.5204 estimate D2E/DX2 ! ! A27 A(4,5,10) 113.6171 estimate D2E/DX2 ! ! A28 A(6,5,9) 107.3165 estimate D2E/DX2 ! ! A29 A(6,5,10) 112.6101 estimate D2E/DX2 ! ! A30 A(9,5,10) 107.5451 estimate D2E/DX2 ! ! A31 A(1,6,5) 112.1173 estimate D2E/DX2 ! ! A32 A(1,6,7) 110.1603 estimate D2E/DX2 ! ! A33 A(1,6,8) 109.7754 estimate D2E/DX2 ! ! A34 A(5,6,7) 109.0409 estimate D2E/DX2 ! ! A35 A(5,6,8) 108.9803 estimate D2E/DX2 ! ! A36 A(7,6,8) 106.6048 estimate D2E/DX2 ! ! A37 A(5,10,11) 111.199 estimate D2E/DX2 ! ! A38 A(5,10,12) 111.3782 estimate D2E/DX2 ! ! A39 A(5,10,13) 110.3449 estimate D2E/DX2 ! ! A40 A(11,10,12) 107.83 estimate D2E/DX2 ! ! A41 A(11,10,13) 108.082 estimate D2E/DX2 ! ! A42 A(12,10,13) 107.8697 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -53.9378 estimate D2E/DX2 ! ! D2 D(6,1,2,18) 66.9471 estimate D2E/DX2 ! ! D3 D(6,1,2,19) -175.7681 estimate D2E/DX2 ! ! D4 D(20,1,2,3) 66.9331 estimate D2E/DX2 ! ! D5 D(20,1,2,18) -172.182 estimate D2E/DX2 ! ! D6 D(20,1,2,19) -54.8972 estimate D2E/DX2 ! ! D7 D(21,1,2,3) -176.491 estimate D2E/DX2 ! ! D8 D(21,1,2,18) -55.6061 estimate D2E/DX2 ! ! D9 D(21,1,2,19) 61.6787 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 54.7206 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 176.3452 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -66.5579 estimate D2E/DX2 ! ! D13 D(20,1,6,5) -66.2011 estimate D2E/DX2 ! ! D14 D(20,1,6,7) 55.4235 estimate D2E/DX2 ! ! D15 D(20,1,6,8) 172.5204 estimate D2E/DX2 ! ! D16 D(21,1,6,5) 177.3211 estimate D2E/DX2 ! ! D17 D(21,1,6,7) -61.0543 estimate D2E/DX2 ! ! D18 D(21,1,6,8) 56.0426 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 53.1408 estimate D2E/DX2 ! ! D20 D(1,2,3,16) -65.3277 estimate D2E/DX2 ! ! D21 D(1,2,3,17) 176.9968 estimate D2E/DX2 ! ! D22 D(18,2,3,4) -68.0242 estimate D2E/DX2 ! ! D23 D(18,2,3,16) 173.5074 estimate D2E/DX2 ! ! D24 D(18,2,3,17) 55.8318 estimate D2E/DX2 ! ! D25 D(19,2,3,4) 175.5135 estimate D2E/DX2 ! ! D26 D(19,2,3,16) 57.045 estimate D2E/DX2 ! ! D27 D(19,2,3,17) -60.6306 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -52.4544 estimate D2E/DX2 ! ! D29 D(2,3,4,14) 71.5454 estimate D2E/DX2 ! ! D30 D(2,3,4,15) -175.6686 estimate D2E/DX2 ! ! D31 D(16,3,4,5) 67.6563 estimate D2E/DX2 ! ! D32 D(16,3,4,14) -168.3439 estimate D2E/DX2 ! ! D33 D(16,3,4,15) -55.5579 estimate D2E/DX2 ! ! D34 D(17,3,4,5) -177.0123 estimate D2E/DX2 ! ! D35 D(17,3,4,14) -53.0125 estimate D2E/DX2 ! ! D36 D(17,3,4,15) 59.7734 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 52.1412 estimate D2E/DX2 ! ! D38 D(3,4,5,9) -62.9464 estimate D2E/DX2 ! ! D39 D(3,4,5,10) -179.2757 estimate D2E/DX2 ! ! D40 D(14,4,5,6) -70.6884 estimate D2E/DX2 ! ! D41 D(14,4,5,9) 174.224 estimate D2E/DX2 ! ! D42 D(14,4,5,10) 57.8947 estimate D2E/DX2 ! ! D43 D(15,4,5,6) 175.6492 estimate D2E/DX2 ! ! D44 D(15,4,5,9) 60.5616 estimate D2E/DX2 ! ! D45 D(15,4,5,10) -55.7676 estimate D2E/DX2 ! ! D46 D(4,5,6,1) -53.5512 estimate D2E/DX2 ! ! D47 D(4,5,6,7) -175.8151 estimate D2E/DX2 ! ! D48 D(4,5,6,8) 68.1835 estimate D2E/DX2 ! ! D49 D(9,5,6,1) 59.1741 estimate D2E/DX2 ! ! D50 D(9,5,6,7) -63.0898 estimate D2E/DX2 ! ! D51 D(9,5,6,8) -179.0912 estimate D2E/DX2 ! ! D52 D(10,5,6,1) 177.3321 estimate D2E/DX2 ! ! D53 D(10,5,6,7) 55.0682 estimate D2E/DX2 ! ! D54 D(10,5,6,8) -60.9333 estimate D2E/DX2 ! ! D55 D(4,5,10,11) -67.5915 estimate D2E/DX2 ! ! D56 D(4,5,10,12) 52.7075 estimate D2E/DX2 ! ! D57 D(4,5,10,13) 172.4831 estimate D2E/DX2 ! ! D58 D(6,5,10,11) 60.4404 estimate D2E/DX2 ! ! D59 D(6,5,10,12) -179.2606 estimate D2E/DX2 ! ! D60 D(6,5,10,13) -59.485 estimate D2E/DX2 ! ! D61 D(9,5,10,11) 178.4639 estimate D2E/DX2 ! ! D62 D(9,5,10,12) -61.2371 estimate D2E/DX2 ! ! D63 D(9,5,10,13) 58.5385 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 1.536141 3 6 0 1.429414 0.000000 2.096221 4 6 0 2.291879 1.129247 1.524882 5 6 0 2.278259 1.150592 -0.013455 6 6 0 0.841169 1.155133 -0.565928 7 1 0 0.878419 1.094710 -1.661235 8 1 0 0.367218 2.114826 -0.320523 9 1 0 2.733018 0.183573 -0.288936 10 6 0 3.145729 2.258190 -0.619551 11 1 0 2.731246 3.247982 -0.404269 12 1 0 4.167487 2.228313 -0.222179 13 1 0 3.204674 2.143451 -1.707952 14 35 0 1.724047 2.745801 2.226224 15 1 0 3.319441 1.048509 1.888742 16 1 0 1.928211 -0.943547 1.826147 17 1 0 1.424354 0.053529 3.190051 18 1 0 -0.530510 0.886948 1.904395 19 1 0 -0.542264 -0.873551 1.918450 20 1 0 0.406998 -0.955722 -0.363342 21 1 0 -1.028120 0.063044 -0.377715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536141 0.000000 3 C 2.537196 1.535224 0.000000 4 C 2.975428 2.555001 1.531494 0.000000 5 C 2.552353 2.985896 2.548555 1.538545 0.000000 6 C 1.536936 2.541770 2.960980 2.544939 1.539634 7 H 2.174791 3.491880 3.952273 3.485742 2.162834 8 H 2.170270 2.838052 3.382514 2.842746 2.162432 9 H 2.754373 3.291502 2.724345 2.092567 1.103549 10 C 3.921591 4.431934 3.926904 2.569468 1.531871 11 H 4.262925 4.666292 4.300768 2.898915 2.181049 12 H 4.731035 5.042323 4.223435 2.788920 2.185002 13 H 4.216802 5.038696 4.713561 3.508991 2.171482 14 Br 3.932917 3.314811 2.764622 1.851367 2.804996 15 H 3.960480 3.498912 2.171317 1.093068 2.170907 16 H 2.818348 2.166190 1.100917 2.125908 2.809286 17 H 3.494005 2.183362 1.095151 2.163922 3.492156 18 H 2.166757 1.097146 2.159809 2.858079 3.411281 19 H 2.176601 1.096951 2.163840 3.492629 3.973004 20 H 1.100486 2.164968 2.829874 3.386039 2.839119 21 H 1.097120 2.173441 3.487664 3.972285 3.499655 6 7 8 9 10 6 C 0.000000 7 H 1.097605 0.000000 8 H 1.098118 1.760532 0.000000 9 H 2.144701 2.480506 3.054135 0.000000 10 C 2.555505 2.753086 2.798230 2.140951 0.000000 11 H 2.824631 3.106366 2.622915 3.066579 1.094454 12 H 3.512018 3.764825 3.803235 2.498624 1.096717 13 H 2.804843 2.552156 3.158628 2.465195 1.096019 14 Br 3.332538 4.307380 2.953817 3.729485 3.218288 15 H 3.489786 4.308487 3.838424 2.415427 2.790168 16 H 3.362757 4.173534 4.049510 2.528179 4.208908 17 H 3.957400 4.991701 4.206021 3.719255 4.726175 18 H 2.838296 3.839526 2.695154 3.994502 4.665334 19 H 3.493076 4.325106 3.843248 4.088708 5.463565 20 H 2.164545 2.472052 3.071104 2.591119 4.230310 21 H 2.173091 2.519256 2.481944 3.764115 4.722093 11 12 13 14 15 11 H 0.000000 12 H 1.770783 0.000000 13 H 1.773051 1.772494 0.000000 14 Br 2.861141 3.497552 4.246507 0.000000 15 H 3.231340 2.562637 3.761420 2.353715 0.000000 16 H 4.815447 4.389839 4.863000 3.716588 2.430581 17 H 4.983135 4.888535 5.614957 2.875258 2.504944 18 H 4.641494 5.328485 5.345975 2.939717 3.853371 19 H 5.753080 6.032048 6.024337 4.281425 4.313694 20 H 4.803638 4.929431 4.386324 4.705501 4.191795 21 H 4.927207 5.630889 4.900425 4.642424 5.000925 16 17 18 19 20 16 H 0.000000 17 H 1.763028 0.000000 18 H 3.066291 2.483746 0.000000 19 H 2.473189 2.518736 1.760595 0.000000 20 H 2.666101 3.831475 3.068711 2.472737 0.000000 21 H 3.822319 4.329396 2.476784 2.526983 1.760015 21 21 H 0.000000 Stoichiometry C7H13Br Framework group C1[X(C7H13Br)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.424257 -0.276091 -0.544775 2 6 0 1.624805 -1.516967 -0.119531 3 6 0 0.745653 -1.224417 1.104568 4 6 0 -0.156737 -0.002388 0.910123 5 6 0 0.633481 1.239043 0.461207 6 6 0 1.508432 0.937599 -0.769267 7 1 0 2.108368 1.825147 -1.008161 8 1 0 0.857320 0.756666 -1.634819 9 1 0 1.313619 1.432250 1.308499 10 6 0 -0.236676 2.485795 0.273946 11 1 0 -0.919087 2.368479 -0.573629 12 1 0 -0.841192 2.689089 1.166145 13 1 0 0.391398 3.364112 0.085959 14 35 0 -1.498141 -0.419638 -0.295736 15 1 0 -0.708134 0.216994 1.828072 16 1 0 1.387304 -1.006162 1.972131 17 1 0 0.138411 -2.095895 1.371288 18 1 0 0.987455 -1.846647 -0.949486 19 1 0 2.302561 -2.348997 0.107792 20 1 0 3.161301 -0.033691 0.235659 21 1 0 2.996335 -0.489445 -1.456301 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8572778 1.2098922 0.9021888 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 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 653.8287270921 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 161 RedAO= T EigKep= 7.30D-04 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 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. EnCoef did 100 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2846.29763756 A.U. after 13 cycles NFock= 13 Conv=0.39D-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 -- -482.89037 -61.85244 -56.37237 -56.36868 -56.36864 Alpha occ. eigenvalues -- -10.23075 -10.19576 -10.18864 -10.18070 -10.18022 Alpha occ. eigenvalues -- -10.17890 -10.17364 -8.56367 -6.51669 -6.50477 Alpha occ. eigenvalues -- -6.50462 -2.63269 -2.62913 -2.62901 -2.61949 Alpha occ. eigenvalues -- -2.61948 -0.86060 -0.78567 -0.76624 -0.71729 Alpha occ. eigenvalues -- -0.67172 -0.60950 -0.59033 -0.53640 -0.48637 Alpha occ. eigenvalues -- -0.45685 -0.44375 -0.43820 -0.41621 -0.39277 Alpha occ. eigenvalues -- -0.38706 -0.37200 -0.36123 -0.34762 -0.33552 Alpha occ. eigenvalues -- -0.31816 -0.31034 -0.30756 -0.26244 -0.26001 Alpha virt. eigenvalues -- 0.04947 0.07592 0.10891 0.12087 0.13286 Alpha virt. eigenvalues -- 0.15132 0.15327 0.16159 0.16675 0.17072 Alpha virt. eigenvalues -- 0.17927 0.18583 0.18883 0.19321 0.20268 Alpha virt. eigenvalues -- 0.23564 0.24709 0.25990 0.26689 0.26913 Alpha virt. eigenvalues -- 0.28130 0.33251 0.44142 0.44982 0.45884 Alpha virt. eigenvalues -- 0.47105 0.48093 0.51393 0.52011 0.52695 Alpha virt. eigenvalues -- 0.53601 0.55373 0.56550 0.57607 0.61933 Alpha virt. eigenvalues -- 0.64283 0.66107 0.67054 0.68788 0.70526 Alpha virt. eigenvalues -- 0.72392 0.74520 0.75508 0.76955 0.82014 Alpha virt. eigenvalues -- 0.82519 0.84418 0.86043 0.87822 0.89109 Alpha virt. eigenvalues -- 0.90459 0.91092 0.92270 0.92547 0.93104 Alpha virt. eigenvalues -- 0.94802 0.96316 0.97192 0.97544 0.99583 Alpha virt. eigenvalues -- 1.00531 1.04420 1.11343 1.16445 1.23309 Alpha virt. eigenvalues -- 1.35591 1.40313 1.41129 1.44452 1.47764 Alpha virt. eigenvalues -- 1.52770 1.60655 1.64118 1.69918 1.70695 Alpha virt. eigenvalues -- 1.73431 1.76887 1.81292 1.87382 1.88944 Alpha virt. eigenvalues -- 1.89851 1.92234 1.95657 1.98404 1.99299 Alpha virt. eigenvalues -- 2.01587 2.04573 2.07251 2.11609 2.15896 Alpha virt. eigenvalues -- 2.18872 2.21294 2.25011 2.29797 2.31439 Alpha virt. eigenvalues -- 2.37403 2.38472 2.39901 2.42543 2.44987 Alpha virt. eigenvalues -- 2.52784 2.61451 2.63245 2.71004 2.71901 Alpha virt. eigenvalues -- 2.78701 2.80136 4.11405 4.22846 4.26100 Alpha virt. eigenvalues -- 4.32918 4.55105 4.56165 4.62007 8.69882 Alpha virt. eigenvalues -- 74.30066 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.996939 0.381400 -0.045322 -0.011815 -0.033384 0.371775 2 C 0.381400 5.007853 0.378637 -0.037603 -0.018682 -0.039977 3 C -0.045322 0.378637 5.080692 0.360935 -0.035557 -0.016631 4 C -0.011815 -0.037603 0.360935 5.041137 0.359016 -0.041591 5 C -0.033384 -0.018682 -0.035557 0.359016 4.954915 0.383704 6 C 0.371775 -0.039977 -0.016631 -0.041591 0.383704 5.043758 7 H -0.031825 0.004683 0.000039 0.005499 -0.034758 0.367371 8 H -0.036888 -0.003927 -0.000256 -0.009457 -0.039684 0.371686 9 H -0.003024 -0.001122 -0.003532 -0.048469 0.364137 -0.048231 10 C 0.004125 0.000216 0.004631 -0.046201 0.377478 -0.046294 11 H 0.000073 -0.000017 0.000089 -0.008289 -0.031752 -0.005401 12 H -0.000166 0.000005 0.000033 -0.003406 -0.030343 0.004742 13 H 0.000022 0.000003 -0.000122 0.004945 -0.028601 -0.004016 14 Br -0.001040 -0.010867 -0.069596 0.255200 -0.064620 -0.011175 15 H -0.000172 0.004892 -0.040493 0.371530 -0.041676 0.005729 16 H -0.003925 -0.038972 0.354754 -0.038120 -0.003180 -0.000658 17 H 0.004704 -0.031669 0.369415 -0.034841 0.004898 0.000038 18 H -0.037805 0.375977 -0.040589 -0.007252 -0.000537 -0.003577 19 H -0.032748 0.370159 -0.033142 0.004855 0.000165 0.004694 20 H 0.372187 -0.042333 -0.003314 -0.001436 -0.004572 -0.041640 21 H 0.369138 -0.032917 0.004844 0.000154 0.004294 -0.031266 7 8 9 10 11 12 1 C -0.031825 -0.036888 -0.003024 0.004125 0.000073 -0.000166 2 C 0.004683 -0.003927 -0.001122 0.000216 -0.000017 0.000005 3 C 0.000039 -0.000256 -0.003532 0.004631 0.000089 0.000033 4 C 0.005499 -0.009457 -0.048469 -0.046201 -0.008289 -0.003406 5 C -0.034758 -0.039684 0.364137 0.377478 -0.031752 -0.030343 6 C 0.367371 0.371686 -0.048231 -0.046294 -0.005401 0.004742 7 H 0.604913 -0.035729 -0.004856 -0.003827 -0.000294 -0.000037 8 H -0.035729 0.582468 0.006358 -0.004192 0.004205 -0.000026 9 H -0.004856 0.006358 0.644967 -0.043386 0.005454 -0.002832 10 C -0.003827 -0.004192 -0.043386 5.118655 0.374563 0.366876 11 H -0.000294 0.004205 0.005454 0.374563 0.542888 -0.029563 12 H -0.000037 -0.000026 -0.002832 0.366876 -0.029563 0.579348 13 H 0.004398 -0.000241 -0.003964 0.367340 -0.029083 -0.030131 14 Br -0.000000 0.012054 0.007047 -0.013248 0.012083 -0.000098 15 H -0.000134 0.000061 -0.004086 -0.004648 -0.000089 0.005053 16 H -0.000029 0.000093 0.004518 -0.000092 -0.000006 -0.000009 17 H 0.000012 -0.000028 -0.000133 -0.000134 0.000002 -0.000003 18 H -0.000029 0.003160 0.000114 -0.000024 -0.000009 0.000000 19 H -0.000156 -0.000029 -0.000038 0.000005 0.000000 -0.000000 20 H -0.004578 0.005537 0.005421 0.000017 0.000004 0.000001 21 H -0.002281 -0.004122 -0.000034 -0.000136 0.000001 0.000002 13 14 15 16 17 18 1 C 0.000022 -0.001040 -0.000172 -0.003925 0.004704 -0.037805 2 C 0.000003 -0.010867 0.004892 -0.038972 -0.031669 0.375977 3 C -0.000122 -0.069596 -0.040493 0.354754 0.369415 -0.040589 4 C 0.004945 0.255200 0.371530 -0.038120 -0.034841 -0.007252 5 C -0.028601 -0.064620 -0.041676 -0.003180 0.004898 -0.000537 6 C -0.004016 -0.011175 0.005729 -0.000658 0.000038 -0.003577 7 H 0.004398 -0.000000 -0.000134 -0.000029 0.000012 -0.000029 8 H -0.000241 0.012054 0.000061 0.000093 -0.000028 0.003160 9 H -0.003964 0.007047 -0.004086 0.004518 -0.000133 0.000114 10 C 0.367340 -0.013248 -0.004648 -0.000092 -0.000134 -0.000024 11 H -0.029083 0.012083 -0.000089 -0.000006 0.000002 -0.000009 12 H -0.030131 -0.000098 0.005053 -0.000009 -0.000003 0.000000 13 H 0.576797 0.000374 -0.000105 -0.000006 0.000002 -0.000000 14 Br 0.000374 35.077922 -0.061069 0.007241 -0.001495 0.012510 15 H -0.000105 -0.061069 0.605145 -0.003487 -0.002847 0.000070 16 H -0.000006 0.007241 -0.003487 0.615770 -0.033412 0.005777 17 H 0.000002 -0.001495 -0.002847 -0.033412 0.579849 -0.003736 18 H -0.000000 0.012510 0.000070 0.005777 -0.003736 0.575921 19 H -0.000000 0.000040 -0.000125 -0.004526 -0.002330 -0.035054 20 H -0.000005 0.000072 -0.000069 0.004610 -0.000043 0.005549 21 H -0.000003 -0.000021 0.000013 -0.000044 -0.000150 -0.004185 19 20 21 1 C -0.032748 0.372187 0.369138 2 C 0.370159 -0.042333 -0.032917 3 C -0.033142 -0.003314 0.004844 4 C 0.004855 -0.001436 0.000154 5 C 0.000165 -0.004572 0.004294 6 C 0.004694 -0.041640 -0.031266 7 H -0.000156 -0.004578 -0.002281 8 H -0.000029 0.005537 -0.004122 9 H -0.000038 0.005421 -0.000034 10 C 0.000005 0.000017 -0.000136 11 H 0.000000 0.000004 0.000001 12 H -0.000000 0.000001 0.000002 13 H -0.000000 -0.000005 -0.000003 14 Br 0.000040 0.000072 -0.000021 15 H -0.000125 -0.000069 0.000013 16 H -0.004526 0.004610 -0.000044 17 H -0.002330 -0.000043 -0.000150 18 H -0.035054 0.005549 -0.004185 19 H 0.600395 -0.004673 -0.002071 20 H -0.004673 0.620095 -0.037161 21 H -0.002071 -0.037161 0.601399 Mulliken charges: 1 1 C -0.262252 2 C -0.265739 3 C -0.265516 4 C -0.114792 5 C -0.081261 6 C -0.263039 7 H 0.131620 8 H 0.148957 9 H 0.125692 10 C -0.451724 11 H 0.165141 12 H 0.140554 13 H 0.142395 14 Br -0.151316 15 H 0.166506 16 H 0.133702 17 H 0.151898 18 H 0.153719 19 H 0.134578 20 H 0.126330 21 H 0.134547 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001375 2 C 0.022559 3 C 0.020084 4 C 0.051715 5 C 0.044431 6 C 0.017538 10 C -0.003634 14 Br -0.151316 Electronic spatial extent (au): = 1402.6773 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4878 Y= 0.3858 Z= 0.9224 Tot= 1.7925 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.7095 YY= -62.9491 ZZ= -61.7614 XY= -0.4036 XZ= -0.0821 YZ= 0.0238 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5695 YY= 0.1909 ZZ= 1.3786 XY= -0.4036 XZ= -0.0821 YZ= 0.0238 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -45.6742 YYY= -13.7829 ZZZ= -7.7644 XYY= -13.8152 XXY= -4.4687 XXZ= -4.4533 XZZ= -17.1591 YZZ= -4.7481 YYZ= -2.6712 XYZ= -0.7208 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -840.8788 YYYY= -671.5999 ZZZZ= -257.7793 XXXY= 21.2282 XXXZ= 20.9807 YYYX= 23.4458 YYYZ= 0.9043 ZZZX= 12.9516 ZZZY= 6.4832 XXYY= -249.5128 XXZZ= -176.9788 YYZZ= -155.7256 XXYZ= 3.4149 YYXZ= 4.3112 ZZXY= 6.0351 N-N= 6.538287270921D+02 E-N=-8.076175894948D+03 KE= 2.827944252579D+03 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000140074 0.000174264 0.000162788 2 6 -0.000042457 -0.000143418 0.000255310 3 6 0.002361532 -0.007438511 -0.002135430 4 6 0.013948186 -0.033684250 -0.013770077 5 6 0.002748470 -0.006526517 -0.003211196 6 6 0.000236752 0.000276864 -0.000082341 7 1 0.000046784 0.000101349 0.000093554 8 1 -0.000142263 0.000072939 0.000115027 9 1 -0.000244159 0.000201963 -0.001602140 10 6 -0.000387069 0.000061770 -0.000494876 11 1 0.000194927 0.000111668 0.000117338 12 1 0.000057068 -0.000091618 0.000086574 13 1 0.000008805 -0.000046388 0.000063259 14 35 -0.018712386 0.052733395 0.022566791 15 1 0.001026614 -0.005378794 -0.002605201 16 1 -0.001172355 -0.001105438 0.000236740 17 1 -0.000232156 0.000340719 0.000006944 18 1 0.000066767 0.000162819 0.000064364 19 1 0.000056916 0.000092930 0.000081731 20 1 0.000082801 0.000087899 0.000064006 21 1 -0.000042850 -0.000003645 -0.000013165 ------------------------------------------------------------------- Cartesian Forces: Max 0.052733395 RMS 0.009196392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060333108 RMS 0.005466902 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 --- 0.00344 0.00450 0.00470 0.00557 0.01793 Eigenvalues --- 0.01891 0.03200 0.03629 0.03971 0.04083 Eigenvalues --- 0.04532 0.04767 0.04802 0.04910 0.05463 Eigenvalues --- 0.05515 0.05563 0.05578 0.06177 0.06610 Eigenvalues --- 0.08095 0.08131 0.08198 0.08280 0.08456 Eigenvalues --- 0.08725 0.10340 0.12087 0.13273 0.15534 Eigenvalues --- 0.16000 0.16000 0.16000 0.17405 0.17930 Eigenvalues --- 0.20849 0.21207 0.27278 0.27461 0.27807 Eigenvalues --- 0.28762 0.28773 0.29085 0.29251 0.33293 Eigenvalues --- 0.33581 0.33628 0.33891 0.33948 0.34000 Eigenvalues --- 0.34003 0.34022 0.34048 0.34126 0.34224 Eigenvalues --- 0.34303 0.34461 RFO step: Lambda=-1.74124553D-02 EMin= 3.44353736D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02486089 RMS(Int)= 0.00598042 Iteration 2 RMS(Cart)= 0.00578456 RMS(Int)= 0.00017064 Iteration 3 RMS(Cart)= 0.00000576 RMS(Int)= 0.00017059 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90289 -0.00027 0.00000 0.00000 -0.00004 2.90285 R2 2.90439 -0.00018 0.00000 0.00014 0.00009 2.90448 R3 2.07962 -0.00007 0.00000 -0.00019 -0.00019 2.07943 R4 2.07326 0.00004 0.00000 0.00012 0.00012 2.07338 R5 2.90115 -0.00033 0.00000 -0.00118 -0.00117 2.89999 R6 2.07330 0.00012 0.00000 0.00033 0.00033 2.07364 R7 2.07294 -0.00007 0.00000 -0.00020 -0.00020 2.07273 R8 2.89410 0.00480 0.00000 0.01474 0.01478 2.90888 R9 2.08043 0.00036 0.00000 0.00102 0.00102 2.08145 R10 2.06953 0.00002 0.00000 0.00007 0.00007 2.06960 R11 2.90743 0.00486 0.00000 0.01512 0.01516 2.92258 R12 3.49858 0.06033 0.00000 0.26708 0.26708 3.76566 R13 2.06560 0.00050 0.00000 0.00137 0.00137 2.06697 R14 2.90949 -0.00032 0.00000 -0.00093 -0.00094 2.90855 R15 2.08541 0.00012 0.00000 0.00035 0.00035 2.08575 R16 2.89482 0.00005 0.00000 0.00015 0.00015 2.89496 R17 2.07417 -0.00010 0.00000 -0.00027 -0.00027 2.07390 R18 2.07514 0.00015 0.00000 0.00042 0.00042 2.07557 R19 2.06822 0.00005 0.00000 0.00014 0.00014 2.06836 R20 2.07249 0.00009 0.00000 0.00024 0.00024 2.07274 R21 2.07118 -0.00006 0.00000 -0.00016 -0.00016 2.07101 A1 1.94789 0.00132 0.00000 0.00381 0.00375 1.95164 A2 1.90727 -0.00055 0.00000 -0.00310 -0.00311 1.90416 A3 1.92227 -0.00025 0.00000 0.00111 0.00115 1.92342 A4 1.90575 -0.00051 0.00000 -0.00325 -0.00326 1.90250 A5 1.92082 -0.00032 0.00000 0.00113 0.00116 1.92198 A6 1.85752 0.00024 0.00000 0.00003 0.00002 1.85754 A7 1.94424 0.00001 0.00000 -0.00172 -0.00188 1.94236 A8 1.91309 0.00033 0.00000 0.00231 0.00239 1.91548 A9 1.92679 -0.00023 0.00000 -0.00046 -0.00045 1.92634 A10 1.90473 -0.00018 0.00000 -0.00093 -0.00091 1.90382 A11 1.91041 0.00005 0.00000 0.00050 0.00057 1.91098 A12 1.86269 0.00002 0.00000 0.00039 0.00036 1.86305 A13 1.96952 -0.00032 0.00000 -0.00575 -0.00584 1.96368 A14 1.90959 -0.00074 0.00000 -0.00277 -0.00277 1.90682 A15 1.93915 -0.00001 0.00000 -0.00390 -0.00391 1.93524 A16 1.86010 0.00171 0.00000 0.01732 0.01738 1.87748 A17 1.91683 -0.00054 0.00000 -0.00467 -0.00473 1.91210 A18 1.86398 -0.00002 0.00000 0.00102 0.00101 1.86499 A19 1.95871 -0.00270 0.00000 -0.02188 -0.02239 1.93631 A20 1.90687 0.00199 0.00000 0.02204 0.02221 1.92908 A21 1.92918 -0.00089 0.00000 -0.02307 -0.02412 1.90506 A22 1.94329 0.00153 0.00000 0.01930 0.01946 1.96276 A23 1.92003 -0.00088 0.00000 -0.02259 -0.02364 1.89639 A24 1.79951 0.00131 0.00000 0.03046 0.03085 1.83035 A25 1.94667 -0.00025 0.00000 -0.00610 -0.00617 1.94051 A26 1.80677 0.00124 0.00000 0.01596 0.01601 1.82278 A27 1.98299 -0.00052 0.00000 -0.00184 -0.00188 1.98112 A28 1.87303 -0.00027 0.00000 -0.00149 -0.00149 1.87154 A29 1.96542 0.00027 0.00000 -0.00160 -0.00158 1.96384 A30 1.87702 -0.00040 0.00000 -0.00330 -0.00333 1.87369 A31 1.95682 -0.00007 0.00000 -0.00200 -0.00217 1.95464 A32 1.92266 -0.00029 0.00000 -0.00104 -0.00103 1.92163 A33 1.91594 0.00033 0.00000 0.00192 0.00201 1.91795 A34 1.90312 0.00013 0.00000 0.00035 0.00044 1.90356 A35 1.90206 -0.00008 0.00000 0.00061 0.00063 1.90270 A36 1.86060 -0.00001 0.00000 0.00028 0.00025 1.86086 A37 1.94079 0.00025 0.00000 0.00160 0.00160 1.94239 A38 1.94392 -0.00022 0.00000 -0.00167 -0.00167 1.94225 A39 1.92588 -0.00003 0.00000 0.00003 0.00003 1.92591 A40 1.88199 -0.00007 0.00000 -0.00076 -0.00076 1.88123 A41 1.88639 0.00001 0.00000 0.00084 0.00084 1.88722 A42 1.88268 0.00007 0.00000 -0.00002 -0.00003 1.88266 D1 -0.94139 0.00019 0.00000 0.00619 0.00626 -0.93514 D2 1.16845 0.00019 0.00000 0.00545 0.00550 1.17394 D3 -3.06773 0.00027 0.00000 0.00705 0.00712 -3.06062 D4 1.16820 0.00004 0.00000 0.00249 0.00250 1.17070 D5 -3.00514 0.00004 0.00000 0.00175 0.00174 -3.00341 D6 -0.95814 0.00012 0.00000 0.00335 0.00336 -0.95478 D7 -3.08035 -0.00014 0.00000 0.00136 0.00137 -3.07898 D8 -0.97051 -0.00014 0.00000 0.00062 0.00061 -0.96991 D9 1.07650 -0.00006 0.00000 0.00221 0.00222 1.07872 D10 0.95505 -0.00024 0.00000 -0.00564 -0.00572 0.94934 D11 3.07780 -0.00033 0.00000 -0.00729 -0.00736 3.07045 D12 -1.16165 -0.00031 0.00000 -0.00642 -0.00646 -1.16812 D13 -1.15543 -0.00006 0.00000 -0.00203 -0.00204 -1.15747 D14 0.96732 -0.00015 0.00000 -0.00367 -0.00368 0.96364 D15 3.01105 -0.00013 0.00000 -0.00280 -0.00279 3.00826 D16 3.09484 0.00013 0.00000 -0.00082 -0.00084 3.09400 D17 -1.06560 0.00004 0.00000 -0.00246 -0.00248 -1.06808 D18 0.97813 0.00005 0.00000 -0.00159 -0.00158 0.97655 D19 0.92748 0.00123 0.00000 0.01856 0.01861 0.94610 D20 -1.14018 -0.00021 0.00000 0.00232 0.00236 -1.13782 D21 3.08918 0.00028 0.00000 0.00512 0.00516 3.09434 D22 -1.18725 0.00093 0.00000 0.01739 0.01743 -1.16981 D23 3.02828 -0.00051 0.00000 0.00115 0.00118 3.02946 D24 0.97445 -0.00002 0.00000 0.00396 0.00398 0.97843 D25 3.06329 0.00099 0.00000 0.01718 0.01719 3.08048 D26 0.99562 -0.00046 0.00000 0.00094 0.00094 0.99656 D27 -1.05820 0.00003 0.00000 0.00374 0.00374 -1.05446 D28 -0.91550 -0.00209 0.00000 -0.03837 -0.03809 -0.95359 D29 1.24870 -0.00056 0.00000 -0.01276 -0.01270 1.23600 D30 -3.06600 0.00163 0.00000 0.02347 0.02322 -3.04277 D31 1.18083 -0.00207 0.00000 -0.03376 -0.03350 1.14733 D32 -2.93816 -0.00054 0.00000 -0.00814 -0.00811 -2.94627 D33 -0.96967 0.00166 0.00000 0.02808 0.02781 -0.94186 D34 -3.08945 -0.00144 0.00000 -0.02555 -0.02528 -3.11473 D35 -0.92524 0.00009 0.00000 0.00007 0.00010 -0.92514 D36 1.04324 0.00229 0.00000 0.03629 0.03603 1.07927 D37 0.91003 0.00209 0.00000 0.03838 0.03810 0.94814 D38 -1.09862 0.00183 0.00000 0.03412 0.03388 -1.06475 D39 -3.12895 0.00181 0.00000 0.02927 0.02901 -3.09994 D40 -1.23375 0.00034 0.00000 0.01135 0.01130 -1.22245 D41 3.04078 0.00008 0.00000 0.00709 0.00707 3.04785 D42 1.01045 0.00005 0.00000 0.00224 0.00220 1.01266 D43 3.06566 -0.00161 0.00000 -0.02340 -0.02316 3.04249 D44 1.05700 -0.00187 0.00000 -0.02766 -0.02739 1.02961 D45 -0.97333 -0.00190 0.00000 -0.03251 -0.03226 -1.00558 D46 -0.93464 -0.00118 0.00000 -0.01937 -0.01942 -0.95406 D47 -3.06855 -0.00085 0.00000 -0.01697 -0.01698 -3.08553 D48 1.19003 -0.00087 0.00000 -0.01783 -0.01787 1.17216 D49 1.03278 0.00002 0.00000 -0.00433 -0.00437 1.02842 D50 -1.10112 0.00035 0.00000 -0.00193 -0.00193 -1.10305 D51 -3.12573 0.00033 0.00000 -0.00279 -0.00282 -3.12855 D52 3.09503 -0.00049 0.00000 -0.01026 -0.01030 3.08473 D53 0.96112 -0.00016 0.00000 -0.00786 -0.00786 0.95326 D54 -1.06349 -0.00018 0.00000 -0.00872 -0.00875 -1.07224 D55 -1.17969 0.00063 0.00000 0.01215 0.01217 -1.16752 D56 0.91992 0.00055 0.00000 0.01114 0.01116 0.93108 D57 3.01040 0.00047 0.00000 0.01004 0.01006 3.02046 D58 1.05488 0.00007 0.00000 0.00063 0.00060 1.05549 D59 -3.12869 -0.00000 0.00000 -0.00038 -0.00041 -3.12910 D60 -1.03821 -0.00008 0.00000 -0.00148 -0.00151 -1.03972 D61 3.11478 -0.00036 0.00000 -0.00425 -0.00425 3.11054 D62 -1.06879 -0.00043 0.00000 -0.00526 -0.00526 -1.07405 D63 1.02169 -0.00051 0.00000 -0.00636 -0.00636 1.01533 Item Value Threshold Converged? Maximum Force 0.060333 0.000450 NO RMS Force 0.005467 0.000300 NO Maximum Displacement 0.261968 0.001800 NO RMS Displacement 0.030294 0.001200 NO Predicted change in Energy=-9.483395D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000920 0.002881 -0.000496 2 6 0 0.004548 -0.010690 1.535556 3 6 0 1.436409 -0.012666 2.087634 4 6 0 2.283133 1.147464 1.533878 5 6 0 2.278572 1.146054 -0.012680 6 6 0 0.841851 1.157794 -0.564618 7 1 0 0.878076 1.098338 -1.659868 8 1 0 0.371409 2.119053 -0.317590 9 1 0 2.726797 0.175821 -0.288307 10 6 0 3.152245 2.244113 -0.627359 11 1 0 2.745891 3.238746 -0.418604 12 1 0 4.173861 2.209319 -0.229668 13 1 0 3.210326 2.120794 -1.714781 14 35 0 1.671560 2.884429 2.295312 15 1 0 3.314488 1.036457 1.880813 16 1 0 1.934156 -0.953074 1.802881 17 1 0 1.432827 0.025987 3.182131 18 1 0 -0.525393 0.871643 1.916039 19 1 0 -0.533865 -0.889218 1.911542 20 1 0 0.404749 -0.950750 -0.370459 21 1 0 -1.030052 0.068534 -0.375190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536122 0.000000 3 C 2.535043 1.534607 0.000000 4 C 2.980147 2.556027 1.539315 0.000000 5 C 2.550114 2.984339 2.542280 1.546565 0.000000 6 C 1.536985 2.545027 2.959377 2.545798 1.539137 7 H 2.173977 3.493384 3.948396 3.489500 2.162613 8 H 2.171949 2.846848 3.385786 2.833127 2.162630 9 H 2.748306 3.282057 2.710299 2.112175 1.103733 10 C 3.918996 4.435125 3.925344 2.574672 1.531949 11 H 4.265045 4.678946 4.309019 2.898239 2.182320 12 H 4.727546 5.042582 4.219094 2.795082 2.183973 13 H 4.211464 5.038346 4.707100 3.515799 2.171505 14 Br 4.046140 3.426058 2.914032 1.992699 2.952497 15 H 3.949625 3.488756 2.161161 1.093791 2.161122 16 H 2.812568 2.164009 1.101455 2.146255 2.796644 17 H 3.490743 2.180032 1.095186 2.167365 3.489506 18 H 2.168624 1.097323 2.158730 2.847797 3.414305 19 H 2.176180 1.096843 2.163638 3.496596 3.969227 20 H 1.100387 2.162584 2.826047 3.399607 2.834749 21 H 1.097186 2.174310 3.486477 3.973138 3.498493 6 7 8 9 10 6 C 0.000000 7 H 1.097460 0.000000 8 H 1.098343 1.760761 0.000000 9 H 2.143278 2.479917 3.053663 0.000000 10 C 2.553810 2.747857 2.800829 2.138643 0.000000 11 H 2.824367 3.100131 2.627181 3.065755 1.094530 12 H 3.510013 3.760578 3.804540 2.496508 1.096845 13 H 2.803554 2.547120 3.164111 2.459990 1.095932 14 Br 3.442221 4.411710 3.017193 3.889109 3.338328 15 H 3.479769 4.298413 3.829713 2.406482 2.788491 16 H 3.354690 4.161037 4.046794 2.505145 4.196643 17 H 3.958330 4.990255 4.213738 3.706851 4.731669 18 H 2.846911 3.848146 2.710975 3.989994 4.677346 19 H 3.494885 4.324226 3.852044 4.074992 5.463624 20 H 2.162108 2.466855 3.070439 2.582211 4.221596 21 H 2.174026 2.520287 2.484358 3.759384 4.721052 11 12 13 14 15 11 H 0.000000 12 H 1.770456 0.000000 13 H 1.773581 1.772512 0.000000 14 Br 2.940249 3.618398 4.362543 0.000000 15 H 3.234300 2.562861 3.756984 2.507194 0.000000 16 H 4.813031 4.375873 4.842646 3.877870 2.422731 17 H 5.001125 4.890867 5.614933 3.002355 2.501025 18 H 4.664229 5.336331 5.357129 3.003624 3.843578 19 H 5.764240 6.028963 6.019082 4.387663 4.303369 20 H 4.799493 4.920576 4.371824 4.839395 4.181363 21 H 4.930504 5.628930 4.897660 4.728589 4.990135 16 17 18 19 20 16 H 0.000000 17 H 1.764149 0.000000 18 H 3.064601 2.480474 0.000000 19 H 2.471237 2.513936 1.760887 0.000000 20 H 2.657536 3.825162 3.068283 2.468261 0.000000 21 H 3.817617 4.326907 2.479798 2.528366 1.760004 21 21 H 0.000000 Stoichiometry C7H13Br Framework group C1[X(C7H13Br)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.419205 -0.423024 -0.615483 2 6 0 1.574458 -1.603336 -0.112554 3 6 0 0.778982 -1.223847 1.143719 4 6 0 -0.082537 0.035071 0.937809 5 6 0 0.779086 1.219329 0.440816 6 6 0 1.568751 0.840022 -0.824687 7 1 0 2.209726 1.682788 -1.113330 8 1 0 0.864222 0.683236 -1.652585 9 1 0 1.513908 1.382823 1.247992 10 6 0 -0.010786 2.520971 0.271405 11 1 0 -0.741295 2.439860 -0.539628 12 1 0 -0.555157 2.778508 1.188141 13 1 0 0.666751 3.350268 0.038433 14 35 0 -1.612265 -0.356195 -0.277795 15 1 0 -0.544298 0.313494 1.889458 16 1 0 1.479313 -1.016330 1.968144 17 1 0 0.143010 -2.054136 1.468670 18 1 0 0.875990 -1.920362 -0.897254 19 1 0 2.215740 -2.465683 0.106946 20 1 0 3.208415 -0.205873 0.119938 21 1 0 2.929991 -0.692900 -1.548264 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8242499 1.1221619 0.8553768 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 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 638.9699559601 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 161 RedAO= T EigKep= 7.36D-04 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/510027/Gau-540.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999408 0.008505 -0.014444 0.030060 Ang= 3.94 deg. 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) = -2846.30494500 A.U. after 12 cycles NFock= 12 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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046803 -0.000060117 -0.000016389 2 6 -0.000323068 -0.000140335 0.000078668 3 6 -0.002145996 0.005410410 0.002218945 4 6 0.005212398 -0.016273246 -0.007679824 5 6 -0.002082653 0.005019422 0.001964958 6 6 -0.000146288 0.000055610 -0.000327584 7 1 -0.000147556 0.000005095 -0.000154768 8 1 0.000239601 -0.000039064 0.000403577 9 1 0.000053135 0.000005185 0.001887363 10 6 0.000041558 0.000112753 -0.000080970 11 1 -0.000143197 -0.000021450 0.000470375 12 1 0.000005556 -0.000005200 -0.000033316 13 1 0.000061154 0.000096229 -0.000106727 14 35 -0.000684175 -0.000098188 -0.000607851 15 1 -0.000862727 0.004660465 0.002310638 16 1 0.001124547 0.001543768 -0.000485817 17 1 -0.000236355 -0.000356943 0.000295642 18 1 0.000361805 0.000235604 0.000001653 19 1 -0.000188229 -0.000061499 -0.000049109 20 1 -0.000113048 -0.000129564 -0.000117593 21 1 0.000020342 0.000041065 0.000028129 ------------------------------------------------------------------- Cartesian Forces: Max 0.016273246 RMS 0.002703997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004299021 RMS 0.000939777 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= -7.31D-03 DEPred=-9.48D-03 R= 7.71D-01 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0527D-01 Trust test= 7.71D-01 RLast= 3.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00344 0.00458 0.00473 0.00569 0.01799 Eigenvalues --- 0.01920 0.03245 0.03672 0.03987 0.04431 Eigenvalues --- 0.04668 0.04762 0.04826 0.04966 0.05464 Eigenvalues --- 0.05518 0.05562 0.05571 0.06261 0.06564 Eigenvalues --- 0.08077 0.08136 0.08178 0.08205 0.08310 Eigenvalues --- 0.08637 0.10165 0.12085 0.13184 0.15431 Eigenvalues --- 0.15995 0.16000 0.16000 0.17348 0.17806 Eigenvalues --- 0.20513 0.21785 0.27319 0.27499 0.28197 Eigenvalues --- 0.28773 0.28877 0.29251 0.29765 0.33297 Eigenvalues --- 0.33593 0.33629 0.33891 0.33949 0.34000 Eigenvalues --- 0.34003 0.34022 0.34048 0.34127 0.34225 Eigenvalues --- 0.34303 0.34470 RFO step: Lambda=-1.25072726D-03 EMin= 3.44323191D-03 Quartic linear search produced a step of -0.08307. Iteration 1 RMS(Cart)= 0.01511796 RMS(Int)= 0.00033264 Iteration 2 RMS(Cart)= 0.00035563 RMS(Int)= 0.00020237 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00020237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90285 0.00038 0.00000 0.00001 -0.00010 2.90275 R2 2.90448 0.00030 -0.00001 0.00007 -0.00005 2.90443 R3 2.07943 0.00011 0.00002 0.00027 0.00028 2.07971 R4 2.07338 -0.00003 -0.00001 -0.00005 -0.00006 2.07332 R5 2.89999 0.00020 0.00010 0.00041 0.00051 2.90049 R6 2.07364 0.00002 -0.00003 0.00010 0.00007 2.07371 R7 2.07273 0.00012 0.00002 0.00030 0.00032 2.07305 R8 2.90888 -0.00364 -0.00123 -0.00815 -0.00927 2.89961 R9 2.08145 -0.00068 -0.00008 -0.00171 -0.00179 2.07966 R10 2.06960 0.00028 -0.00001 0.00077 0.00076 2.07037 R11 2.92258 -0.00430 -0.00126 -0.01015 -0.01130 2.91128 R12 3.76566 -0.00011 -0.02219 0.04021 0.01803 3.78368 R13 2.06697 -0.00055 -0.00011 -0.00125 -0.00137 2.06560 R14 2.90855 0.00017 0.00008 0.00046 0.00054 2.90909 R15 2.08575 -0.00045 -0.00003 -0.00119 -0.00122 2.08453 R16 2.89496 0.00001 -0.00001 0.00005 0.00004 2.89501 R17 2.07390 0.00015 0.00002 0.00036 0.00038 2.07428 R18 2.07557 -0.00005 -0.00004 -0.00006 -0.00009 2.07547 R19 2.06836 0.00012 -0.00001 0.00035 0.00034 2.06870 R20 2.07274 -0.00001 -0.00002 0.00002 0.00000 2.07274 R21 2.07101 0.00010 0.00001 0.00024 0.00025 2.07126 A1 1.95164 -0.00124 -0.00031 -0.00098 -0.00132 1.95032 A2 1.90416 0.00059 0.00026 0.00214 0.00238 1.90655 A3 1.92342 0.00017 -0.00010 -0.00144 -0.00151 1.92191 A4 1.90250 0.00053 0.00027 0.00208 0.00232 1.90482 A5 1.92198 0.00023 -0.00010 -0.00143 -0.00149 1.92049 A6 1.85754 -0.00023 -0.00000 -0.00024 -0.00024 1.85730 A7 1.94236 0.00034 0.00016 0.00116 0.00121 1.94357 A8 1.91548 -0.00037 -0.00020 -0.00138 -0.00150 1.91398 A9 1.92634 0.00016 0.00004 0.00071 0.00072 1.92706 A10 1.90382 -0.00027 0.00008 -0.00431 -0.00423 1.89958 A11 1.91098 -0.00002 -0.00005 0.00257 0.00258 1.91356 A12 1.86305 0.00014 -0.00003 0.00119 0.00114 1.86420 A13 1.96368 -0.00021 0.00049 0.00107 0.00167 1.96535 A14 1.90682 0.00126 0.00023 0.00592 0.00609 1.91291 A15 1.93524 -0.00043 0.00032 0.00004 0.00032 1.93556 A16 1.87748 -0.00182 -0.00144 -0.01487 -0.01629 1.86119 A17 1.91210 0.00108 0.00039 0.00567 0.00597 1.91807 A18 1.86499 0.00009 -0.00008 0.00176 0.00170 1.86670 A19 1.93631 0.00291 0.00186 0.01975 0.02114 1.95745 A20 1.92908 -0.00177 -0.00184 -0.02452 -0.02633 1.90274 A21 1.90506 0.00079 0.00200 0.02818 0.02890 1.93396 A22 1.96276 -0.00241 -0.00162 -0.02836 -0.02994 1.93281 A23 1.89639 0.00099 0.00196 0.02789 0.02857 1.92496 A24 1.83035 -0.00058 -0.00256 -0.02228 -0.02421 1.80614 A25 1.94051 -0.00015 0.00051 0.00045 0.00107 1.94158 A26 1.82278 -0.00102 -0.00133 -0.01079 -0.01208 1.81070 A27 1.98112 0.00042 0.00016 -0.00320 -0.00313 1.97798 A28 1.87154 0.00049 0.00012 0.00700 0.00708 1.87862 A29 1.96384 -0.00020 0.00013 0.00015 0.00024 1.96408 A30 1.87369 0.00044 0.00028 0.00655 0.00681 1.88049 A31 1.95464 0.00033 0.00018 0.00157 0.00164 1.95629 A32 1.92163 0.00026 0.00009 0.00111 0.00117 1.92280 A33 1.91795 -0.00046 -0.00017 -0.00210 -0.00219 1.91576 A34 1.90356 -0.00007 -0.00004 0.00266 0.00268 1.90624 A35 1.90270 -0.00021 -0.00005 -0.00454 -0.00459 1.89811 A36 1.86086 0.00014 -0.00002 0.00125 0.00122 1.86208 A37 1.94239 -0.00057 -0.00013 -0.00343 -0.00357 1.93882 A38 1.94225 0.00005 0.00014 -0.00029 -0.00016 1.94209 A39 1.92591 0.00031 -0.00000 0.00250 0.00250 1.92841 A40 1.88123 0.00011 0.00006 -0.00086 -0.00080 1.88043 A41 1.88722 0.00020 -0.00007 0.00185 0.00179 1.88901 A42 1.88266 -0.00009 0.00000 0.00032 0.00032 1.88298 D1 -0.93514 -0.00010 -0.00052 -0.00525 -0.00570 -0.94084 D2 1.17394 -0.00047 -0.00046 -0.01082 -0.01123 1.16272 D3 -3.06062 -0.00043 -0.00059 -0.00978 -0.01031 -3.07092 D4 1.17070 0.00017 -0.00021 -0.00184 -0.00204 1.16866 D5 -3.00341 -0.00019 -0.00014 -0.00741 -0.00756 -3.01097 D6 -0.95478 -0.00015 -0.00028 -0.00637 -0.00664 -0.96142 D7 -3.07898 0.00034 -0.00011 -0.00170 -0.00180 -3.08079 D8 -0.96991 -0.00002 -0.00005 -0.00727 -0.00733 -0.97723 D9 1.07872 0.00002 -0.00018 -0.00623 -0.00641 1.07232 D10 0.94934 0.00017 0.00048 0.00609 0.00651 0.95585 D11 3.07045 0.00049 0.00061 0.01132 0.01187 3.08232 D12 -1.16812 0.00054 0.00054 0.01226 0.01274 -1.15537 D13 -1.15747 -0.00014 0.00017 0.00264 0.00281 -1.15466 D14 0.96364 0.00018 0.00031 0.00788 0.00817 0.97181 D15 3.00826 0.00023 0.00023 0.00881 0.00905 3.01731 D16 3.09400 -0.00030 0.00007 0.00254 0.00261 3.09661 D17 -1.06808 0.00001 0.00021 0.00777 0.00797 -1.06011 D18 0.97655 0.00007 0.00013 0.00871 0.00884 0.98539 D19 0.94610 -0.00137 -0.00155 -0.01481 -0.01624 0.92985 D20 -1.13782 0.00020 -0.00020 -0.00081 -0.00095 -1.13878 D21 3.09434 -0.00043 -0.00043 -0.00661 -0.00699 3.08735 D22 -1.16981 -0.00095 -0.00145 -0.01096 -0.01234 -1.18215 D23 3.02946 0.00062 -0.00010 0.00304 0.00295 3.03241 D24 0.97843 -0.00000 -0.00033 -0.00277 -0.00308 0.97535 D25 3.08048 -0.00095 -0.00143 -0.01138 -0.01275 3.06773 D26 0.99656 0.00062 -0.00008 0.00262 0.00254 0.99910 D27 -1.05446 -0.00001 -0.00031 -0.00319 -0.00349 -1.05796 D28 -0.95359 0.00181 0.00316 0.02468 0.02806 -0.92553 D29 1.23600 -0.00049 0.00106 -0.01571 -0.01456 1.22144 D30 -3.04277 -0.00172 -0.00193 -0.04001 -0.04228 -3.08505 D31 1.14733 0.00203 0.00278 0.02279 0.02584 1.17316 D32 -2.94627 -0.00027 0.00067 -0.01760 -0.01679 -2.96306 D33 -0.94186 -0.00150 -0.00231 -0.04190 -0.04451 -0.98636 D34 -3.11473 0.00171 0.00210 0.01969 0.02202 -3.09271 D35 -0.92514 -0.00059 -0.00001 -0.02069 -0.02061 -0.94574 D36 1.07927 -0.00182 -0.00299 -0.04499 -0.04832 1.03095 D37 0.94814 -0.00166 -0.00317 -0.02403 -0.02740 0.92074 D38 -1.06475 -0.00160 -0.00281 -0.02650 -0.02954 -1.09429 D39 -3.09994 -0.00172 -0.00241 -0.02611 -0.02877 -3.12871 D40 -1.22245 0.00024 -0.00094 0.01430 0.01327 -1.20918 D41 3.04785 0.00030 -0.00059 0.01184 0.01114 3.05899 D42 1.01266 0.00019 -0.00018 0.01222 0.01191 1.02457 D43 3.04249 0.00172 0.00192 0.04053 0.04279 3.08529 D44 1.02961 0.00178 0.00228 0.03806 0.04065 1.07026 D45 -1.00558 0.00166 0.00268 0.03845 0.04143 -0.96416 D46 -0.95406 0.00108 0.00161 0.01328 0.01478 -0.93929 D47 -3.08553 0.00058 0.00141 0.00898 0.01033 -3.07521 D48 1.17216 0.00056 0.00148 0.00853 0.00994 1.18209 D49 1.02842 0.00006 0.00036 0.00461 0.00493 1.03334 D50 -1.10305 -0.00044 0.00016 0.00032 0.00048 -1.10257 D51 -3.12855 -0.00045 0.00023 -0.00014 0.00009 -3.12846 D52 3.08473 0.00080 0.00086 0.01714 0.01795 3.10268 D53 0.95326 0.00030 0.00065 0.01284 0.01350 0.96676 D54 -1.07224 0.00029 0.00073 0.01239 0.01311 -1.05913 D55 -1.16752 -0.00006 -0.00101 0.01344 0.01240 -1.15512 D56 0.93108 -0.00027 -0.00093 0.00982 0.00887 0.93995 D57 3.02046 -0.00015 -0.00084 0.01169 0.01083 3.03129 D58 1.05549 -0.00009 -0.00005 0.01145 0.01142 1.06691 D59 -3.12910 -0.00030 0.00003 0.00783 0.00789 -3.12121 D60 -1.03972 -0.00018 0.00013 0.00970 0.00985 -1.02987 D61 3.11054 0.00068 0.00035 0.02425 0.02461 3.13514 D62 -1.07405 0.00047 0.00044 0.02063 0.02108 -1.05297 D63 1.01533 0.00059 0.00053 0.02250 0.02304 1.03837 Item Value Threshold Converged? Maximum Force 0.004299 0.000450 NO RMS Force 0.000940 0.000300 NO Maximum Displacement 0.075300 0.001800 NO RMS Displacement 0.015203 0.001200 NO Predicted change in Energy=-6.671507D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000664 0.000795 0.000580 2 6 0 0.004234 -0.005665 1.536629 3 6 0 1.435453 -0.015130 2.091032 4 6 0 2.297063 1.118374 1.519016 5 6 0 2.283803 1.137508 -0.021392 6 6 0 0.844272 1.152549 -0.566683 7 1 0 0.872407 1.097180 -1.662587 8 1 0 0.379979 2.114557 -0.311296 9 1 0 2.736435 0.170750 -0.299429 10 6 0 3.150675 2.248791 -0.621823 11 1 0 2.744912 3.237142 -0.383272 12 1 0 4.176228 2.206320 -0.235159 13 1 0 3.197839 2.151582 -1.712550 14 35 0 1.650834 2.864509 2.255465 15 1 0 3.323541 1.050186 1.888460 16 1 0 1.931823 -0.957951 1.815668 17 1 0 1.430992 0.035796 3.185429 18 1 0 -0.514998 0.885528 1.911288 19 1 0 -0.544392 -0.876016 1.917333 20 1 0 0.400082 -0.955880 -0.367330 21 1 0 -1.029850 0.070104 -0.373210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536070 0.000000 3 C 2.536272 1.534875 0.000000 4 C 2.972235 2.553594 1.534407 0.000000 5 C 2.551742 2.988429 2.551589 1.540584 0.000000 6 C 1.536959 2.543825 2.962503 2.542029 1.539422 7 H 2.174957 3.493562 3.955239 3.486072 2.164991 8 H 2.170287 2.837491 3.379464 2.831543 2.159448 9 H 2.758732 3.296537 2.727895 2.097089 1.103087 10 C 3.920690 4.431882 3.927710 2.567039 1.531971 11 H 4.261393 4.659735 4.291169 2.882437 2.179918 12 H 4.729307 5.043575 4.225855 2.791419 2.183879 13 H 4.217953 5.040833 4.718886 3.510262 2.173436 14 Br 4.001601 3.386136 2.892360 2.002238 2.926989 15 H 3.964298 3.500916 2.177340 1.093067 2.176285 16 H 2.819263 2.168020 1.100508 2.128973 2.808848 17 H 3.492009 2.180802 1.095590 2.167714 3.496392 18 H 2.167509 1.097359 2.155865 2.848821 3.410576 19 H 2.176782 1.097012 2.165891 3.494297 3.976383 20 H 1.100537 2.164408 2.828524 3.385169 2.837314 21 H 1.097154 2.173145 3.486757 3.968343 3.499061 6 7 8 9 10 6 C 0.000000 7 H 1.097662 0.000000 8 H 1.098294 1.761684 0.000000 9 H 2.148403 2.488187 3.054736 0.000000 10 C 2.554268 2.756792 2.791272 2.143312 0.000000 11 H 2.826942 3.118070 2.618832 3.067550 1.094709 12 H 3.510310 3.766029 3.798121 2.494129 1.096846 13 H 2.801849 2.553800 3.147256 2.476591 1.096065 14 Br 3.397922 4.368127 2.960703 3.868120 3.302638 15 H 3.490700 4.315114 3.825751 2.430013 2.787124 16 H 3.363417 4.176624 4.046295 2.528834 4.208344 17 H 3.958500 4.994178 4.201542 3.723792 4.727560 18 H 2.838882 3.839566 2.692837 3.996247 4.659645 19 H 3.494825 4.326274 3.842496 4.095556 5.464911 20 H 2.163913 2.473022 3.071014 2.594697 4.230892 21 H 2.172891 2.517133 2.484199 3.768352 4.720729 11 12 13 14 15 11 H 0.000000 12 H 1.770084 0.000000 13 H 1.774982 1.772830 0.000000 14 Br 2.880763 3.607497 4.318175 0.000000 15 H 3.205987 2.563880 3.767778 2.494877 0.000000 16 H 4.805752 4.388150 4.870351 3.857923 2.444339 17 H 4.970978 4.893661 5.620364 2.985762 2.508557 18 H 4.628401 5.325347 5.340435 2.953921 3.842137 19 H 5.747205 6.034755 6.028822 4.350273 4.321110 20 H 4.804156 4.927094 4.392424 4.799876 4.202321 21 H 4.927379 5.629008 4.898953 4.680246 5.002773 16 17 18 19 20 16 H 0.000000 17 H 1.764825 0.000000 18 H 3.065043 2.476360 0.000000 19 H 2.479655 2.518256 1.761800 0.000000 20 H 2.666780 3.829921 3.069243 2.473478 0.000000 21 H 3.823558 4.326758 2.479702 2.525352 1.759938 21 21 H 0.000000 Stoichiometry C7H13Br Framework group C1[X(C7H13Br)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.406508 -0.386937 -0.618671 2 6 0 1.580562 -1.579639 -0.113907 3 6 0 0.788410 -1.216297 1.149548 4 6 0 -0.071958 0.040751 0.965145 5 6 0 0.749558 1.235906 0.445418 6 6 0 1.535425 0.862493 -0.824540 7 1 0 2.159582 1.713434 -1.126518 8 1 0 0.823074 0.688018 -1.642075 9 1 0 1.481847 1.420093 1.249550 10 6 0 -0.080293 2.511438 0.268493 11 1 0 -0.824182 2.390369 -0.525458 12 1 0 -0.614864 2.769550 1.190818 13 1 0 0.566461 3.356666 0.006466 14 35 0 -1.580923 -0.378569 -0.282313 15 1 0 -0.577862 0.305207 1.897304 16 1 0 1.485641 -1.002805 1.973810 17 1 0 0.160196 -2.054189 1.471420 18 1 0 0.877256 -1.898174 -0.893711 19 1 0 2.233303 -2.436494 0.093856 20 1 0 3.197722 -0.158846 0.111492 21 1 0 2.914846 -0.649193 -1.554919 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8190446 1.1446200 0.8704870 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 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 641.5243346652 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 161 RedAO= T EigKep= 7.34D-04 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/510027/Gau-540.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999960 0.000136 0.000471 -0.008898 Ang= 1.02 deg. 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) = -2846.30569891 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0066 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099081 -0.000056487 -0.000090979 2 6 -0.000133758 -0.000037618 -0.000062368 3 6 0.000384308 0.002307695 0.000623342 4 6 -0.000011209 -0.005666889 -0.003193567 5 6 -0.000236712 0.001883171 0.001786609 6 6 -0.000106960 -0.000108397 -0.000153630 7 1 0.000164527 -0.000052548 0.000101091 8 1 0.000168773 -0.000202958 0.000030231 9 1 0.000077325 -0.000358227 -0.000268965 10 6 0.000276429 -0.000024696 -0.000439306 11 1 0.000003792 -0.000327666 0.000087583 12 1 0.000034024 -0.000052034 -0.000072903 13 1 0.000012393 -0.000054811 0.000049564 14 35 -0.000338592 0.002032948 0.001500361 15 1 -0.000822957 0.001382148 0.000559900 16 1 0.000106996 -0.000463620 -0.000135118 17 1 0.000172932 -0.000064876 -0.000278360 18 1 0.000209363 -0.000128894 -0.000047753 19 1 0.000192309 -0.000008389 0.000015641 20 1 -0.000050850 -0.000006565 -0.000003407 21 1 -0.000003054 0.000008713 -0.000007965 ------------------------------------------------------------------- Cartesian Forces: Max 0.005666889 RMS 0.001020705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002434245 RMS 0.000351149 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= -7.54D-04 DEPred=-6.67D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 8.4853D-01 4.9940D-01 Trust test= 1.13D+00 RLast= 1.66D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00344 0.00452 0.00471 0.00566 0.01798 Eigenvalues --- 0.01911 0.03096 0.03653 0.03662 0.03994 Eigenvalues --- 0.04534 0.04773 0.04810 0.04957 0.05486 Eigenvalues --- 0.05534 0.05549 0.05622 0.06549 0.06782 Eigenvalues --- 0.08086 0.08156 0.08191 0.08326 0.08562 Eigenvalues --- 0.08689 0.10272 0.12097 0.13297 0.15539 Eigenvalues --- 0.15969 0.16000 0.16004 0.17433 0.17742 Eigenvalues --- 0.20128 0.21871 0.27326 0.27568 0.28052 Eigenvalues --- 0.28763 0.28900 0.29082 0.29251 0.33336 Eigenvalues --- 0.33628 0.33693 0.33898 0.33954 0.34003 Eigenvalues --- 0.34007 0.34028 0.34048 0.34128 0.34250 Eigenvalues --- 0.34333 0.34476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.88622563D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.29970 -0.29970 Iteration 1 RMS(Cart)= 0.00547844 RMS(Int)= 0.00009831 Iteration 2 RMS(Cart)= 0.00004833 RMS(Int)= 0.00008873 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90275 0.00004 -0.00003 0.00094 0.00085 2.90361 R2 2.90443 0.00005 -0.00001 0.00077 0.00071 2.90514 R3 2.07971 -0.00001 0.00009 -0.00010 -0.00001 2.07970 R4 2.07332 0.00001 -0.00002 0.00004 0.00002 2.07334 R5 2.90049 -0.00015 0.00015 -0.00030 -0.00015 2.90034 R6 2.07371 -0.00022 0.00002 -0.00079 -0.00077 2.07294 R7 2.07305 -0.00008 0.00010 -0.00036 -0.00026 2.07279 R8 2.89961 -0.00163 -0.00278 -0.00546 -0.00819 2.89142 R9 2.07966 0.00048 -0.00054 0.00205 0.00151 2.08117 R10 2.07037 -0.00028 0.00023 -0.00113 -0.00090 2.06947 R11 2.91128 -0.00105 -0.00339 -0.00304 -0.00637 2.90492 R12 3.78368 0.00243 0.00540 0.01584 0.02124 3.80492 R13 2.06560 -0.00067 -0.00041 -0.00211 -0.00252 2.06308 R14 2.90909 -0.00010 0.00016 -0.00094 -0.00078 2.90831 R15 2.08453 0.00041 -0.00037 0.00172 0.00136 2.08589 R16 2.89501 -0.00000 0.00001 -0.00002 -0.00000 2.89500 R17 2.07428 -0.00009 0.00011 -0.00040 -0.00029 2.07399 R18 2.07547 -0.00024 -0.00003 -0.00085 -0.00087 2.07460 R19 2.06870 -0.00028 0.00010 -0.00104 -0.00094 2.06776 R20 2.07274 0.00001 0.00000 0.00004 0.00004 2.07278 R21 2.07126 -0.00004 0.00008 -0.00020 -0.00013 2.07114 A1 1.95032 -0.00036 -0.00040 0.00102 0.00061 1.95092 A2 1.90655 0.00010 0.00071 -0.00069 0.00002 1.90656 A3 1.92191 0.00012 -0.00045 0.00024 -0.00019 1.92172 A4 1.90482 0.00011 0.00070 -0.00037 0.00032 1.90514 A5 1.92049 0.00011 -0.00045 0.00006 -0.00037 1.92012 A6 1.85730 -0.00007 -0.00007 -0.00034 -0.00042 1.85688 A7 1.94357 -0.00002 0.00036 0.00145 0.00176 1.94533 A8 1.91398 0.00001 -0.00045 0.00029 -0.00013 1.91385 A9 1.92706 0.00009 0.00021 0.00031 0.00052 1.92758 A10 1.89958 -0.00006 -0.00127 -0.00080 -0.00207 1.89752 A11 1.91356 -0.00007 0.00077 -0.00206 -0.00126 1.91230 A12 1.86420 0.00005 0.00034 0.00076 0.00110 1.86529 A13 1.96535 0.00002 0.00050 -0.00064 -0.00010 1.96525 A14 1.91291 -0.00015 0.00183 -0.00313 -0.00132 1.91159 A15 1.93556 0.00015 0.00010 0.00243 0.00250 1.93806 A16 1.86119 0.00005 -0.00488 0.00298 -0.00189 1.85930 A17 1.91807 -0.00006 0.00179 -0.00074 0.00101 1.91908 A18 1.86670 -0.00002 0.00051 -0.00096 -0.00044 1.86626 A19 1.95745 0.00066 0.00634 0.00271 0.00885 1.96631 A20 1.90274 -0.00054 -0.00789 0.00078 -0.00710 1.89564 A21 1.93396 -0.00003 0.00866 -0.00092 0.00716 1.94112 A22 1.93281 0.00040 -0.00897 0.00926 0.00033 1.93314 A23 1.92496 0.00002 0.00856 0.00075 0.00874 1.93370 A24 1.80614 -0.00063 -0.00726 -0.01369 -0.02071 1.78543 A25 1.94158 -0.00015 0.00032 0.00039 0.00074 1.94232 A26 1.81070 -0.00005 -0.00362 0.00030 -0.00330 1.80740 A27 1.97798 0.00037 -0.00094 0.00666 0.00565 1.98363 A28 1.87862 -0.00006 0.00212 -0.00684 -0.00473 1.87389 A29 1.96408 0.00005 0.00007 0.00394 0.00396 1.96804 A30 1.88049 -0.00020 0.00204 -0.00591 -0.00385 1.87664 A31 1.95629 0.00007 0.00049 -0.00041 0.00004 1.95633 A32 1.92280 0.00007 0.00035 0.00019 0.00053 1.92333 A33 1.91576 -0.00003 -0.00066 0.00108 0.00046 1.91621 A34 1.90624 -0.00012 0.00080 -0.00197 -0.00114 1.90510 A35 1.89811 -0.00006 -0.00137 0.00005 -0.00132 1.89679 A36 1.86208 0.00007 0.00037 0.00113 0.00149 1.86356 A37 1.93882 -0.00024 -0.00107 -0.00117 -0.00224 1.93658 A38 1.94209 0.00005 -0.00005 0.00034 0.00029 1.94238 A39 1.92841 -0.00002 0.00075 -0.00056 0.00019 1.92860 A40 1.88043 0.00010 -0.00024 0.00088 0.00063 1.88106 A41 1.88901 0.00015 0.00054 0.00096 0.00149 1.89051 A42 1.88298 -0.00003 0.00010 -0.00037 -0.00027 1.88271 D1 -0.94084 0.00003 -0.00171 0.00419 0.00251 -0.93832 D2 1.16272 -0.00005 -0.00336 0.00432 0.00098 1.16369 D3 -3.07092 0.00007 -0.00309 0.00561 0.00255 -3.06837 D4 1.16866 0.00001 -0.00061 0.00392 0.00331 1.17197 D5 -3.01097 -0.00008 -0.00227 0.00404 0.00177 -3.00919 D6 -0.96142 0.00005 -0.00199 0.00533 0.00335 -0.95807 D7 -3.08079 0.00005 -0.00054 0.00324 0.00271 -3.07808 D8 -0.97723 -0.00003 -0.00220 0.00337 0.00117 -0.97606 D9 1.07232 0.00009 -0.00192 0.00466 0.00274 1.07506 D10 0.95585 -0.00002 0.00195 -0.00422 -0.00229 0.95356 D11 3.08232 -0.00007 0.00356 -0.00689 -0.00336 3.07896 D12 -1.15537 0.00004 0.00382 -0.00476 -0.00096 -1.15633 D13 -1.15466 0.00002 0.00084 -0.00376 -0.00291 -1.15757 D14 0.97181 -0.00003 0.00245 -0.00642 -0.00398 0.96783 D15 3.01731 0.00007 0.00271 -0.00430 -0.00158 3.01573 D16 3.09661 -0.00003 0.00078 -0.00317 -0.00238 3.09422 D17 -1.06011 -0.00008 0.00239 -0.00583 -0.00345 -1.06356 D18 0.98539 0.00003 0.00265 -0.00370 -0.00105 0.98434 D19 0.92985 -0.00009 -0.00487 -0.00340 -0.00823 0.92162 D20 -1.13878 -0.00006 -0.00029 -0.00465 -0.00492 -1.14370 D21 3.08735 -0.00003 -0.00209 -0.00300 -0.00507 3.08228 D22 -1.18215 -0.00004 -0.00370 -0.00415 -0.00781 -1.18996 D23 3.03241 -0.00002 0.00088 -0.00540 -0.00451 3.02790 D24 0.97535 0.00001 -0.00092 -0.00375 -0.00466 0.97069 D25 3.06773 -0.00003 -0.00382 -0.00346 -0.00726 3.06047 D26 0.99910 -0.00000 0.00076 -0.00471 -0.00395 0.99515 D27 -1.05796 0.00003 -0.00105 -0.00306 -0.00410 -1.06206 D28 -0.92553 0.00008 0.00841 0.00037 0.00887 -0.91666 D29 1.22144 0.00066 -0.00437 0.01455 0.01020 1.23163 D30 -3.08505 -0.00041 -0.01267 -0.00190 -0.01471 -3.09976 D31 1.17316 -0.00006 0.00774 -0.00191 0.00595 1.17911 D32 -2.96306 0.00052 -0.00503 0.01227 0.00728 -2.95578 D33 -0.98636 -0.00055 -0.01334 -0.00418 -0.01763 -1.00400 D34 -3.09271 -0.00009 0.00660 -0.00178 0.00492 -3.08779 D35 -0.94574 0.00049 -0.00618 0.01239 0.00624 -0.93950 D36 1.03095 -0.00058 -0.01448 -0.00405 -0.01866 1.01229 D37 0.92074 -0.00019 -0.00821 0.00123 -0.00707 0.91366 D38 -1.09429 -0.00003 -0.00885 0.00887 -0.00009 -1.09438 D39 -3.12871 0.00006 -0.00862 0.01248 0.00376 -3.12495 D40 -1.20918 -0.00025 0.00398 -0.00832 -0.00438 -1.21355 D41 3.05899 -0.00009 0.00334 -0.00068 0.00260 3.06158 D42 1.02457 -0.00000 0.00357 0.00293 0.00645 1.03102 D43 3.08529 0.00026 0.01282 0.00255 0.01552 3.10081 D44 1.07026 0.00043 0.01218 0.01018 0.02250 1.09276 D45 -0.96416 0.00052 0.01242 0.01380 0.02635 -0.93781 D46 -0.93929 0.00025 0.00443 0.00216 0.00653 -0.93275 D47 -3.07521 0.00020 0.00310 0.00358 0.00664 -3.06856 D48 1.18209 0.00022 0.00298 0.00329 0.00623 1.18832 D49 1.03334 0.00009 0.00148 -0.00109 0.00036 1.03371 D50 -1.10257 0.00003 0.00014 0.00032 0.00047 -1.10210 D51 -3.12846 0.00005 0.00003 0.00003 0.00006 -3.12840 D52 3.10268 -0.00017 0.00538 -0.01048 -0.00512 3.09756 D53 0.96676 -0.00023 0.00405 -0.00906 -0.00501 0.96175 D54 -1.05913 -0.00021 0.00393 -0.00935 -0.00543 -1.06456 D55 -1.15512 -0.00001 0.00372 0.00124 0.00493 -1.15019 D56 0.93995 -0.00002 0.00266 0.00179 0.00442 0.94437 D57 3.03129 -0.00003 0.00325 0.00117 0.00439 3.03568 D58 1.06691 0.00014 0.00342 0.01082 0.01427 1.08117 D59 -3.12121 0.00014 0.00236 0.01137 0.01376 -3.10745 D60 -1.02987 0.00013 0.00295 0.01075 0.01373 -1.01614 D61 3.13514 -0.00003 0.00738 0.00089 0.00827 -3.13977 D62 -1.05297 -0.00004 0.00632 0.00144 0.00776 -1.04521 D63 1.03837 -0.00005 0.00690 0.00082 0.00773 1.04610 Item Value Threshold Converged? Maximum Force 0.002434 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.024249 0.001800 NO RMS Displacement 0.005490 0.001200 NO Predicted change in Energy=-9.510692D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000833 0.000463 -0.000477 2 6 0 0.004950 -0.007997 1.536011 3 6 0 1.435450 -0.013576 2.092097 4 6 0 2.294900 1.113336 1.515432 5 6 0 2.281702 1.141073 -0.021476 6 6 0 0.842949 1.153568 -0.567725 7 1 0 0.873257 1.097608 -1.663387 8 1 0 0.378241 2.114839 -0.312306 9 1 0 2.732061 0.173037 -0.301597 10 6 0 3.153958 2.247121 -0.623769 11 1 0 2.756932 3.236527 -0.377315 12 1 0 4.181806 2.194725 -0.244429 13 1 0 3.193033 2.153688 -1.715079 14 35 0 1.645918 2.865146 2.266484 15 1 0 3.317894 1.063018 1.893374 16 1 0 1.932658 -0.957701 1.819528 17 1 0 1.432370 0.041005 3.185847 18 1 0 -0.515408 0.881538 1.911856 19 1 0 -0.540437 -0.880358 1.916363 20 1 0 0.399619 -0.955755 -0.369876 21 1 0 -1.030350 0.069724 -0.373390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536522 0.000000 3 C 2.538104 1.534794 0.000000 4 C 2.967635 2.549840 1.530074 0.000000 5 C 2.551744 2.988265 2.552753 1.537215 0.000000 6 C 1.537332 2.545030 2.964445 2.539552 1.539011 7 H 2.175553 3.494634 3.956571 3.482271 2.163673 8 H 2.170604 2.839376 3.380679 2.831469 2.157768 9 H 2.754844 3.293434 2.728699 2.092096 1.103805 10 C 3.922840 4.434688 3.929370 2.568975 1.531969 11 H 4.268417 4.664885 4.290393 2.881650 2.177933 12 H 4.729563 5.046590 4.228288 2.797665 2.184098 13 H 4.216281 5.040470 4.720246 3.510724 2.173524 14 Br 4.007157 3.388409 2.891668 2.013478 2.934520 15 H 3.966061 3.500054 2.177646 1.091736 2.178631 16 H 2.822921 2.167573 1.101309 2.124355 2.813535 17 H 3.494048 2.182175 1.095116 2.164287 3.495488 18 H 2.167510 1.096953 2.153964 2.847581 3.410125 19 H 2.177451 1.096872 2.164792 3.489227 3.975660 20 H 1.100532 2.164812 2.832306 3.380476 2.839068 21 H 1.097163 2.173408 3.487942 3.964098 3.498760 6 7 8 9 10 6 C 0.000000 7 H 1.097509 0.000000 8 H 1.097832 1.762163 0.000000 9 H 2.144996 2.482833 3.051422 0.000000 10 C 2.557296 2.757496 2.796268 2.140938 0.000000 11 H 2.835190 3.126849 2.630699 3.064526 1.094210 12 H 3.512335 3.763457 3.805009 2.488423 1.096866 13 H 2.799921 2.549380 3.145208 2.476572 1.095999 14 Br 3.406905 4.377794 2.969869 3.875848 3.318088 15 H 3.491498 4.316016 3.822683 2.439911 2.786572 16 H 3.368070 4.180589 4.049868 2.533137 4.210957 17 H 3.959106 4.994406 4.201077 3.724097 4.726943 18 H 2.840327 3.841542 2.695651 3.993420 4.664597 19 H 3.495898 4.327296 3.844755 4.091239 5.466439 20 H 2.164470 2.472611 3.071208 2.592126 4.231933 21 H 2.172955 2.518801 2.484020 3.764514 4.723578 11 12 13 14 15 11 H 0.000000 12 H 1.770107 0.000000 13 H 1.775482 1.772616 0.000000 14 Br 2.891703 3.631099 4.330425 0.000000 15 H 3.192937 2.568522 3.771748 2.486439 0.000000 16 H 4.805943 4.388208 4.874704 3.859553 2.451048 17 H 4.966079 4.895376 5.619826 2.977684 2.504037 18 H 4.636214 5.332715 5.340933 2.954960 3.837640 19 H 5.751725 6.035291 6.027571 4.351039 4.320181 20 H 4.809595 4.924043 4.391056 4.806552 4.208809 21 H 4.936817 5.630172 4.896938 4.684627 5.003207 16 17 18 19 20 16 H 0.000000 17 H 1.764803 0.000000 18 H 3.063389 2.474548 0.000000 19 H 2.476199 2.520411 1.762080 0.000000 20 H 2.672771 3.834485 3.069076 2.473111 0.000000 21 H 3.826736 4.328277 2.479226 2.526982 1.759668 21 21 H 0.000000 Stoichiometry C7H13Br Framework group C1[X(C7H13Br)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.404494 -0.408317 -0.618733 2 6 0 1.567241 -1.592074 -0.110182 3 6 0 0.775621 -1.219281 1.150752 4 6 0 -0.063291 0.046827 0.965482 5 6 0 0.762034 1.232544 0.440179 6 6 0 1.545823 0.849615 -0.827730 7 1 0 2.178333 1.694428 -1.128974 8 1 0 0.832160 0.681001 -1.644730 9 1 0 1.499317 1.410109 1.242219 10 6 0 -0.051319 2.519322 0.268161 11 1 0 -0.804776 2.404083 -0.516898 12 1 0 -0.572126 2.788214 1.195292 13 1 0 0.604382 3.354429 -0.003622 14 35 0 -1.588267 -0.369494 -0.281603 15 1 0 -0.583250 0.314697 1.887314 16 1 0 1.474438 -1.014041 1.976835 17 1 0 0.135860 -2.047748 1.472663 18 1 0 0.861441 -1.906349 -0.888888 19 1 0 2.211658 -2.453936 0.102065 20 1 0 3.198809 -0.186394 0.109954 21 1 0 2.909488 -0.678027 -1.554685 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8151763 1.1411251 0.8675040 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 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 640.7947485252 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 161 RedAO= T EigKep= 7.35D-04 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/510027/Gau-540.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999990 0.000984 -0.000242 0.004377 Ang= 0.51 deg. 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) = -2846.30580123 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0066 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000097277 -0.000050612 0.000057102 2 6 -0.000174938 0.000030516 0.000036635 3 6 0.000471621 0.000239480 -0.000267411 4 6 -0.000070146 -0.000747452 -0.000905439 5 6 0.000399272 -0.000217671 0.000759405 6 6 -0.000100603 0.000123561 0.000015001 7 1 0.000009941 -0.000016722 0.000048050 8 1 -0.000120869 0.000045516 0.000003883 9 1 0.000091097 -0.000277568 -0.000173358 10 6 -0.000108671 0.000051086 0.000169393 11 1 -0.000012631 0.000148702 0.000025530 12 1 -0.000059849 -0.000062004 0.000014261 13 1 -0.000078853 -0.000057422 0.000081452 14 35 -0.000278072 0.001042366 0.000251833 15 1 0.000025921 0.000030284 -0.000008961 16 1 -0.000113736 -0.000322776 0.000048190 17 1 0.000022131 -0.000026810 -0.000123382 18 1 -0.000053892 0.000018617 -0.000025565 19 1 0.000022821 0.000002221 -0.000041910 20 1 0.000015904 0.000024976 -0.000012922 21 1 0.000016276 0.000021715 0.000048212 ------------------------------------------------------------------- Cartesian Forces: Max 0.001042366 RMS 0.000257943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001090719 RMS 0.000150800 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= -1.02D-04 DEPred=-9.51D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 7.51D-02 DXNew= 8.4853D-01 2.2530D-01 Trust test= 1.08D+00 RLast= 7.51D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00340 0.00450 0.00469 0.00562 0.01782 Eigenvalues --- 0.01850 0.03254 0.03363 0.03661 0.04019 Eigenvalues --- 0.04528 0.04772 0.04828 0.04987 0.05497 Eigenvalues --- 0.05536 0.05553 0.05623 0.06585 0.06821 Eigenvalues --- 0.08111 0.08163 0.08203 0.08378 0.08612 Eigenvalues --- 0.08781 0.10486 0.12114 0.13357 0.15509 Eigenvalues --- 0.15962 0.16003 0.16053 0.17535 0.17803 Eigenvalues --- 0.18528 0.21668 0.27336 0.27635 0.28138 Eigenvalues --- 0.28721 0.28877 0.29185 0.29439 0.33341 Eigenvalues --- 0.33627 0.33676 0.33916 0.33953 0.34002 Eigenvalues --- 0.34015 0.34027 0.34050 0.34130 0.34247 Eigenvalues --- 0.34347 0.34585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.27465435D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.04605 0.04186 -0.08791 Iteration 1 RMS(Cart)= 0.00242678 RMS(Int)= 0.00003364 Iteration 2 RMS(Cart)= 0.00000569 RMS(Int)= 0.00003331 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90361 -0.00017 0.00003 -0.00038 -0.00037 2.90324 R2 2.90514 -0.00008 0.00003 -0.00016 -0.00015 2.90498 R3 2.07970 -0.00001 0.00002 -0.00005 -0.00003 2.07968 R4 2.07334 -0.00003 -0.00000 -0.00008 -0.00009 2.07325 R5 2.90034 0.00010 0.00004 0.00016 0.00020 2.90054 R6 2.07294 0.00003 -0.00003 0.00004 0.00001 2.07295 R7 2.07279 -0.00003 0.00002 -0.00012 -0.00010 2.07268 R8 2.89142 -0.00015 -0.00119 -0.00057 -0.00174 2.88968 R9 2.08117 0.00021 -0.00009 0.00084 0.00075 2.08192 R10 2.06947 -0.00012 0.00003 -0.00047 -0.00044 2.06903 R11 2.90492 -0.00087 -0.00129 -0.00284 -0.00411 2.90081 R12 3.80492 0.00109 0.00256 0.00550 0.00807 3.81299 R13 2.06308 0.00002 -0.00024 -0.00004 -0.00028 2.06281 R14 2.90831 0.00012 0.00001 0.00048 0.00049 2.90880 R15 2.08589 0.00033 -0.00004 0.00113 0.00108 2.08697 R16 2.89500 -0.00021 0.00000 -0.00069 -0.00069 2.89432 R17 2.07399 -0.00005 0.00002 -0.00018 -0.00016 2.07383 R18 2.07460 0.00009 -0.00005 0.00021 0.00016 2.07476 R19 2.06776 0.00014 -0.00001 0.00032 0.00030 2.06806 R20 2.07278 -0.00005 0.00000 -0.00013 -0.00013 2.07265 R21 2.07114 -0.00008 0.00002 -0.00025 -0.00023 2.07090 A1 1.95092 -0.00009 -0.00009 -0.00010 -0.00019 1.95073 A2 1.90656 0.00005 0.00021 0.00019 0.00039 1.90696 A3 1.92172 -0.00000 -0.00014 -0.00026 -0.00039 1.92132 A4 1.90514 0.00002 0.00022 -0.00019 0.00002 1.90516 A5 1.92012 0.00002 -0.00015 0.00009 -0.00005 1.92006 A6 1.85688 -0.00000 -0.00004 0.00029 0.00025 1.85714 A7 1.94533 -0.00010 0.00019 -0.00101 -0.00084 1.94449 A8 1.91385 -0.00004 -0.00014 0.00018 0.00005 1.91391 A9 1.92758 0.00005 0.00009 -0.00020 -0.00012 1.92746 A10 1.89752 0.00009 -0.00047 0.00093 0.00047 1.89798 A11 1.91230 0.00001 0.00017 -0.00011 0.00007 1.91237 A12 1.86529 -0.00001 0.00015 0.00029 0.00044 1.86574 A13 1.96525 0.00003 0.00014 -0.00024 -0.00008 1.96517 A14 1.91159 -0.00010 0.00047 -0.00141 -0.00094 1.91065 A15 1.93806 -0.00004 0.00014 -0.00021 -0.00008 1.93799 A16 1.85930 0.00017 -0.00152 0.00345 0.00194 1.86124 A17 1.91908 -0.00002 0.00057 -0.00073 -0.00018 1.91891 A18 1.86626 -0.00003 0.00013 -0.00075 -0.00062 1.86564 A19 1.96631 0.00001 0.00227 -0.00074 0.00145 1.96775 A20 1.89564 0.00024 -0.00264 0.00290 0.00028 1.89592 A21 1.94112 -0.00000 0.00287 -0.00091 0.00174 1.94287 A22 1.93314 -0.00020 -0.00262 0.00044 -0.00215 1.93099 A23 1.93370 -0.00004 0.00291 -0.00125 0.00145 1.93515 A24 1.78543 -0.00001 -0.00308 -0.00028 -0.00327 1.78216 A25 1.94232 0.00008 0.00013 -0.00115 -0.00101 1.94131 A26 1.80740 0.00012 -0.00121 0.00301 0.00180 1.80920 A27 1.98363 -0.00022 -0.00002 -0.00154 -0.00157 1.98207 A28 1.87389 -0.00006 0.00040 0.00017 0.00057 1.87446 A29 1.96804 0.00003 0.00020 -0.00080 -0.00061 1.96743 A30 1.87664 0.00007 0.00042 0.00085 0.00128 1.87791 A31 1.95633 -0.00006 0.00015 -0.00027 -0.00014 1.95619 A32 1.92333 0.00002 0.00013 -0.00026 -0.00014 1.92319 A33 1.91621 -0.00003 -0.00017 -0.00014 -0.00030 1.91591 A34 1.90510 -0.00000 0.00018 -0.00050 -0.00031 1.90479 A35 1.89679 0.00009 -0.00046 0.00112 0.00066 1.89745 A36 1.86356 -0.00001 0.00018 0.00008 0.00025 1.86381 A37 1.93658 0.00011 -0.00042 0.00084 0.00043 1.93701 A38 1.94238 -0.00010 -0.00000 -0.00059 -0.00059 1.94178 A39 1.92860 -0.00014 0.00023 -0.00108 -0.00085 1.92775 A40 1.88106 0.00001 -0.00004 0.00034 0.00030 1.88136 A41 1.89051 0.00003 0.00023 0.00023 0.00046 1.89097 A42 1.88271 0.00009 0.00002 0.00029 0.00030 1.88301 D1 -0.93832 -0.00004 -0.00039 0.00039 0.00002 -0.93831 D2 1.16369 -0.00002 -0.00094 0.00102 0.00009 1.16378 D3 -3.06837 -0.00002 -0.00079 0.00137 0.00059 -3.06778 D4 1.17197 -0.00004 -0.00003 0.00021 0.00019 1.17216 D5 -3.00919 -0.00001 -0.00058 0.00085 0.00026 -3.00893 D6 -0.95807 -0.00002 -0.00043 0.00119 0.00076 -0.95731 D7 -3.07808 -0.00001 -0.00003 0.00053 0.00050 -3.07758 D8 -0.97606 0.00002 -0.00059 0.00116 0.00057 -0.97549 D9 1.07506 0.00001 -0.00044 0.00151 0.00107 1.07613 D10 0.95356 0.00006 0.00047 0.00045 0.00091 0.95446 D11 3.07896 0.00002 0.00089 -0.00055 0.00033 3.07929 D12 -1.15633 -0.00000 0.00108 -0.00070 0.00037 -1.15596 D13 -1.15757 0.00003 0.00011 0.00041 0.00052 -1.15705 D14 0.96783 -0.00001 0.00054 -0.00059 -0.00006 0.96777 D15 3.01573 -0.00002 0.00072 -0.00074 -0.00001 3.01571 D16 3.09422 0.00001 0.00012 0.00012 0.00024 3.09446 D17 -1.06356 -0.00003 0.00054 -0.00089 -0.00035 -1.06390 D18 0.98434 -0.00005 0.00073 -0.00103 -0.00030 0.98404 D19 0.92162 0.00002 -0.00181 0.00115 -0.00064 0.92099 D20 -1.14370 -0.00014 -0.00031 -0.00208 -0.00239 -1.14608 D21 3.08228 -0.00002 -0.00085 -0.00015 -0.00099 3.08129 D22 -1.18996 0.00007 -0.00144 0.00096 -0.00048 -1.19044 D23 3.02790 -0.00009 0.00005 -0.00228 -0.00223 3.02568 D24 0.97069 0.00003 -0.00049 -0.00035 -0.00083 0.96986 D25 3.06047 0.00002 -0.00146 0.00014 -0.00131 3.05917 D26 0.99515 -0.00014 0.00004 -0.00310 -0.00305 0.99210 D27 -1.06206 -0.00002 -0.00050 -0.00117 -0.00166 -1.06372 D28 -0.91666 -0.00006 0.00288 -0.00365 -0.00073 -0.91739 D29 1.23163 -0.00014 -0.00081 -0.00150 -0.00231 1.22933 D30 -3.09976 -0.00002 -0.00439 -0.00070 -0.00515 -3.10491 D31 1.17911 -0.00006 0.00254 -0.00326 -0.00067 1.17843 D32 -2.95578 -0.00013 -0.00114 -0.00112 -0.00225 -2.95803 D33 -1.00400 -0.00001 -0.00472 -0.00032 -0.00509 -1.00909 D34 -3.08779 -0.00001 0.00216 -0.00264 -0.00044 -3.08823 D35 -0.93950 -0.00009 -0.00152 -0.00050 -0.00201 -0.94151 D36 1.01229 0.00003 -0.00511 0.00030 -0.00485 1.00743 D37 0.91366 0.00008 -0.00273 0.00356 0.00079 0.91445 D38 -1.09438 0.00005 -0.00260 0.00225 -0.00040 -1.09478 D39 -3.12495 0.00000 -0.00236 0.00015 -0.00225 -3.12720 D40 -1.21355 -0.00009 0.00097 0.00002 0.00097 -1.21258 D41 3.06158 -0.00012 0.00110 -0.00130 -0.00021 3.06137 D42 1.03102 -0.00017 0.00134 -0.00340 -0.00207 1.02895 D43 3.10081 0.00006 0.00448 0.00081 0.00534 3.10615 D44 1.09276 0.00003 0.00461 -0.00050 0.00416 1.09692 D45 -0.93781 -0.00002 0.00486 -0.00260 0.00230 -0.93550 D46 -0.93275 -0.00013 0.00160 -0.00220 -0.00062 -0.93338 D47 -3.06856 -0.00010 0.00121 -0.00135 -0.00014 -3.06870 D48 1.18832 -0.00014 0.00116 -0.00179 -0.00064 1.18768 D49 1.03371 0.00001 0.00045 0.00087 0.00132 1.03502 D50 -1.10210 0.00004 0.00006 0.00173 0.00180 -1.10030 D51 -3.12840 0.00000 0.00001 0.00129 0.00130 -3.12711 D52 3.09756 0.00009 0.00134 0.00157 0.00290 3.10046 D53 0.96175 0.00011 0.00096 0.00243 0.00338 0.96513 D54 -1.06456 0.00007 0.00090 0.00198 0.00288 -1.06167 D55 -1.15019 0.00005 0.00132 0.00470 0.00602 -1.14418 D56 0.94437 0.00007 0.00098 0.00530 0.00628 0.95065 D57 3.03568 0.00004 0.00115 0.00457 0.00572 3.04140 D58 1.08117 -0.00001 0.00166 0.00105 0.00271 1.08389 D59 -3.10745 0.00001 0.00133 0.00165 0.00298 -3.10447 D60 -1.01614 -0.00002 0.00150 0.00091 0.00242 -1.01372 D61 -3.13977 -0.00002 0.00254 0.00134 0.00388 -3.13589 D62 -1.04521 0.00001 0.00221 0.00194 0.00415 -1.04106 D63 1.04610 -0.00003 0.00238 0.00120 0.00358 1.04968 Item Value Threshold Converged? Maximum Force 0.001091 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.014188 0.001800 NO RMS Displacement 0.002429 0.001200 NO Predicted change in Energy=-1.119843D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000756 0.000284 -0.000179 2 6 0 0.005015 -0.007643 1.536116 3 6 0 1.436075 -0.013551 2.091043 4 6 0 2.295094 1.111666 1.512872 5 6 0 2.282744 1.139010 -0.021876 6 6 0 0.843498 1.152891 -0.567521 7 1 0 0.873552 1.096781 -1.663098 8 1 0 0.379059 2.114318 -0.311841 9 1 0 2.733388 0.170916 -0.303597 10 6 0 3.153579 2.247095 -0.621552 11 1 0 2.757953 3.235909 -0.369807 12 1 0 4.182302 2.191914 -0.245191 13 1 0 3.189258 2.157570 -1.713181 14 35 0 1.643934 2.868940 2.260722 15 1 0 3.317373 1.065794 1.892884 16 1 0 1.931212 -0.959637 1.819897 17 1 0 1.433873 0.042412 3.184491 18 1 0 -0.515074 0.882164 1.911703 19 1 0 -0.540195 -0.879977 1.916626 20 1 0 0.399102 -0.956139 -0.369646 21 1 0 -1.030315 0.070312 -0.372699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536326 0.000000 3 C 2.537298 1.534897 0.000000 4 C 2.965707 2.549089 1.529153 0.000000 5 C 2.551772 2.988344 2.551406 1.535041 0.000000 6 C 1.537252 2.544637 2.963055 2.537098 1.539270 7 H 2.175321 3.494149 3.955104 3.479625 2.163613 8 H 2.170376 2.838586 3.379195 2.829502 2.158547 9 H 2.756215 3.295519 2.729716 2.092049 1.104379 10 C 3.922257 4.433151 3.926642 2.565534 1.531607 11 H 4.268064 4.661742 4.285106 2.875956 2.178041 12 H 4.728768 5.045872 4.226562 2.796297 2.183299 13 H 4.214790 5.038401 4.718002 3.507259 2.172498 14 Br 4.005729 3.389076 2.894953 2.017747 2.934449 15 H 3.965978 3.500181 2.177966 1.091590 2.177642 16 H 2.822521 2.167270 1.101707 2.125317 2.814253 17 H 3.493145 2.182036 1.094882 2.163173 3.493408 18 H 2.167378 1.096957 2.154402 2.847592 3.410642 19 H 2.177152 1.096817 2.164891 3.488341 3.975309 20 H 1.100517 2.164920 2.831744 3.378532 2.838786 21 H 1.097118 2.172915 3.487139 3.962088 3.498794 6 7 8 9 10 6 C 0.000000 7 H 1.097425 0.000000 8 H 1.097915 1.762328 0.000000 9 H 2.146070 2.482833 3.052825 0.000000 10 C 2.556693 2.758000 2.794909 2.142003 0.000000 11 H 2.836053 3.130406 2.630678 3.065806 1.094371 12 H 3.511564 3.762659 3.804619 2.487408 1.096797 13 H 2.797233 2.547602 3.140517 2.478213 1.095875 14 Br 3.403599 4.373832 2.964363 3.878398 3.312586 15 H 3.490163 4.314885 3.820197 2.442617 2.782929 16 H 3.368332 4.180760 4.050023 2.535914 4.211649 17 H 3.957184 4.992472 4.198782 3.724515 4.722710 18 H 2.839993 3.841034 2.694777 3.995739 4.662556 19 H 3.495445 4.326739 3.844072 4.092689 5.464878 20 H 2.164405 2.472368 3.071066 2.592972 4.232176 21 H 2.172811 2.518626 2.483545 3.765681 4.722847 11 12 13 14 15 11 H 0.000000 12 H 1.770374 0.000000 13 H 1.775808 1.772657 0.000000 14 Br 2.880171 3.630603 4.322728 0.000000 15 H 3.184669 2.566635 3.769894 2.487376 0.000000 16 H 4.804259 4.389108 4.876710 3.864564 2.455431 17 H 4.958291 4.892540 5.616268 2.981063 2.502626 18 H 4.632289 5.332258 5.337464 2.954726 3.836890 19 H 5.748571 6.034231 6.025862 4.352378 4.320581 20 H 4.810140 4.923244 4.391497 4.806212 4.209937 21 H 4.936799 5.629283 4.894726 4.681755 5.002624 16 17 18 19 20 16 H 0.000000 17 H 1.764530 0.000000 18 H 3.063490 2.474584 0.000000 19 H 2.474581 2.520957 1.762327 0.000000 20 H 2.672353 3.834025 3.069141 2.472876 0.000000 21 H 3.826083 4.327425 2.478521 2.526712 1.759786 21 21 H 0.000000 Stoichiometry C7H13Br Framework group C1[X(C7H13Br)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.404078 -0.401498 -0.621706 2 6 0 1.572318 -1.587727 -0.110496 3 6 0 0.782826 -1.215711 1.152126 4 6 0 -0.059180 0.047354 0.967732 5 6 0 0.759139 1.234472 0.440990 6 6 0 1.540295 0.853063 -0.829315 7 1 0 2.168967 1.699798 -1.132882 8 1 0 0.825076 0.680882 -1.644319 9 1 0 1.498373 1.417056 1.240895 10 6 0 -0.062118 2.515687 0.268242 11 1 0 -0.819820 2.393281 -0.511856 12 1 0 -0.578397 2.785393 1.197585 13 1 0 0.588045 3.352591 -0.010724 14 35 0 -1.587058 -0.373226 -0.281268 15 1 0 -0.582355 0.313393 1.888102 16 1 0 1.484163 -1.009802 1.976437 17 1 0 0.145847 -2.045225 1.476058 18 1 0 0.865812 -1.905064 -0.887323 19 1 0 2.220413 -2.446879 0.101257 20 1 0 3.199583 -0.176123 0.104597 21 1 0 2.907192 -0.670226 -1.558898 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8162126 1.1411563 0.8683156 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 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 640.8412942938 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 161 RedAO= T EigKep= 7.35D-04 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/510027/Gau-540.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.000125 -0.000501 -0.001603 Ang= 0.19 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2846.30581068 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0066 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007761 -0.000011468 -0.000012234 2 6 -0.000081775 -0.000012381 0.000026603 3 6 0.000171664 -0.000036267 -0.000024078 4 6 -0.000005030 0.000002897 0.000001585 5 6 0.000085624 -0.000030550 0.000163292 6 6 -0.000082634 -0.000020505 -0.000130794 7 1 -0.000016842 0.000000368 -0.000011599 8 1 0.000009284 -0.000009956 -0.000011028 9 1 -0.000037678 0.000049438 -0.000073948 10 6 0.000037216 0.000020317 -0.000129528 11 1 0.000014974 -0.000036263 -0.000035321 12 1 0.000007887 -0.000002180 0.000000582 13 1 0.000014915 0.000019035 -0.000018669 14 35 -0.000140156 0.000225609 0.000186085 15 1 0.000090723 -0.000121960 0.000017389 16 1 -0.000049750 -0.000001810 0.000018798 17 1 -0.000004170 -0.000034195 0.000045783 18 1 -0.000020836 -0.000005714 -0.000010487 19 1 0.000000908 -0.000000331 0.000002338 20 1 0.000000866 0.000006828 0.000005502 21 1 -0.000002952 -0.000000912 -0.000010270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225609 RMS 0.000065035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000310983 RMS 0.000051408 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= -9.45D-06 DEPred=-1.12D-05 R= 8.44D-01 TightC=F SS= 1.41D+00 RLast= 2.29D-02 DXNew= 8.4853D-01 6.8737D-02 Trust test= 8.44D-01 RLast= 2.29D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00345 0.00450 0.00467 0.00561 0.01779 Eigenvalues --- 0.01953 0.03091 0.03652 0.03720 0.04029 Eigenvalues --- 0.04630 0.04775 0.04827 0.04994 0.05498 Eigenvalues --- 0.05538 0.05558 0.05632 0.06594 0.06720 Eigenvalues --- 0.08101 0.08160 0.08199 0.08314 0.08634 Eigenvalues --- 0.08799 0.10612 0.12095 0.13321 0.15092 Eigenvalues --- 0.15853 0.16013 0.16066 0.16152 0.17834 Eigenvalues --- 0.19177 0.21460 0.27333 0.27739 0.28131 Eigenvalues --- 0.28745 0.29165 0.29215 0.31039 0.33403 Eigenvalues --- 0.33629 0.33686 0.33934 0.33958 0.34003 Eigenvalues --- 0.34019 0.34026 0.34057 0.34138 0.34273 Eigenvalues --- 0.34591 0.34794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.03749859D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86825 0.17710 -0.04939 0.00405 Iteration 1 RMS(Cart)= 0.00081891 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90324 0.00005 0.00009 0.00003 0.00012 2.90336 R2 2.90498 0.00002 0.00005 0.00003 0.00008 2.90506 R3 2.07968 -0.00001 0.00000 -0.00002 -0.00002 2.07966 R4 2.07325 0.00001 0.00001 -0.00000 0.00001 2.07326 R5 2.90054 0.00010 -0.00003 0.00039 0.00035 2.90089 R6 2.07295 0.00000 -0.00004 0.00006 0.00002 2.07297 R7 2.07268 0.00000 0.00000 -0.00000 -0.00000 2.07268 R8 2.88968 0.00005 -0.00010 0.00007 -0.00003 2.88965 R9 2.08192 -0.00003 -0.00002 -0.00002 -0.00004 2.08188 R10 2.06903 0.00004 0.00001 0.00008 0.00010 2.06912 R11 2.90081 0.00022 0.00030 -0.00007 0.00023 2.90103 R12 3.81299 0.00031 -0.00017 0.00185 0.00168 3.81467 R13 2.06281 0.00010 -0.00007 0.00032 0.00024 2.06305 R14 2.90880 0.00013 -0.00010 0.00055 0.00045 2.90925 R15 2.08697 -0.00004 -0.00008 0.00004 -0.00004 2.08694 R16 2.89432 0.00011 0.00009 0.00019 0.00028 2.89460 R17 2.07383 0.00001 0.00001 0.00002 0.00002 2.07386 R18 2.07476 -0.00002 -0.00006 0.00005 -0.00001 2.07474 R19 2.06806 -0.00005 -0.00008 0.00001 -0.00008 2.06798 R20 2.07265 0.00001 0.00002 -0.00001 0.00001 2.07266 R21 2.07090 0.00002 0.00002 0.00000 0.00003 2.07093 A1 1.95073 0.00006 0.00006 0.00012 0.00017 1.95091 A2 1.90696 -0.00003 -0.00006 -0.00002 -0.00008 1.90688 A3 1.92132 -0.00001 0.00005 -0.00001 0.00004 1.92136 A4 1.90516 -0.00002 0.00000 -0.00008 -0.00008 1.90508 A5 1.92006 -0.00002 -0.00000 -0.00004 -0.00004 1.92002 A6 1.85714 0.00001 -0.00005 0.00003 -0.00002 1.85712 A7 1.94449 -0.00002 0.00019 -0.00034 -0.00016 1.94433 A8 1.91391 0.00001 -0.00001 -0.00001 -0.00002 1.91389 A9 1.92746 -0.00000 0.00004 -0.00011 -0.00007 1.92739 A10 1.89798 0.00002 -0.00014 0.00041 0.00028 1.89826 A11 1.91237 0.00000 -0.00008 0.00007 -0.00001 1.91236 A12 1.86574 -0.00001 -0.00001 0.00000 -0.00001 1.86572 A13 1.96517 0.00001 -0.00000 -0.00007 -0.00007 1.96510 A14 1.91065 -0.00004 0.00004 -0.00032 -0.00029 1.91036 A15 1.93799 -0.00000 0.00012 -0.00017 -0.00005 1.93794 A16 1.86124 0.00004 -0.00027 0.00062 0.00034 1.86158 A17 1.91891 -0.00000 0.00005 0.00023 0.00027 1.91918 A18 1.86564 -0.00001 0.00006 -0.00027 -0.00021 1.86543 A19 1.96775 -0.00004 0.00013 -0.00043 -0.00030 1.96745 A20 1.89592 -0.00008 -0.00025 -0.00024 -0.00049 1.89543 A21 1.94287 -0.00003 -0.00002 -0.00027 -0.00029 1.94258 A22 1.93099 0.00014 0.00042 0.00009 0.00051 1.93150 A23 1.93515 0.00000 0.00009 0.00012 0.00021 1.93535 A24 1.78216 0.00003 -0.00041 0.00084 0.00043 1.78259 A25 1.94131 -0.00000 0.00016 0.00017 0.00033 1.94165 A26 1.80920 -0.00001 -0.00034 0.00034 0.00001 1.80920 A27 1.98207 0.00011 0.00048 0.00048 0.00096 1.98302 A28 1.87446 -0.00001 -0.00032 -0.00048 -0.00079 1.87366 A29 1.96743 -0.00005 0.00026 -0.00022 0.00004 1.96746 A30 1.87791 -0.00005 -0.00037 -0.00034 -0.00071 1.87721 A31 1.95619 -0.00002 0.00001 -0.00017 -0.00016 1.95603 A32 1.92319 -0.00001 0.00004 -0.00010 -0.00007 1.92312 A33 1.91591 0.00002 0.00007 -0.00002 0.00004 1.91596 A34 1.90479 0.00002 -0.00002 0.00020 0.00018 1.90497 A35 1.89745 -0.00000 -0.00013 0.00017 0.00004 1.89749 A36 1.86381 -0.00001 0.00003 -0.00006 -0.00003 1.86379 A37 1.93701 0.00002 -0.00014 0.00028 0.00014 1.93715 A38 1.94178 -0.00001 0.00009 -0.00020 -0.00011 1.94168 A39 1.92775 0.00003 0.00011 -0.00002 0.00009 1.92785 A40 1.88136 0.00000 -0.00001 0.00005 0.00005 1.88141 A41 1.89097 -0.00003 -0.00000 -0.00012 -0.00012 1.89085 A42 1.88301 -0.00001 -0.00005 -0.00000 -0.00006 1.88296 D1 -0.93831 -0.00000 0.00013 -0.00033 -0.00020 -0.93850 D2 1.16378 0.00001 0.00008 -0.00004 0.00004 1.16382 D3 -3.06778 0.00001 0.00008 -0.00011 -0.00003 -3.06781 D4 1.17216 -0.00001 0.00013 -0.00038 -0.00024 1.17192 D5 -3.00893 0.00001 0.00008 -0.00009 -0.00001 -3.00894 D6 -0.95731 0.00001 0.00008 -0.00016 -0.00008 -0.95739 D7 -3.07758 -0.00002 0.00006 -0.00035 -0.00029 -3.07787 D8 -0.97549 0.00000 0.00001 -0.00006 -0.00006 -0.97555 D9 1.07613 -0.00000 0.00001 -0.00013 -0.00012 1.07601 D10 0.95446 -0.00001 -0.00025 -0.00019 -0.00044 0.95403 D11 3.07929 -0.00001 -0.00024 -0.00012 -0.00037 3.07892 D12 -1.15596 -0.00001 -0.00014 -0.00027 -0.00041 -1.15637 D13 -1.15705 -0.00001 -0.00021 -0.00018 -0.00039 -1.15744 D14 0.96777 -0.00000 -0.00021 -0.00011 -0.00032 0.96745 D15 3.01571 -0.00000 -0.00011 -0.00026 -0.00037 3.01535 D16 3.09446 0.00000 -0.00015 -0.00015 -0.00030 3.09416 D17 -1.06390 0.00001 -0.00014 -0.00008 -0.00023 -1.06413 D18 0.98404 0.00001 -0.00004 -0.00023 -0.00027 0.98376 D19 0.92099 0.00003 -0.00022 0.00086 0.00064 0.92162 D20 -1.14608 -0.00000 0.00010 0.00035 0.00044 -1.14564 D21 3.08129 0.00003 -0.00007 0.00098 0.00091 3.08219 D22 -1.19044 0.00002 -0.00024 0.00082 0.00058 -1.18986 D23 3.02568 -0.00001 0.00008 0.00030 0.00038 3.02606 D24 0.96986 0.00002 -0.00009 0.00094 0.00085 0.97071 D25 3.05917 0.00001 -0.00011 0.00054 0.00044 3.05961 D26 0.99210 -0.00002 0.00021 0.00003 0.00024 0.99234 D27 -1.06372 0.00002 0.00005 0.00066 0.00071 -1.06301 D28 -0.91739 -0.00004 0.00039 -0.00088 -0.00050 -0.91789 D29 1.22933 0.00005 0.00083 -0.00123 -0.00041 1.22892 D30 -3.10491 0.00002 0.00018 -0.00050 -0.00031 -3.10523 D31 1.17843 -0.00005 0.00025 -0.00092 -0.00067 1.17777 D32 -2.95803 0.00003 0.00069 -0.00127 -0.00057 -2.95860 D33 -1.00909 0.00000 0.00005 -0.00053 -0.00048 -1.00957 D34 -3.08823 -0.00004 0.00019 -0.00079 -0.00059 -3.08883 D35 -0.94151 0.00005 0.00063 -0.00113 -0.00050 -0.94201 D36 1.00743 0.00001 -0.00001 -0.00040 -0.00041 1.00703 D37 0.91445 0.00001 -0.00031 0.00039 0.00008 0.91453 D38 -1.09478 0.00002 0.00017 0.00069 0.00085 -1.09393 D39 -3.12720 0.00003 0.00058 0.00064 0.00123 -3.12598 D40 -1.21258 0.00005 -0.00038 0.00094 0.00056 -1.21202 D41 3.06137 0.00006 0.00010 0.00123 0.00133 3.06271 D42 1.02895 0.00007 0.00052 0.00119 0.00171 1.03066 D43 3.10615 -0.00006 -0.00017 -0.00020 -0.00037 3.10578 D44 1.09692 -0.00005 0.00031 0.00009 0.00040 1.09732 D45 -0.93550 -0.00005 0.00072 0.00005 0.00077 -0.93473 D46 -0.93338 0.00003 0.00032 0.00010 0.00042 -0.93296 D47 -3.06870 0.00004 0.00028 0.00021 0.00048 -3.06822 D48 1.18768 0.00004 0.00033 0.00007 0.00040 1.18808 D49 1.03502 0.00002 -0.00018 0.00033 0.00015 1.03518 D50 -1.10030 0.00003 -0.00022 0.00044 0.00022 -1.10008 D51 -3.12711 0.00002 -0.00017 0.00030 0.00013 -3.12697 D52 3.10046 -0.00008 -0.00069 -0.00052 -0.00121 3.09925 D53 0.96513 -0.00007 -0.00073 -0.00041 -0.00114 0.96399 D54 -1.06167 -0.00007 -0.00068 -0.00055 -0.00122 -1.06290 D55 -1.14418 -0.00001 -0.00062 -0.00041 -0.00103 -1.14521 D56 0.95065 -0.00001 -0.00066 -0.00029 -0.00095 0.94970 D57 3.04140 -0.00001 -0.00060 -0.00043 -0.00103 3.04037 D58 1.08389 0.00003 0.00024 0.00005 0.00029 1.08418 D59 -3.10447 0.00004 0.00020 0.00017 0.00037 -3.10409 D60 -1.01372 0.00003 0.00026 0.00003 0.00029 -1.01343 D61 -3.13589 -0.00004 -0.00024 -0.00088 -0.00112 -3.13701 D62 -1.04106 -0.00003 -0.00028 -0.00076 -0.00104 -1.04210 D63 1.04968 -0.00004 -0.00021 -0.00090 -0.00112 1.04856 Item Value Threshold Converged? Maximum Force 0.000311 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.004270 0.001800 NO RMS Displacement 0.000819 0.001200 YES Predicted change in Energy=-1.015905D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000731 0.000476 -0.000105 2 6 0 0.005042 -0.007664 1.536253 3 6 0 1.436361 -0.013722 2.091022 4 6 0 2.294998 1.112093 1.513494 5 6 0 2.282617 1.139734 -0.021368 6 6 0 0.843317 1.153236 -0.567552 7 1 0 0.873531 1.096852 -1.663124 8 1 0 0.378578 2.114599 -0.312212 9 1 0 2.732828 0.171519 -0.303285 10 6 0 3.154025 2.246906 -0.622277 11 1 0 2.758874 3.236185 -0.371798 12 1 0 4.182681 2.191623 -0.245731 13 1 0 3.189855 2.156192 -1.713818 14 35 0 1.642097 2.869045 2.262982 15 1 0 3.317326 1.066116 1.893732 16 1 0 1.931288 -0.959679 1.819136 17 1 0 1.434261 0.041166 3.184576 18 1 0 -0.515217 0.882012 1.911947 19 1 0 -0.540085 -0.880133 1.916568 20 1 0 0.399317 -0.955839 -0.369616 21 1 0 -1.030296 0.070312 -0.372657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536390 0.000000 3 C 2.537370 1.535083 0.000000 4 C 2.965982 2.549171 1.529136 0.000000 5 C 2.551870 2.988319 2.551235 1.535161 0.000000 6 C 1.537293 2.544875 2.963361 2.537681 1.539507 7 H 2.175318 3.494315 3.955219 3.480187 2.163960 8 H 2.170439 2.839076 3.379969 2.830351 2.158777 9 H 2.755635 3.294969 2.729074 2.092142 1.104359 10 C 3.922504 4.433783 3.927187 2.566562 1.531755 11 H 4.268887 4.663347 4.286773 2.877720 2.178240 12 H 4.728890 5.046286 4.226847 2.797071 2.183359 13 H 4.214709 5.038677 4.718058 3.508055 2.172707 14 Br 4.006138 3.388737 2.895211 2.018636 2.935820 15 H 3.966322 3.500289 2.177843 1.091718 2.177993 16 H 2.822097 2.167206 1.101684 2.125545 2.813969 17 H 3.493286 2.182205 1.094933 2.163393 3.493513 18 H 2.167428 1.096967 2.154777 2.847632 3.410572 19 H 2.177156 1.096816 2.165050 3.488428 3.975312 20 H 1.100507 2.164908 2.831569 3.378765 2.838929 21 H 1.097122 2.173003 3.487288 3.962380 3.498923 6 7 8 9 10 6 C 0.000000 7 H 1.097438 0.000000 8 H 1.097907 1.762314 0.000000 9 H 2.145660 2.482416 3.052562 0.000000 10 C 2.557045 2.758014 2.795846 2.141587 0.000000 11 H 2.836610 3.130302 2.631979 3.065543 1.094330 12 H 3.511861 3.762712 3.805464 2.487209 1.096802 13 H 2.797515 2.547573 3.141577 2.477379 1.095890 14 Br 3.404992 4.375577 2.966023 3.879700 3.316278 15 H 3.490878 4.315588 3.821223 2.443118 2.784103 16 H 3.368140 4.180227 4.050277 2.535102 4.211623 17 H 3.957825 4.992903 4.200133 3.724035 4.723876 18 H 2.840263 3.841342 2.695372 3.995228 4.663536 19 H 3.495604 4.326774 3.844454 4.092148 5.465396 20 H 2.164373 2.472161 3.071045 2.592413 4.232000 21 H 2.172818 2.518660 2.483484 3.765124 4.723179 11 12 13 14 15 11 H 0.000000 12 H 1.770376 0.000000 13 H 1.775710 1.772636 0.000000 14 Br 2.885143 3.634159 4.326505 0.000000 15 H 3.186487 2.567666 3.770800 2.488633 0.000000 16 H 4.805243 4.388980 4.875900 3.865198 2.455709 17 H 4.960901 4.893392 5.616913 2.981515 2.502545 18 H 4.634361 5.333002 5.338283 2.953901 3.837005 19 H 5.750116 6.034546 6.025896 4.351812 4.320651 20 H 4.810465 4.922977 4.390753 4.806746 4.210204 21 H 4.937668 5.629494 4.894823 4.682007 5.002996 16 17 18 19 20 16 H 0.000000 17 H 1.764413 0.000000 18 H 3.063629 2.475291 0.000000 19 H 2.474572 2.520849 1.762326 0.000000 20 H 2.671626 3.833720 3.069136 2.472821 0.000000 21 H 3.825679 4.327678 2.478625 2.526698 1.759770 21 21 H 0.000000 Stoichiometry C7H13Br Framework group C1[X(C7H13Br)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.403097 -0.406422 -0.621957 2 6 0 1.568767 -1.590585 -0.109956 3 6 0 0.780600 -1.216001 1.152961 4 6 0 -0.059114 0.048471 0.967898 5 6 0 0.761748 1.233598 0.440281 6 6 0 1.542268 0.850133 -0.830083 7 1 0 2.173034 1.695257 -1.133843 8 1 0 0.826768 0.679436 -1.645143 9 1 0 1.501967 1.414582 1.239611 10 6 0 -0.055319 2.517706 0.267823 11 1 0 -0.813337 2.398206 -0.512360 12 1 0 -0.570715 2.788774 1.197266 13 1 0 0.597578 3.352615 -0.010795 14 35 0 -1.588363 -0.371256 -0.281148 15 1 0 -0.581476 0.315917 1.888474 16 1 0 1.483013 -1.010973 1.976542 17 1 0 0.142455 -2.044218 1.478084 18 1 0 0.861407 -1.906738 -0.886504 19 1 0 2.215045 -2.451048 0.102023 20 1 0 3.199198 -0.182506 0.104127 21 1 0 2.905494 -0.676729 -1.559084 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8149617 1.1406406 0.8678441 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 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 640.6930516628 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 161 RedAO= T EigKep= 7.35D-04 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/510027/Gau-540.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.000241 -0.000063 0.000978 Ang= 0.12 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2846.30581157 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0066 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008080 -0.000001628 -0.000002147 2 6 -0.000023718 -0.000013104 0.000000878 3 6 0.000015339 -0.000034869 0.000002204 4 6 -0.000012886 0.000062024 0.000001556 5 6 0.000036324 -0.000049452 0.000011427 6 6 -0.000031872 0.000011632 -0.000010686 7 1 0.000011191 -0.000000550 0.000005505 8 1 0.000006059 -0.000002063 -0.000000965 9 1 -0.000008585 0.000014818 -0.000010532 10 6 -0.000007722 0.000009007 0.000004580 11 1 -0.000003917 0.000005801 0.000001085 12 1 0.000003042 0.000004776 0.000002331 13 1 -0.000005055 0.000001141 0.000001571 14 35 0.000004892 0.000041438 0.000003243 15 1 0.000013887 -0.000035939 -0.000017607 16 1 -0.000016590 0.000006038 -0.000001435 17 1 0.000000102 -0.000000717 0.000010750 18 1 0.000007929 -0.000013502 -0.000000538 19 1 0.000006464 -0.000003661 0.000002152 20 1 0.000000604 -0.000000342 0.000001878 21 1 -0.000003566 -0.000000849 -0.000005251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062024 RMS 0.000016255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040358 RMS 0.000009146 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= -8.95D-07 DEPred=-1.02D-06 R= 8.81D-01 TightC=F SS= 1.41D+00 RLast= 5.83D-03 DXNew= 8.4853D-01 1.7496D-02 Trust test= 8.81D-01 RLast= 5.83D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00345 0.00452 0.00480 0.00590 0.01827 Eigenvalues --- 0.01956 0.03289 0.03643 0.03723 0.04028 Eigenvalues --- 0.04499 0.04772 0.04825 0.05009 0.05496 Eigenvalues --- 0.05539 0.05559 0.05641 0.06590 0.06722 Eigenvalues --- 0.08098 0.08161 0.08181 0.08232 0.08634 Eigenvalues --- 0.08785 0.10786 0.12086 0.13305 0.14279 Eigenvalues --- 0.15864 0.16014 0.16065 0.16076 0.17904 Eigenvalues --- 0.19503 0.21234 0.27310 0.27675 0.27931 Eigenvalues --- 0.28522 0.28717 0.29165 0.31381 0.33393 Eigenvalues --- 0.33628 0.33716 0.33931 0.33962 0.34003 Eigenvalues --- 0.34023 0.34031 0.34058 0.34138 0.34293 Eigenvalues --- 0.34549 0.34861 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.74431629D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.60738 0.34700 0.06644 -0.03530 0.01447 Iteration 1 RMS(Cart)= 0.00042585 RMS(Int)= 0.00000488 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90336 0.00001 -0.00001 0.00003 0.00002 2.90337 R2 2.90506 0.00001 -0.00001 0.00001 0.00000 2.90506 R3 2.07966 -0.00000 0.00000 -0.00001 -0.00000 2.07965 R4 2.07326 0.00001 0.00000 0.00001 0.00001 2.07327 R5 2.90089 0.00001 -0.00016 0.00021 0.00005 2.90094 R6 2.07297 -0.00001 -0.00003 -0.00001 -0.00003 2.07294 R7 2.07268 -0.00000 -0.00000 0.00001 0.00000 2.07268 R8 2.88965 0.00004 0.00006 0.00011 0.00016 2.88981 R9 2.08188 -0.00001 0.00004 -0.00008 -0.00004 2.08184 R10 2.06912 0.00001 -0.00005 0.00008 0.00004 2.06916 R11 2.90103 -0.00001 0.00013 -0.00009 0.00004 2.90107 R12 3.81467 0.00004 -0.00085 0.00101 0.00016 3.81483 R13 2.06305 0.00001 -0.00012 0.00016 0.00004 2.06309 R14 2.90925 0.00001 -0.00022 0.00029 0.00007 2.90931 R15 2.08694 -0.00001 0.00001 -0.00006 -0.00004 2.08689 R16 2.89460 0.00000 -0.00008 0.00011 0.00003 2.89463 R17 2.07386 -0.00000 -0.00001 0.00001 -0.00001 2.07385 R18 2.07474 -0.00001 -0.00002 0.00000 -0.00001 2.07473 R19 2.06798 0.00001 -0.00001 0.00001 0.00001 2.06799 R20 2.07266 0.00000 0.00000 0.00001 0.00001 2.07267 R21 2.07093 -0.00000 -0.00001 0.00001 -0.00000 2.07093 A1 1.95091 0.00001 -0.00003 0.00002 -0.00001 1.95090 A2 1.90688 -0.00000 -0.00002 -0.00000 -0.00002 1.90686 A3 1.92136 0.00000 0.00002 0.00002 0.00004 1.92140 A4 1.90508 -0.00000 0.00000 -0.00000 0.00000 1.90508 A5 1.92002 -0.00000 0.00003 -0.00004 -0.00001 1.92001 A6 1.85712 0.00000 -0.00001 0.00001 -0.00000 1.85712 A7 1.94433 -0.00001 0.00012 -0.00015 -0.00003 1.94430 A8 1.91389 0.00000 0.00002 0.00001 0.00003 1.91392 A9 1.92739 0.00001 0.00003 -0.00002 0.00002 1.92740 A10 1.89826 0.00000 -0.00011 0.00013 0.00002 1.89828 A11 1.91236 -0.00000 -0.00006 0.00002 -0.00005 1.91232 A12 1.86572 -0.00000 -0.00001 0.00002 0.00001 1.86573 A13 1.96510 0.00001 0.00000 0.00018 0.00018 1.96528 A14 1.91036 -0.00001 0.00004 -0.00025 -0.00021 1.91016 A15 1.93794 0.00000 0.00007 -0.00005 0.00002 1.93796 A16 1.86158 0.00000 -0.00003 0.00001 -0.00002 1.86156 A17 1.91918 -0.00000 -0.00016 0.00020 0.00004 1.91922 A18 1.86543 0.00000 0.00008 -0.00011 -0.00003 1.86540 A19 1.96745 -0.00001 -0.00007 0.00013 0.00007 1.96753 A20 1.89543 0.00003 0.00041 -0.00017 0.00024 1.89567 A21 1.94258 -0.00000 -0.00024 -0.00004 -0.00024 1.94234 A22 1.93150 -0.00001 0.00034 -0.00030 0.00004 1.93154 A23 1.93535 -0.00000 -0.00038 0.00012 -0.00023 1.93513 A24 1.78259 0.00000 -0.00010 0.00025 0.00013 1.78272 A25 1.94165 0.00001 -0.00008 0.00020 0.00011 1.94176 A26 1.80920 0.00001 0.00002 0.00011 0.00013 1.80933 A27 1.98302 -0.00002 -0.00014 0.00008 -0.00006 1.98296 A28 1.87366 -0.00001 0.00009 -0.00015 -0.00006 1.87360 A29 1.96746 0.00000 0.00009 -0.00021 -0.00012 1.96734 A30 1.87721 0.00001 0.00004 -0.00002 0.00002 1.87722 A31 1.95603 -0.00001 0.00004 -0.00004 0.00001 1.95604 A32 1.92312 0.00001 0.00003 -0.00001 0.00002 1.92314 A33 1.91596 0.00001 0.00004 0.00002 0.00006 1.91602 A34 1.90497 -0.00001 -0.00012 0.00002 -0.00010 1.90487 A35 1.89749 0.00000 -0.00001 0.00001 0.00000 1.89749 A36 1.86379 0.00000 0.00001 0.00001 0.00002 1.86381 A37 1.93715 -0.00000 -0.00007 0.00007 -0.00000 1.93715 A38 1.94168 0.00000 0.00008 -0.00005 0.00002 1.94170 A39 1.92785 -0.00000 -0.00003 0.00002 -0.00001 1.92784 A40 1.88141 -0.00000 -0.00001 0.00000 -0.00001 1.88140 A41 1.89085 0.00000 0.00003 -0.00005 -0.00002 1.89082 A42 1.88296 0.00000 -0.00000 0.00002 0.00002 1.88297 D1 -0.93850 0.00000 0.00021 -0.00031 -0.00010 -0.93861 D2 1.16382 -0.00000 0.00016 -0.00024 -0.00007 1.16374 D3 -3.06781 0.00000 0.00019 -0.00022 -0.00003 -3.06785 D4 1.17192 0.00000 0.00019 -0.00030 -0.00012 1.17180 D5 -3.00894 -0.00000 0.00014 -0.00023 -0.00009 -3.00903 D6 -0.95739 0.00000 0.00016 -0.00021 -0.00005 -0.95744 D7 -3.07787 0.00000 0.00017 -0.00029 -0.00011 -3.07798 D8 -0.97555 -0.00000 0.00013 -0.00021 -0.00008 -0.97563 D9 1.07601 0.00000 0.00015 -0.00019 -0.00004 1.07596 D10 0.95403 0.00000 -0.00001 0.00020 0.00019 0.95421 D11 3.07892 -0.00001 -0.00011 0.00019 0.00007 3.07900 D12 -1.15637 0.00000 -0.00006 0.00020 0.00014 -1.15623 D13 -1.15744 0.00000 0.00003 0.00019 0.00021 -1.15723 D14 0.96745 -0.00001 -0.00007 0.00017 0.00010 0.96756 D15 3.01535 0.00000 -0.00002 0.00019 0.00017 3.01551 D16 3.09416 0.00001 0.00002 0.00020 0.00022 3.09438 D17 -1.06413 -0.00000 -0.00008 0.00019 0.00011 -1.06402 D18 0.98376 0.00000 -0.00003 0.00021 0.00018 0.98394 D19 0.92162 -0.00001 -0.00016 -0.00006 -0.00022 0.92140 D20 -1.14564 -0.00001 -0.00015 -0.00002 -0.00017 -1.14581 D21 3.08219 -0.00000 -0.00032 0.00030 -0.00002 3.08218 D22 -1.18986 -0.00000 -0.00019 -0.00006 -0.00026 -1.19012 D23 3.02606 -0.00000 -0.00018 -0.00002 -0.00021 3.02585 D24 0.97071 0.00000 -0.00035 0.00030 -0.00005 0.97065 D25 3.05961 -0.00000 -0.00008 -0.00017 -0.00025 3.05935 D26 0.99234 -0.00000 -0.00008 -0.00013 -0.00021 0.99214 D27 -1.06301 0.00000 -0.00024 0.00019 -0.00005 -1.06306 D28 -0.91789 0.00000 0.00001 0.00051 0.00052 -0.91738 D29 1.22892 0.00000 0.00069 0.00010 0.00079 1.22971 D30 -3.10523 0.00002 0.00066 0.00028 0.00095 -3.10427 D31 1.17777 -0.00001 0.00004 0.00032 0.00035 1.17812 D32 -2.95860 -0.00001 0.00072 -0.00009 0.00063 -2.95798 D33 -1.00957 0.00001 0.00070 0.00009 0.00079 -1.00878 D34 -3.08883 -0.00000 0.00004 0.00030 0.00033 -3.08850 D35 -0.94201 -0.00001 0.00072 -0.00011 0.00060 -0.94141 D36 1.00703 0.00001 0.00069 0.00007 0.00077 1.00779 D37 0.91453 0.00001 0.00018 -0.00068 -0.00049 0.91404 D38 -1.09393 0.00001 0.00011 -0.00066 -0.00054 -1.09447 D39 -3.12598 0.00000 0.00012 -0.00073 -0.00061 -3.12659 D40 -1.21202 -0.00002 -0.00055 -0.00034 -0.00088 -1.21290 D41 3.06271 -0.00002 -0.00062 -0.00032 -0.00094 3.06177 D42 1.03066 -0.00002 -0.00061 -0.00039 -0.00100 1.02965 D43 3.10578 -0.00001 -0.00039 -0.00053 -0.00093 3.10485 D44 1.09732 -0.00001 -0.00047 -0.00051 -0.00099 1.09634 D45 -0.93473 -0.00002 -0.00046 -0.00059 -0.00106 -0.93579 D46 -0.93296 -0.00001 -0.00021 0.00031 0.00010 -0.93286 D47 -3.06822 -0.00001 -0.00019 0.00034 0.00014 -3.06807 D48 1.18808 -0.00001 -0.00014 0.00032 0.00018 1.18826 D49 1.03518 -0.00000 -0.00018 0.00046 0.00028 1.03546 D50 -1.10008 0.00000 -0.00016 0.00049 0.00032 -1.09976 D51 -3.12697 0.00000 -0.00011 0.00047 0.00036 -3.12662 D52 3.09925 0.00000 -0.00003 0.00021 0.00019 3.09944 D53 0.96399 0.00000 -0.00001 0.00024 0.00023 0.96422 D54 -1.06290 0.00001 0.00005 0.00022 0.00027 -1.06263 D55 -1.14521 0.00000 0.00005 -0.00016 -0.00011 -1.14531 D56 0.94970 0.00000 0.00005 -0.00015 -0.00010 0.94960 D57 3.04037 0.00000 0.00008 -0.00015 -0.00007 3.04030 D58 1.08418 0.00000 -0.00011 -0.00000 -0.00011 1.08407 D59 -3.10409 0.00000 -0.00011 0.00001 -0.00010 -3.10420 D60 -1.01343 0.00000 -0.00008 0.00001 -0.00007 -1.01350 D61 -3.13701 -0.00001 0.00008 -0.00032 -0.00025 -3.13726 D62 -1.04210 -0.00001 0.00007 -0.00031 -0.00024 -1.04234 D63 1.04856 -0.00000 0.00010 -0.00031 -0.00021 1.04835 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003033 0.001800 NO RMS Displacement 0.000426 0.001200 YES Predicted change in Energy=-8.550239D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000667 0.000309 -0.000160 2 6 0 0.004857 -0.007627 1.536209 3 6 0 1.436130 -0.013578 2.091174 4 6 0 2.295170 1.111969 1.513498 5 6 0 2.282650 1.139710 -0.021382 6 6 0 0.843330 1.153105 -0.567612 7 1 0 0.873681 1.096643 -1.663172 8 1 0 0.378552 2.114470 -0.312380 9 1 0 2.732961 0.171637 -0.303537 10 6 0 3.153794 2.247156 -0.622209 11 1 0 2.758371 3.236319 -0.371687 12 1 0 4.182467 2.192141 -0.245653 13 1 0 3.189643 2.156524 -1.713756 14 35 0 1.643702 2.869435 2.263262 15 1 0 3.317605 1.065118 1.893402 16 1 0 1.930856 -0.959681 1.819527 17 1 0 1.433906 0.041473 3.184740 18 1 0 -0.515496 0.882048 1.911728 19 1 0 -0.540248 -0.880092 1.916566 20 1 0 0.399580 -0.956004 -0.369458 21 1 0 -1.030174 0.069955 -0.372931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536399 0.000000 3 C 2.537372 1.535111 0.000000 4 C 2.966111 2.549420 1.529221 0.000000 5 C 2.551906 2.988447 2.551384 1.535181 0.000000 6 C 1.537294 2.544877 2.963394 2.537824 1.539542 7 H 2.175326 3.494325 3.955256 3.480243 2.163914 8 H 2.170476 2.839053 3.379961 2.830594 2.158802 9 H 2.755742 3.295353 2.729600 2.092248 1.104336 10 C 3.922485 4.433804 3.927306 2.566540 1.531770 11 H 4.268734 4.663164 4.286705 2.877732 2.178255 12 H 4.728954 5.046428 4.227094 2.797012 2.183395 13 H 4.214707 5.038718 4.718225 3.508040 2.172712 14 Br 4.007357 3.389971 2.895594 2.018723 2.935949 15 H 3.966147 3.500381 2.177762 1.091740 2.177864 16 H 2.821989 2.167060 1.101661 2.125585 2.814275 17 H 3.493320 2.182257 1.094953 2.163513 3.493666 18 H 2.167448 1.096951 2.154806 2.848033 3.410707 19 H 2.177175 1.096817 2.165041 3.488605 3.975424 20 H 1.100505 2.164900 2.831486 3.378653 2.838860 21 H 1.097129 2.173044 3.487326 3.962615 3.498966 6 7 8 9 10 6 C 0.000000 7 H 1.097433 0.000000 8 H 1.097900 1.762317 0.000000 9 H 2.145628 2.482169 3.052527 0.000000 10 C 2.556985 2.757933 2.795634 2.141595 0.000000 11 H 2.836468 3.130208 2.631654 3.065545 1.094333 12 H 3.511850 3.762650 3.805293 2.487339 1.096809 13 H 2.797441 2.547466 3.141314 2.477308 1.095890 14 Br 3.405911 4.376368 2.967239 3.879826 3.315652 15 H 3.490898 4.315434 3.821603 2.442674 2.784304 16 H 3.368235 4.180344 4.050318 2.535873 4.212060 17 H 3.957859 4.992943 4.200111 3.724589 4.723972 18 H 2.840248 3.841325 2.695338 3.995567 4.663480 19 H 3.495614 4.326801 3.844450 4.092540 5.465437 20 H 2.164375 2.472211 3.071076 2.592409 4.231998 21 H 2.172816 2.518625 2.483589 3.765147 4.723127 11 12 13 14 15 11 H 0.000000 12 H 1.770380 0.000000 13 H 1.775698 1.772652 0.000000 14 Br 2.884449 3.633003 4.326066 0.000000 15 H 3.187081 2.567825 3.770826 2.488836 0.000000 16 H 4.805478 4.389613 4.876409 3.865422 2.455268 17 H 4.960788 4.893624 5.617056 2.981695 2.502743 18 H 4.634090 5.333057 5.338209 2.955574 3.837514 19 H 5.749942 6.034720 6.025974 4.353021 4.320579 20 H 4.810351 4.923046 4.390833 4.807602 4.209553 21 H 4.937503 5.629520 4.894735 4.683611 5.002978 16 17 18 19 20 16 H 0.000000 17 H 1.764391 0.000000 18 H 3.063512 2.475336 0.000000 19 H 2.474289 2.520879 1.762320 0.000000 20 H 2.671418 3.833682 3.069138 2.472842 0.000000 21 H 3.825535 4.327762 2.478721 2.526740 1.759772 21 21 H 0.000000 Stoichiometry C7H13Br Framework group C1[X(C7H13Br)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.404025 -0.405249 -0.621534 2 6 0 1.570052 -1.590093 -0.110500 3 6 0 0.781088 -1.216464 1.152237 4 6 0 -0.059063 0.047897 0.967702 5 6 0 0.761350 1.233580 0.440579 6 6 0 1.542616 0.850916 -0.829611 7 1 0 2.173057 1.696506 -1.132732 8 1 0 0.827553 0.680175 -1.645036 9 1 0 1.501192 1.414969 1.240135 10 6 0 -0.056478 2.517195 0.267924 11 1 0 -0.814011 2.397336 -0.512680 12 1 0 -0.572547 2.787781 1.197142 13 1 0 0.596020 3.352567 -0.010236 14 35 0 -1.588705 -0.371468 -0.281126 15 1 0 -0.581063 0.314835 1.888655 16 1 0 1.483166 -1.011681 1.976134 17 1 0 0.143169 -2.045143 1.476693 18 1 0 0.863247 -1.906277 -0.887518 19 1 0 2.216664 -2.450311 0.101453 20 1 0 3.199578 -0.181212 0.105112 21 1 0 2.907126 -0.674853 -1.558495 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8154246 1.1401708 0.8675512 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 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 640.6484751956 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 161 RedAO= T EigKep= 7.35D-04 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/510027/Gau-540.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000144 0.000033 -0.000170 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2846.30581161 A.U. after 6 cycles NFock= 6 Conv=0.69D-08 -V/T= 2.0066 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002027 0.000005958 0.000000798 2 6 0.000002907 0.000006464 0.000000190 3 6 0.000003837 -0.000009411 -0.000007007 4 6 -0.000004953 0.000017302 0.000005300 5 6 0.000005939 -0.000014019 0.000004597 6 6 -0.000008205 0.000004454 0.000007761 7 1 0.000004625 0.000001516 0.000002930 8 1 -0.000002013 0.000002013 0.000004125 9 1 -0.000000806 0.000002654 0.000000983 10 6 -0.000000089 0.000004040 -0.000000340 11 1 -0.000000906 -0.000000951 0.000000360 12 1 -0.000000713 0.000004482 0.000000069 13 1 -0.000002548 -0.000001859 0.000000659 14 35 -0.000011197 -0.000017302 -0.000008947 15 1 -0.000001046 -0.000008793 -0.000006407 16 1 0.000004608 -0.000000115 -0.000003772 17 1 0.000002752 0.000004711 -0.000004058 18 1 0.000000029 0.000002355 0.000000659 19 1 0.000005400 -0.000001186 0.000002347 20 1 0.000000910 -0.000000556 0.000000218 21 1 -0.000000558 -0.000001757 -0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017302 RMS 0.000005439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016560 RMS 0.000004259 Search for a local minimum. Step number 7 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 7 DE= -4.07D-08 DEPred=-8.55D-08 R= 4.77D-01 Trust test= 4.77D-01 RLast= 3.51D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00339 0.00457 0.00501 0.00769 0.01867 Eigenvalues --- 0.01957 0.03113 0.03690 0.03810 0.04086 Eigenvalues --- 0.04433 0.04765 0.04827 0.05127 0.05497 Eigenvalues --- 0.05537 0.05560 0.05685 0.06551 0.06852 Eigenvalues --- 0.08107 0.08126 0.08163 0.08279 0.08666 Eigenvalues --- 0.08766 0.10757 0.12087 0.13265 0.13325 Eigenvalues --- 0.15833 0.15986 0.16065 0.16157 0.17876 Eigenvalues --- 0.19775 0.21985 0.27251 0.27606 0.27774 Eigenvalues --- 0.28460 0.29141 0.29824 0.31438 0.33394 Eigenvalues --- 0.33629 0.33720 0.33936 0.33952 0.34001 Eigenvalues --- 0.34021 0.34047 0.34125 0.34138 0.34369 Eigenvalues --- 0.34585 0.34890 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-2.97077435D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.68191 0.35059 -0.02920 -0.01085 0.00585 RFO-DIIS coefs: 0.00170 Iteration 1 RMS(Cart)= 0.00015488 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90337 -0.00000 -0.00001 0.00001 0.00001 2.90338 R2 2.90506 -0.00001 -0.00000 -0.00000 -0.00000 2.90506 R3 2.07965 0.00000 -0.00000 0.00000 0.00000 2.07965 R4 2.07327 0.00000 -0.00000 0.00001 0.00000 2.07328 R5 2.90094 -0.00001 -0.00000 -0.00001 -0.00001 2.90093 R6 2.07294 0.00000 0.00002 -0.00001 0.00000 2.07294 R7 2.07268 -0.00000 0.00000 -0.00000 -0.00000 2.07268 R8 2.88981 -0.00002 0.00002 -0.00004 -0.00002 2.88979 R9 2.08184 0.00000 0.00001 -0.00001 -0.00000 2.08183 R10 2.06916 -0.00000 -0.00000 0.00000 -0.00000 2.06916 R11 2.90107 -0.00002 0.00005 -0.00008 -0.00003 2.90104 R12 3.81483 -0.00001 -0.00016 0.00005 -0.00012 3.81472 R13 2.06309 -0.00000 0.00002 -0.00002 -0.00000 2.06309 R14 2.90931 -0.00000 0.00000 -0.00001 -0.00001 2.90930 R15 2.08689 -0.00000 0.00001 -0.00002 -0.00001 2.08688 R16 2.89463 -0.00000 -0.00000 0.00000 0.00000 2.89463 R17 2.07385 -0.00000 0.00000 -0.00001 -0.00001 2.07384 R18 2.07473 0.00000 0.00001 -0.00001 0.00000 2.07473 R19 2.06799 -0.00000 0.00000 -0.00001 -0.00000 2.06799 R20 2.07267 0.00000 -0.00000 0.00001 0.00000 2.07267 R21 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A1 1.95090 -0.00000 0.00001 -0.00001 0.00000 1.95090 A2 1.90686 0.00000 0.00000 -0.00002 -0.00002 1.90684 A3 1.92140 0.00000 -0.00001 0.00003 0.00002 1.92142 A4 1.90508 0.00000 -0.00001 0.00000 -0.00001 1.90507 A5 1.92001 0.00000 0.00001 0.00001 0.00001 1.92002 A6 1.85712 -0.00000 0.00001 -0.00001 -0.00000 1.85711 A7 1.94430 0.00000 -0.00001 0.00001 -0.00001 1.94429 A8 1.91392 -0.00000 -0.00001 0.00001 0.00000 1.91392 A9 1.92740 0.00000 -0.00001 0.00003 0.00002 1.92743 A10 1.89828 0.00000 0.00003 -0.00003 -0.00000 1.89828 A11 1.91232 -0.00000 0.00002 -0.00004 -0.00002 1.91229 A12 1.86573 0.00000 -0.00001 0.00002 0.00001 1.86574 A13 1.96528 -0.00001 -0.00006 0.00001 -0.00005 1.96523 A14 1.91016 0.00001 0.00005 -0.00001 0.00004 1.91020 A15 1.93796 -0.00000 -0.00003 0.00002 -0.00000 1.93795 A16 1.86156 -0.00000 0.00007 -0.00005 0.00001 1.86157 A17 1.91922 -0.00000 -0.00002 -0.00001 -0.00004 1.91918 A18 1.86540 0.00000 0.00000 0.00004 0.00004 1.86544 A19 1.96753 0.00001 -0.00013 0.00006 -0.00007 1.96746 A20 1.89567 -0.00001 0.00001 -0.00003 -0.00003 1.89564 A21 1.94234 -0.00000 -0.00003 0.00001 -0.00001 1.94232 A22 1.93154 -0.00000 0.00005 -0.00006 -0.00001 1.93152 A23 1.93513 -0.00000 -0.00003 0.00001 -0.00002 1.93511 A24 1.78272 0.00001 0.00016 0.00000 0.00016 1.78288 A25 1.94176 -0.00001 -0.00004 -0.00004 -0.00007 1.94169 A26 1.80933 -0.00000 0.00001 0.00002 0.00003 1.80936 A27 1.98296 0.00001 0.00001 -0.00000 0.00001 1.98297 A28 1.87360 0.00001 0.00002 0.00002 0.00004 1.87364 A29 1.96734 -0.00000 0.00001 -0.00002 -0.00001 1.96733 A30 1.87722 -0.00000 -0.00001 0.00003 0.00002 1.87725 A31 1.95604 0.00000 -0.00001 -0.00000 -0.00001 1.95603 A32 1.92314 0.00000 -0.00001 0.00004 0.00002 1.92316 A33 1.91602 -0.00000 -0.00002 0.00003 0.00001 1.91603 A34 1.90487 -0.00000 0.00004 -0.00008 -0.00004 1.90483 A35 1.89749 -0.00000 0.00002 -0.00002 -0.00000 1.89749 A36 1.86381 0.00000 -0.00002 0.00004 0.00002 1.86382 A37 1.93715 -0.00000 0.00003 -0.00003 -0.00000 1.93714 A38 1.94170 0.00000 -0.00002 0.00004 0.00002 1.94172 A39 1.92784 -0.00001 -0.00000 -0.00002 -0.00002 1.92781 A40 1.88140 -0.00000 0.00000 -0.00001 -0.00001 1.88139 A41 1.89082 0.00000 -0.00001 0.00001 0.00000 1.89083 A42 1.88297 0.00000 -0.00001 0.00001 0.00001 1.88298 D1 -0.93861 -0.00000 0.00002 0.00005 0.00006 -0.93854 D2 1.16374 -0.00000 0.00004 0.00002 0.00005 1.16380 D3 -3.06785 0.00000 0.00001 0.00007 0.00008 -3.06777 D4 1.17180 -0.00000 0.00001 0.00003 0.00004 1.17184 D5 -3.00903 -0.00000 0.00003 0.00000 0.00003 -3.00900 D6 -0.95744 0.00000 0.00000 0.00006 0.00006 -0.95738 D7 -3.07798 -0.00000 0.00001 0.00002 0.00003 -3.07795 D8 -0.97563 -0.00000 0.00003 -0.00001 0.00002 -0.97560 D9 1.07596 0.00000 0.00000 0.00005 0.00005 1.07602 D10 0.95421 0.00000 -0.00006 0.00004 -0.00002 0.95419 D11 3.07900 -0.00000 -0.00003 -0.00004 -0.00007 3.07893 D12 -1.15623 0.00000 -0.00007 0.00005 -0.00002 -1.15625 D13 -1.15723 0.00000 -0.00006 0.00007 0.00000 -1.15722 D14 0.96756 -0.00000 -0.00003 -0.00001 -0.00004 0.96752 D15 3.01551 0.00000 -0.00007 0.00008 0.00001 3.01552 D16 3.09438 0.00000 -0.00007 0.00007 0.00001 3.09439 D17 -1.06402 -0.00000 -0.00003 -0.00000 -0.00003 -1.06406 D18 0.98394 0.00000 -0.00007 0.00008 0.00001 0.98395 D19 0.92140 0.00000 0.00018 -0.00011 0.00007 0.92147 D20 -1.14581 0.00000 0.00010 -0.00004 0.00006 -1.14575 D21 3.08218 -0.00000 0.00008 -0.00010 -0.00002 3.08216 D22 -1.19012 0.00000 0.00018 -0.00010 0.00008 -1.19004 D23 3.02585 0.00000 0.00010 -0.00004 0.00006 3.02592 D24 0.97065 -0.00000 0.00008 -0.00009 -0.00001 0.97064 D25 3.05935 0.00000 0.00017 -0.00009 0.00008 3.05943 D26 0.99214 0.00000 0.00009 -0.00002 0.00007 0.99220 D27 -1.06306 -0.00000 0.00007 -0.00008 -0.00001 -1.06307 D28 -0.91738 -0.00001 -0.00030 0.00005 -0.00025 -0.91762 D29 1.22971 -0.00001 -0.00032 -0.00000 -0.00033 1.22938 D30 -3.10427 -0.00000 -0.00015 -0.00001 -0.00016 -3.10443 D31 1.17812 -0.00000 -0.00023 0.00001 -0.00021 1.17791 D32 -2.95798 -0.00000 -0.00025 -0.00004 -0.00029 -2.95827 D33 -1.00878 0.00000 -0.00007 -0.00005 -0.00012 -1.00890 D34 -3.08850 -0.00000 -0.00020 0.00003 -0.00018 -3.08867 D35 -0.94141 -0.00000 -0.00023 -0.00003 -0.00026 -0.94167 D36 1.00779 0.00000 -0.00005 -0.00004 -0.00009 1.00770 D37 0.91404 0.00000 0.00026 0.00001 0.00028 0.91432 D38 -1.09447 -0.00000 0.00025 -0.00001 0.00024 -1.09423 D39 -3.12659 -0.00000 0.00025 -0.00005 0.00020 -3.12639 D40 -1.21290 0.00001 0.00031 0.00005 0.00037 -1.21254 D41 3.06177 0.00001 0.00030 0.00003 0.00033 3.06211 D42 1.02965 0.00001 0.00030 -0.00001 0.00029 1.02994 D43 3.10485 0.00000 0.00011 0.00008 0.00019 3.10504 D44 1.09634 -0.00000 0.00010 0.00006 0.00016 1.09649 D45 -0.93579 -0.00000 0.00010 0.00002 0.00011 -0.93567 D46 -0.93286 0.00000 -0.00009 -0.00005 -0.00014 -0.93300 D47 -3.06807 -0.00000 -0.00010 -0.00004 -0.00014 -3.06821 D48 1.18826 0.00000 -0.00011 -0.00003 -0.00014 1.18812 D49 1.03546 0.00000 -0.00009 -0.00003 -0.00012 1.03533 D50 -1.09976 -0.00000 -0.00009 -0.00002 -0.00012 -1.09988 D51 -3.12662 -0.00000 -0.00011 -0.00001 -0.00012 -3.12673 D52 3.09944 -0.00000 -0.00008 0.00000 -0.00008 3.09936 D53 0.96422 -0.00000 -0.00009 0.00001 -0.00007 0.96415 D54 -1.06263 -0.00000 -0.00010 0.00002 -0.00007 -1.06270 D55 -1.14531 0.00000 -0.00004 -0.00008 -0.00012 -1.14543 D56 0.94960 0.00000 -0.00003 -0.00009 -0.00011 0.94949 D57 3.04030 0.00000 -0.00004 -0.00006 -0.00011 3.04019 D58 1.08407 -0.00000 -0.00007 -0.00015 -0.00023 1.08384 D59 -3.10420 -0.00000 -0.00006 -0.00016 -0.00022 -3.10442 D60 -1.01350 -0.00000 -0.00008 -0.00013 -0.00021 -1.01372 D61 -3.13726 -0.00000 -0.00005 -0.00012 -0.00017 -3.13742 D62 -1.04234 0.00000 -0.00004 -0.00012 -0.00016 -1.04250 D63 1.04835 0.00000 -0.00006 -0.00010 -0.00015 1.04820 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001033 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-1.462611D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5364 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5373 -DE/DX = 0.0 ! ! R3 R(1,20) 1.1005 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0971 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5351 -DE/DX = 0.0 ! ! R6 R(2,18) 1.097 -DE/DX = 0.0 ! ! R7 R(2,19) 1.0968 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5292 -DE/DX = 0.0 ! ! R9 R(3,16) 1.1017 -DE/DX = 0.0 ! ! R10 R(3,17) 1.095 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5352 -DE/DX = 0.0 ! ! R12 R(4,14) 2.0187 -DE/DX = 0.0 ! ! R13 R(4,15) 1.0917 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5395 -DE/DX = 0.0 ! ! R15 R(5,9) 1.1043 -DE/DX = 0.0 ! ! R16 R(5,10) 1.5318 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0974 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0979 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0943 -DE/DX = 0.0 ! ! R20 R(10,12) 1.0968 -DE/DX = 0.0 ! ! R21 R(10,13) 1.0959 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.7783 -DE/DX = 0.0 ! ! A2 A(2,1,20) 109.2547 -DE/DX = 0.0 ! ! A3 A(2,1,21) 110.0881 -DE/DX = 0.0 ! ! A4 A(6,1,20) 109.1531 -DE/DX = 0.0 ! ! A5 A(6,1,21) 110.0083 -DE/DX = 0.0 ! ! A6 A(20,1,21) 106.4049 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.4002 -DE/DX = 0.0 ! ! A8 A(1,2,18) 109.6594 -DE/DX = 0.0 ! ! A9 A(1,2,19) 110.4321 -DE/DX = 0.0 ! ! A10 A(3,2,18) 108.7635 -DE/DX = 0.0 ! ! A11 A(3,2,19) 109.5676 -DE/DX = 0.0 ! ! A12 A(18,2,19) 106.8986 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.6024 -DE/DX = 0.0 ! ! A14 A(2,3,16) 109.4439 -DE/DX = 0.0 ! ! A15 A(2,3,17) 111.0368 -DE/DX = 0.0 ! ! A16 A(4,3,16) 106.6595 -DE/DX = 0.0 ! ! A17 A(4,3,17) 109.9631 -DE/DX = 0.0 ! ! A18 A(16,3,17) 106.8794 -DE/DX = 0.0 ! ! A19 A(3,4,5) 112.7309 -DE/DX = 0.0 ! ! A20 A(3,4,14) 108.6138 -DE/DX = 0.0 ! ! A21 A(3,4,15) 111.2877 -DE/DX = 0.0 ! ! A22 A(5,4,14) 110.669 -DE/DX = 0.0 ! ! A23 A(5,4,15) 110.8747 -DE/DX = 0.0 ! ! A24 A(14,4,15) 102.1426 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.2546 -DE/DX = 0.0 ! ! A26 A(4,5,9) 103.6672 -DE/DX = 0.0 ! ! A27 A(4,5,10) 113.6153 -DE/DX = 0.0 ! ! A28 A(6,5,9) 107.3494 -DE/DX = 0.0 ! ! A29 A(6,5,10) 112.7205 -DE/DX = 0.0 ! ! A30 A(9,5,10) 107.557 -DE/DX = 0.0 ! ! A31 A(1,6,5) 112.0728 -DE/DX = 0.0 ! ! A32 A(1,6,7) 110.1877 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.7796 -DE/DX = 0.0 ! ! A34 A(5,6,7) 109.1408 -DE/DX = 0.0 ! ! A35 A(5,6,8) 108.7181 -DE/DX = 0.0 ! ! A36 A(7,6,8) 106.7882 -DE/DX = 0.0 ! ! A37 A(5,10,11) 110.9903 -DE/DX = 0.0 ! ! A38 A(5,10,12) 111.2512 -DE/DX = 0.0 ! ! A39 A(5,10,13) 110.4568 -DE/DX = 0.0 ! ! A40 A(11,10,12) 107.7963 -DE/DX = 0.0 ! ! A41 A(11,10,13) 108.3363 -DE/DX = 0.0 ! ! A42 A(12,10,13) 107.8864 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -53.7782 -DE/DX = 0.0 ! ! D2 D(6,1,2,18) 66.6776 -DE/DX = 0.0 ! ! D3 D(6,1,2,19) -175.7748 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) 67.1393 -DE/DX = 0.0 ! ! D5 D(20,1,2,18) -172.4048 -DE/DX = 0.0 ! ! D6 D(20,1,2,19) -54.8572 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -176.3553 -DE/DX = 0.0 ! ! D8 D(21,1,2,18) -55.8994 -DE/DX = 0.0 ! ! D9 D(21,1,2,19) 61.6482 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 54.6724 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 176.4135 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -66.2471 -DE/DX = 0.0 ! ! D13 D(20,1,6,5) -66.3042 -DE/DX = 0.0 ! ! D14 D(20,1,6,7) 55.4368 -DE/DX = 0.0 ! ! D15 D(20,1,6,8) 172.7763 -DE/DX = 0.0 ! ! D16 D(21,1,6,5) 177.295 -DE/DX = 0.0 ! ! D17 D(21,1,6,7) -60.9639 -DE/DX = 0.0 ! ! D18 D(21,1,6,8) 56.3755 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 52.7926 -DE/DX = 0.0 ! ! D20 D(1,2,3,16) -65.6501 -DE/DX = 0.0 ! ! D21 D(1,2,3,17) 176.5957 -DE/DX = 0.0 ! ! D22 D(18,2,3,4) -68.1887 -DE/DX = 0.0 ! ! D23 D(18,2,3,16) 173.3686 -DE/DX = 0.0 ! ! D24 D(18,2,3,17) 55.6144 -DE/DX = 0.0 ! ! D25 D(19,2,3,4) 175.2879 -DE/DX = 0.0 ! ! D26 D(19,2,3,16) 56.8452 -DE/DX = 0.0 ! ! D27 D(19,2,3,17) -60.909 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -52.5618 -DE/DX = 0.0 ! ! D29 D(2,3,4,14) 70.4572 -DE/DX = 0.0 ! ! D30 D(2,3,4,15) -177.8617 -DE/DX = 0.0 ! ! D31 D(16,3,4,5) 67.5013 -DE/DX = 0.0 ! ! D32 D(16,3,4,14) -169.4796 -DE/DX = 0.0 ! ! D33 D(16,3,4,15) -57.7986 -DE/DX = 0.0 ! ! D34 D(17,3,4,5) -176.9579 -DE/DX = 0.0 ! ! D35 D(17,3,4,14) -53.9389 -DE/DX = 0.0 ! ! D36 D(17,3,4,15) 57.7422 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 52.3707 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -62.7084 -DE/DX = 0.0 ! ! D39 D(3,4,5,10) -179.1404 -DE/DX = 0.0 ! ! D40 D(14,4,5,6) -69.4943 -DE/DX = 0.0 ! ! D41 D(14,4,5,9) 175.4266 -DE/DX = 0.0 ! ! D42 D(14,4,5,10) 58.9947 -DE/DX = 0.0 ! ! D43 D(15,4,5,6) 177.8946 -DE/DX = 0.0 ! ! D44 D(15,4,5,9) 62.8154 -DE/DX = 0.0 ! ! D45 D(15,4,5,10) -53.6165 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -53.4488 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) -175.7877 -DE/DX = 0.0 ! ! D48 D(4,5,6,8) 68.0821 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 59.3272 -DE/DX = 0.0 ! ! D50 D(9,5,6,7) -63.0116 -DE/DX = 0.0 ! ! D51 D(9,5,6,8) -179.1419 -DE/DX = 0.0 ! ! D52 D(10,5,6,1) 177.5848 -DE/DX = 0.0 ! ! D53 D(10,5,6,7) 55.2459 -DE/DX = 0.0 ! ! D54 D(10,5,6,8) -60.8843 -DE/DX = 0.0 ! ! D55 D(4,5,10,11) -65.6217 -DE/DX = 0.0 ! ! D56 D(4,5,10,12) 54.4082 -DE/DX = 0.0 ! ! D57 D(4,5,10,13) 174.1961 -DE/DX = 0.0 ! ! D58 D(6,5,10,11) 62.1127 -DE/DX = 0.0 ! ! D59 D(6,5,10,12) -177.8575 -DE/DX = 0.0 ! ! D60 D(6,5,10,13) -58.0695 -DE/DX = 0.0 ! ! D61 D(9,5,10,11) -179.7516 -DE/DX = 0.0 ! ! D62 D(9,5,10,12) -59.7217 -DE/DX = 0.0 ! ! D63 D(9,5,10,13) 60.0663 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000667 0.000309 -0.000160 2 6 0 0.004857 -0.007627 1.536209 3 6 0 1.436130 -0.013578 2.091174 4 6 0 2.295170 1.111969 1.513498 5 6 0 2.282650 1.139710 -0.021382 6 6 0 0.843330 1.153105 -0.567612 7 1 0 0.873681 1.096643 -1.663172 8 1 0 0.378552 2.114470 -0.312380 9 1 0 2.732961 0.171637 -0.303537 10 6 0 3.153794 2.247156 -0.622209 11 1 0 2.758371 3.236319 -0.371687 12 1 0 4.182467 2.192141 -0.245653 13 1 0 3.189643 2.156524 -1.713756 14 35 0 1.643702 2.869435 2.263262 15 1 0 3.317605 1.065118 1.893402 16 1 0 1.930856 -0.959681 1.819527 17 1 0 1.433906 0.041473 3.184740 18 1 0 -0.515496 0.882048 1.911728 19 1 0 -0.540248 -0.880092 1.916566 20 1 0 0.399580 -0.956004 -0.369458 21 1 0 -1.030174 0.069955 -0.372931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536399 0.000000 3 C 2.537372 1.535111 0.000000 4 C 2.966111 2.549420 1.529221 0.000000 5 C 2.551906 2.988447 2.551384 1.535181 0.000000 6 C 1.537294 2.544877 2.963394 2.537824 1.539542 7 H 2.175326 3.494325 3.955256 3.480243 2.163914 8 H 2.170476 2.839053 3.379961 2.830594 2.158802 9 H 2.755742 3.295353 2.729600 2.092248 1.104336 10 C 3.922485 4.433804 3.927306 2.566540 1.531770 11 H 4.268734 4.663164 4.286705 2.877732 2.178255 12 H 4.728954 5.046428 4.227094 2.797012 2.183395 13 H 4.214707 5.038718 4.718225 3.508040 2.172712 14 Br 4.007357 3.389971 2.895594 2.018723 2.935949 15 H 3.966147 3.500381 2.177762 1.091740 2.177864 16 H 2.821989 2.167060 1.101661 2.125585 2.814275 17 H 3.493320 2.182257 1.094953 2.163513 3.493666 18 H 2.167448 1.096951 2.154806 2.848033 3.410707 19 H 2.177175 1.096817 2.165041 3.488605 3.975424 20 H 1.100505 2.164900 2.831486 3.378653 2.838860 21 H 1.097129 2.173044 3.487326 3.962615 3.498966 6 7 8 9 10 6 C 0.000000 7 H 1.097433 0.000000 8 H 1.097900 1.762317 0.000000 9 H 2.145628 2.482169 3.052527 0.000000 10 C 2.556985 2.757933 2.795634 2.141595 0.000000 11 H 2.836468 3.130208 2.631654 3.065545 1.094333 12 H 3.511850 3.762650 3.805293 2.487339 1.096809 13 H 2.797441 2.547466 3.141314 2.477308 1.095890 14 Br 3.405911 4.376368 2.967239 3.879826 3.315652 15 H 3.490898 4.315434 3.821603 2.442674 2.784304 16 H 3.368235 4.180344 4.050318 2.535873 4.212060 17 H 3.957859 4.992943 4.200111 3.724589 4.723972 18 H 2.840248 3.841325 2.695338 3.995567 4.663480 19 H 3.495614 4.326801 3.844450 4.092540 5.465437 20 H 2.164375 2.472211 3.071076 2.592409 4.231998 21 H 2.172816 2.518625 2.483589 3.765147 4.723127 11 12 13 14 15 11 H 0.000000 12 H 1.770380 0.000000 13 H 1.775698 1.772652 0.000000 14 Br 2.884449 3.633003 4.326066 0.000000 15 H 3.187081 2.567825 3.770826 2.488836 0.000000 16 H 4.805478 4.389613 4.876409 3.865422 2.455268 17 H 4.960788 4.893624 5.617056 2.981695 2.502743 18 H 4.634090 5.333057 5.338209 2.955574 3.837514 19 H 5.749942 6.034720 6.025974 4.353021 4.320579 20 H 4.810351 4.923046 4.390833 4.807602 4.209553 21 H 4.937503 5.629520 4.894735 4.683611 5.002978 16 17 18 19 20 16 H 0.000000 17 H 1.764391 0.000000 18 H 3.063512 2.475336 0.000000 19 H 2.474289 2.520879 1.762320 0.000000 20 H 2.671418 3.833682 3.069138 2.472842 0.000000 21 H 3.825535 4.327762 2.478721 2.526740 1.759772 21 21 H 0.000000 Stoichiometry C7H13Br Framework group C1[X(C7H13Br)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.404025 -0.405249 -0.621534 2 6 0 1.570052 -1.590093 -0.110500 3 6 0 0.781088 -1.216464 1.152237 4 6 0 -0.059063 0.047897 0.967702 5 6 0 0.761350 1.233580 0.440579 6 6 0 1.542616 0.850916 -0.829611 7 1 0 2.173057 1.696506 -1.132732 8 1 0 0.827553 0.680175 -1.645036 9 1 0 1.501192 1.414969 1.240135 10 6 0 -0.056478 2.517195 0.267924 11 1 0 -0.814011 2.397336 -0.512680 12 1 0 -0.572547 2.787781 1.197142 13 1 0 0.596020 3.352567 -0.010236 14 35 0 -1.588705 -0.371468 -0.281126 15 1 0 -0.581063 0.314835 1.888655 16 1 0 1.483166 -1.011681 1.976134 17 1 0 0.143169 -2.045143 1.476693 18 1 0 0.863247 -1.906277 -0.887518 19 1 0 2.216664 -2.450311 0.101453 20 1 0 3.199578 -0.181212 0.105112 21 1 0 2.907126 -0.674853 -1.558495 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8154246 1.1401708 0.8675512 ********************************************************************** 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 -- -482.88618 -61.84795 -56.36790 -56.36437 -56.36432 Alpha occ. eigenvalues -- -10.24234 -10.19989 -10.19281 -10.18205 -10.18142 Alpha occ. eigenvalues -- -10.18015 -10.17484 -8.55814 -6.51099 -6.49939 Alpha occ. eigenvalues -- -6.49924 -2.62671 -2.62351 -2.62339 -2.61414 Alpha occ. eigenvalues -- -2.61414 -0.85066 -0.77207 -0.76644 -0.71779 Alpha occ. eigenvalues -- -0.67475 -0.61209 -0.59208 -0.53968 -0.48599 Alpha occ. eigenvalues -- -0.45599 -0.44468 -0.43597 -0.41734 -0.39255 Alpha occ. eigenvalues -- -0.38464 -0.37365 -0.36066 -0.34259 -0.33607 Alpha occ. eigenvalues -- -0.31714 -0.31067 -0.30758 -0.26374 -0.26117 Alpha virt. eigenvalues -- 0.00541 0.07558 0.10886 0.11924 0.13104 Alpha virt. eigenvalues -- 0.14983 0.15308 0.16035 0.16697 0.17016 Alpha virt. eigenvalues -- 0.17854 0.18385 0.18730 0.19208 0.20170 Alpha virt. eigenvalues -- 0.23821 0.24788 0.25822 0.26363 0.26720 Alpha virt. eigenvalues -- 0.28060 0.33437 0.43714 0.44376 0.46269 Alpha virt. eigenvalues -- 0.47643 0.47815 0.51529 0.51824 0.52318 Alpha virt. eigenvalues -- 0.53572 0.54738 0.56200 0.56810 0.61636 Alpha virt. eigenvalues -- 0.64109 0.65429 0.66509 0.68981 0.69768 Alpha virt. eigenvalues -- 0.70951 0.73508 0.74591 0.76355 0.79809 Alpha virt. eigenvalues -- 0.81868 0.83996 0.85938 0.87772 0.88641 Alpha virt. eigenvalues -- 0.89647 0.90798 0.91883 0.92710 0.92935 Alpha virt. eigenvalues -- 0.94313 0.95886 0.96964 0.97103 0.99441 Alpha virt. eigenvalues -- 1.00094 1.02566 1.09108 1.16222 1.21543 Alpha virt. eigenvalues -- 1.34819 1.39199 1.40327 1.43804 1.47220 Alpha virt. eigenvalues -- 1.52383 1.60795 1.61591 1.69061 1.70268 Alpha virt. eigenvalues -- 1.72560 1.75330 1.80934 1.85930 1.88872 Alpha virt. eigenvalues -- 1.89465 1.91522 1.94845 1.97778 1.99138 Alpha virt. eigenvalues -- 2.01371 2.04442 2.06392 2.10651 2.15439 Alpha virt. eigenvalues -- 2.18851 2.19964 2.24633 2.29474 2.30842 Alpha virt. eigenvalues -- 2.37168 2.38306 2.39747 2.42173 2.44886 Alpha virt. eigenvalues -- 2.52417 2.61190 2.63068 2.70781 2.72117 Alpha virt. eigenvalues -- 2.78489 2.80108 4.11120 4.22579 4.25935 Alpha virt. eigenvalues -- 4.32949 4.54782 4.56098 4.61713 8.69414 Alpha virt. eigenvalues -- 74.03386 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.998379 0.381650 -0.045642 -0.012352 -0.033671 0.371692 2 C 0.381650 5.006397 0.378672 -0.037993 -0.017863 -0.040013 3 C -0.045642 0.378672 5.071253 0.353335 -0.035863 -0.015965 4 C -0.012352 -0.037993 0.353335 5.066258 0.353534 -0.041894 5 C -0.033671 -0.017863 -0.035863 0.353534 4.945535 0.384405 6 C 0.371692 -0.040013 -0.015965 -0.041894 0.384405 5.040897 7 H -0.031825 0.004668 0.000030 0.005531 -0.034933 0.366351 8 H -0.036446 -0.003943 -0.000305 -0.008964 -0.039613 0.372651 9 H -0.002981 -0.001068 -0.003101 -0.048399 0.364397 -0.047889 10 C 0.004080 0.000199 0.004443 -0.045880 0.377781 -0.045859 11 H 0.000069 -0.000014 0.000111 -0.007966 -0.031614 -0.005193 12 H -0.000166 0.000004 0.000026 -0.003461 -0.029849 0.004681 13 H 0.000032 0.000003 -0.000135 0.004965 -0.029055 -0.004178 14 Br -0.000744 -0.011109 -0.053095 0.248713 -0.049763 -0.011233 15 H -0.000090 0.004610 -0.040013 0.365434 -0.041377 0.005382 16 H -0.003796 -0.039140 0.355915 -0.037522 -0.003534 -0.000584 17 H 0.004639 -0.031306 0.369397 -0.033144 0.004732 0.000027 18 H -0.037307 0.376470 -0.040137 -0.006749 -0.000648 -0.003517 19 H -0.032710 0.369262 -0.033518 0.004851 0.000173 0.004666 20 H 0.372184 -0.042548 -0.003440 -0.001360 -0.004788 -0.041768 21 H 0.369458 -0.032758 0.004846 0.000139 0.004304 -0.031138 7 8 9 10 11 12 1 C -0.031825 -0.036446 -0.002981 0.004080 0.000069 -0.000166 2 C 0.004668 -0.003943 -0.001068 0.000199 -0.000014 0.000004 3 C 0.000030 -0.000305 -0.003101 0.004443 0.000111 0.000026 4 C 0.005531 -0.008964 -0.048399 -0.045880 -0.007966 -0.003461 5 C -0.034933 -0.039613 0.364397 0.377781 -0.031614 -0.029849 6 C 0.366351 0.372651 -0.047889 -0.045859 -0.005193 0.004681 7 H 0.605338 -0.035060 -0.004729 -0.003924 -0.000259 -0.000037 8 H -0.035060 0.575864 0.006247 -0.003980 0.003936 -0.000023 9 H -0.004729 0.006247 0.639139 -0.043100 0.005318 -0.003000 10 C -0.003924 -0.003980 -0.043100 5.115077 0.375264 0.366721 11 H -0.000259 0.003936 0.005318 0.375264 0.536147 -0.029168 12 H -0.000037 -0.000023 -0.003000 0.366721 -0.029168 0.579480 13 H 0.004501 -0.000223 -0.003613 0.366759 -0.028329 -0.030291 14 Br 0.000092 0.012212 0.005316 -0.012310 0.012727 -0.000011 15 H -0.000144 0.000068 -0.003188 -0.004377 -0.000091 0.004806 16 H -0.000027 0.000089 0.004232 -0.000069 -0.000008 -0.000007 17 H 0.000011 -0.000026 -0.000102 -0.000131 0.000002 -0.000003 18 H -0.000027 0.003127 0.000112 -0.000023 -0.000010 0.000000 19 H -0.000154 -0.000026 -0.000035 0.000005 -0.000000 -0.000000 20 H -0.004563 0.005481 0.005390 0.000017 0.000004 0.000001 21 H -0.002312 -0.004067 -0.000037 -0.000135 0.000001 0.000002 13 14 15 16 17 18 1 C 0.000032 -0.000744 -0.000090 -0.003796 0.004639 -0.037307 2 C 0.000003 -0.011109 0.004610 -0.039140 -0.031306 0.376470 3 C -0.000135 -0.053095 -0.040013 0.355915 0.369397 -0.040137 4 C 0.004965 0.248713 0.365434 -0.037522 -0.033144 -0.006749 5 C -0.029055 -0.049763 -0.041377 -0.003534 0.004732 -0.000648 6 C -0.004178 -0.011233 0.005382 -0.000584 0.000027 -0.003517 7 H 0.004501 0.000092 -0.000144 -0.000027 0.000011 -0.000027 8 H -0.000223 0.012212 0.000068 0.000089 -0.000026 0.003127 9 H -0.003613 0.005316 -0.003188 0.004232 -0.000102 0.000112 10 C 0.366759 -0.012310 -0.004377 -0.000069 -0.000131 -0.000023 11 H -0.028329 0.012727 -0.000091 -0.000008 0.000002 -0.000010 12 H -0.030291 -0.000011 0.004806 -0.000007 -0.000003 0.000000 13 H 0.577014 0.000332 -0.000105 -0.000003 0.000002 -0.000000 14 Br 0.000332 35.066250 -0.044100 0.005492 -0.001035 0.012694 15 H -0.000105 -0.044100 0.587852 -0.002772 -0.002969 0.000074 16 H -0.000003 0.005492 -0.002772 0.610023 -0.032927 0.005692 17 H 0.000002 -0.001035 -0.002969 -0.032927 0.572475 -0.003839 18 H -0.000000 0.012694 0.000074 0.005692 -0.003839 0.569657 19 H -0.000000 0.000112 -0.000136 -0.004424 -0.002197 -0.034407 20 H -0.000004 0.000051 -0.000054 0.004550 -0.000042 0.005491 21 H -0.000003 -0.000019 0.000013 -0.000049 -0.000149 -0.004145 19 20 21 1 C -0.032710 0.372184 0.369458 2 C 0.369262 -0.042548 -0.032758 3 C -0.033518 -0.003440 0.004846 4 C 0.004851 -0.001360 0.000139 5 C 0.000173 -0.004788 0.004304 6 C 0.004666 -0.041768 -0.031138 7 H -0.000154 -0.004563 -0.002312 8 H -0.000026 0.005481 -0.004067 9 H -0.000035 0.005390 -0.000037 10 C 0.000005 0.000017 -0.000135 11 H -0.000000 0.000004 0.000001 12 H -0.000000 0.000001 0.000002 13 H -0.000000 -0.000004 -0.000003 14 Br 0.000112 0.000051 -0.000019 15 H -0.000136 -0.000054 0.000013 16 H -0.004424 0.004550 -0.000049 17 H -0.002197 -0.000042 -0.000149 18 H -0.034407 0.005491 -0.004145 19 H 0.600901 -0.004660 -0.002104 20 H -0.004660 0.621321 -0.036995 21 H -0.002104 -0.036995 0.599196 Mulliken charges: 1 1 C -0.264454 2 C -0.264183 3 C -0.266815 4 C -0.117079 5 C -0.082289 6 C -0.261521 7 H 0.131472 8 H 0.153002 9 H 0.131092 10 C -0.450558 11 H 0.169072 12 H 0.140295 13 H 0.142330 14 Br -0.180570 15 H 0.171178 16 H 0.138868 17 H 0.156582 18 H 0.157493 19 H 0.134402 20 H 0.125731 21 H 0.135952 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002772 2 C 0.027713 3 C 0.028635 4 C 0.054099 5 C 0.048803 6 C 0.022952 10 C 0.001139 14 Br -0.180570 Electronic spatial extent (au): = 1450.1257 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9083 Y= 0.4110 Z= 1.0766 Tot= 2.2293 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.0588 YY= -62.8060 ZZ= -61.4720 XY= -0.3974 XZ= 0.1710 YZ= 0.0585 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9465 YY= 0.3062 ZZ= 1.6403 XY= -0.3974 XZ= 0.1710 YZ= 0.0585 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -47.2726 YYY= -12.2880 ZZZ= -6.3246 XYY= -14.3762 XXY= -3.8171 XXZ= -4.4854 XZZ= -17.3138 YZZ= -4.0956 YYZ= -2.3226 XYZ= -0.7667 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -869.2171 YYYY= -679.4881 ZZZZ= -270.2417 XXXY= 20.7182 XXXZ= 23.0214 YYYX= 21.2044 YYYZ= -0.1477 ZZZX= 13.0598 ZZZY= 6.2009 XXYY= -255.2578 XXZZ= -184.5561 YYZZ= -158.3729 XXYZ= 2.7668 YYXZ= 3.9734 ZZXY= 5.2329 N-N= 6.406484751956D+02 E-N=-8.049792877602D+03 KE= 2.827747559596D+03 B after Tr= -0.023798 -0.005583 -0.023734 Rot= 0.999922 -0.006874 -0.007020 0.007719 Ang= -1.43 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 H,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 Br,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=1.53639946 B2=1.53511079 B3=1.52922082 B4=1.53518123 B5=1.53729369 B6=1.09743338 B7=1.09790011 B8=1.10433551 B9=1.53177049 B10=1.09433315 B11=1.09680894 B12=1.09588979 B13=2.0187226 B14=1.09173986 B15=1.10166078 B16=1.09495282 B17=1.0969513 B18=1.09681658 B19=1.10050546 B20=1.09712918 A1=111.40017651 A2=112.60235577 A3=112.73088147 A4=111.77829726 A5=110.18771315 A6=109.77958966 A7=107.34937333 A8=112.72046644 A9=110.99025839 A10=111.2512354 A11=110.45681808 A12=108.61378663 A13=111.28765934 A14=109.44392945 A15=111.03682434 A16=109.65944113 A17=110.43214079 A18=109.2547466 A19=110.08807366 D1=52.79258207 D2=-52.56184254 D3=-53.77824031 D4=176.4134736 D5=-66.24708845 D6=59.32720213 D7=177.58477998 D8=62.11265727 D9=-177.85748025 D10=-58.06952921 D11=70.45718608 D12=-177.86173547 D13=-65.65011692 D14=176.59570505 D15=66.67763915 D16=-175.77475837 D17=67.13932877 D18=-176.35532653 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-8\FOpt\RB3LYP\6-31G(d)\C7H13Br1\BESSELMAN\26-Jul-20 20\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C7H13Br S,R-1-brom o-2-methylcyclohexane\\0,1\C,-0.0006670905,0.0003087685,-0.0001600634\ C,0.0048567028,-0.007626844,1.5362089717\C,1.4361300684,-0.0135783916, 2.0911740775\C,2.2951695265,1.1119693147,1.5134977911\C,2.2826500449,1 .1397099823,-0.0213817223\C,0.8433299872,1.1531049043,-0.5676121648\H, 0.8736811861,1.096643318,-1.663171801\H,0.3785517441,2.1144698251,-0.3 123802612\H,2.732960733,0.1716368205,-0.3035369376\C,3.1537937771,2.24 71556405,-0.6222090953\H,2.7583708052,3.2363192169,-0.3716873825\H,4.1 824671256,2.1921407581,-0.2456531908\H,3.1896427178,2.1565236795,-1.71 3756221\Br,1.6437021492,2.8694349832,2.2632615104\H,3.3176046781,1.065 1179297,1.8934020239\H,1.9308561759,-0.9596810513,1.8195266787\H,1.433 9058779,0.0414734394,3.1847398182\H,-0.5154958977,0.8820475367,1.91172 83774\H,-0.5402476248,-0.8800924661,1.9165661851\H,0.3995796002,-0.956 0037975,-0.3694582266\H,-1.0301736434,0.0699547558,-0.3729309591\\Vers ion=ES64L-G16RevC.01\State=1-A\HF=-2846.3058116\RMSD=6.928e-09\RMSF=5. 439e-06\Dipole=0.1523528,-0.7676648,-0.3958598\Quadrupole=0.6781618,-0 .1973986,-0.4807632,-0.7609762,-0.1405038,-0.9788771\PG=C01 [X(C7H13Br 1)]\\@ The archive entry for this job was punched. IBM COMPATIBILITY IS LIKE PREGNANCY. YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE Job cpu time: 0 days 0 hours 24 minutes 51.0 seconds. Elapsed time: 0 days 0 hours 2 minutes 6.3 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sun Jul 26 10:56:40 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-13362/510027/Gau-540.chk" --------------------------------------- C7H13Br S,R-1-bromo-2-methylcyclohexane --------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0006670905,0.0003087685,-0.0001600634 C,0,0.0048567028,-0.007626844,1.5362089717 C,0,1.4361300684,-0.0135783916,2.0911740775 C,0,2.2951695265,1.1119693147,1.5134977911 C,0,2.2826500449,1.1397099823,-0.0213817223 C,0,0.8433299872,1.1531049043,-0.5676121648 H,0,0.8736811861,1.096643318,-1.663171801 H,0,0.3785517441,2.1144698251,-0.3123802612 H,0,2.732960733,0.1716368205,-0.3035369376 C,0,3.1537937771,2.2471556405,-0.6222090953 H,0,2.7583708052,3.2363192169,-0.3716873825 H,0,4.1824671256,2.1921407581,-0.2456531908 H,0,3.1896427178,2.1565236795,-1.713756221 Br,0,1.6437021492,2.8694349832,2.2632615104 H,0,3.3176046781,1.0651179297,1.8934020239 H,0,1.9308561759,-0.9596810513,1.8195266787 H,0,1.4339058779,0.0414734394,3.1847398182 H,0,-0.5154958977,0.8820475367,1.9117283774 H,0,-0.5402476248,-0.8800924661,1.9165661851 H,0,0.3995796002,-0.9560037975,-0.3694582266 H,0,-1.0301736434,0.0699547558,-0.3729309591 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5364 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5373 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.1005 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.0971 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5351 calculate D2E/DX2 analytically ! ! R6 R(2,18) 1.097 calculate D2E/DX2 analytically ! ! R7 R(2,19) 1.0968 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5292 calculate D2E/DX2 analytically ! ! R9 R(3,16) 1.1017 calculate D2E/DX2 analytically ! ! R10 R(3,17) 1.095 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5352 calculate D2E/DX2 analytically ! ! R12 R(4,14) 2.0187 calculate D2E/DX2 analytically ! ! R13 R(4,15) 1.0917 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5395 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.1043 calculate D2E/DX2 analytically ! ! R16 R(5,10) 1.5318 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0974 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0979 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.0943 calculate D2E/DX2 analytically ! ! R20 R(10,12) 1.0968 calculate D2E/DX2 analytically ! ! R21 R(10,13) 1.0959 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.7783 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 109.2547 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 110.0881 calculate D2E/DX2 analytically ! ! A4 A(6,1,20) 109.1531 calculate D2E/DX2 analytically ! ! A5 A(6,1,21) 110.0083 calculate D2E/DX2 analytically ! ! A6 A(20,1,21) 106.4049 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.4002 calculate D2E/DX2 analytically ! ! A8 A(1,2,18) 109.6594 calculate D2E/DX2 analytically ! ! A9 A(1,2,19) 110.4321 calculate D2E/DX2 analytically ! ! A10 A(3,2,18) 108.7635 calculate D2E/DX2 analytically ! ! A11 A(3,2,19) 109.5676 calculate D2E/DX2 analytically ! ! A12 A(18,2,19) 106.8986 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.6024 calculate D2E/DX2 analytically ! ! A14 A(2,3,16) 109.4439 calculate D2E/DX2 analytically ! ! A15 A(2,3,17) 111.0368 calculate D2E/DX2 analytically ! ! A16 A(4,3,16) 106.6595 calculate D2E/DX2 analytically ! ! A17 A(4,3,17) 109.9631 calculate D2E/DX2 analytically ! ! A18 A(16,3,17) 106.8794 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 112.7309 calculate D2E/DX2 analytically ! ! A20 A(3,4,14) 108.6138 calculate D2E/DX2 analytically ! ! A21 A(3,4,15) 111.2877 calculate D2E/DX2 analytically ! ! A22 A(5,4,14) 110.669 calculate D2E/DX2 analytically ! ! A23 A(5,4,15) 110.8747 calculate D2E/DX2 analytically ! ! A24 A(14,4,15) 102.1426 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 111.2546 calculate D2E/DX2 analytically ! ! A26 A(4,5,9) 103.6672 calculate D2E/DX2 analytically ! ! A27 A(4,5,10) 113.6153 calculate D2E/DX2 analytically ! ! A28 A(6,5,9) 107.3494 calculate D2E/DX2 analytically ! ! A29 A(6,5,10) 112.7205 calculate D2E/DX2 analytically ! ! A30 A(9,5,10) 107.557 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 112.0728 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 110.1877 calculate D2E/DX2 analytically ! ! A33 A(1,6,8) 109.7796 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 109.1408 calculate D2E/DX2 analytically ! ! A35 A(5,6,8) 108.7181 calculate D2E/DX2 analytically ! ! A36 A(7,6,8) 106.7882 calculate D2E/DX2 analytically ! ! A37 A(5,10,11) 110.9903 calculate D2E/DX2 analytically ! ! A38 A(5,10,12) 111.2512 calculate D2E/DX2 analytically ! ! A39 A(5,10,13) 110.4568 calculate D2E/DX2 analytically ! ! A40 A(11,10,12) 107.7963 calculate D2E/DX2 analytically ! ! A41 A(11,10,13) 108.3363 calculate D2E/DX2 analytically ! ! A42 A(12,10,13) 107.8864 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -53.7782 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,18) 66.6776 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,19) -175.7748 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,3) 67.1393 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,18) -172.4048 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,19) -54.8572 calculate D2E/DX2 analytically ! ! D7 D(21,1,2,3) -176.3553 calculate D2E/DX2 analytically ! ! D8 D(21,1,2,18) -55.8994 calculate D2E/DX2 analytically ! ! D9 D(21,1,2,19) 61.6482 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 54.6724 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 176.4135 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -66.2471 calculate D2E/DX2 analytically ! ! D13 D(20,1,6,5) -66.3042 calculate D2E/DX2 analytically ! ! D14 D(20,1,6,7) 55.4368 calculate D2E/DX2 analytically ! ! D15 D(20,1,6,8) 172.7763 calculate D2E/DX2 analytically ! ! D16 D(21,1,6,5) 177.295 calculate D2E/DX2 analytically ! ! D17 D(21,1,6,7) -60.9639 calculate D2E/DX2 analytically ! ! D18 D(21,1,6,8) 56.3755 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 52.7926 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,16) -65.6501 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,17) 176.5957 calculate D2E/DX2 analytically ! ! D22 D(18,2,3,4) -68.1887 calculate D2E/DX2 analytically ! ! D23 D(18,2,3,16) 173.3686 calculate D2E/DX2 analytically ! ! D24 D(18,2,3,17) 55.6144 calculate D2E/DX2 analytically ! ! D25 D(19,2,3,4) 175.2879 calculate D2E/DX2 analytically ! ! D26 D(19,2,3,16) 56.8452 calculate D2E/DX2 analytically ! ! D27 D(19,2,3,17) -60.909 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -52.5618 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,14) 70.4572 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,15) -177.8617 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,5) 67.5013 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,14) -169.4796 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,15) -57.7986 calculate D2E/DX2 analytically ! ! D34 D(17,3,4,5) -176.9579 calculate D2E/DX2 analytically ! ! D35 D(17,3,4,14) -53.9389 calculate D2E/DX2 analytically ! ! D36 D(17,3,4,15) 57.7422 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 52.3707 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -62.7084 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,10) -179.1404 calculate D2E/DX2 analytically ! ! D40 D(14,4,5,6) -69.4943 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,9) 175.4266 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,10) 58.9947 calculate D2E/DX2 analytically ! ! D43 D(15,4,5,6) 177.8946 calculate D2E/DX2 analytically ! ! D44 D(15,4,5,9) 62.8154 calculate D2E/DX2 analytically ! ! D45 D(15,4,5,10) -53.6165 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -53.4488 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,7) -175.7877 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,8) 68.0821 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) 59.3272 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,7) -63.0116 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,8) -179.1419 calculate D2E/DX2 analytically ! ! D52 D(10,5,6,1) 177.5848 calculate D2E/DX2 analytically ! ! D53 D(10,5,6,7) 55.2459 calculate D2E/DX2 analytically ! ! D54 D(10,5,6,8) -60.8843 calculate D2E/DX2 analytically ! ! D55 D(4,5,10,11) -65.6217 calculate D2E/DX2 analytically ! ! D56 D(4,5,10,12) 54.4082 calculate D2E/DX2 analytically ! ! D57 D(4,5,10,13) 174.1961 calculate D2E/DX2 analytically ! ! D58 D(6,5,10,11) 62.1127 calculate D2E/DX2 analytically ! ! D59 D(6,5,10,12) -177.8575 calculate D2E/DX2 analytically ! ! D60 D(6,5,10,13) -58.0695 calculate D2E/DX2 analytically ! ! D61 D(9,5,10,11) -179.7516 calculate D2E/DX2 analytically ! ! D62 D(9,5,10,12) -59.7217 calculate D2E/DX2 analytically ! ! D63 D(9,5,10,13) 60.0663 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 -0.000667 0.000309 -0.000160 2 6 0 0.004857 -0.007627 1.536209 3 6 0 1.436130 -0.013578 2.091174 4 6 0 2.295170 1.111969 1.513498 5 6 0 2.282650 1.139710 -0.021382 6 6 0 0.843330 1.153105 -0.567612 7 1 0 0.873681 1.096643 -1.663172 8 1 0 0.378552 2.114470 -0.312380 9 1 0 2.732961 0.171637 -0.303537 10 6 0 3.153794 2.247156 -0.622209 11 1 0 2.758371 3.236319 -0.371687 12 1 0 4.182467 2.192141 -0.245653 13 1 0 3.189643 2.156524 -1.713756 14 35 0 1.643702 2.869435 2.263262 15 1 0 3.317605 1.065118 1.893402 16 1 0 1.930856 -0.959681 1.819527 17 1 0 1.433906 0.041473 3.184740 18 1 0 -0.515496 0.882048 1.911728 19 1 0 -0.540248 -0.880092 1.916566 20 1 0 0.399580 -0.956004 -0.369458 21 1 0 -1.030174 0.069955 -0.372931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536399 0.000000 3 C 2.537372 1.535111 0.000000 4 C 2.966111 2.549420 1.529221 0.000000 5 C 2.551906 2.988447 2.551384 1.535181 0.000000 6 C 1.537294 2.544877 2.963394 2.537824 1.539542 7 H 2.175326 3.494325 3.955256 3.480243 2.163914 8 H 2.170476 2.839053 3.379961 2.830594 2.158802 9 H 2.755742 3.295353 2.729600 2.092248 1.104336 10 C 3.922485 4.433804 3.927306 2.566540 1.531770 11 H 4.268734 4.663164 4.286705 2.877732 2.178255 12 H 4.728954 5.046428 4.227094 2.797012 2.183395 13 H 4.214707 5.038718 4.718225 3.508040 2.172712 14 Br 4.007357 3.389971 2.895594 2.018723 2.935949 15 H 3.966147 3.500381 2.177762 1.091740 2.177864 16 H 2.821989 2.167060 1.101661 2.125585 2.814275 17 H 3.493320 2.182257 1.094953 2.163513 3.493666 18 H 2.167448 1.096951 2.154806 2.848033 3.410707 19 H 2.177175 1.096817 2.165041 3.488605 3.975424 20 H 1.100505 2.164900 2.831486 3.378653 2.838860 21 H 1.097129 2.173044 3.487326 3.962615 3.498966 6 7 8 9 10 6 C 0.000000 7 H 1.097433 0.000000 8 H 1.097900 1.762317 0.000000 9 H 2.145628 2.482169 3.052527 0.000000 10 C 2.556985 2.757933 2.795634 2.141595 0.000000 11 H 2.836468 3.130208 2.631654 3.065545 1.094333 12 H 3.511850 3.762650 3.805293 2.487339 1.096809 13 H 2.797441 2.547466 3.141314 2.477308 1.095890 14 Br 3.405911 4.376368 2.967239 3.879826 3.315652 15 H 3.490898 4.315434 3.821603 2.442674 2.784304 16 H 3.368235 4.180344 4.050318 2.535873 4.212060 17 H 3.957859 4.992943 4.200111 3.724589 4.723972 18 H 2.840248 3.841325 2.695338 3.995567 4.663480 19 H 3.495614 4.326801 3.844450 4.092540 5.465437 20 H 2.164375 2.472211 3.071076 2.592409 4.231998 21 H 2.172816 2.518625 2.483589 3.765147 4.723127 11 12 13 14 15 11 H 0.000000 12 H 1.770380 0.000000 13 H 1.775698 1.772652 0.000000 14 Br 2.884449 3.633003 4.326066 0.000000 15 H 3.187081 2.567825 3.770826 2.488836 0.000000 16 H 4.805478 4.389613 4.876409 3.865422 2.455268 17 H 4.960788 4.893624 5.617056 2.981695 2.502743 18 H 4.634090 5.333057 5.338209 2.955574 3.837514 19 H 5.749942 6.034720 6.025974 4.353021 4.320579 20 H 4.810351 4.923046 4.390833 4.807602 4.209553 21 H 4.937503 5.629520 4.894735 4.683611 5.002978 16 17 18 19 20 16 H 0.000000 17 H 1.764391 0.000000 18 H 3.063512 2.475336 0.000000 19 H 2.474289 2.520879 1.762320 0.000000 20 H 2.671418 3.833682 3.069138 2.472842 0.000000 21 H 3.825535 4.327762 2.478721 2.526740 1.759772 21 21 H 0.000000 Stoichiometry C7H13Br Framework group C1[X(C7H13Br)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.404025 -0.405249 -0.621534 2 6 0 1.570052 -1.590093 -0.110500 3 6 0 0.781088 -1.216464 1.152237 4 6 0 -0.059063 0.047897 0.967702 5 6 0 0.761350 1.233580 0.440579 6 6 0 1.542616 0.850916 -0.829611 7 1 0 2.173057 1.696506 -1.132732 8 1 0 0.827553 0.680175 -1.645036 9 1 0 1.501192 1.414969 1.240135 10 6 0 -0.056478 2.517195 0.267924 11 1 0 -0.814011 2.397336 -0.512680 12 1 0 -0.572547 2.787781 1.197142 13 1 0 0.596020 3.352567 -0.010236 14 35 0 -1.588705 -0.371468 -0.281126 15 1 0 -0.581063 0.314835 1.888655 16 1 0 1.483166 -1.011681 1.976134 17 1 0 0.143169 -2.045143 1.476693 18 1 0 0.863247 -1.906277 -0.887518 19 1 0 2.216664 -2.450311 0.101453 20 1 0 3.199578 -0.181212 0.105112 21 1 0 2.907126 -0.674853 -1.558495 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8154246 1.1401708 0.8675512 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 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 640.6484751956 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 161 RedAO= T EigKep= 7.35D-04 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/510027/Gau-540.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2846.30581161 A.U. after 1 cycles NFock= 1 Conv=0.45D-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 0.19783096D+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. Keep R1 ints in memory in canonical form, NReq=96892841. CalDSu: requested number of processors reduced to: 8 ShMem 1 Linda. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.91D-15 1.52D-09 XBig12= 7.08D+01 3.99D+00. AX will form 63 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 8 ShMem 1 Linda. 63 vectors produced by pass 1 Test12= 7.91D-15 1.52D-09 XBig12= 4.42D+00 4.44D-01. CalDSu: requested number of processors reduced to: 8 ShMem 1 Linda. 63 vectors produced by pass 2 Test12= 7.91D-15 1.52D-09 XBig12= 1.21D-01 4.70D-02. CalDSu: requested number of processors reduced to: 8 ShMem 1 Linda. 63 vectors produced by pass 3 Test12= 7.91D-15 1.52D-09 XBig12= 2.42D-04 1.88D-03. CalDSu: requested number of processors reduced to: 8 ShMem 1 Linda. 63 vectors produced by pass 4 Test12= 7.91D-15 1.52D-09 XBig12= 2.36D-07 4.46D-05. CalDSu: requested number of processors reduced to: 8 ShMem 1 Linda. 25 vectors produced by pass 5 Test12= 7.91D-15 1.52D-09 XBig12= 1.50D-10 1.72D-06. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 3 vectors produced by pass 6 Test12= 7.91D-15 1.52D-09 XBig12= 1.04D-13 3.92D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 343 with 66 vectors. Isotropic polarizability for W= 0.000000 87.34 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 -- -482.88618 -61.84795 -56.36790 -56.36437 -56.36432 Alpha occ. eigenvalues -- -10.24234 -10.19989 -10.19281 -10.18205 -10.18142 Alpha occ. eigenvalues -- -10.18015 -10.17484 -8.55814 -6.51099 -6.49939 Alpha occ. eigenvalues -- -6.49924 -2.62671 -2.62351 -2.62339 -2.61414 Alpha occ. eigenvalues -- -2.61414 -0.85066 -0.77207 -0.76644 -0.71779 Alpha occ. eigenvalues -- -0.67475 -0.61209 -0.59208 -0.53968 -0.48599 Alpha occ. eigenvalues -- -0.45599 -0.44468 -0.43597 -0.41734 -0.39255 Alpha occ. eigenvalues -- -0.38464 -0.37365 -0.36066 -0.34259 -0.33607 Alpha occ. eigenvalues -- -0.31714 -0.31067 -0.30758 -0.26373 -0.26117 Alpha virt. eigenvalues -- 0.00541 0.07558 0.10886 0.11924 0.13104 Alpha virt. eigenvalues -- 0.14983 0.15308 0.16035 0.16697 0.17016 Alpha virt. eigenvalues -- 0.17854 0.18385 0.18730 0.19208 0.20170 Alpha virt. eigenvalues -- 0.23821 0.24788 0.25822 0.26363 0.26720 Alpha virt. eigenvalues -- 0.28060 0.33437 0.43714 0.44376 0.46269 Alpha virt. eigenvalues -- 0.47643 0.47815 0.51529 0.51824 0.52318 Alpha virt. eigenvalues -- 0.53572 0.54738 0.56200 0.56810 0.61636 Alpha virt. eigenvalues -- 0.64109 0.65429 0.66509 0.68981 0.69768 Alpha virt. eigenvalues -- 0.70951 0.73508 0.74591 0.76355 0.79809 Alpha virt. eigenvalues -- 0.81868 0.83996 0.85938 0.87772 0.88641 Alpha virt. eigenvalues -- 0.89647 0.90798 0.91883 0.92710 0.92935 Alpha virt. eigenvalues -- 0.94313 0.95886 0.96964 0.97103 0.99441 Alpha virt. eigenvalues -- 1.00094 1.02566 1.09108 1.16222 1.21543 Alpha virt. eigenvalues -- 1.34819 1.39199 1.40327 1.43804 1.47220 Alpha virt. eigenvalues -- 1.52383 1.60795 1.61591 1.69061 1.70268 Alpha virt. eigenvalues -- 1.72560 1.75330 1.80934 1.85930 1.88872 Alpha virt. eigenvalues -- 1.89465 1.91522 1.94845 1.97778 1.99138 Alpha virt. eigenvalues -- 2.01371 2.04442 2.06392 2.10651 2.15439 Alpha virt. eigenvalues -- 2.18851 2.19964 2.24633 2.29474 2.30842 Alpha virt. eigenvalues -- 2.37168 2.38306 2.39747 2.42173 2.44886 Alpha virt. eigenvalues -- 2.52417 2.61190 2.63068 2.70781 2.72117 Alpha virt. eigenvalues -- 2.78489 2.80108 4.11120 4.22579 4.25935 Alpha virt. eigenvalues -- 4.32949 4.54782 4.56098 4.61713 8.69414 Alpha virt. eigenvalues -- 74.03386 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.998378 0.381650 -0.045642 -0.012352 -0.033671 0.371692 2 C 0.381650 5.006397 0.378671 -0.037993 -0.017863 -0.040013 3 C -0.045642 0.378671 5.071254 0.353335 -0.035863 -0.015965 4 C -0.012352 -0.037993 0.353335 5.066258 0.353534 -0.041894 5 C -0.033671 -0.017863 -0.035863 0.353534 4.945533 0.384405 6 C 0.371692 -0.040013 -0.015965 -0.041894 0.384405 5.040898 7 H -0.031825 0.004668 0.000030 0.005531 -0.034933 0.366351 8 H -0.036446 -0.003943 -0.000305 -0.008964 -0.039613 0.372651 9 H -0.002981 -0.001068 -0.003101 -0.048399 0.364397 -0.047889 10 C 0.004080 0.000199 0.004443 -0.045880 0.377781 -0.045859 11 H 0.000069 -0.000014 0.000111 -0.007966 -0.031614 -0.005193 12 H -0.000166 0.000004 0.000026 -0.003461 -0.029849 0.004681 13 H 0.000032 0.000003 -0.000135 0.004965 -0.029055 -0.004178 14 Br -0.000744 -0.011109 -0.053095 0.248713 -0.049763 -0.011233 15 H -0.000090 0.004610 -0.040013 0.365434 -0.041377 0.005382 16 H -0.003796 -0.039140 0.355915 -0.037522 -0.003534 -0.000584 17 H 0.004639 -0.031306 0.369397 -0.033144 0.004732 0.000027 18 H -0.037307 0.376470 -0.040137 -0.006749 -0.000648 -0.003517 19 H -0.032710 0.369262 -0.033518 0.004851 0.000173 0.004666 20 H 0.372184 -0.042548 -0.003440 -0.001360 -0.004788 -0.041768 21 H 0.369458 -0.032758 0.004846 0.000139 0.004304 -0.031138 7 8 9 10 11 12 1 C -0.031825 -0.036446 -0.002981 0.004080 0.000069 -0.000166 2 C 0.004668 -0.003943 -0.001068 0.000199 -0.000014 0.000004 3 C 0.000030 -0.000305 -0.003101 0.004443 0.000111 0.000026 4 C 0.005531 -0.008964 -0.048399 -0.045880 -0.007966 -0.003461 5 C -0.034933 -0.039613 0.364397 0.377781 -0.031614 -0.029849 6 C 0.366351 0.372651 -0.047889 -0.045859 -0.005193 0.004681 7 H 0.605338 -0.035060 -0.004729 -0.003924 -0.000259 -0.000037 8 H -0.035060 0.575864 0.006247 -0.003980 0.003936 -0.000023 9 H -0.004729 0.006247 0.639140 -0.043100 0.005318 -0.003000 10 C -0.003924 -0.003980 -0.043100 5.115077 0.375264 0.366721 11 H -0.000259 0.003936 0.005318 0.375264 0.536147 -0.029168 12 H -0.000037 -0.000023 -0.003000 0.366721 -0.029168 0.579480 13 H 0.004501 -0.000223 -0.003613 0.366759 -0.028329 -0.030291 14 Br 0.000092 0.012212 0.005316 -0.012310 0.012727 -0.000011 15 H -0.000144 0.000068 -0.003188 -0.004377 -0.000091 0.004806 16 H -0.000027 0.000089 0.004232 -0.000069 -0.000008 -0.000007 17 H 0.000011 -0.000026 -0.000102 -0.000131 0.000002 -0.000003 18 H -0.000027 0.003127 0.000112 -0.000023 -0.000010 0.000000 19 H -0.000154 -0.000026 -0.000035 0.000005 -0.000000 -0.000000 20 H -0.004563 0.005481 0.005390 0.000017 0.000004 0.000001 21 H -0.002312 -0.004067 -0.000037 -0.000135 0.000001 0.000002 13 14 15 16 17 18 1 C 0.000032 -0.000744 -0.000090 -0.003796 0.004639 -0.037307 2 C 0.000003 -0.011109 0.004610 -0.039140 -0.031306 0.376470 3 C -0.000135 -0.053095 -0.040013 0.355915 0.369397 -0.040137 4 C 0.004965 0.248713 0.365434 -0.037522 -0.033144 -0.006749 5 C -0.029055 -0.049763 -0.041377 -0.003534 0.004732 -0.000648 6 C -0.004178 -0.011233 0.005382 -0.000584 0.000027 -0.003517 7 H 0.004501 0.000092 -0.000144 -0.000027 0.000011 -0.000027 8 H -0.000223 0.012212 0.000068 0.000089 -0.000026 0.003127 9 H -0.003613 0.005316 -0.003188 0.004232 -0.000102 0.000112 10 C 0.366759 -0.012310 -0.004377 -0.000069 -0.000131 -0.000023 11 H -0.028329 0.012727 -0.000091 -0.000008 0.000002 -0.000010 12 H -0.030291 -0.000011 0.004806 -0.000007 -0.000003 0.000000 13 H 0.577014 0.000332 -0.000105 -0.000003 0.000002 -0.000000 14 Br 0.000332 35.066249 -0.044100 0.005492 -0.001035 0.012694 15 H -0.000105 -0.044100 0.587852 -0.002772 -0.002969 0.000074 16 H -0.000003 0.005492 -0.002772 0.610023 -0.032927 0.005692 17 H 0.000002 -0.001035 -0.002969 -0.032927 0.572475 -0.003839 18 H -0.000000 0.012694 0.000074 0.005692 -0.003839 0.569657 19 H -0.000000 0.000112 -0.000136 -0.004424 -0.002197 -0.034407 20 H -0.000004 0.000051 -0.000054 0.004550 -0.000042 0.005491 21 H -0.000003 -0.000019 0.000013 -0.000049 -0.000149 -0.004145 19 20 21 1 C -0.032710 0.372184 0.369458 2 C 0.369262 -0.042548 -0.032758 3 C -0.033518 -0.003440 0.004846 4 C 0.004851 -0.001360 0.000139 5 C 0.000173 -0.004788 0.004304 6 C 0.004666 -0.041768 -0.031138 7 H -0.000154 -0.004563 -0.002312 8 H -0.000026 0.005481 -0.004067 9 H -0.000035 0.005390 -0.000037 10 C 0.000005 0.000017 -0.000135 11 H -0.000000 0.000004 0.000001 12 H -0.000000 0.000001 0.000002 13 H -0.000000 -0.000004 -0.000003 14 Br 0.000112 0.000051 -0.000019 15 H -0.000136 -0.000054 0.000013 16 H -0.004424 0.004550 -0.000049 17 H -0.002197 -0.000042 -0.000149 18 H -0.034407 0.005491 -0.004145 19 H 0.600901 -0.004660 -0.002104 20 H -0.004660 0.621321 -0.036995 21 H -0.002104 -0.036995 0.599196 Mulliken charges: 1 1 C -0.264454 2 C -0.264182 3 C -0.266815 4 C -0.117079 5 C -0.082288 6 C -0.261521 7 H 0.131471 8 H 0.153002 9 H 0.131091 10 C -0.450558 11 H 0.169072 12 H 0.140295 13 H 0.142330 14 Br -0.180570 15 H 0.171178 16 H 0.138868 17 H 0.156582 18 H 0.157494 19 H 0.134402 20 H 0.125731 21 H 0.135952 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002771 2 C 0.027713 3 C 0.028634 4 C 0.054099 5 C 0.048804 6 C 0.022952 10 C 0.001139 14 Br -0.180570 APT charges: 1 1 C 0.128872 2 C 0.093835 3 C 0.036624 4 C 0.404265 5 C 0.046101 6 C 0.076714 7 H -0.050559 8 H -0.015055 9 H -0.070356 10 C 0.058569 11 H 0.011264 12 H -0.031724 13 H -0.026042 14 Br -0.333214 15 H -0.073006 16 H -0.047605 17 H -0.029068 18 H -0.015140 19 H -0.051898 20 H -0.054059 21 H -0.058520 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.016293 2 C 0.026797 3 C -0.040049 4 C 0.331258 5 C -0.024255 6 C 0.011101 10 C 0.012068 14 Br -0.333214 Electronic spatial extent (au): = 1450.1257 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9083 Y= 0.4110 Z= 1.0766 Tot= 2.2292 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.0588 YY= -62.8060 ZZ= -61.4720 XY= -0.3974 XZ= 0.1710 YZ= 0.0585 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9465 YY= 0.3062 ZZ= 1.6403 XY= -0.3974 XZ= 0.1710 YZ= 0.0585 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -47.2727 YYY= -12.2881 ZZZ= -6.3246 XYY= -14.3762 XXY= -3.8171 XXZ= -4.4854 XZZ= -17.3139 YZZ= -4.0956 YYZ= -2.3226 XYZ= -0.7667 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -869.2172 YYYY= -679.4882 ZZZZ= -270.2418 XXXY= 20.7182 XXXZ= 23.0214 YYYX= 21.2044 YYYZ= -0.1478 ZZZX= 13.0598 ZZZY= 6.2009 XXYY= -255.2579 XXZZ= -184.5561 YYZZ= -158.3729 XXYZ= 2.7668 YYXZ= 3.9734 ZZXY= 5.2329 N-N= 6.406484751956D+02 E-N=-8.049792864177D+03 KE= 2.827747556348D+03 Exact polarizability: 95.279 0.296 87.978 3.109 0.453 78.752 Approx polarizability: 138.299 6.044 118.397 14.841 3.603 125.190 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.6513 -5.9878 -0.0194 -0.0193 -0.0130 4.2362 Low frequencies --- 111.5247 173.2797 182.1764 Diagonal vibrational polarizability: 5.3606012 1.4662572 1.8153818 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 -- 111.5243 173.2795 182.1762 Red. masses -- 3.6237 2.7329 3.8233 Frc consts -- 0.0266 0.0483 0.0748 IR Inten -- 0.3011 0.4282 0.5547 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.05 -0.13 0.08 0.06 0.02 -0.01 -0.00 -0.01 2 6 -0.12 -0.02 0.08 0.19 0.02 0.10 0.13 -0.07 0.08 3 6 -0.01 0.07 0.12 0.02 0.01 0.01 0.05 -0.08 0.03 4 6 -0.02 0.05 0.06 -0.01 -0.01 -0.05 0.03 -0.10 0.04 5 6 -0.01 0.02 0.03 0.03 -0.04 -0.05 -0.06 -0.07 -0.02 6 6 -0.17 -0.02 -0.05 -0.06 -0.06 -0.09 -0.15 -0.10 -0.06 7 1 -0.16 -0.05 -0.13 -0.17 -0.02 -0.23 -0.26 -0.07 -0.21 8 1 -0.26 0.01 0.03 -0.11 -0.22 -0.02 -0.21 -0.26 0.02 9 1 0.08 -0.04 -0.04 0.10 -0.15 -0.09 -0.02 0.03 -0.08 10 6 0.04 0.07 0.16 0.14 0.05 0.13 -0.21 -0.16 -0.02 11 1 -0.11 0.11 0.30 -0.03 0.16 0.28 -0.13 -0.21 -0.08 12 1 0.23 0.11 0.25 0.36 0.09 0.24 -0.32 -0.28 -0.05 13 1 0.04 0.03 0.04 0.18 -0.02 0.02 -0.30 -0.06 0.08 14 35 0.08 -0.02 -0.05 -0.07 -0.01 -0.02 0.04 0.10 -0.01 15 1 -0.08 0.07 0.02 -0.01 0.00 -0.05 0.04 -0.12 0.06 16 1 0.04 0.15 0.05 -0.08 0.05 0.09 0.00 -0.07 0.07 17 1 0.02 0.09 0.23 0.03 -0.02 -0.06 0.06 -0.11 0.00 18 1 -0.18 -0.12 0.19 0.29 -0.15 0.08 0.19 -0.22 0.08 19 1 -0.07 0.02 0.10 0.28 0.12 0.24 0.24 0.03 0.16 20 1 -0.06 -0.03 -0.27 0.04 0.22 0.01 -0.02 0.13 -0.04 21 1 -0.36 -0.12 -0.19 0.12 0.02 0.05 -0.00 -0.01 -0.00 4 5 6 A A A Frequencies -- 227.0235 270.4193 315.3396 Red. masses -- 1.0832 2.2403 2.3009 Frc consts -- 0.0329 0.0965 0.1348 IR Inten -- 0.2799 1.0630 0.4014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.04 -0.01 0.06 0.12 0.04 -0.06 0.06 2 6 0.02 0.00 0.02 -0.06 0.02 -0.06 -0.07 -0.01 0.01 3 6 0.02 0.02 0.02 -0.13 -0.06 -0.08 -0.00 0.06 0.02 4 6 -0.01 0.00 -0.01 -0.02 0.02 -0.01 0.06 0.06 -0.07 5 6 0.00 -0.00 0.01 -0.02 0.01 -0.06 0.05 0.02 -0.13 6 6 -0.01 0.00 -0.00 -0.11 -0.05 -0.08 0.11 -0.01 -0.11 7 1 -0.01 0.00 -0.01 -0.21 -0.04 -0.25 0.18 -0.05 -0.08 8 1 -0.02 0.02 0.01 -0.14 -0.25 -0.01 0.18 -0.01 -0.17 9 1 -0.00 -0.03 0.02 0.04 -0.01 -0.11 0.08 0.01 -0.15 10 6 0.04 0.02 0.01 0.04 0.07 -0.00 -0.12 -0.05 0.16 11 1 0.40 0.22 -0.37 0.13 0.20 -0.10 -0.19 0.01 0.21 12 1 -0.40 -0.28 -0.15 -0.05 -0.02 -0.03 -0.08 -0.39 0.28 13 1 0.14 0.12 0.56 0.12 0.06 0.18 -0.31 0.15 0.32 14 35 -0.01 -0.01 -0.00 0.05 -0.01 0.03 -0.01 -0.00 0.00 15 1 -0.01 0.01 -0.01 0.02 0.04 0.01 0.07 0.16 -0.09 16 1 0.02 0.06 0.01 -0.17 -0.25 0.01 0.04 0.10 -0.02 17 1 0.04 0.02 0.05 -0.25 -0.03 -0.24 -0.02 0.11 0.10 18 1 0.01 -0.04 0.05 0.00 0.11 -0.15 -0.11 0.08 0.01 19 1 0.04 0.02 0.05 -0.09 -0.01 -0.08 -0.14 -0.07 -0.02 20 1 0.04 -0.00 -0.09 -0.22 0.16 0.33 -0.06 -0.06 0.16 21 1 -0.07 -0.02 -0.07 0.25 0.09 0.26 0.16 -0.12 0.14 7 8 9 A A A Frequencies -- 356.2175 416.8217 452.6333 Red. masses -- 1.8111 3.3223 2.7443 Frc consts -- 0.1354 0.3401 0.3313 IR Inten -- 0.3232 0.2291 7.7503 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.08 0.05 0.12 -0.06 0.01 -0.01 0.00 2 6 -0.06 0.03 -0.08 -0.08 0.24 0.05 0.01 -0.02 -0.01 3 6 0.16 0.05 0.05 -0.09 0.01 0.12 -0.01 -0.03 -0.01 4 6 0.02 -0.03 0.05 -0.03 -0.01 0.08 0.19 0.12 0.11 5 6 -0.02 -0.03 0.02 0.10 -0.14 0.00 0.18 0.14 0.11 6 6 -0.06 -0.07 0.01 0.02 0.03 -0.08 -0.04 -0.04 0.04 7 1 -0.17 -0.04 -0.12 -0.09 0.13 -0.05 -0.15 -0.08 -0.33 8 1 -0.10 -0.23 0.07 -0.01 0.00 -0.04 -0.27 -0.24 0.29 9 1 0.01 -0.02 -0.01 0.14 -0.18 -0.03 0.21 0.24 0.06 10 6 0.03 -0.01 -0.01 0.08 -0.23 -0.02 -0.03 0.00 -0.00 11 1 0.05 0.02 -0.03 0.11 -0.33 -0.03 0.04 -0.26 -0.03 12 1 0.03 0.03 -0.02 0.04 -0.22 -0.05 -0.16 -0.05 -0.06 13 1 0.09 -0.05 -0.00 0.02 -0.20 -0.06 -0.23 0.14 -0.05 14 35 -0.02 0.01 -0.02 -0.00 -0.00 -0.01 -0.04 -0.02 -0.03 15 1 -0.01 -0.07 0.05 -0.06 0.15 0.02 0.11 0.07 0.08 16 1 0.33 0.25 -0.14 -0.18 -0.11 0.22 -0.04 -0.31 0.08 17 1 0.33 0.02 0.31 -0.11 -0.07 -0.10 -0.21 0.05 -0.20 18 1 -0.21 0.28 -0.04 -0.17 0.43 0.05 0.00 0.03 -0.02 19 1 -0.19 -0.12 -0.28 -0.19 0.11 -0.14 -0.02 -0.04 -0.03 20 1 -0.11 0.02 0.23 0.11 0.16 -0.15 0.06 -0.02 -0.05 21 1 0.20 0.08 0.15 -0.05 -0.05 -0.06 -0.06 0.01 -0.04 10 11 12 A A A Frequencies -- 475.9042 550.5932 663.8362 Red. masses -- 3.1319 2.1678 2.5444 Frc consts -- 0.4179 0.3872 0.6606 IR Inten -- 4.2804 1.9256 15.9715 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.09 -0.07 0.11 -0.03 -0.04 0.01 -0.03 -0.05 2 6 0.03 0.06 -0.05 0.01 0.06 0.03 0.02 -0.01 -0.07 3 6 -0.08 0.17 -0.12 0.03 -0.12 0.10 -0.02 0.08 -0.05 4 6 -0.16 0.09 -0.02 0.03 -0.05 0.11 -0.01 0.11 0.31 5 6 -0.04 -0.01 0.06 -0.11 0.01 -0.07 -0.07 -0.06 -0.02 6 6 0.00 -0.17 0.09 0.04 -0.04 -0.03 0.01 -0.04 -0.06 7 1 -0.21 -0.10 -0.15 0.01 -0.00 0.00 0.14 0.00 0.32 8 1 -0.08 -0.42 0.22 0.13 -0.11 -0.09 0.20 0.21 -0.27 9 1 -0.11 -0.04 0.13 -0.09 0.11 -0.10 0.06 0.04 -0.15 10 6 -0.04 -0.01 0.04 -0.07 0.15 -0.00 0.01 -0.03 0.00 11 1 -0.07 -0.03 0.06 -0.12 0.36 0.02 -0.01 0.07 0.00 12 1 -0.03 -0.05 0.06 0.03 0.13 0.06 0.04 -0.04 0.02 13 1 -0.09 0.03 0.04 0.06 0.08 0.08 0.08 -0.07 0.06 14 35 0.02 -0.00 0.02 -0.00 0.00 -0.01 -0.01 -0.00 -0.02 15 1 -0.15 0.03 0.00 0.01 -0.04 0.09 0.03 0.10 0.33 16 1 -0.10 0.21 -0.11 -0.07 -0.32 0.24 0.10 -0.11 -0.10 17 1 -0.00 0.11 -0.13 -0.07 -0.14 -0.16 -0.01 0.06 -0.08 18 1 0.07 0.14 -0.12 -0.14 0.35 0.04 0.17 -0.30 -0.09 19 1 -0.17 -0.06 0.08 -0.15 -0.13 -0.24 0.11 0.13 0.25 20 1 0.35 -0.17 -0.23 0.28 -0.06 -0.22 -0.19 0.03 0.16 21 1 -0.05 -0.06 -0.21 -0.13 -0.12 -0.14 0.28 0.03 0.08 13 14 15 A A A Frequencies -- 770.4965 834.6456 851.8588 Red. masses -- 2.6032 1.4512 2.7487 Frc consts -- 0.9106 0.5956 1.1752 IR Inten -- 4.9711 5.7424 1.0537 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.08 0.00 -0.07 -0.06 -0.14 -0.07 0.07 2 6 0.03 0.03 0.03 0.07 -0.02 0.01 -0.03 0.24 0.07 3 6 0.07 0.09 -0.06 0.07 0.05 0.02 0.06 0.03 -0.15 4 6 0.17 0.09 -0.07 -0.04 0.02 -0.05 0.01 -0.12 0.02 5 6 -0.10 -0.06 -0.10 0.00 0.01 0.08 0.04 0.01 0.04 6 6 -0.09 -0.06 0.15 -0.06 -0.03 -0.05 0.05 -0.11 -0.04 7 1 0.01 -0.07 0.35 0.14 -0.08 0.21 0.25 -0.25 -0.02 8 1 0.07 0.05 -0.01 -0.03 0.30 -0.14 0.08 -0.02 -0.09 9 1 -0.11 0.02 -0.10 0.05 -0.12 0.06 0.08 -0.00 0.00 10 6 0.03 -0.10 -0.01 -0.00 0.02 0.02 -0.02 0.06 0.01 11 1 -0.05 0.17 0.03 0.08 -0.18 -0.03 0.01 -0.05 -0.01 12 1 0.19 -0.15 0.09 -0.14 0.11 -0.08 -0.09 0.09 -0.04 13 1 0.20 -0.19 0.10 -0.08 0.04 -0.08 -0.09 0.10 -0.04 14 35 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 15 1 0.21 0.10 -0.05 -0.11 -0.06 -0.07 0.05 -0.33 0.10 16 1 -0.08 -0.19 0.13 -0.19 -0.12 0.28 0.02 0.01 -0.10 17 1 -0.21 0.21 -0.33 -0.09 0.04 -0.31 0.21 -0.15 -0.31 18 1 -0.06 0.20 0.05 -0.17 0.22 0.14 0.07 0.04 0.06 19 1 -0.06 -0.06 -0.09 -0.12 -0.21 -0.19 0.08 0.36 0.21 20 1 0.09 -0.02 -0.11 -0.24 0.16 0.14 -0.10 -0.05 0.01 21 1 -0.32 0.12 -0.08 0.33 -0.01 0.10 -0.20 -0.33 0.11 16 17 18 A A A Frequencies -- 886.0204 907.5189 973.7071 Red. masses -- 2.2301 1.4466 2.6043 Frc consts -- 1.0315 0.7019 1.4548 IR Inten -- 4.5160 1.5277 6.5498 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.04 -0.03 0.03 0.01 0.09 -0.06 -0.06 0.10 2 6 -0.09 -0.02 0.08 0.04 -0.06 0.06 0.04 -0.06 0.03 3 6 -0.02 0.08 -0.07 -0.05 -0.02 -0.08 0.14 0.02 -0.07 4 6 0.16 -0.06 -0.02 -0.01 0.01 0.04 -0.16 0.06 0.07 5 6 -0.08 -0.04 0.08 0.02 0.02 0.00 -0.06 0.09 -0.02 6 6 0.00 0.11 -0.08 -0.08 0.02 -0.06 0.05 0.16 -0.08 7 1 -0.20 0.24 -0.16 0.08 -0.01 0.19 -0.07 0.12 -0.46 8 1 -0.09 -0.02 0.02 0.08 0.18 -0.23 -0.07 -0.17 0.09 9 1 -0.10 0.01 0.08 0.20 -0.07 -0.15 -0.16 0.09 0.07 10 6 -0.05 -0.02 0.04 0.02 0.01 0.02 0.06 -0.11 0.01 11 1 0.08 0.09 -0.10 0.09 -0.19 -0.02 0.04 -0.05 0.02 12 1 -0.08 0.37 -0.09 -0.11 0.06 -0.07 0.11 -0.14 0.04 13 1 0.29 -0.31 -0.05 -0.07 0.05 -0.07 0.09 -0.12 0.04 14 35 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 15 1 0.17 -0.22 0.03 0.07 -0.09 0.11 -0.10 -0.03 0.13 16 1 -0.03 0.02 -0.05 0.06 0.19 -0.22 -0.01 -0.23 0.11 17 1 -0.14 0.18 -0.05 0.06 0.02 0.21 0.08 -0.07 -0.40 18 1 -0.07 -0.09 0.09 0.10 0.32 -0.15 -0.10 0.06 0.10 19 1 -0.21 -0.05 0.29 -0.20 -0.27 -0.07 -0.01 -0.14 -0.12 20 1 0.04 -0.05 0.05 0.27 0.19 -0.24 0.10 -0.25 -0.02 21 1 0.19 -0.21 0.07 -0.30 -0.11 -0.05 -0.23 -0.19 0.04 19 20 21 A A A Frequencies -- 985.4305 1012.1461 1047.8368 Red. masses -- 1.4928 1.3973 1.7033 Frc consts -- 0.8541 0.8434 1.1018 IR Inten -- 3.0497 3.7269 0.2908 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.05 -0.05 -0.02 -0.02 -0.06 0.12 -0.01 2 6 0.01 0.01 -0.07 0.08 0.02 -0.01 0.01 -0.09 -0.00 3 6 0.02 -0.01 0.06 -0.07 -0.02 0.01 -0.03 0.11 -0.01 4 6 0.01 0.08 -0.03 0.01 0.02 -0.00 0.00 -0.09 0.05 5 6 -0.06 -0.04 0.03 0.00 0.05 0.06 0.01 -0.00 -0.00 6 6 0.05 -0.03 -0.05 0.04 -0.04 -0.04 0.10 -0.04 -0.02 7 1 0.07 -0.07 -0.10 0.23 -0.22 -0.14 0.14 -0.14 -0.19 8 1 0.18 -0.21 -0.13 -0.10 0.12 0.05 0.19 -0.26 -0.05 9 1 0.03 -0.28 0.01 -0.15 0.36 0.13 0.06 0.01 -0.05 10 6 -0.04 0.01 0.09 -0.05 -0.08 -0.00 -0.00 0.01 0.01 11 1 0.21 -0.22 -0.11 -0.06 0.32 -0.04 0.02 -0.02 -0.00 12 1 -0.28 0.43 -0.17 0.15 0.10 0.06 -0.03 0.03 -0.01 13 1 0.11 -0.19 -0.16 0.32 -0.32 0.12 -0.02 0.02 -0.02 14 35 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 15 1 -0.04 0.24 -0.11 -0.04 0.02 -0.03 0.08 -0.37 0.18 16 1 0.09 -0.12 0.02 -0.05 0.20 -0.05 -0.28 0.18 0.19 17 1 -0.09 0.07 0.06 0.01 -0.01 0.19 -0.18 0.21 -0.05 18 1 0.10 -0.07 -0.11 0.09 0.22 -0.11 -0.20 -0.02 0.16 19 1 0.22 0.14 -0.14 0.06 -0.05 -0.22 -0.02 -0.14 -0.13 20 1 0.10 -0.13 -0.06 -0.10 0.21 -0.03 -0.01 0.04 -0.03 21 1 -0.21 -0.00 -0.03 0.03 -0.11 0.05 -0.10 0.46 -0.13 22 23 24 A A A Frequencies -- 1090.9541 1097.8028 1116.7858 Red. masses -- 1.6398 1.6956 1.3024 Frc consts -- 1.1499 1.2040 0.9571 IR Inten -- 0.1358 1.2766 1.2231 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.05 -0.00 -0.01 0.10 -0.04 -0.00 0.03 0.00 2 6 -0.09 0.00 -0.00 -0.06 -0.05 0.11 -0.02 -0.01 -0.01 3 6 0.04 -0.02 0.03 0.06 -0.06 -0.07 0.01 0.02 0.03 4 6 -0.01 -0.01 -0.04 -0.04 0.08 -0.01 0.04 -0.00 -0.01 5 6 -0.03 0.15 0.03 0.01 -0.05 0.01 -0.09 0.00 0.06 6 6 -0.04 -0.06 -0.02 0.07 -0.06 0.00 0.03 -0.03 -0.05 7 1 0.12 -0.11 0.15 0.15 -0.15 -0.11 0.03 -0.02 -0.03 8 1 0.21 -0.02 -0.25 -0.06 0.02 0.10 -0.03 0.04 -0.01 9 1 0.13 0.35 -0.17 -0.20 -0.16 0.24 -0.30 -0.09 0.28 10 6 0.03 -0.08 0.02 -0.03 0.02 0.00 0.07 0.01 -0.04 11 1 0.08 -0.05 -0.02 -0.03 0.06 -0.01 -0.06 -0.13 0.11 12 1 0.05 -0.02 0.02 -0.02 0.07 -0.01 0.07 -0.30 0.05 13 1 0.13 -0.15 0.03 0.01 -0.02 -0.00 -0.20 0.24 0.03 14 35 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 15 1 -0.42 -0.24 -0.22 0.12 0.30 0.02 -0.10 -0.24 -0.02 16 1 0.15 -0.21 -0.02 0.25 -0.22 -0.19 0.16 -0.19 -0.05 17 1 0.01 -0.05 -0.07 0.15 -0.14 -0.10 -0.31 0.31 0.15 18 1 -0.00 -0.19 -0.00 -0.09 0.03 0.10 0.15 0.02 -0.18 19 1 -0.11 0.06 0.29 -0.28 -0.18 0.23 0.10 0.07 -0.07 20 1 0.11 0.04 -0.06 -0.06 0.45 -0.10 0.03 0.23 -0.09 21 1 -0.02 0.22 -0.10 0.04 0.18 -0.04 -0.04 -0.27 0.07 25 26 27 A A A Frequencies -- 1136.6235 1171.8803 1220.9483 Red. masses -- 1.9534 1.5487 1.4516 Frc consts -- 1.4868 1.2531 1.2750 IR Inten -- 0.7500 0.7917 20.4533 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.08 -0.00 0.07 -0.02 0.06 0.02 0.05 2 6 -0.01 -0.05 -0.06 -0.02 -0.03 0.07 -0.07 -0.01 -0.04 3 6 0.05 0.10 0.03 0.02 -0.06 -0.07 0.05 0.01 0.05 4 6 -0.03 -0.04 0.01 -0.02 0.11 -0.02 -0.08 -0.01 -0.05 5 6 0.14 -0.13 0.05 0.03 -0.04 0.08 0.05 0.03 0.04 6 6 -0.01 0.03 -0.04 0.03 -0.05 -0.03 -0.06 -0.03 -0.04 7 1 -0.02 0.06 0.03 -0.31 0.31 0.27 0.09 -0.09 0.08 8 1 -0.10 0.11 0.02 0.20 -0.17 -0.15 -0.01 0.15 -0.11 9 1 0.22 -0.06 -0.04 0.17 0.10 -0.08 -0.06 0.02 0.14 10 6 -0.10 0.04 -0.07 -0.03 0.00 -0.04 -0.02 -0.02 -0.02 11 1 -0.20 0.43 -0.02 -0.10 0.15 0.01 -0.05 0.13 -0.01 12 1 0.11 0.07 0.05 0.08 -0.04 0.04 0.07 0.01 0.03 13 1 0.07 -0.02 0.12 0.02 0.01 0.08 0.06 -0.06 0.05 14 35 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 1 -0.44 0.02 -0.25 -0.09 -0.18 0.02 0.72 0.04 0.40 16 1 0.11 -0.26 0.05 -0.05 0.12 -0.05 -0.11 -0.02 0.18 17 1 -0.11 0.14 -0.18 -0.02 0.02 0.06 -0.07 0.06 -0.04 18 1 0.14 -0.02 -0.20 -0.24 -0.06 0.27 0.01 -0.19 -0.04 19 1 -0.07 -0.06 0.12 0.28 0.10 -0.36 0.12 0.14 -0.00 20 1 0.14 0.07 -0.11 0.00 -0.10 0.03 0.16 0.02 -0.06 21 1 -0.21 -0.05 -0.00 0.00 -0.26 0.08 -0.08 -0.05 -0.02 28 29 30 A A A Frequencies -- 1246.3684 1289.8304 1303.5496 Red. masses -- 1.5333 1.2572 1.2298 Frc consts -- 1.4034 1.2323 1.2312 IR Inten -- 7.6877 6.7829 13.9153 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.05 -0.01 -0.04 -0.03 0.08 0.00 0.04 2 6 0.03 0.01 -0.04 0.05 0.05 0.06 -0.03 0.01 0.00 3 6 -0.03 -0.02 -0.00 -0.01 -0.03 0.01 0.00 -0.03 -0.05 4 6 0.08 0.02 -0.00 -0.03 0.03 -0.03 0.01 0.03 0.04 5 6 -0.04 -0.03 0.12 0.01 0.01 0.04 0.00 -0.00 -0.06 6 6 -0.04 0.01 -0.10 -0.03 0.04 -0.00 -0.03 0.00 -0.00 7 1 0.11 -0.08 -0.03 0.11 -0.10 -0.12 0.28 -0.28 -0.12 8 1 0.13 -0.05 -0.24 0.11 -0.10 -0.10 -0.32 0.34 0.17 9 1 -0.21 -0.05 0.29 0.18 -0.33 -0.04 -0.04 -0.29 0.05 10 6 0.03 0.02 -0.06 -0.03 -0.01 -0.04 -0.01 -0.00 0.00 11 1 -0.13 0.02 0.09 -0.09 0.14 0.00 -0.00 0.03 -0.02 12 1 0.10 -0.20 0.05 0.10 -0.05 0.04 -0.01 0.01 -0.00 13 1 -0.08 0.15 0.09 0.04 -0.03 0.08 0.03 -0.05 -0.02 14 35 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 15 1 -0.05 0.27 -0.15 0.12 -0.22 0.13 -0.26 -0.17 -0.06 16 1 -0.19 0.24 0.07 0.29 -0.25 -0.19 -0.05 0.09 -0.03 17 1 0.26 -0.27 -0.08 -0.20 0.19 0.21 -0.07 0.07 0.07 18 1 -0.13 -0.07 0.13 0.07 0.17 -0.01 -0.26 -0.16 0.29 19 1 -0.12 -0.05 0.14 -0.06 -0.03 0.03 0.25 0.17 -0.19 20 1 0.10 -0.30 0.04 -0.07 -0.35 0.13 0.16 -0.06 -0.02 21 1 -0.11 0.28 -0.10 0.09 0.36 -0.09 -0.01 0.09 -0.03 31 32 33 A A A Frequencies -- 1338.7005 1350.2111 1371.6350 Red. masses -- 1.2862 1.2950 1.5066 Frc consts -- 1.3581 1.3910 1.6701 IR Inten -- 3.1984 1.2215 6.0344 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.00 -0.02 -0.04 0.03 0.01 -0.01 0.01 2 6 0.03 0.00 0.04 0.00 0.01 0.02 -0.02 0.03 0.00 3 6 -0.02 0.04 -0.04 -0.01 -0.01 0.03 0.06 -0.06 -0.01 4 6 -0.03 -0.10 0.02 -0.00 0.06 -0.01 -0.03 0.05 -0.04 5 6 0.05 -0.02 -0.01 0.05 -0.04 -0.06 -0.07 -0.14 0.06 6 6 -0.04 -0.01 -0.02 0.03 -0.05 -0.07 0.02 0.03 -0.01 7 1 0.01 -0.03 0.06 -0.27 0.27 0.19 0.18 -0.15 -0.17 8 1 0.05 0.03 -0.11 -0.19 0.21 0.07 -0.19 0.11 0.16 9 1 -0.24 0.43 0.14 -0.35 0.22 0.25 0.23 0.60 -0.39 10 6 0.02 0.01 0.03 0.00 0.01 0.04 0.04 0.03 0.01 11 1 0.06 -0.04 -0.00 0.07 -0.02 -0.03 -0.05 -0.05 0.10 12 1 -0.07 0.07 -0.04 -0.08 0.10 -0.04 -0.14 -0.03 -0.07 13 1 -0.07 0.05 -0.05 -0.03 -0.00 -0.08 -0.12 0.13 -0.04 14 35 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 1 0.02 0.44 -0.11 -0.03 -0.41 0.10 0.07 0.01 0.03 16 1 0.26 -0.24 -0.22 0.04 -0.03 -0.00 -0.10 0.14 0.07 17 1 -0.20 0.21 0.05 0.07 -0.08 -0.01 -0.19 0.16 0.07 18 1 -0.18 0.03 0.22 0.11 0.08 -0.10 0.07 0.00 -0.06 19 1 0.14 0.03 -0.18 -0.01 0.01 0.03 -0.06 0.01 0.10 20 1 0.02 -0.24 0.07 -0.00 -0.13 0.04 0.02 -0.05 0.01 21 1 0.00 0.04 -0.01 -0.08 0.42 -0.13 -0.00 0.15 -0.04 34 35 36 A A A Frequencies -- 1387.0632 1403.0871 1404.9945 Red. masses -- 1.4007 1.4688 1.4854 Frc consts -- 1.5878 1.7036 1.7276 IR Inten -- 4.6397 1.2548 3.3530 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.10 -0.02 -0.00 -0.13 0.03 -0.02 0.01 0.05 2 6 0.06 0.03 -0.05 0.01 0.06 -0.05 0.10 0.03 -0.11 3 6 0.06 -0.08 -0.03 0.04 -0.06 -0.02 -0.08 0.03 0.06 4 6 -0.02 0.01 0.02 -0.02 0.01 0.02 -0.00 0.02 -0.05 5 6 0.04 0.02 -0.05 0.05 -0.02 -0.02 -0.04 -0.01 0.02 6 6 -0.01 -0.03 0.00 -0.03 0.07 0.03 0.04 -0.02 -0.02 7 1 0.00 -0.02 0.08 -0.04 0.06 -0.01 -0.04 0.07 0.05 8 1 -0.01 0.04 -0.01 0.29 -0.33 -0.17 -0.15 0.07 0.14 9 1 -0.15 -0.05 0.15 -0.15 0.06 0.16 0.13 0.05 -0.15 10 6 -0.02 -0.01 0.02 -0.01 0.00 0.01 0.01 -0.00 -0.00 11 1 0.05 0.02 -0.05 0.03 0.01 -0.04 -0.02 0.01 0.03 12 1 -0.00 0.06 0.00 0.02 0.04 0.01 -0.03 -0.01 -0.02 13 1 0.02 -0.05 -0.03 -0.01 -0.00 -0.01 -0.02 0.02 -0.01 14 35 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 15 1 -0.09 -0.04 -0.00 -0.08 -0.03 -0.00 0.16 -0.19 0.11 16 1 -0.19 0.16 0.14 -0.08 0.13 0.02 0.30 -0.24 -0.20 17 1 -0.24 0.25 0.23 -0.24 0.21 0.14 0.07 -0.11 0.01 18 1 -0.04 -0.00 0.05 -0.18 -0.15 0.20 -0.43 -0.18 0.46 19 1 -0.37 -0.18 0.41 -0.04 0.06 0.09 -0.17 -0.11 0.19 20 1 -0.03 -0.37 0.13 -0.05 0.60 -0.15 0.08 0.12 -0.10 21 1 -0.06 -0.34 0.09 -0.02 0.17 -0.06 -0.06 -0.15 0.07 37 38 39 A A A Frequencies -- 1415.2940 1440.7103 1504.8261 Red. masses -- 1.5474 1.2318 1.0873 Frc consts -- 1.8262 1.5065 1.4507 IR Inten -- 0.0878 4.7148 3.8975 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.03 0.00 0.01 -0.01 0.03 -0.01 -0.00 2 6 0.00 0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 3 6 0.04 -0.03 -0.04 -0.01 0.00 0.01 -0.01 0.04 -0.07 4 6 -0.01 -0.07 0.02 0.01 0.01 0.00 -0.00 0.00 -0.01 5 6 -0.06 0.10 0.04 0.00 0.01 -0.01 -0.00 -0.01 0.01 6 6 0.09 -0.07 -0.05 -0.02 0.01 0.01 0.00 -0.00 0.01 7 1 -0.30 0.30 0.16 0.07 -0.06 -0.01 -0.04 0.00 -0.08 8 1 -0.23 0.23 0.16 0.06 -0.08 -0.03 0.03 0.06 -0.03 9 1 0.22 -0.26 -0.13 -0.04 -0.04 0.04 0.02 0.04 -0.03 10 6 0.01 -0.05 -0.02 0.07 -0.12 0.02 0.01 0.00 -0.00 11 1 -0.07 0.12 0.04 -0.13 0.55 0.09 -0.04 -0.02 0.04 12 1 0.03 0.09 -0.04 -0.18 0.43 -0.27 -0.04 -0.01 -0.02 13 1 -0.07 0.06 0.10 -0.47 0.31 -0.02 0.02 -0.00 0.02 14 35 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 15 1 0.03 0.43 -0.10 -0.02 -0.08 0.01 -0.01 0.00 -0.02 16 1 -0.10 0.11 0.04 -0.00 -0.00 0.01 -0.27 -0.51 0.31 17 1 -0.20 0.21 0.11 0.06 -0.06 -0.02 0.34 -0.01 0.56 18 1 -0.04 0.03 0.04 0.02 -0.01 -0.02 -0.08 0.09 0.02 19 1 -0.01 0.04 0.07 0.00 -0.01 -0.02 0.07 0.07 0.07 20 1 0.01 0.09 -0.04 -0.01 0.00 0.00 -0.14 0.08 0.14 21 1 -0.04 0.30 -0.08 0.02 -0.08 0.02 -0.18 -0.02 -0.10 40 41 42 A A A Frequencies -- 1515.2426 1518.0832 1524.9147 Red. masses -- 1.0914 1.0812 1.0439 Frc consts -- 1.4764 1.4680 1.4302 IR Inten -- 4.0321 4.8464 7.8691 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.06 -0.00 0.01 -0.01 0.00 0.00 2 6 -0.00 0.04 0.03 -0.01 -0.03 -0.01 -0.00 0.01 0.00 3 6 0.00 0.01 -0.02 0.00 0.00 -0.02 -0.00 0.00 -0.00 4 6 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 5 6 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.02 6 6 0.00 0.03 -0.06 -0.01 0.02 -0.02 -0.00 0.01 -0.00 7 1 0.27 -0.01 0.46 0.11 -0.01 0.19 0.04 -0.02 0.04 8 1 -0.24 -0.40 0.27 -0.07 -0.19 0.09 -0.04 -0.03 0.04 9 1 0.01 -0.01 -0.00 -0.02 0.02 0.01 -0.04 0.06 -0.01 10 6 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.02 -0.02 -0.04 11 1 0.06 0.05 -0.06 0.07 0.07 -0.08 0.04 -0.40 -0.01 12 1 0.02 -0.07 0.04 0.02 -0.07 0.04 0.34 0.48 0.03 13 1 -0.02 -0.02 -0.10 -0.04 -0.02 -0.13 -0.04 0.22 0.62 14 35 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.03 -0.01 0.00 0.01 -0.00 -0.00 -0.04 0.01 16 1 -0.05 -0.11 0.06 -0.09 -0.10 0.09 -0.02 -0.05 0.03 17 1 0.06 0.01 0.11 0.08 0.00 0.13 0.03 -0.00 0.04 18 1 0.19 -0.37 0.00 -0.13 0.30 -0.03 0.02 -0.05 -0.00 19 1 -0.20 -0.20 -0.30 0.16 0.17 0.23 -0.03 -0.02 -0.03 20 1 -0.02 -0.01 0.03 0.35 -0.11 -0.40 0.08 -0.03 -0.08 21 1 -0.03 0.02 -0.03 0.48 0.09 0.25 0.10 0.01 0.06 43 44 45 A A A Frequencies -- 1530.8192 1533.7998 2974.7633 Red. masses -- 1.0755 1.0746 1.0814 Frc consts -- 1.4849 1.4895 5.6380 IR Inten -- 3.1357 6.4456 15.9656 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.00 -0.01 0.03 -0.00 -0.01 0.00 0.00 0.00 2 6 -0.00 -0.04 -0.01 -0.00 -0.04 -0.01 -0.00 0.00 -0.00 3 6 -0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.01 4 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 5 6 -0.02 -0.01 0.02 0.01 0.01 -0.02 -0.05 -0.01 -0.06 6 6 0.00 0.01 -0.02 -0.01 0.02 -0.03 0.00 0.00 0.00 7 1 0.11 -0.02 0.12 0.18 -0.01 0.30 -0.01 -0.02 0.01 8 1 -0.09 -0.12 0.09 -0.13 -0.28 0.15 -0.04 -0.01 -0.05 9 1 0.03 0.01 -0.04 -0.02 -0.03 0.03 0.66 0.17 0.71 10 6 -0.03 -0.01 0.02 0.02 0.01 -0.02 0.00 0.00 0.00 11 1 0.36 0.07 -0.37 -0.32 -0.13 0.33 -0.02 -0.01 -0.02 12 1 0.37 0.03 0.21 -0.28 0.03 -0.18 0.02 -0.01 -0.04 13 1 -0.25 0.12 -0.13 0.23 -0.09 0.21 -0.02 -0.02 0.01 14 35 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.02 0.01 0.01 0.00 -0.01 0.01 0.01 -0.01 -0.02 16 1 0.04 0.07 -0.05 0.05 0.08 -0.06 -0.07 -0.02 -0.08 17 1 -0.03 -0.02 -0.09 -0.06 -0.00 -0.10 0.01 0.01 -0.00 18 1 -0.13 0.28 -0.01 -0.13 0.30 -0.02 0.01 0.00 0.01 19 1 0.16 0.15 0.20 0.17 0.16 0.22 0.00 -0.00 0.00 20 1 -0.20 0.05 0.22 -0.14 0.04 0.15 -0.03 -0.01 -0.03 21 1 -0.26 -0.04 -0.15 -0.16 -0.04 -0.10 -0.00 0.00 0.01 46 47 48 A A A Frequencies -- 3013.5233 3019.6642 3043.0898 Red. masses -- 1.0704 1.0686 1.0579 Frc consts -- 5.7273 5.7407 5.7721 IR Inten -- 20.4367 39.3396 13.5535 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 -0.06 -0.01 -0.03 0.00 -0.00 -0.02 2 6 0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 0.00 0.00 3 6 -0.04 -0.00 -0.06 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 4 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 6 6 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 -0.03 0.05 7 1 0.01 0.01 -0.00 -0.06 -0.07 0.03 0.39 0.51 -0.17 8 1 0.01 0.00 0.01 -0.06 -0.01 -0.07 -0.42 -0.11 -0.47 9 1 0.07 0.02 0.07 0.04 0.01 0.04 -0.02 -0.00 -0.02 10 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.02 0.00 11 1 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.11 0.02 0.12 12 1 0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.10 -0.05 -0.18 13 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.13 -0.15 0.05 14 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 15 1 0.03 -0.01 -0.04 0.01 -0.00 -0.02 0.00 -0.00 -0.00 16 1 0.60 0.18 0.69 0.14 0.04 0.17 0.00 0.00 0.00 17 1 -0.14 -0.17 0.05 -0.03 -0.04 0.01 0.00 0.01 -0.00 18 1 -0.04 -0.02 -0.04 -0.06 -0.03 -0.07 -0.01 -0.00 -0.01 19 1 -0.02 0.04 -0.01 -0.06 0.07 -0.02 0.01 -0.01 0.00 20 1 -0.17 -0.05 -0.16 0.64 0.18 0.60 0.04 0.01 0.04 21 1 -0.03 0.02 0.07 0.13 -0.08 -0.28 -0.08 0.04 0.15 49 50 51 A A A Frequencies -- 3049.6549 3051.5119 3073.6857 Red. masses -- 1.0400 1.0622 1.0922 Frc consts -- 5.6987 5.8273 6.0796 IR Inten -- 36.5346 22.6279 52.9563 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 -0.00 0.01 0.02 0.02 -0.02 -0.07 2 6 0.00 0.00 0.00 -0.00 -0.06 -0.03 0.01 -0.02 0.00 3 6 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 0.00 0.00 4 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 5 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.02 -0.00 -0.00 0.00 0.02 0.02 -0.00 7 1 0.12 0.16 -0.05 0.04 0.05 -0.02 -0.20 -0.27 0.09 8 1 -0.15 -0.04 -0.17 -0.03 -0.01 -0.03 -0.05 -0.01 -0.06 9 1 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 10 6 0.02 -0.04 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 1 -0.29 -0.06 -0.31 -0.00 -0.00 -0.01 0.02 0.00 0.02 12 1 -0.30 0.15 0.55 -0.01 0.00 0.01 0.02 -0.01 -0.03 13 1 0.33 0.40 -0.14 0.00 0.01 -0.00 -0.00 -0.00 0.00 14 35 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 15 1 0.01 -0.01 -0.02 0.00 -0.00 -0.00 -0.01 0.00 0.01 16 1 -0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.02 -0.00 -0.02 17 1 0.01 0.01 -0.00 -0.06 -0.08 0.03 -0.02 -0.03 0.01 18 1 -0.01 -0.00 -0.01 0.43 0.18 0.47 0.04 0.02 0.04 19 1 0.00 -0.00 0.00 -0.41 0.53 -0.14 -0.17 0.23 -0.06 20 1 0.03 0.01 0.02 -0.06 -0.01 -0.05 0.17 0.04 0.14 21 1 -0.04 0.02 0.08 0.11 -0.06 -0.20 -0.39 0.21 0.73 52 53 54 A A A Frequencies -- 3083.7940 3092.6872 3099.0509 Red. masses -- 1.1043 1.1017 1.0948 Frc consts -- 6.1875 6.2087 6.1948 IR Inten -- 27.1559 43.0340 26.4994 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.02 0.01 0.01 0.02 -0.00 -0.00 -0.01 2 6 0.02 -0.01 0.02 0.06 -0.02 0.05 -0.02 -0.00 -0.02 3 6 0.00 -0.00 0.00 -0.02 -0.02 0.01 -0.06 -0.06 0.01 4 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 5 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 6 6 -0.07 -0.05 -0.03 0.02 0.01 0.01 -0.00 -0.00 -0.00 7 1 0.34 0.46 -0.17 -0.08 -0.11 0.04 0.02 0.02 -0.01 8 1 0.44 0.10 0.51 -0.13 -0.03 -0.15 0.04 0.01 0.05 9 1 0.04 0.01 0.05 -0.01 -0.00 -0.02 0.01 0.01 0.01 10 6 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 11 1 -0.03 -0.01 -0.03 0.01 0.00 0.01 -0.01 -0.00 -0.01 12 1 -0.01 0.01 0.02 0.00 -0.00 -0.01 0.00 -0.00 -0.00 13 1 -0.02 -0.03 0.01 0.01 0.01 -0.00 -0.01 -0.01 0.00 14 35 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 15 1 0.00 -0.00 -0.00 -0.02 0.01 0.04 -0.06 0.03 0.11 16 1 -0.01 -0.00 -0.02 -0.01 -0.01 -0.01 0.15 0.04 0.18 17 1 0.01 0.01 -0.00 0.20 0.26 -0.10 0.52 0.68 -0.26 18 1 -0.12 -0.06 -0.14 -0.41 -0.19 -0.45 0.19 0.09 0.22 19 1 -0.16 0.21 -0.05 -0.34 0.46 -0.11 0.07 -0.09 0.02 20 1 0.11 0.03 0.10 -0.15 -0.04 -0.13 0.05 0.02 0.05 21 1 -0.09 0.05 0.17 0.07 -0.04 -0.14 -0.03 0.02 0.06 55 56 57 A A A Frequencies -- 3110.6137 3120.1550 3133.4918 Red. masses -- 1.1017 1.0877 1.1010 Frc consts -- 6.2804 6.2388 6.3694 IR Inten -- 27.1544 21.2659 21.8249 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 2 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.00 -0.00 -0.00 4 6 -0.00 0.00 0.01 0.04 -0.02 -0.07 0.00 -0.00 -0.00 5 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 1 -0.03 -0.03 0.01 0.00 0.01 -0.00 0.02 0.02 -0.01 8 1 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 0.02 0.01 0.03 9 1 0.00 -0.00 0.00 0.02 0.01 0.02 0.04 0.01 0.04 10 6 0.05 0.03 -0.07 0.01 0.00 -0.00 -0.06 -0.04 -0.06 11 1 0.11 0.02 0.09 -0.03 -0.00 -0.03 0.61 0.10 0.63 12 1 -0.31 0.17 0.58 -0.04 0.02 0.06 -0.12 0.05 0.20 13 1 -0.42 -0.54 0.17 -0.05 -0.07 0.02 0.23 0.30 -0.11 14 35 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 15 1 0.05 -0.03 -0.09 -0.48 0.24 0.82 -0.03 0.01 0.05 16 1 -0.00 -0.00 -0.00 0.02 0.00 0.02 0.01 0.00 0.01 17 1 0.01 0.01 -0.00 -0.08 -0.11 0.04 0.00 0.00 -0.00 18 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.00 0.00 0.01 19 1 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 20 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.01 21 1 -0.00 0.00 0.00 0.01 -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 1 and mass 1.00783 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 35 and mass 78.91834 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 -- 994.115199 1582.869190 2080.270566 X 0.997472 -0.065985 -0.026359 Y 0.065705 0.997774 -0.011378 Z 0.027051 0.009618 0.999588 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08713 0.05472 0.04164 Rotational constants (GHZ): 1.81542 1.14017 0.86755 Zero-point vibrational energy 497917.1 (Joules/Mol) 119.00504 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 160.46 249.31 262.11 326.64 389.07 (Kelvin) 453.70 512.52 599.71 651.24 684.72 792.18 955.11 1108.57 1200.87 1225.63 1274.79 1305.72 1400.95 1417.81 1456.25 1507.60 1569.64 1579.49 1606.81 1635.35 1686.07 1756.67 1793.25 1855.78 1875.52 1926.09 1942.65 1973.48 1995.67 2018.73 2021.47 2036.29 2072.86 2165.11 2180.10 2184.18 2194.01 2202.51 2206.80 4280.02 4335.79 4344.62 4378.33 4387.77 4390.45 4422.35 4436.89 4449.69 4458.84 4475.48 4489.21 4508.40 Zero-point correction= 0.189647 (Hartree/Particle) Thermal correction to Energy= 0.197966 Thermal correction to Enthalpy= 0.198910 Thermal correction to Gibbs Free Energy= 0.156118 Sum of electronic and zero-point Energies= -2846.116165 Sum of electronic and thermal Energies= -2846.107846 Sum of electronic and thermal Enthalpies= -2846.106901 Sum of electronic and thermal Free Energies= -2846.149693 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 124.226 32.153 90.063 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.403 Rotational 0.889 2.981 29.572 Vibrational 122.448 26.191 19.088 Vibration 1 0.607 1.940 3.242 Vibration 2 0.627 1.875 2.400 Vibration 3 0.630 1.864 2.306 Vibration 4 0.651 1.800 1.902 Vibration 5 0.674 1.728 1.594 Vibration 6 0.703 1.644 1.334 Vibration 7 0.732 1.562 1.139 Vibration 8 0.780 1.434 0.903 Vibration 9 0.811 1.355 0.788 Vibration 10 0.833 1.304 0.721 Vibration 11 0.906 1.138 0.543 Q Log10(Q) Ln(Q) Total Bot 0.155128D-71 -71.809310 -165.347047 Total V=0 0.264239D+16 15.421998 35.510462 Vib (Bot) 0.260944D-85 -85.583454 -197.063184 Vib (Bot) 1 0.183588D+01 0.263843 0.607521 Vib (Bot) 2 0.116175D+01 0.065114 0.149931 Vib (Bot) 3 0.110167D+01 0.042053 0.096831 Vib (Bot) 4 0.868691D+00 -0.061135 -0.140768 Vib (Bot) 5 0.714520D+00 -0.145986 -0.336145 Vib (Bot) 6 0.597778D+00 -0.223460 -0.514536 Vib (Bot) 7 0.515838D+00 -0.287487 -0.661963 Vib (Bot) 8 0.422278D+00 -0.374401 -0.862091 Vib (Bot) 9 0.378054D+00 -0.422446 -0.972717 Vib (Bot) 10 0.352661D+00 -0.452643 -1.042249 Vib (Bot) 11 0.284862D+00 -0.545366 -1.255752 Vib (V=0) 0.444482D+02 1.647854 3.794324 Vib (V=0) 1 0.240274D+01 0.380708 0.876612 Vib (V=0) 2 0.176478D+01 0.246691 0.568027 Vib (V=0) 3 0.170983D+01 0.232953 0.536393 Vib (V=0) 4 0.150231D+01 0.176759 0.407003 Vib (V=0) 5 0.137209D+01 0.137382 0.316334 Vib (V=0) 6 0.127932D+01 0.106979 0.246328 Vib (V=0) 7 0.121839D+01 0.085787 0.197533 Vib (V=0) 8 0.115446D+01 0.062379 0.143633 Vib (V=0) 9 0.112684D+01 0.051861 0.119415 Vib (V=0) 10 0.111186D+01 0.046049 0.106032 Vib (V=0) 11 0.107545D+01 0.031591 0.072742 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.917904D+08 7.962797 18.335018 Rotational 0.647659D+06 5.811346 13.381120 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002018 0.000005986 0.000000825 2 6 0.000002843 0.000006523 0.000000132 3 6 0.000003831 -0.000009388 -0.000006986 4 6 -0.000004979 0.000017383 0.000005201 5 6 0.000005933 -0.000013986 0.000004614 6 6 -0.000008179 0.000004476 0.000007830 7 1 0.000004620 0.000001516 0.000002910 8 1 -0.000002004 0.000001983 0.000004107 9 1 -0.000000797 0.000002634 0.000000977 10 6 -0.000000166 0.000003992 -0.000000297 11 1 -0.000000890 -0.000000955 0.000000350 12 1 -0.000000689 0.000004490 0.000000068 13 1 -0.000002537 -0.000001851 0.000000649 14 35 -0.000011190 -0.000017327 -0.000008942 15 1 -0.000001024 -0.000008809 -0.000006383 16 1 0.000004623 -0.000000147 -0.000003774 17 1 0.000002755 0.000004704 -0.000004047 18 1 0.000000060 0.000002315 0.000000657 19 1 0.000005404 -0.000001202 0.000002360 20 1 0.000000917 -0.000000571 0.000000212 21 1 -0.000000551 -0.000001765 -0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017383 RMS 0.000005441 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016611 RMS 0.000004260 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 --- 0.00235 0.00454 0.00521 0.00785 0.01614 Eigenvalues --- 0.01684 0.03254 0.03574 0.03844 0.04023 Eigenvalues --- 0.04031 0.04057 0.04340 0.04523 0.04731 Eigenvalues --- 0.04778 0.05172 0.05537 0.05630 0.06448 Eigenvalues --- 0.06634 0.06920 0.07212 0.07557 0.08087 Eigenvalues --- 0.08221 0.09945 0.10483 0.11769 0.12683 Eigenvalues --- 0.14049 0.14188 0.15398 0.16399 0.19681 Eigenvalues --- 0.19917 0.22479 0.24785 0.25153 0.25769 Eigenvalues --- 0.27721 0.28141 0.29232 0.30381 0.32095 Eigenvalues --- 0.32399 0.32566 0.32997 0.33250 0.33529 Eigenvalues --- 0.33633 0.33850 0.33965 0.34051 0.34223 Eigenvalues --- 0.34530 0.34848 Angle between quadratic step and forces= 63.39 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015658 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90337 -0.00000 0.00000 0.00000 0.00000 2.90338 R2 2.90506 -0.00001 0.00000 -0.00001 -0.00001 2.90505 R3 2.07965 0.00000 0.00000 0.00000 0.00000 2.07966 R4 2.07327 0.00000 0.00000 0.00000 0.00000 2.07328 R5 2.90094 -0.00001 0.00000 -0.00001 -0.00001 2.90093 R6 2.07294 0.00000 0.00000 0.00000 0.00000 2.07294 R7 2.07268 -0.00000 0.00000 -0.00000 -0.00000 2.07268 R8 2.88981 -0.00002 0.00000 -0.00002 -0.00002 2.88979 R9 2.08184 0.00000 0.00000 -0.00000 -0.00000 2.08184 R10 2.06916 -0.00000 0.00000 -0.00001 -0.00001 2.06915 R11 2.90107 -0.00002 0.00000 -0.00004 -0.00004 2.90103 R12 3.81483 -0.00001 0.00000 -0.00014 -0.00014 3.81469 R13 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R14 2.90931 -0.00000 0.00000 0.00001 0.00001 2.90932 R15 2.08689 -0.00000 0.00000 -0.00001 -0.00001 2.08688 R16 2.89463 -0.00000 0.00000 0.00000 0.00000 2.89463 R17 2.07385 -0.00000 0.00000 -0.00001 -0.00001 2.07384 R18 2.07473 0.00000 0.00000 -0.00000 -0.00000 2.07473 R19 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 R20 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 R21 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A1 1.95090 -0.00000 0.00000 -0.00000 -0.00000 1.95090 A2 1.90686 0.00000 0.00000 -0.00002 -0.00002 1.90684 A3 1.92140 0.00000 0.00000 0.00002 0.00002 1.92141 A4 1.90508 0.00000 0.00000 -0.00000 -0.00000 1.90508 A5 1.92001 0.00000 0.00000 0.00002 0.00002 1.92002 A6 1.85712 -0.00000 0.00000 -0.00001 -0.00001 1.85711 A7 1.94430 0.00000 0.00000 -0.00001 -0.00001 1.94429 A8 1.91392 -0.00000 0.00000 0.00001 0.00001 1.91392 A9 1.92740 0.00000 0.00000 0.00002 0.00002 1.92743 A10 1.89828 0.00000 0.00000 -0.00000 -0.00000 1.89828 A11 1.91232 -0.00000 0.00000 -0.00003 -0.00003 1.91229 A12 1.86573 0.00000 0.00000 0.00002 0.00002 1.86575 A13 1.96528 -0.00001 0.00000 -0.00005 -0.00005 1.96523 A14 1.91016 0.00001 0.00000 0.00005 0.00005 1.91021 A15 1.93796 -0.00000 0.00000 -0.00001 -0.00001 1.93795 A16 1.86156 -0.00000 0.00000 0.00001 0.00001 1.86157 A17 1.91922 -0.00000 0.00000 -0.00005 -0.00005 1.91917 A18 1.86540 0.00000 0.00000 0.00005 0.00005 1.86545 A19 1.96753 0.00001 0.00000 -0.00007 -0.00007 1.96746 A20 1.89567 -0.00001 0.00000 -0.00003 -0.00003 1.89564 A21 1.94234 -0.00000 0.00000 -0.00002 -0.00002 1.94232 A22 1.93154 -0.00000 0.00000 -0.00002 -0.00002 1.93152 A23 1.93513 -0.00000 0.00000 -0.00001 -0.00001 1.93512 A24 1.78272 0.00001 0.00000 0.00017 0.00017 1.78289 A25 1.94176 -0.00001 0.00000 -0.00006 -0.00006 1.94169 A26 1.80933 -0.00000 0.00000 0.00003 0.00003 1.80936 A27 1.98296 0.00001 0.00000 0.00001 0.00001 1.98297 A28 1.87360 0.00001 0.00000 0.00004 0.00004 1.87364 A29 1.96734 -0.00000 0.00000 -0.00003 -0.00003 1.96731 A30 1.87722 -0.00000 0.00000 0.00002 0.00002 1.87725 A31 1.95604 0.00000 0.00000 -0.00001 -0.00001 1.95603 A32 1.92314 0.00000 0.00000 0.00003 0.00003 1.92316 A33 1.91602 -0.00000 0.00000 0.00001 0.00001 1.91603 A34 1.90487 -0.00000 0.00000 -0.00004 -0.00004 1.90483 A35 1.89749 -0.00000 0.00000 -0.00001 -0.00001 1.89748 A36 1.86381 0.00000 0.00000 0.00002 0.00002 1.86383 A37 1.93715 -0.00000 0.00000 -0.00001 -0.00001 1.93714 A38 1.94170 0.00000 0.00000 0.00003 0.00003 1.94173 A39 1.92784 -0.00001 0.00000 -0.00003 -0.00003 1.92780 A40 1.88140 -0.00000 0.00000 -0.00001 -0.00001 1.88139 A41 1.89082 0.00000 0.00000 0.00001 0.00001 1.89084 A42 1.88297 0.00000 0.00000 0.00001 0.00001 1.88298 D1 -0.93861 -0.00000 0.00000 0.00004 0.00004 -0.93857 D2 1.16374 -0.00000 0.00000 0.00003 0.00003 1.16378 D3 -3.06785 0.00000 0.00000 0.00007 0.00007 -3.06778 D4 1.17180 -0.00000 0.00000 0.00002 0.00002 1.17182 D5 -3.00903 -0.00000 0.00000 0.00001 0.00001 -3.00902 D6 -0.95744 0.00000 0.00000 0.00005 0.00005 -0.95739 D7 -3.07798 -0.00000 0.00000 0.00001 0.00001 -3.07797 D8 -0.97563 -0.00000 0.00000 0.00000 0.00000 -0.97562 D9 1.07596 0.00000 0.00000 0.00004 0.00004 1.07600 D10 0.95421 0.00000 0.00000 -0.00003 -0.00003 0.95419 D11 3.07900 -0.00000 0.00000 -0.00007 -0.00007 3.07893 D12 -1.15623 0.00000 0.00000 -0.00001 -0.00001 -1.15624 D13 -1.15723 0.00000 0.00000 0.00000 0.00000 -1.15723 D14 0.96756 -0.00000 0.00000 -0.00004 -0.00004 0.96752 D15 3.01551 0.00000 0.00000 0.00001 0.00001 3.01553 D16 3.09438 0.00000 0.00000 0.00000 0.00000 3.09438 D17 -1.06402 -0.00000 0.00000 -0.00004 -0.00004 -1.06406 D18 0.98394 0.00000 0.00000 0.00002 0.00002 0.98395 D19 0.92140 0.00000 0.00000 0.00009 0.00009 0.92150 D20 -1.14581 0.00000 0.00000 0.00007 0.00007 -1.14574 D21 3.08218 -0.00000 0.00000 -0.00001 -0.00001 3.08216 D22 -1.19012 0.00000 0.00000 0.00009 0.00009 -1.19002 D23 3.02585 0.00000 0.00000 0.00008 0.00008 3.02593 D24 0.97065 -0.00000 0.00000 -0.00001 -0.00001 0.97064 D25 3.05935 0.00000 0.00000 0.00009 0.00009 3.05944 D26 0.99214 0.00000 0.00000 0.00007 0.00007 0.99221 D27 -1.06306 -0.00000 0.00000 -0.00001 -0.00001 -1.06308 D28 -0.91738 -0.00001 0.00000 -0.00024 -0.00024 -0.91762 D29 1.22971 -0.00001 0.00000 -0.00033 -0.00033 1.22938 D30 -3.10427 -0.00000 0.00000 -0.00016 -0.00016 -3.10444 D31 1.17812 -0.00000 0.00000 -0.00020 -0.00020 1.17792 D32 -2.95798 -0.00000 0.00000 -0.00029 -0.00029 -2.95827 D33 -1.00878 0.00000 0.00000 -0.00012 -0.00012 -1.00890 D34 -3.08850 -0.00000 0.00000 -0.00016 -0.00016 -3.08866 D35 -0.94141 -0.00000 0.00000 -0.00025 -0.00025 -0.94166 D36 1.00779 0.00000 0.00000 -0.00008 -0.00008 1.00771 D37 0.91404 0.00000 0.00000 0.00025 0.00025 0.91429 D38 -1.09447 -0.00000 0.00000 0.00021 0.00021 -1.09425 D39 -3.12659 -0.00000 0.00000 0.00016 0.00016 -3.12643 D40 -1.21290 0.00001 0.00000 0.00035 0.00035 -1.21256 D41 3.06177 0.00001 0.00000 0.00031 0.00031 3.06208 D42 1.02965 0.00001 0.00000 0.00026 0.00026 1.02991 D43 3.10485 0.00000 0.00000 0.00016 0.00016 3.10501 D44 1.09634 -0.00000 0.00000 0.00013 0.00013 1.09646 D45 -0.93579 -0.00000 0.00000 0.00007 0.00007 -0.93571 D46 -0.93286 0.00000 0.00000 -0.00012 -0.00012 -0.93298 D47 -3.06807 -0.00000 0.00000 -0.00012 -0.00012 -3.06819 D48 1.18826 0.00000 0.00000 -0.00012 -0.00012 1.18813 D49 1.03546 0.00000 0.00000 -0.00009 -0.00009 1.03536 D50 -1.09976 -0.00000 0.00000 -0.00009 -0.00009 -1.09985 D51 -3.12662 -0.00000 0.00000 -0.00010 -0.00010 -3.12671 D52 3.09944 -0.00000 0.00000 -0.00006 -0.00006 3.09938 D53 0.96422 -0.00000 0.00000 -0.00006 -0.00006 0.96417 D54 -1.06263 -0.00000 0.00000 -0.00006 -0.00006 -1.06269 D55 -1.14531 0.00000 0.00000 -0.00021 -0.00021 -1.14552 D56 0.94960 0.00000 0.00000 -0.00021 -0.00021 0.94939 D57 3.04030 0.00000 0.00000 -0.00020 -0.00020 3.04010 D58 1.08407 -0.00000 0.00000 -0.00032 -0.00032 1.08376 D59 -3.10420 -0.00000 0.00000 -0.00031 -0.00031 -3.10451 D60 -1.01350 -0.00000 0.00000 -0.00030 -0.00030 -1.01381 D61 -3.13726 -0.00000 0.00000 -0.00027 -0.00027 -3.13752 D62 -1.04234 0.00000 0.00000 -0.00027 -0.00027 -1.04261 D63 1.04835 0.00000 0.00000 -0.00026 -0.00026 1.04810 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000945 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-1.417996D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5364 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5373 -DE/DX = 0.0 ! ! R3 R(1,20) 1.1005 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0971 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5351 -DE/DX = 0.0 ! ! R6 R(2,18) 1.097 -DE/DX = 0.0 ! ! R7 R(2,19) 1.0968 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5292 -DE/DX = 0.0 ! ! R9 R(3,16) 1.1017 -DE/DX = 0.0 ! ! R10 R(3,17) 1.095 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5352 -DE/DX = 0.0 ! ! R12 R(4,14) 2.0187 -DE/DX = 0.0 ! ! R13 R(4,15) 1.0917 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5395 -DE/DX = 0.0 ! ! R15 R(5,9) 1.1043 -DE/DX = 0.0 ! ! R16 R(5,10) 1.5318 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0974 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0979 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0943 -DE/DX = 0.0 ! ! R20 R(10,12) 1.0968 -DE/DX = 0.0 ! ! R21 R(10,13) 1.0959 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.7783 -DE/DX = 0.0 ! ! A2 A(2,1,20) 109.2547 -DE/DX = 0.0 ! ! A3 A(2,1,21) 110.0881 -DE/DX = 0.0 ! ! A4 A(6,1,20) 109.1531 -DE/DX = 0.0 ! ! A5 A(6,1,21) 110.0083 -DE/DX = 0.0 ! ! A6 A(20,1,21) 106.4049 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.4002 -DE/DX = 0.0 ! ! A8 A(1,2,18) 109.6594 -DE/DX = 0.0 ! ! A9 A(1,2,19) 110.4321 -DE/DX = 0.0 ! ! A10 A(3,2,18) 108.7635 -DE/DX = 0.0 ! ! A11 A(3,2,19) 109.5676 -DE/DX = 0.0 ! ! A12 A(18,2,19) 106.8986 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.6024 -DE/DX = 0.0 ! ! A14 A(2,3,16) 109.4439 -DE/DX = 0.0 ! ! A15 A(2,3,17) 111.0368 -DE/DX = 0.0 ! ! A16 A(4,3,16) 106.6595 -DE/DX = 0.0 ! ! A17 A(4,3,17) 109.9631 -DE/DX = 0.0 ! ! A18 A(16,3,17) 106.8794 -DE/DX = 0.0 ! ! A19 A(3,4,5) 112.7309 -DE/DX = 0.0 ! ! A20 A(3,4,14) 108.6138 -DE/DX = 0.0 ! ! A21 A(3,4,15) 111.2877 -DE/DX = 0.0 ! ! A22 A(5,4,14) 110.669 -DE/DX = 0.0 ! ! A23 A(5,4,15) 110.8747 -DE/DX = 0.0 ! ! A24 A(14,4,15) 102.1426 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.2546 -DE/DX = 0.0 ! ! A26 A(4,5,9) 103.6672 -DE/DX = 0.0 ! ! A27 A(4,5,10) 113.6153 -DE/DX = 0.0 ! ! A28 A(6,5,9) 107.3494 -DE/DX = 0.0 ! ! A29 A(6,5,10) 112.7205 -DE/DX = 0.0 ! ! A30 A(9,5,10) 107.557 -DE/DX = 0.0 ! ! A31 A(1,6,5) 112.0728 -DE/DX = 0.0 ! ! A32 A(1,6,7) 110.1877 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.7796 -DE/DX = 0.0 ! ! A34 A(5,6,7) 109.1408 -DE/DX = 0.0 ! ! A35 A(5,6,8) 108.7181 -DE/DX = 0.0 ! ! A36 A(7,6,8) 106.7882 -DE/DX = 0.0 ! ! A37 A(5,10,11) 110.9903 -DE/DX = 0.0 ! ! A38 A(5,10,12) 111.2512 -DE/DX = 0.0 ! ! A39 A(5,10,13) 110.4568 -DE/DX = 0.0 ! ! A40 A(11,10,12) 107.7963 -DE/DX = 0.0 ! ! A41 A(11,10,13) 108.3363 -DE/DX = 0.0 ! ! A42 A(12,10,13) 107.8864 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -53.7782 -DE/DX = 0.0 ! ! D2 D(6,1,2,18) 66.6776 -DE/DX = 0.0 ! ! D3 D(6,1,2,19) -175.7748 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) 67.1393 -DE/DX = 0.0 ! ! D5 D(20,1,2,18) -172.4048 -DE/DX = 0.0 ! ! D6 D(20,1,2,19) -54.8572 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -176.3553 -DE/DX = 0.0 ! ! D8 D(21,1,2,18) -55.8994 -DE/DX = 0.0 ! ! D9 D(21,1,2,19) 61.6482 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 54.6724 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 176.4135 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -66.2471 -DE/DX = 0.0 ! ! D13 D(20,1,6,5) -66.3042 -DE/DX = 0.0 ! ! D14 D(20,1,6,7) 55.4368 -DE/DX = 0.0 ! ! D15 D(20,1,6,8) 172.7763 -DE/DX = 0.0 ! ! D16 D(21,1,6,5) 177.295 -DE/DX = 0.0 ! ! D17 D(21,1,6,7) -60.9639 -DE/DX = 0.0 ! ! D18 D(21,1,6,8) 56.3755 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 52.7926 -DE/DX = 0.0 ! ! D20 D(1,2,3,16) -65.6501 -DE/DX = 0.0 ! ! D21 D(1,2,3,17) 176.5957 -DE/DX = 0.0 ! ! D22 D(18,2,3,4) -68.1887 -DE/DX = 0.0 ! ! D23 D(18,2,3,16) 173.3686 -DE/DX = 0.0 ! ! D24 D(18,2,3,17) 55.6144 -DE/DX = 0.0 ! ! D25 D(19,2,3,4) 175.2879 -DE/DX = 0.0 ! ! D26 D(19,2,3,16) 56.8452 -DE/DX = 0.0 ! ! D27 D(19,2,3,17) -60.909 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -52.5618 -DE/DX = 0.0 ! ! D29 D(2,3,4,14) 70.4572 -DE/DX = 0.0 ! ! D30 D(2,3,4,15) -177.8617 -DE/DX = 0.0 ! ! D31 D(16,3,4,5) 67.5013 -DE/DX = 0.0 ! ! D32 D(16,3,4,14) -169.4796 -DE/DX = 0.0 ! ! D33 D(16,3,4,15) -57.7986 -DE/DX = 0.0 ! ! D34 D(17,3,4,5) -176.9579 -DE/DX = 0.0 ! ! D35 D(17,3,4,14) -53.9389 -DE/DX = 0.0 ! ! D36 D(17,3,4,15) 57.7422 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 52.3707 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -62.7084 -DE/DX = 0.0 ! ! D39 D(3,4,5,10) -179.1404 -DE/DX = 0.0 ! ! D40 D(14,4,5,6) -69.4943 -DE/DX = 0.0 ! ! D41 D(14,4,5,9) 175.4266 -DE/DX = 0.0 ! ! D42 D(14,4,5,10) 58.9947 -DE/DX = 0.0 ! ! D43 D(15,4,5,6) 177.8946 -DE/DX = 0.0 ! ! D44 D(15,4,5,9) 62.8154 -DE/DX = 0.0 ! ! D45 D(15,4,5,10) -53.6165 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -53.4488 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) -175.7877 -DE/DX = 0.0 ! ! D48 D(4,5,6,8) 68.0821 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 59.3272 -DE/DX = 0.0 ! ! D50 D(9,5,6,7) -63.0116 -DE/DX = 0.0 ! ! D51 D(9,5,6,8) -179.1419 -DE/DX = 0.0 ! ! D52 D(10,5,6,1) 177.5848 -DE/DX = 0.0 ! ! D53 D(10,5,6,7) 55.2459 -DE/DX = 0.0 ! ! D54 D(10,5,6,8) -60.8843 -DE/DX = 0.0 ! ! D55 D(4,5,10,11) -65.6217 -DE/DX = 0.0 ! ! D56 D(4,5,10,12) 54.4082 -DE/DX = 0.0 ! ! D57 D(4,5,10,13) 174.1961 -DE/DX = 0.0 ! ! D58 D(6,5,10,11) 62.1127 -DE/DX = 0.0 ! ! D59 D(6,5,10,12) -177.8575 -DE/DX = 0.0 ! ! D60 D(6,5,10,13) -58.0695 -DE/DX = 0.0 ! ! D61 D(9,5,10,11) -179.7516 -DE/DX = 0.0 ! ! D62 D(9,5,10,12) -59.7217 -DE/DX = 0.0 ! ! D63 D(9,5,10,13) 60.0663 -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 0.877054D+00 0.222925D+01 0.743597D+01 x 0.152351D+00 0.387238D+00 0.129169D+01 y -0.767663D+00 -0.195121D+01 -0.650852D+01 z -0.395860D+00 -0.100618D+01 -0.335624D+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 0.873363D+02 0.129419D+02 0.143998D+02 aniso 0.153511D+02 0.227481D+01 0.253106D+01 xx 0.822677D+02 0.121908D+02 0.135641D+02 yx 0.449860D+01 0.666624D+00 0.741719D+00 yy 0.916650D+02 0.135834D+02 0.151135D+02 zx -0.272424D+01 -0.403691D+00 -0.449167D+00 zy 0.532969D+01 0.789778D+00 0.878747D+00 zz 0.880762D+02 0.130515D+02 0.145218D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00122583 -0.00040818 -0.00059317 6 0.51175432 2.54678015 -1.29607174 6 3.34123136 3.18667586 -1.28974402 6 4.96402211 1.05688452 -2.37672719 6 4.44250656 -1.50412564 -1.11757366 6 1.60248041 -2.13462211 -1.14630444 1 1.28783666 -3.90234372 -0.10851480 1 1.01653764 -2.47819945 -3.10669532 1 4.99151214 -1.19623098 0.87212747 6 6.07651233 -3.65845481 -2.15089585 1 5.62286419 -4.04835546 -4.13048247 1 8.09272556 -3.19017692 -2.04340282 1 5.76659438 -5.39014048 -1.05820506 35 4.35255918 0.85793903 -6.13697764 1 6.97140717 1.52465197 -2.28764050 1 3.98022362 3.48355550 0.66923462 1 3.70698878 4.94678912 -2.31426823 1 -0.15173195 2.47712761 -3.25872416 1 -0.54478950 4.06224622 -0.35634185 1 0.42886204 0.16276732 2.02754850 1 -2.01484191 -0.47531477 -0.13578835 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.877054D+00 0.222925D+01 0.743597D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.877054D+00 0.222925D+01 0.743597D+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 0.873363D+02 0.129419D+02 0.143998D+02 aniso 0.153511D+02 0.227481D+01 0.253106D+01 xx 0.827362D+02 0.122602D+02 0.136414D+02 yx -0.394459D+01 -0.584528D+00 -0.650375D+00 yy 0.853520D+02 0.126479D+02 0.140726D+02 zx -0.503138D+01 -0.745574D+00 -0.829563D+00 zy -0.185801D+01 -0.275328D+00 -0.306344D+00 zz 0.939206D+02 0.139176D+02 0.154854D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-8\Freq\RB3LYP\6-31G(d)\C7H13Br1\BESSELMAN\26-Jul-20 20\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C7H13Br S,R-1-bromo-2-methylcyclohexane\\0,1\C,-0.0006670905,0.0 003087685,-0.0001600634\C,0.0048567028,-0.007626844,1.5362089717\C,1.4 361300684,-0.0135783916,2.0911740775\C,2.2951695265,1.1119693147,1.513 4977911\C,2.2826500449,1.1397099823,-0.0213817223\C,0.8433299872,1.153 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THERE'S A SUCKER BORN EVERY MINUTE -- PHINEAS TAYLOR (P.T.) BARNUM Job cpu time: 0 days 0 hours 26 minutes 37.0 seconds. Elapsed time: 0 days 0 hours 2 minutes 28.7 seconds. File lengths (MBytes): RWF= 78 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sun Jul 26 10:59:09 2020.