Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/509384/Gau-28928.inp" -scrdir="/scratch/webmo-13362/509384/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 28929. 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 24-Jul-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------- C7H13Cl 1-bromo-1-methylcyclohexane ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 Cl 5 B8 6 A7 1 D6 0 C 5 B9 6 A8 1 D7 0 H 10 B10 5 A9 6 D8 0 H 10 B11 5 A10 6 D9 0 H 10 B12 5 A11 6 D10 0 H 4 B13 3 A12 2 D11 0 H 4 B14 3 A13 2 D12 0 H 3 B15 2 A14 1 D13 0 H 3 B16 2 A15 1 D14 0 H 2 B17 1 A16 6 D15 0 H 2 B18 1 A17 6 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 Variables: B1 1.53624 B2 1.53624 B3 1.53505 B4 1.53416 B5 1.53505 B6 1.0956 B7 1.10218 B8 2.04084 B9 1.52494 B10 1.09396 B11 1.09396 B12 1.09866 B13 1.10218 B14 1.0956 B15 1.09672 B16 1.09702 B17 1.1007 B18 1.09707 B19 1.09672 B20 1.09702 A1 111.43567 A2 111.5403 A3 113.81134 A4 111.5403 A5 110.92349 A6 109.08646 A7 107.30246 A8 112.34921 A9 111.24643 A10 111.24643 A11 109.34605 A12 109.08646 A13 110.92349 A14 109.67274 A15 110.40868 A16 109.28008 A17 110.1135 A18 109.67274 A19 110.40868 D1 54.53498 D2 -52.69523 D3 -54.53498 D4 176.96506 D5 -65.7689 D6 67.59255 D7 -176.83103 D8 -177.09145 D9 -56.16737 D10 63.37059 D11 65.7689 D12 -176.96506 D13 -66.14003 D14 176.28622 D15 66.33808 D16 -177.02894 D17 66.14003 D18 -176.28622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5362 estimate D2E/DX2 ! ! R2 R(1,6) 1.535 estimate D2E/DX2 ! ! R3 R(1,20) 1.0967 estimate D2E/DX2 ! ! R4 R(1,21) 1.097 estimate D2E/DX2 ! ! R5 R(2,3) 1.5362 estimate D2E/DX2 ! ! R6 R(2,18) 1.1007 estimate D2E/DX2 ! ! R7 R(2,19) 1.0971 estimate D2E/DX2 ! ! R8 R(3,4) 1.535 estimate D2E/DX2 ! ! R9 R(3,16) 1.0967 estimate D2E/DX2 ! ! R10 R(3,17) 1.097 estimate D2E/DX2 ! ! R11 R(4,5) 1.5342 estimate D2E/DX2 ! ! R12 R(4,14) 1.1022 estimate D2E/DX2 ! ! R13 R(4,15) 1.0956 estimate D2E/DX2 ! ! R14 R(5,6) 1.5342 estimate D2E/DX2 ! ! R15 R(5,9) 2.0408 estimate D2E/DX2 ! ! R16 R(5,10) 1.5249 estimate D2E/DX2 ! ! R17 R(6,7) 1.0956 estimate D2E/DX2 ! ! R18 R(6,8) 1.1022 estimate D2E/DX2 ! ! R19 R(10,11) 1.094 estimate D2E/DX2 ! ! R20 R(10,12) 1.094 estimate D2E/DX2 ! ! R21 R(10,13) 1.0987 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.5403 estimate D2E/DX2 ! ! A2 A(2,1,20) 109.6727 estimate D2E/DX2 ! ! A3 A(2,1,21) 110.4087 estimate D2E/DX2 ! ! A4 A(6,1,20) 108.8588 estimate D2E/DX2 ! ! A5 A(6,1,21) 109.3126 estimate D2E/DX2 ! ! A6 A(20,1,21) 106.9249 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.4357 estimate D2E/DX2 ! ! A8 A(1,2,18) 109.2801 estimate D2E/DX2 ! ! A9 A(1,2,19) 110.1135 estimate D2E/DX2 ! ! A10 A(3,2,18) 109.2801 estimate D2E/DX2 ! ! A11 A(3,2,19) 110.1135 estimate D2E/DX2 ! ! A12 A(18,2,19) 106.4861 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.5403 estimate D2E/DX2 ! ! A14 A(2,3,16) 109.6727 estimate D2E/DX2 ! ! A15 A(2,3,17) 110.4087 estimate D2E/DX2 ! ! A16 A(4,3,16) 108.8588 estimate D2E/DX2 ! ! A17 A(4,3,17) 109.3126 estimate D2E/DX2 ! ! A18 A(16,3,17) 106.9249 estimate D2E/DX2 ! ! A19 A(3,4,5) 113.8113 estimate D2E/DX2 ! ! A20 A(3,4,14) 109.0865 estimate D2E/DX2 ! ! A21 A(3,4,15) 110.9235 estimate D2E/DX2 ! ! A22 A(5,4,14) 106.2633 estimate D2E/DX2 ! ! A23 A(5,4,15) 109.6949 estimate D2E/DX2 ! ! A24 A(14,4,15) 106.7151 estimate D2E/DX2 ! ! A25 A(4,5,6) 111.5379 estimate D2E/DX2 ! ! A26 A(4,5,9) 107.3025 estimate D2E/DX2 ! ! A27 A(4,5,10) 112.3492 estimate D2E/DX2 ! ! A28 A(6,5,9) 107.3025 estimate D2E/DX2 ! ! A29 A(6,5,10) 112.3492 estimate D2E/DX2 ! ! A30 A(9,5,10) 105.5527 estimate D2E/DX2 ! ! A31 A(1,6,5) 113.8113 estimate D2E/DX2 ! ! A32 A(1,6,7) 110.9235 estimate D2E/DX2 ! ! A33 A(1,6,8) 109.0865 estimate D2E/DX2 ! ! A34 A(5,6,7) 109.6949 estimate D2E/DX2 ! ! A35 A(5,6,8) 106.2633 estimate D2E/DX2 ! ! A36 A(7,6,8) 106.7151 estimate D2E/DX2 ! ! A37 A(5,10,11) 111.2464 estimate D2E/DX2 ! ! A38 A(5,10,12) 111.2464 estimate D2E/DX2 ! ! A39 A(5,10,13) 109.346 estimate D2E/DX2 ! ! A40 A(11,10,12) 108.3667 estimate D2E/DX2 ! ! A41 A(11,10,13) 108.2702 estimate D2E/DX2 ! ! A42 A(12,10,13) 108.2702 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -54.535 estimate D2E/DX2 ! ! D2 D(6,1,2,18) 66.3381 estimate D2E/DX2 ! ! D3 D(6,1,2,19) -177.0289 estimate D2E/DX2 ! ! D4 D(20,1,2,3) 66.14 estimate D2E/DX2 ! ! D5 D(20,1,2,18) -172.9869 estimate D2E/DX2 ! ! D6 D(20,1,2,19) -56.3539 estimate D2E/DX2 ! ! D7 D(21,1,2,3) -176.2862 estimate D2E/DX2 ! ! D8 D(21,1,2,18) -55.4132 estimate D2E/DX2 ! ! D9 D(21,1,2,19) 61.2198 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 52.6952 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 176.9651 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -65.7689 estimate D2E/DX2 ! ! D13 D(20,1,6,5) -68.4549 estimate D2E/DX2 ! ! D14 D(20,1,6,7) 55.8149 estimate D2E/DX2 ! ! D15 D(20,1,6,8) 173.081 estimate D2E/DX2 ! ! D16 D(21,1,6,5) 175.0784 estimate D2E/DX2 ! ! D17 D(21,1,6,7) -60.6518 estimate D2E/DX2 ! ! D18 D(21,1,6,8) 56.6143 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 54.535 estimate D2E/DX2 ! ! D20 D(1,2,3,16) -66.14 estimate D2E/DX2 ! ! D21 D(1,2,3,17) 176.2862 estimate D2E/DX2 ! ! D22 D(18,2,3,4) -66.3381 estimate D2E/DX2 ! ! D23 D(18,2,3,16) 172.9869 estimate D2E/DX2 ! ! D24 D(18,2,3,17) 55.4132 estimate D2E/DX2 ! ! D25 D(19,2,3,4) 177.0289 estimate D2E/DX2 ! ! D26 D(19,2,3,16) 56.3539 estimate D2E/DX2 ! ! D27 D(19,2,3,17) -61.2198 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -52.6952 estimate D2E/DX2 ! ! D29 D(2,3,4,14) 65.7689 estimate D2E/DX2 ! ! D30 D(2,3,4,15) -176.9651 estimate D2E/DX2 ! ! D31 D(16,3,4,5) 68.4549 estimate D2E/DX2 ! ! D32 D(16,3,4,14) -173.081 estimate D2E/DX2 ! ! D33 D(16,3,4,15) -55.8149 estimate D2E/DX2 ! ! D34 D(17,3,4,5) -175.0784 estimate D2E/DX2 ! ! D35 D(17,3,4,14) -56.6143 estimate D2E/DX2 ! ! D36 D(17,3,4,15) 60.6518 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 49.6554 estimate D2E/DX2 ! ! D38 D(3,4,5,9) -67.5925 estimate D2E/DX2 ! ! D39 D(3,4,5,10) 176.831 estimate D2E/DX2 ! ! D40 D(14,4,5,6) -70.4142 estimate D2E/DX2 ! ! D41 D(14,4,5,9) 172.3378 estimate D2E/DX2 ! ! D42 D(14,4,5,10) 56.7614 estimate D2E/DX2 ! ! D43 D(15,4,5,6) 174.5844 estimate D2E/DX2 ! ! D44 D(15,4,5,9) 57.3364 estimate D2E/DX2 ! ! D45 D(15,4,5,10) -58.24 estimate D2E/DX2 ! ! D46 D(4,5,6,1) -49.6554 estimate D2E/DX2 ! ! D47 D(4,5,6,7) -174.5844 estimate D2E/DX2 ! ! D48 D(4,5,6,8) 70.4142 estimate D2E/DX2 ! ! D49 D(9,5,6,1) 67.5925 estimate D2E/DX2 ! ! D50 D(9,5,6,7) -57.3364 estimate D2E/DX2 ! ! D51 D(9,5,6,8) -172.3378 estimate D2E/DX2 ! ! D52 D(10,5,6,1) -176.831 estimate D2E/DX2 ! ! D53 D(10,5,6,7) 58.24 estimate D2E/DX2 ! ! D54 D(10,5,6,8) -56.7614 estimate D2E/DX2 ! ! D55 D(4,5,10,11) 56.1674 estimate D2E/DX2 ! ! D56 D(4,5,10,12) 177.0915 estimate D2E/DX2 ! ! D57 D(4,5,10,13) -63.3706 estimate D2E/DX2 ! ! D58 D(6,5,10,11) -177.0915 estimate D2E/DX2 ! ! D59 D(6,5,10,12) -56.1674 estimate D2E/DX2 ! ! D60 D(6,5,10,13) 63.3706 estimate D2E/DX2 ! ! D61 D(9,5,10,11) -60.462 estimate D2E/DX2 ! ! D62 D(9,5,10,12) 60.462 estimate D2E/DX2 ! ! D63 D(9,5,10,13) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 126 maximum allowed number of steps= 126. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.536239 3 6 0 1.429975 0.000000 2.097668 4 6 0 2.257350 1.162932 1.532503 5 6 0 2.253222 1.238779 0.000223 6 6 0 0.828440 1.162932 -0.563601 7 1 0 0.866032 1.122318 -1.657806 8 1 0 0.340411 2.114898 -0.298296 9 17 0 3.267123 -0.391956 -0.690951 10 6 0 3.020043 2.448802 -0.522517 11 1 0 4.048623 2.457453 -0.150102 12 1 0 3.049289 2.457453 -1.616050 13 1 0 2.523404 3.368472 -0.183960 14 1 0 1.832042 2.114898 1.889818 15 1 0 3.289605 1.122318 1.897396 16 1 0 1.926306 -0.944445 1.843761 17 1 0 1.411102 0.066596 3.192497 18 1 0 -0.533133 0.891752 1.899675 19 1 0 -0.553413 -0.868886 1.913499 20 1 0 0.417731 -0.944445 -0.369207 21 1 0 -1.025996 0.066596 -0.382545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536239 0.000000 3 C 2.538708 1.536239 0.000000 4 C 2.965907 2.539302 1.535047 0.000000 5 C 2.571300 2.995151 2.571300 1.534162 0.000000 6 C 1.535047 2.539302 2.965907 2.536816 1.534162 7 H 2.181268 3.494500 3.959951 3.480730 2.164929 8 H 2.162788 2.820317 3.376475 2.816508 2.124981 9 Cl 3.362311 3.973424 3.362311 2.895007 2.040836 10 C 3.923049 4.399519 3.923049 2.541313 1.524935 11 H 4.738455 5.027342 4.236609 2.777698 2.175139 12 H 4.236609 5.027342 4.738455 3.495188 2.175139 13 H 4.212839 4.546786 4.212839 2.807390 2.154650 14 H 3.376475 2.820317 2.162788 1.102179 2.124981 15 H 3.959951 3.494500 2.181268 1.095603 2.164929 16 H 2.828795 2.167302 1.096717 2.155808 2.876103 17 H 3.491086 2.176886 1.097015 2.161867 3.503397 18 H 2.165229 1.100699 2.165229 2.827570 3.390003 19 H 2.173179 1.097066 2.173179 3.489101 3.997509 20 H 1.096717 2.167302 2.828795 3.382563 2.876103 21 H 1.097015 2.176886 3.491086 3.955973 3.503397 6 7 8 9 10 6 C 0.000000 7 H 1.095603 0.000000 8 H 1.102179 1.763451 0.000000 9 Cl 2.895007 2.998845 3.873517 0.000000 10 C 2.541313 2.772760 2.709649 2.856453 0.000000 11 H 3.495188 3.766250 3.726948 3.003729 1.093958 12 H 2.777698 2.559480 3.031806 3.003729 1.093958 13 H 2.807390 3.156630 2.519917 3.866649 1.098665 14 H 2.816508 3.808414 2.648170 3.873517 2.709649 15 H 3.480730 4.302692 3.808414 2.998845 2.772760 16 H 3.382563 4.201982 4.057468 2.920239 4.278978 17 H 3.955973 4.993705 4.186592 4.328539 4.697332 18 H 2.827570 3.829686 2.662750 4.775060 4.573454 19 H 3.489101 4.328272 3.820199 4.648345 5.450763 20 H 2.155808 2.476484 3.061141 2.920239 4.278978 21 H 2.161867 2.514083 2.463677 4.328539 4.697332 11 12 13 14 15 11 H 0.000000 12 H 1.774168 0.000000 13 H 1.776906 1.776906 0.000000 14 H 3.031806 3.726948 2.519917 0.000000 15 H 2.559480 3.766250 3.156630 1.763451 0.000000 16 H 4.478016 4.980391 4.803065 3.061141 2.476484 17 H 4.883204 5.614444 4.851810 2.463677 2.514083 18 H 5.257898 5.257898 4.451752 2.662750 3.829686 19 H 6.041665 6.041665 5.641041 3.820199 4.328272 20 H 4.980391 4.478016 4.803065 4.057468 4.201982 21 H 5.614444 4.883204 4.851810 4.186592 4.993705 16 17 18 19 20 16 H 0.000000 17 H 1.762591 0.000000 18 H 3.069786 2.476353 0.000000 19 H 2.481849 2.523941 1.760809 0.000000 20 H 2.678250 3.833370 3.069786 2.481849 0.000000 21 H 3.833370 4.326704 2.476353 2.523941 1.762591 21 21 H 0.000000 Stoichiometry C7H13Cl Framework group CS[SG(C3H3Cl),X(C4H10)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.638917 -1.328588 1.269354 2 6 0 1.294469 -1.893409 -0.000000 3 6 0 0.638917 -1.328588 -1.269354 4 6 0 0.638917 0.206459 -1.268408 5 6 0 0.037146 0.825059 0.000000 6 6 0 0.638917 0.206459 1.268408 7 1 0 0.121951 0.598266 2.151346 8 1 0 1.679004 0.566900 1.324085 9 17 0 -1.956907 0.390590 0.000000 10 6 0 0.123893 2.347525 0.000000 11 1 0 -0.355406 2.771906 -0.887084 12 1 0 -0.355406 2.771906 0.887084 13 1 0 1.179547 2.651924 0.000000 14 1 0 1.679004 0.566900 -1.324085 15 1 0 0.121951 0.598266 -2.151346 16 1 0 -0.396593 -1.683045 -1.339125 17 1 0 1.161392 -1.690845 -2.163352 18 1 0 2.365361 -1.638990 -0.000000 19 1 0 1.234726 -2.988847 -0.000000 20 1 0 -0.396593 -1.683045 1.339125 21 1 0 1.161392 -1.690845 2.163352 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2033850 1.3166869 1.2520806 Standard basis: 6-31G(d) (6D, 7F) There are 93 symmetry adapted cartesian basis functions of A' symmetry. There are 57 symmetry adapted cartesian basis functions of A" symmetry. There are 93 symmetry adapted basis functions of A' symmetry. There are 57 symmetry adapted basis functions of A" symmetry. 150 basis functions, 300 primitive gaussians, 150 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 476.1895506123 Hartrees. NAtoms= 21 NActive= 21 NUniq= 14 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 3.71D-03 NBF= 93 57 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 93 57 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=96360055. 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) = -734.790411925 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0060 ********************************************************************** 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.50824 -10.26659 -10.19595 -10.19594 -10.19146 Alpha occ. eigenvalues -- -10.18321 -10.18265 -10.18261 -9.42285 -7.18616 Alpha occ. eigenvalues -- -7.17757 -7.17751 -0.85597 -0.78761 -0.75038 Alpha occ. eigenvalues -- -0.74885 -0.68927 -0.62143 -0.58927 -0.53760 Alpha occ. eigenvalues -- -0.48067 -0.45292 -0.45133 -0.44504 -0.42581 Alpha occ. eigenvalues -- -0.40153 -0.38673 -0.38289 -0.36397 -0.35014 Alpha occ. eigenvalues -- -0.33609 -0.32174 -0.31296 -0.31090 -0.27991 Alpha occ. eigenvalues -- -0.27784 Alpha virt. eigenvalues -- -0.02159 0.07651 0.10700 0.12234 0.12860 Alpha virt. eigenvalues -- 0.14938 0.15553 0.15765 0.16747 0.17127 Alpha virt. eigenvalues -- 0.17847 0.17938 0.18632 0.19124 0.19764 Alpha virt. eigenvalues -- 0.24152 0.24280 0.25342 0.26025 0.26857 Alpha virt. eigenvalues -- 0.28139 0.40525 0.44291 0.47671 0.48653 Alpha virt. eigenvalues -- 0.48714 0.51380 0.54276 0.54488 0.55514 Alpha virt. eigenvalues -- 0.56891 0.58865 0.63158 0.64562 0.65186 Alpha virt. eigenvalues -- 0.67935 0.69518 0.71318 0.72688 0.73855 Alpha virt. eigenvalues -- 0.77671 0.79182 0.81348 0.82622 0.85133 Alpha virt. eigenvalues -- 0.87178 0.87305 0.89205 0.89357 0.90070 Alpha virt. eigenvalues -- 0.90410 0.92482 0.92728 0.93503 0.94675 Alpha virt. eigenvalues -- 0.96419 0.96487 0.97746 0.98051 1.00395 Alpha virt. eigenvalues -- 1.03960 1.07334 1.09918 1.18252 1.20646 Alpha virt. eigenvalues -- 1.35106 1.36508 1.40034 1.40880 1.45151 Alpha virt. eigenvalues -- 1.51267 1.60669 1.65838 1.69830 1.73395 Alpha virt. eigenvalues -- 1.74227 1.81676 1.82836 1.88780 1.89949 Alpha virt. eigenvalues -- 1.90129 1.92028 1.95456 1.98226 1.98626 Alpha virt. eigenvalues -- 2.01135 2.05905 2.09370 2.14199 2.18686 Alpha virt. eigenvalues -- 2.22151 2.22342 2.29987 2.33065 2.36357 Alpha virt. eigenvalues -- 2.37483 2.38695 2.42529 2.44050 2.48472 Alpha virt. eigenvalues -- 2.61252 2.63304 2.69719 2.71466 2.78244 Alpha virt. eigenvalues -- 2.79311 4.10111 4.21297 4.24785 4.29111 Alpha virt. eigenvalues -- 4.33402 4.54002 4.54426 4.61951 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.001256 0.382044 -0.044302 -0.013443 -0.033491 0.373962 2 C 0.382044 4.994856 0.382044 -0.042720 -0.015508 -0.042720 3 C -0.044302 0.382044 5.001256 0.373962 -0.033491 -0.013443 4 C -0.013443 -0.042720 0.373962 5.086173 0.358183 -0.054188 5 C -0.033491 -0.015508 -0.033491 0.358183 4.986746 0.358183 6 C 0.373962 -0.042720 -0.013443 -0.054188 0.358183 5.086173 7 H -0.029515 0.004381 0.000001 0.005248 -0.033011 0.367693 8 H -0.039814 -0.003546 -0.000464 -0.003719 -0.036630 0.357506 9 Cl -0.007344 -0.000495 -0.007344 -0.052447 0.243768 -0.052447 10 C 0.004255 0.000168 0.004255 -0.054403 0.355735 -0.054403 11 H -0.000148 0.000002 0.000020 -0.003723 -0.027998 0.004822 12 H 0.000020 0.000002 -0.000148 0.004822 -0.027998 -0.003723 13 H -0.000037 0.000016 -0.000037 -0.003896 -0.027211 -0.003896 14 H -0.000464 -0.003546 -0.039814 0.357506 -0.036630 -0.003719 15 H 0.000001 0.004381 -0.029515 0.367693 -0.033011 0.005248 16 H -0.003829 -0.036741 0.377395 -0.037003 -0.006361 -0.000574 17 H 0.004853 -0.032955 0.367523 -0.032911 0.004551 0.000095 18 H -0.042940 0.371979 -0.042940 -0.003885 -0.001091 -0.003885 19 H -0.032036 0.370792 -0.032036 0.004690 0.000259 0.004690 20 H 0.377395 -0.036741 -0.003829 -0.000574 -0.006361 -0.037003 21 H 0.367523 -0.032955 0.004853 0.000095 0.004551 -0.032911 7 8 9 10 11 12 1 C -0.029515 -0.039814 -0.007344 0.004255 -0.000148 0.000020 2 C 0.004381 -0.003546 -0.000495 0.000168 0.000002 0.000002 3 C 0.000001 -0.000464 -0.007344 0.004255 0.000020 -0.000148 4 C 0.005248 -0.003719 -0.052447 -0.054403 -0.003723 0.004822 5 C -0.033011 -0.036630 0.243768 0.355735 -0.027998 -0.027998 6 C 0.367693 0.357506 -0.052447 -0.054403 0.004822 -0.003723 7 H 0.567474 -0.032754 -0.001775 -0.004063 -0.000081 0.004122 8 H -0.032754 0.605908 0.004343 -0.003818 -0.000022 0.000027 9 Cl -0.001775 0.004343 17.120280 -0.052851 -0.001045 -0.001045 10 C -0.004063 -0.003818 -0.052851 5.153913 0.369938 0.369938 11 H -0.000081 -0.000022 -0.001045 0.369938 0.539317 -0.026597 12 H 0.004122 0.000027 -0.001045 0.369938 -0.026597 0.539317 13 H 0.000003 0.002985 0.004374 0.355837 -0.028112 -0.028112 14 H -0.000083 0.002335 0.004343 -0.003818 0.000027 -0.000022 15 H -0.000155 -0.000083 -0.001775 -0.004063 0.004122 -0.000081 16 H -0.000022 0.000072 0.009020 0.000075 0.000002 0.000003 17 H 0.000011 -0.000030 0.000072 -0.000130 -0.000002 0.000002 18 H -0.000035 0.004758 0.000044 -0.000066 0.000001 0.000001 19 H -0.000148 -0.000039 -0.000026 0.000005 -0.000000 -0.000000 20 H -0.003778 0.005486 0.009020 0.000075 0.000003 0.000002 21 H -0.002088 -0.004713 0.000072 -0.000130 0.000002 -0.000002 13 14 15 16 17 18 1 C -0.000037 -0.000464 0.000001 -0.003829 0.004853 -0.042940 2 C 0.000016 -0.003546 0.004381 -0.036741 -0.032955 0.371979 3 C -0.000037 -0.039814 -0.029515 0.377395 0.367523 -0.042940 4 C -0.003896 0.357506 0.367693 -0.037003 -0.032911 -0.003885 5 C -0.027211 -0.036630 -0.033011 -0.006361 0.004551 -0.001091 6 C -0.003896 -0.003719 0.005248 -0.000574 0.000095 -0.003885 7 H 0.000003 -0.000083 -0.000155 -0.000022 0.000011 -0.000035 8 H 0.002985 0.002335 -0.000083 0.000072 -0.000030 0.004758 9 Cl 0.004374 0.004343 -0.001775 0.009020 0.000072 0.000044 10 C 0.355837 -0.003818 -0.004063 0.000075 -0.000130 -0.000066 11 H -0.028112 0.000027 0.004122 0.000002 -0.000002 0.000001 12 H -0.028112 -0.000022 -0.000081 0.000003 0.000002 0.000001 13 H 0.572645 0.002985 0.000003 -0.000007 -0.000003 -0.000001 14 H 0.002985 0.605908 -0.032754 0.005486 -0.004713 0.004758 15 H 0.000003 -0.032754 0.567474 -0.003778 -0.002088 -0.000035 16 H -0.000007 0.005486 -0.003778 0.562943 -0.034285 0.005514 17 H -0.000003 -0.004713 -0.002088 -0.034285 0.603291 -0.004632 18 H -0.000001 0.004758 -0.000035 0.005514 -0.004632 0.623911 19 H 0.000000 -0.000039 -0.000148 -0.004009 -0.002175 -0.036611 20 H -0.000007 0.000072 -0.000022 0.003326 -0.000033 0.005514 21 H -0.000003 -0.000030 0.000011 -0.000033 -0.000156 -0.004632 19 20 21 1 C -0.032036 0.377395 0.367523 2 C 0.370792 -0.036741 -0.032955 3 C -0.032036 -0.003829 0.004853 4 C 0.004690 -0.000574 0.000095 5 C 0.000259 -0.006361 0.004551 6 C 0.004690 -0.037003 -0.032911 7 H -0.000148 -0.003778 -0.002088 8 H -0.000039 0.005486 -0.004713 9 Cl -0.000026 0.009020 0.000072 10 C 0.000005 0.000075 -0.000130 11 H -0.000000 0.000003 0.000002 12 H -0.000000 0.000002 -0.000002 13 H 0.000000 -0.000007 -0.000003 14 H -0.000039 0.000072 -0.000030 15 H -0.000148 -0.000022 0.000011 16 H -0.004009 0.003326 -0.000033 17 H -0.002175 -0.000033 -0.000156 18 H -0.036611 0.005514 -0.004632 19 H 0.595388 -0.004009 -0.002175 20 H -0.004009 0.562943 -0.034285 21 H -0.002175 -0.034285 0.603291 Mulliken charges: 1 1 C -0.263948 2 C -0.262739 3 C -0.263948 4 C -0.255459 5 C 0.006816 6 C -0.255459 7 H 0.158572 8 H 0.142212 9 Cl -0.216739 10 C -0.436449 11 H 0.169473 12 H 0.169473 13 H 0.152473 14 H 0.142212 15 H 0.158572 16 H 0.162806 17 H 0.133713 18 H 0.124273 19 H 0.137627 20 H 0.162806 21 H 0.133713 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032571 2 C -0.000839 3 C 0.032571 4 C 0.045326 5 C 0.006816 6 C 0.045326 9 Cl -0.216739 10 C 0.054968 Electronic spatial extent (au): = 1194.2704 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0067 Y= 0.3793 Z= -0.0000 Tot= 3.0305 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.1546 YY= -55.6523 ZZ= -56.5560 XY= 1.4958 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0336 YY= 2.4687 ZZ= 1.5650 XY= 1.4958 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4485 YYY= 3.7280 ZZZ= -0.0000 XYY= -1.5003 XXY= -1.3815 XXZ= 0.0000 XZZ= -1.2184 YZZ= 1.3688 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -538.2513 YYYY= -679.8668 ZZZZ= -371.9111 XXXY= 110.2328 XXXZ= 0.0000 YYYX= 99.5389 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -207.3825 XXZZ= -153.9512 YYZZ= -175.5287 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 30.2611 N-N= 4.761895506123D+02 E-N=-2.680447982761D+03 KE= 7.304358183951D+02 Symmetry A' KE= 6.017770380604D+02 Symmetry A" KE= 1.286587803347D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000319948 -0.000424796 0.000249338 2 6 -0.000162194 0.000099741 0.000110567 3 6 -0.000115164 -0.000424796 -0.000388939 4 6 0.002876489 -0.005418223 -0.002517485 5 6 0.005162137 -0.007509637 -0.003519017 6 6 0.003394578 -0.005418223 -0.001757487 7 1 0.000051180 0.000227883 0.000082020 8 1 0.001421609 0.000211958 0.000332019 9 17 -0.014835208 0.024438188 0.010113127 10 6 0.003051875 -0.005559853 -0.002080456 11 1 -0.000134500 0.000077911 0.000122956 12 1 -0.000163605 0.000077911 0.000080262 13 1 -0.000563805 -0.001186717 0.000384345 14 1 0.000210483 0.000211958 -0.001444613 15 1 -0.000057643 0.000227883 -0.000077614 16 1 -0.000161724 0.000079753 0.000116797 17 1 -0.000045162 0.000067472 -0.000007137 18 1 -0.000119159 0.000007632 0.000081230 19 1 0.000047547 0.000066730 -0.000032413 20 1 -0.000167821 0.000079753 0.000107853 21 1 -0.000009862 0.000067472 0.000044646 ------------------------------------------------------------------- Cartesian Forces: Max 0.024438188 RMS 0.004281377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030322755 RMS 0.002853005 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 --- 0.00436 0.00467 0.00472 0.00558 0.01815 Eigenvalues --- 0.01941 0.03495 0.03708 0.03803 0.04047 Eigenvalues --- 0.04770 0.04789 0.05018 0.05423 0.05529 Eigenvalues --- 0.05712 0.05749 0.06291 0.07128 0.07940 Eigenvalues --- 0.08106 0.08110 0.08112 0.08402 0.08454 Eigenvalues --- 0.08639 0.08921 0.12072 0.12228 0.13627 Eigenvalues --- 0.14762 0.16000 0.16000 0.16000 0.16538 Eigenvalues --- 0.18458 0.21085 0.27437 0.27646 0.27767 Eigenvalues --- 0.28953 0.28962 0.28963 0.29896 0.33442 Eigenvalues --- 0.33442 0.33605 0.33830 0.34009 0.34014 Eigenvalues --- 0.34014 0.34048 0.34048 0.34173 0.34173 Eigenvalues --- 0.34359 0.34359 RFO step: Lambda=-7.71251749D-03 EMin= 4.36100901D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02524100 RMS(Int)= 0.00108820 Iteration 2 RMS(Cart)= 0.00104446 RMS(Int)= 0.00018282 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00018282 ClnCor: largest displacement from symmetrization is 8.35D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90307 -0.00031 0.00000 -0.00063 -0.00075 2.90233 R2 2.90082 0.00031 0.00000 0.00104 0.00103 2.90185 R3 2.07250 -0.00017 0.00000 -0.00048 -0.00048 2.07201 R4 2.07306 -0.00000 0.00000 -0.00001 -0.00001 2.07305 R5 2.90307 -0.00031 0.00000 -0.00063 -0.00075 2.90233 R6 2.08002 0.00009 0.00000 0.00026 0.00026 2.08028 R7 2.07315 -0.00009 0.00000 -0.00025 -0.00025 2.07290 R8 2.90082 0.00031 0.00000 0.00104 0.00103 2.90185 R9 2.07250 -0.00017 0.00000 -0.00048 -0.00048 2.07201 R10 2.07306 -0.00000 0.00000 -0.00001 -0.00001 2.07305 R11 2.89915 -0.00359 0.00000 -0.01243 -0.01231 2.88683 R12 2.08282 -0.00037 0.00000 -0.00107 -0.00107 2.08175 R13 2.07039 -0.00009 0.00000 -0.00025 -0.00025 2.07014 R14 2.89915 -0.00359 0.00000 -0.01243 -0.01231 2.88683 R15 3.85662 -0.03032 0.00000 -0.21060 -0.21060 3.64602 R16 2.88171 -0.00362 0.00000 -0.01179 -0.01179 2.86992 R17 2.07039 -0.00009 0.00000 -0.00025 -0.00025 2.07014 R18 2.08282 -0.00037 0.00000 -0.00107 -0.00107 2.08175 R19 2.06728 -0.00008 0.00000 -0.00024 -0.00024 2.06704 R20 2.06728 -0.00008 0.00000 -0.00024 -0.00024 2.06704 R21 2.07618 -0.00062 0.00000 -0.00179 -0.00179 2.07438 A1 1.94675 -0.00016 0.00000 0.00108 0.00090 1.94764 A2 1.91415 -0.00005 0.00000 -0.00151 -0.00137 1.91278 A3 1.92699 0.00008 0.00000 0.00025 0.00023 1.92722 A4 1.89994 0.00017 0.00000 0.00144 0.00145 1.90139 A5 1.90787 -0.00000 0.00000 -0.00115 -0.00105 1.90682 A6 1.86619 -0.00002 0.00000 -0.00014 -0.00017 1.86602 A7 1.94492 -0.00098 0.00000 -0.00357 -0.00359 1.94133 A8 1.90730 0.00033 0.00000 0.00299 0.00295 1.91025 A9 1.92184 0.00028 0.00000 -0.00110 -0.00107 1.92078 A10 1.90730 0.00033 0.00000 0.00299 0.00295 1.91025 A11 1.92184 0.00028 0.00000 -0.00110 -0.00107 1.92078 A12 1.85853 -0.00018 0.00000 0.00005 0.00005 1.85859 A13 1.94675 -0.00016 0.00000 0.00108 0.00090 1.94764 A14 1.91415 -0.00005 0.00000 -0.00151 -0.00137 1.91278 A15 1.92699 0.00008 0.00000 0.00025 0.00023 1.92722 A16 1.89994 0.00017 0.00000 0.00144 0.00145 1.90139 A17 1.90787 -0.00000 0.00000 -0.00115 -0.00105 1.90682 A18 1.86619 -0.00002 0.00000 -0.00014 -0.00017 1.86602 A19 1.98638 0.00083 0.00000 0.00433 0.00438 1.99076 A20 1.90392 0.00056 0.00000 0.00342 0.00338 1.90730 A21 1.93598 -0.00018 0.00000 0.00378 0.00376 1.93974 A22 1.85465 -0.00145 0.00000 -0.01583 -0.01577 1.83888 A23 1.91454 -0.00003 0.00000 0.00284 0.00272 1.91725 A24 1.86253 0.00018 0.00000 0.00041 0.00040 1.86293 A25 1.94670 0.00083 0.00000 0.02016 0.01943 1.96614 A26 1.87278 -0.00101 0.00000 -0.02241 -0.02215 1.85063 A27 1.96086 0.00113 0.00000 0.02198 0.02090 1.98176 A28 1.87278 -0.00101 0.00000 -0.02241 -0.02215 1.85063 A29 1.96086 0.00113 0.00000 0.02198 0.02090 1.98176 A30 1.84224 -0.00144 0.00000 -0.02703 -0.02660 1.81564 A31 1.98638 0.00083 0.00000 0.00433 0.00438 1.99076 A32 1.93598 -0.00018 0.00000 0.00378 0.00376 1.93974 A33 1.90392 0.00056 0.00000 0.00342 0.00338 1.90730 A34 1.91454 -0.00003 0.00000 0.00284 0.00272 1.91725 A35 1.85465 -0.00145 0.00000 -0.01583 -0.01577 1.83888 A36 1.86253 0.00018 0.00000 0.00041 0.00040 1.86293 A37 1.94162 0.00031 0.00000 0.00272 0.00271 1.94433 A38 1.94162 0.00031 0.00000 0.00272 0.00271 1.94433 A39 1.90845 -0.00189 0.00000 -0.01298 -0.01299 1.89546 A40 1.89136 0.00007 0.00000 0.00357 0.00356 1.89491 A41 1.88967 0.00062 0.00000 0.00205 0.00204 1.89171 A42 1.88967 0.00062 0.00000 0.00205 0.00204 1.89171 D1 -0.95181 -0.00009 0.00000 -0.00824 -0.00814 -0.95995 D2 1.15782 -0.00009 0.00000 -0.00480 -0.00478 1.15303 D3 -3.08974 0.00004 0.00000 -0.00362 -0.00360 -3.09334 D4 1.15436 -0.00002 0.00000 -0.00674 -0.00666 1.14770 D5 -3.01919 -0.00002 0.00000 -0.00330 -0.00331 -3.02250 D6 -0.98356 0.00011 0.00000 -0.00212 -0.00213 -0.98569 D7 -3.07677 -0.00003 0.00000 -0.00768 -0.00757 -3.08435 D8 -0.96714 -0.00003 0.00000 -0.00424 -0.00422 -0.97136 D9 1.06849 0.00009 0.00000 -0.00306 -0.00304 1.06545 D10 0.91971 -0.00053 0.00000 -0.01750 -0.01736 0.90235 D11 3.08862 -0.00007 0.00000 -0.00740 -0.00732 3.08131 D12 -1.14788 0.00039 0.00000 -0.00261 -0.00253 -1.15041 D13 -1.19476 -0.00047 0.00000 -0.01727 -0.01717 -1.21194 D14 0.97415 -0.00001 0.00000 -0.00717 -0.00713 0.96702 D15 3.02083 0.00045 0.00000 -0.00238 -0.00235 3.01848 D16 3.05569 -0.00053 0.00000 -0.01726 -0.01720 3.03850 D17 -1.05857 -0.00007 0.00000 -0.00716 -0.00716 -1.06573 D18 0.98811 0.00039 0.00000 -0.00237 -0.00237 0.98573 D19 0.95181 0.00009 0.00000 0.00824 0.00814 0.95995 D20 -1.15436 0.00002 0.00000 0.00674 0.00666 -1.14770 D21 3.07677 0.00003 0.00000 0.00768 0.00757 3.08435 D22 -1.15782 0.00009 0.00000 0.00480 0.00478 -1.15303 D23 3.01919 0.00002 0.00000 0.00330 0.00331 3.02250 D24 0.96714 0.00003 0.00000 0.00424 0.00422 0.97136 D25 3.08974 -0.00004 0.00000 0.00362 0.00360 3.09334 D26 0.98356 -0.00011 0.00000 0.00212 0.00213 0.98569 D27 -1.06849 -0.00009 0.00000 0.00306 0.00304 -1.06545 D28 -0.91971 0.00053 0.00000 0.01750 0.01736 -0.90235 D29 1.14788 -0.00039 0.00000 0.00261 0.00253 1.15041 D30 -3.08862 0.00007 0.00000 0.00740 0.00732 -3.08131 D31 1.19476 0.00047 0.00000 0.01727 0.01717 1.21194 D32 -3.02083 -0.00045 0.00000 0.00238 0.00235 -3.01848 D33 -0.97415 0.00001 0.00000 0.00717 0.00713 -0.96702 D34 -3.05569 0.00053 0.00000 0.01726 0.01720 -3.03850 D35 -0.98811 -0.00039 0.00000 0.00237 0.00237 -0.98573 D36 1.05857 0.00007 0.00000 0.00716 0.00716 1.06573 D37 0.86665 -0.00158 0.00000 -0.03685 -0.03699 0.82966 D38 -1.17971 -0.00022 0.00000 -0.00736 -0.00738 -1.18709 D39 3.08628 0.00153 0.00000 0.02698 0.02711 3.11339 D40 -1.22896 -0.00179 0.00000 -0.03292 -0.03308 -1.26204 D41 3.00786 -0.00042 0.00000 -0.00343 -0.00347 3.00439 D42 0.99067 0.00132 0.00000 0.03091 0.03102 1.02169 D43 3.04707 -0.00122 0.00000 -0.02638 -0.02654 3.02054 D44 1.00071 0.00014 0.00000 0.00311 0.00307 1.00378 D45 -1.01648 0.00189 0.00000 0.03744 0.03756 -0.97892 D46 -0.86665 0.00158 0.00000 0.03685 0.03699 -0.82966 D47 -3.04707 0.00122 0.00000 0.02638 0.02654 -3.02054 D48 1.22896 0.00179 0.00000 0.03292 0.03308 1.26204 D49 1.17971 0.00022 0.00000 0.00736 0.00738 1.18709 D50 -1.00071 -0.00014 0.00000 -0.00311 -0.00307 -1.00378 D51 -3.00786 0.00042 0.00000 0.00343 0.00347 -3.00439 D52 -3.08628 -0.00153 0.00000 -0.02698 -0.02711 -3.11339 D53 1.01648 -0.00189 0.00000 -0.03744 -0.03756 0.97892 D54 -0.99067 -0.00132 0.00000 -0.03091 -0.03102 -1.02169 D55 0.98031 -0.00175 0.00000 -0.03584 -0.03610 0.94420 D56 3.09083 -0.00123 0.00000 -0.02755 -0.02781 3.06302 D57 -1.10603 -0.00149 0.00000 -0.03170 -0.03196 -1.13798 D58 -3.09083 0.00123 0.00000 0.02755 0.02781 -3.06302 D59 -0.98031 0.00175 0.00000 0.03584 0.03610 -0.94420 D60 1.10603 0.00149 0.00000 0.03170 0.03196 1.13798 D61 -1.05526 -0.00026 0.00000 -0.00415 -0.00415 -1.05941 D62 1.05526 0.00026 0.00000 0.00415 0.00415 1.05941 D63 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.030323 0.000450 NO RMS Force 0.002853 0.000300 NO Maximum Displacement 0.210105 0.001800 NO RMS Displacement 0.026064 0.001200 NO Predicted change in Energy=-4.148468D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003347 -0.006264 -0.000008 2 6 0 0.000601 -0.002408 1.535830 3 6 0 1.431205 -0.006264 2.094555 4 6 0 2.259781 1.158938 1.534361 5 6 0 2.238339 1.262353 0.010369 6 6 0 0.827600 1.158938 -0.566543 7 1 0 0.875254 1.114183 -1.660059 8 1 0 0.336550 2.110847 -0.309074 9 17 0 3.195288 -0.280773 -0.641981 10 6 0 3.029449 2.441223 -0.528929 11 1 0 4.057283 2.436849 -0.154753 12 1 0 3.056784 2.436849 -1.622411 13 1 0 2.544576 3.368922 -0.198392 14 1 0 1.840664 2.110847 1.897350 15 1 0 3.295073 1.114183 1.889636 16 1 0 1.924538 -0.950617 1.835619 17 1 0 1.414591 0.055359 3.189709 18 1 0 -0.532416 0.889618 1.899186 19 1 0 -0.552885 -0.871057 1.913139 20 1 0 0.424664 -0.950617 -0.364585 21 1 0 -1.022125 0.055359 -0.384773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535845 0.000000 3 C 2.534950 1.535845 0.000000 4 C 2.967065 2.540201 1.535595 0.000000 5 C 2.569958 2.989000 2.569958 1.527647 0.000000 6 C 1.535595 2.540201 2.967065 2.542624 1.527647 7 H 2.184352 3.496498 3.957475 3.481844 2.161084 8 H 2.165341 2.825309 3.384946 2.828992 2.106842 9 Cl 3.267410 3.876386 3.267410 2.772076 1.929391 10 C 3.927754 4.405506 3.927754 2.548296 1.518695 11 H 4.735730 5.026401 4.233730 2.777980 2.171465 12 H 4.233730 5.026401 4.735730 3.497638 2.171465 13 H 4.229548 4.565654 4.229548 2.822688 2.138924 14 H 3.384946 2.825309 2.165341 1.101612 2.106842 15 H 3.957475 3.496498 2.184352 1.095469 2.161084 16 H 2.819982 2.165758 1.096461 2.157166 2.885696 17 H 3.488509 2.176699 1.097012 2.161576 3.499085 18 H 2.167160 1.100839 2.167160 2.828780 3.373965 19 H 2.171956 1.096932 2.171956 3.489333 3.995360 20 H 1.096461 2.165758 2.819982 3.379922 2.885696 21 H 1.097012 2.176699 3.488509 3.958771 3.499085 6 7 8 9 10 6 C 0.000000 7 H 1.095469 0.000000 8 H 1.101612 1.763151 0.000000 9 Cl 2.772076 2.892221 3.742065 0.000000 10 C 2.548296 2.771471 2.721983 2.729386 0.000000 11 H 3.497638 3.760412 3.738174 2.892385 1.093832 12 H 2.777980 2.551458 3.038224 2.892385 1.093832 13 H 2.822688 3.163377 2.543694 3.733694 1.097717 14 H 2.828992 3.818444 2.670330 3.742065 2.721983 15 H 3.481844 4.296028 3.818444 2.892221 2.771471 16 H 3.379922 4.193347 4.061276 2.863913 4.279778 17 H 3.958771 4.993219 4.198652 4.238598 4.704082 18 H 2.828780 3.834083 2.668878 4.660807 4.581496 19 H 3.489333 4.329954 3.823751 4.574480 5.456007 20 H 2.157166 2.478847 3.063234 2.863913 4.279778 21 H 2.161576 2.519427 2.465108 4.238598 4.704082 11 12 13 14 15 11 H 0.000000 12 H 1.776236 0.000000 13 H 1.777343 1.777343 0.000000 14 H 3.038224 3.738174 2.543694 0.000000 15 H 2.551458 3.760412 3.163377 1.763151 0.000000 16 H 4.470470 4.971405 4.814567 3.063234 2.478847 17 H 4.882698 5.614694 4.871939 2.465108 2.519427 18 H 5.260981 5.260981 4.473774 2.668878 3.834083 19 H 6.039210 6.039210 5.659527 3.823751 4.329954 20 H 4.971405 4.470470 4.814567 4.061276 4.193347 21 H 5.614694 4.882698 4.871939 4.198652 4.993219 16 17 18 19 20 16 H 0.000000 17 H 1.762269 0.000000 18 H 3.070363 2.480378 0.000000 19 H 2.479911 2.521673 1.760850 0.000000 20 H 2.662803 3.824258 3.070363 2.479911 0.000000 21 H 3.824258 4.326026 2.480378 2.521673 1.762269 21 21 H 0.000000 Stoichiometry C7H13Cl Framework group CS[SG(C3H3Cl),X(C4H10)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.604845 -1.336218 1.267475 2 6 0 1.265507 -1.898225 -0.000000 3 6 0 0.604845 -1.336218 -1.267475 4 6 0 0.604845 0.199372 -1.271312 5 6 0 0.034280 0.825412 0.000000 6 6 0 0.604845 0.199372 1.271312 7 1 0 0.078440 0.592238 2.148014 8 1 0 1.642768 0.562950 1.335165 9 17 0 -1.849600 0.408825 0.000000 10 6 0 0.075603 2.343545 0.000000 11 1 0 -0.411746 2.756104 -0.888118 12 1 0 -0.411746 2.756104 0.888118 13 1 0 1.125115 2.665270 0.000000 14 1 0 1.642768 0.562950 -1.335165 15 1 0 0.078440 0.592238 -2.148014 16 1 0 -0.430214 -1.692296 -1.331402 17 1 0 1.123475 -1.700182 -2.163013 18 1 0 2.335996 -1.641518 -0.000000 19 1 0 1.208019 -2.993650 -0.000000 20 1 0 -0.430214 -1.692296 1.331402 21 1 0 1.123475 -1.700182 2.163013 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3072563 1.3391968 1.3067352 Standard basis: 6-31G(d) (6D, 7F) There are 93 symmetry adapted cartesian basis functions of A' symmetry. There are 57 symmetry adapted cartesian basis functions of A" symmetry. There are 93 symmetry adapted basis functions of A' symmetry. There are 57 symmetry adapted basis functions of A" symmetry. 150 basis functions, 300 primitive gaussians, 150 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 482.5990793917 Hartrees. NAtoms= 21 NActive= 21 NUniq= 14 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 3.67D-03 NBF= 93 57 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 93 57 Initial guess from the checkpoint file: "/scratch/webmo-13362/509384/Gau-28929.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999995 0.000000 -0.000000 0.003072 Ang= 0.35 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') 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') ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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. Keep R1 ints in memory in symmetry-blocked form, NReq=96360055. 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) = -734.794682054 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0058 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000117654 0.000401513 -0.000009368 2 6 0.000020252 -0.000109674 -0.000013806 3 6 0.000051718 0.000401513 -0.000106092 4 6 -0.002106084 0.003391360 0.001279415 5 6 0.010885849 -0.017814579 -0.007420858 6 6 -0.001960598 0.003391360 0.001492833 7 1 0.000322253 0.000049657 0.000270829 8 1 -0.001615351 0.000097591 -0.000463653 9 17 -0.002947354 0.005279314 0.002009204 10 6 -0.002118675 0.003740468 0.001444296 11 1 -0.000368911 -0.000196550 0.000197565 12 1 -0.000318720 -0.000196550 0.000271192 13 1 0.000537179 0.001417690 -0.000366193 14 1 -0.000158759 0.000097591 0.001673060 15 1 -0.000134326 0.000049657 -0.000398939 16 1 -0.000132431 -0.000077127 0.000237842 17 1 0.000076062 0.000089288 -0.000034268 18 1 0.000141639 -0.000021383 -0.000096555 19 1 -0.000081302 -0.000003301 0.000055423 20 1 -0.000269788 -0.000077127 0.000036349 21 1 0.000059695 0.000089288 -0.000058277 ------------------------------------------------------------------- Cartesian Forces: Max 0.017814579 RMS 0.003077615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006363583 RMS 0.000895334 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= -4.27D-03 DEPred=-4.15D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-01 DXNew= 5.0454D-01 7.9457D-01 Trust test= 1.03D+00 RLast= 2.65D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00436 0.00461 0.00465 0.00551 0.01811 Eigenvalues --- 0.01958 0.03471 0.03673 0.04053 0.04276 Eigenvalues --- 0.04775 0.04799 0.05039 0.05416 0.05515 Eigenvalues --- 0.05725 0.05826 0.06309 0.07287 0.07987 Eigenvalues --- 0.08073 0.08119 0.08121 0.08369 0.08487 Eigenvalues --- 0.08665 0.09098 0.10436 0.12066 0.12643 Eigenvalues --- 0.15012 0.15999 0.16000 0.16368 0.16691 Eigenvalues --- 0.18824 0.21208 0.27653 0.27679 0.27772 Eigenvalues --- 0.28962 0.28968 0.29265 0.30352 0.33442 Eigenvalues --- 0.33481 0.33606 0.33870 0.34009 0.34014 Eigenvalues --- 0.34014 0.34047 0.34048 0.34173 0.34176 Eigenvalues --- 0.34359 0.34362 RFO step: Lambda=-1.43230410D-03 EMin= 4.36100901D-03 Quartic linear search produced a step of 0.04059. Iteration 1 RMS(Cart)= 0.01664643 RMS(Int)= 0.00029357 Iteration 2 RMS(Cart)= 0.00041593 RMS(Int)= 0.00014617 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00014617 ClnCor: largest displacement from symmetrization is 8.70D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90233 0.00021 -0.00003 -0.00042 -0.00058 2.90175 R2 2.90185 -0.00026 0.00004 -0.00074 -0.00070 2.90115 R3 2.07201 -0.00005 -0.00002 -0.00023 -0.00025 2.07176 R4 2.07305 -0.00003 -0.00000 -0.00009 -0.00009 2.07296 R5 2.90233 0.00021 -0.00003 -0.00042 -0.00058 2.90175 R6 2.08028 -0.00012 0.00001 -0.00032 -0.00031 2.07998 R7 2.07290 0.00006 -0.00001 0.00015 0.00014 2.07304 R8 2.90185 -0.00026 0.00004 -0.00074 -0.00070 2.90115 R9 2.07201 -0.00005 -0.00002 -0.00023 -0.00025 2.07176 R10 2.07305 -0.00003 -0.00000 -0.00009 -0.00009 2.07296 R11 2.88683 0.00208 -0.00050 0.00640 0.00603 2.89286 R12 2.08175 0.00070 -0.00004 0.00197 0.00193 2.08367 R13 2.07014 -0.00026 -0.00001 -0.00082 -0.00083 2.06930 R14 2.88683 0.00208 -0.00050 0.00640 0.00603 2.89286 R15 3.64602 -0.00636 -0.00855 -0.08193 -0.09047 3.55555 R16 2.86992 0.00197 -0.00048 0.00483 0.00435 2.87427 R17 2.07014 -0.00026 -0.00001 -0.00082 -0.00083 2.06930 R18 2.08175 0.00070 -0.00004 0.00197 0.00193 2.08367 R19 2.06704 -0.00028 -0.00001 -0.00088 -0.00089 2.06616 R20 2.06704 -0.00028 -0.00001 -0.00088 -0.00089 2.06616 R21 2.07438 0.00085 -0.00007 0.00230 0.00223 2.07661 A1 1.94764 -0.00003 0.00004 -0.00065 -0.00069 1.94695 A2 1.91278 -0.00005 -0.00006 0.00065 0.00068 1.91346 A3 1.92722 0.00007 0.00001 -0.00035 -0.00039 1.92683 A4 1.90139 0.00022 0.00006 0.00332 0.00336 1.90475 A5 1.90682 -0.00015 -0.00004 -0.00210 -0.00209 1.90474 A6 1.86602 -0.00006 -0.00001 -0.00082 -0.00084 1.86518 A7 1.94133 0.00052 -0.00015 -0.00043 -0.00056 1.94077 A8 1.91025 -0.00020 0.00012 -0.00128 -0.00120 1.90905 A9 1.92078 -0.00012 -0.00004 0.00139 0.00137 1.92215 A10 1.91025 -0.00020 0.00012 -0.00128 -0.00120 1.90905 A11 1.92078 -0.00012 -0.00004 0.00139 0.00137 1.92215 A12 1.85859 0.00010 0.00000 0.00021 0.00021 1.85880 A13 1.94764 -0.00003 0.00004 -0.00065 -0.00069 1.94695 A14 1.91278 -0.00005 -0.00006 0.00065 0.00068 1.91346 A15 1.92722 0.00007 0.00001 -0.00035 -0.00039 1.92683 A16 1.90139 0.00022 0.00006 0.00332 0.00336 1.90475 A17 1.90682 -0.00015 -0.00004 -0.00210 -0.00209 1.90474 A18 1.86602 -0.00006 -0.00001 -0.00082 -0.00084 1.86518 A19 1.99076 -0.00025 0.00018 0.00251 0.00290 1.99366 A20 1.90730 -0.00094 0.00014 -0.00629 -0.00625 1.90104 A21 1.93974 0.00052 0.00015 -0.00007 0.00001 1.93975 A22 1.83888 0.00135 -0.00064 0.01247 0.01185 1.85073 A23 1.91725 -0.00048 0.00011 -0.00562 -0.00564 1.91162 A24 1.86293 -0.00017 0.00002 -0.00278 -0.00273 1.86021 A25 1.96614 -0.00077 0.00079 -0.01368 -0.01334 1.95280 A26 1.85063 0.00092 -0.00090 0.02177 0.02100 1.87164 A27 1.98176 -0.00068 0.00085 -0.01906 -0.01904 1.96272 A28 1.85063 0.00092 -0.00090 0.02177 0.02100 1.87164 A29 1.98176 -0.00068 0.00085 -0.01906 -0.01904 1.96272 A30 1.81564 0.00072 -0.00108 0.01847 0.01778 1.83342 A31 1.99076 -0.00025 0.00018 0.00251 0.00290 1.99366 A32 1.93974 0.00052 0.00015 -0.00007 0.00001 1.93975 A33 1.90730 -0.00094 0.00014 -0.00629 -0.00625 1.90104 A34 1.91725 -0.00048 0.00011 -0.00562 -0.00564 1.91162 A35 1.83888 0.00135 -0.00064 0.01247 0.01185 1.85073 A36 1.86293 -0.00017 0.00002 -0.00278 -0.00273 1.86021 A37 1.94433 -0.00072 0.00011 -0.00496 -0.00485 1.93947 A38 1.94433 -0.00072 0.00011 -0.00496 -0.00485 1.93947 A39 1.89546 0.00211 -0.00053 0.01295 0.01244 1.90790 A40 1.89491 0.00049 0.00014 0.00096 0.00107 1.89599 A41 1.89171 -0.00059 0.00008 -0.00196 -0.00187 1.88984 A42 1.89171 -0.00059 0.00008 -0.00196 -0.00187 1.88984 D1 -0.95995 -0.00008 -0.00033 0.00227 0.00200 -0.95795 D2 1.15303 -0.00012 -0.00019 -0.00046 -0.00065 1.15239 D3 -3.09334 -0.00019 -0.00015 -0.00015 -0.00030 -3.09364 D4 1.14770 0.00014 -0.00027 0.00646 0.00624 1.15394 D5 -3.02250 0.00010 -0.00013 0.00372 0.00359 -3.01891 D6 -0.98569 0.00003 -0.00009 0.00403 0.00394 -0.98175 D7 -3.08435 0.00008 -0.00031 0.00563 0.00540 -3.07895 D8 -0.97136 0.00004 -0.00017 0.00290 0.00274 -0.96862 D9 1.06545 -0.00003 -0.00012 0.00320 0.00309 1.06854 D10 0.90235 0.00046 -0.00070 0.00883 0.00826 0.91061 D11 3.08131 0.00004 -0.00030 0.00317 0.00295 3.08426 D12 -1.15041 -0.00044 -0.00010 -0.00418 -0.00422 -1.15463 D13 -1.21194 0.00040 -0.00070 0.00621 0.00559 -1.20635 D14 0.96702 -0.00002 -0.00029 0.00054 0.00028 0.96730 D15 3.01848 -0.00050 -0.00010 -0.00680 -0.00689 3.01159 D16 3.03850 0.00043 -0.00070 0.00650 0.00588 3.04438 D17 -1.06573 0.00001 -0.00029 0.00084 0.00057 -1.06516 D18 0.98573 -0.00047 -0.00010 -0.00650 -0.00660 0.97913 D19 0.95995 0.00008 0.00033 -0.00227 -0.00200 0.95795 D20 -1.14770 -0.00014 0.00027 -0.00646 -0.00624 -1.15394 D21 3.08435 -0.00008 0.00031 -0.00563 -0.00540 3.07895 D22 -1.15303 0.00012 0.00019 0.00046 0.00065 -1.15239 D23 3.02250 -0.00010 0.00013 -0.00372 -0.00359 3.01891 D24 0.97136 -0.00004 0.00017 -0.00290 -0.00274 0.96862 D25 3.09334 0.00019 0.00015 0.00015 0.00030 3.09364 D26 0.98569 -0.00003 0.00009 -0.00403 -0.00394 0.98175 D27 -1.06545 0.00003 0.00012 -0.00320 -0.00309 -1.06854 D28 -0.90235 -0.00046 0.00070 -0.00883 -0.00826 -0.91061 D29 1.15041 0.00044 0.00010 0.00418 0.00422 1.15463 D30 -3.08131 -0.00004 0.00030 -0.00317 -0.00295 -3.08426 D31 1.21194 -0.00040 0.00070 -0.00621 -0.00559 1.20635 D32 -3.01848 0.00050 0.00010 0.00680 0.00689 -3.01159 D33 -0.96702 0.00002 0.00029 -0.00054 -0.00028 -0.96730 D34 -3.03850 -0.00043 0.00070 -0.00650 -0.00588 -3.04438 D35 -0.98573 0.00047 0.00010 0.00650 0.00660 -0.97913 D36 1.06573 -0.00001 0.00029 -0.00084 -0.00057 1.06516 D37 0.82966 0.00091 -0.00150 0.01194 0.01041 0.84007 D38 -1.18709 -0.00035 -0.00030 -0.02019 -0.02050 -1.20759 D39 3.11339 -0.00142 0.00110 -0.04586 -0.04464 3.06875 D40 -1.26204 0.00131 -0.00134 0.00989 0.00844 -1.25359 D41 3.00439 0.00005 -0.00014 -0.02224 -0.02247 2.98193 D42 1.02169 -0.00102 0.00126 -0.04791 -0.04661 0.97509 D43 3.02054 0.00102 -0.00108 0.00922 0.00809 3.02863 D44 1.00378 -0.00023 0.00012 -0.02291 -0.02282 0.98096 D45 -0.97892 -0.00131 0.00152 -0.04858 -0.04696 -1.02588 D46 -0.82966 -0.00091 0.00150 -0.01194 -0.01041 -0.84007 D47 -3.02054 -0.00102 0.00108 -0.00922 -0.00809 -3.02863 D48 1.26204 -0.00131 0.00134 -0.00989 -0.00844 1.25359 D49 1.18709 0.00035 0.00030 0.02019 0.02050 1.20759 D50 -1.00378 0.00023 -0.00012 0.02291 0.02282 -0.98096 D51 -3.00439 -0.00005 0.00014 0.02224 0.02247 -2.98193 D52 -3.11339 0.00142 -0.00110 0.04586 0.04464 -3.06875 D53 0.97892 0.00131 -0.00152 0.04858 0.04696 1.02588 D54 -1.02169 0.00102 -0.00126 0.04791 0.04661 -0.97509 D55 0.94420 0.00139 -0.00147 0.03068 0.02894 0.97314 D56 3.06302 0.00101 -0.00113 0.02499 0.02360 3.08662 D57 -1.13798 0.00120 -0.00130 0.02784 0.02627 -1.11171 D58 -3.06302 -0.00101 0.00113 -0.02499 -0.02360 -3.08662 D59 -0.94420 -0.00139 0.00147 -0.03068 -0.02894 -0.97314 D60 1.13798 -0.00120 0.00130 -0.02784 -0.02627 1.11171 D61 -1.05941 0.00019 -0.00017 0.00285 0.00267 -1.05674 D62 1.05941 -0.00019 0.00017 -0.00285 -0.00267 1.05674 D63 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.006364 0.000450 NO RMS Force 0.000895 0.000300 NO Maximum Displacement 0.055512 0.001800 NO RMS Displacement 0.016803 0.001200 NO Predicted change in Energy=-7.273980D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002095 -0.007029 0.001445 2 6 0 -0.001000 0.006507 1.536921 3 6 0 1.429396 -0.007029 2.095189 4 6 0 2.268305 1.145312 1.524880 5 6 0 2.258558 1.232977 -0.003415 6 6 0 0.839540 1.145312 -0.571012 7 1 0 0.884923 1.095503 -1.663964 8 1 0 0.351253 2.101430 -0.319587 9 17 0 3.211770 -0.253375 -0.653217 10 6 0 3.017277 2.445525 -0.520631 11 1 0 4.044397 2.456888 -0.146016 12 1 0 3.043942 2.456888 -1.613609 13 1 0 2.515470 3.361354 -0.178551 14 1 0 1.855823 2.101430 1.887506 15 1 0 3.302241 1.095503 1.882062 16 1 0 1.912310 -0.959712 1.847955 17 1 0 1.413452 0.067166 3.189523 18 1 0 -0.523625 0.907296 1.893193 19 1 0 -0.564313 -0.852932 1.920930 20 1 0 0.408712 -0.959712 -0.357712 21 1 0 -1.022369 0.067166 -0.383645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535539 0.000000 3 C 2.533960 1.535539 0.000000 4 C 2.963857 2.539049 1.535224 0.000000 5 C 2.574736 2.997077 2.574736 1.530838 0.000000 6 C 1.535224 2.539049 2.963857 2.536559 1.530838 7 H 2.183701 3.495202 3.955156 3.476342 2.159444 8 H 2.161150 2.821242 3.382179 2.826890 2.119431 9 Cl 3.285008 3.896939 3.285008 2.755096 1.881515 10 C 3.921595 4.392304 3.921595 2.536854 1.520999 11 H 4.736331 5.020148 4.234633 2.768867 2.169680 12 H 4.234633 5.020148 4.736331 3.488833 2.169680 13 H 4.206596 4.531055 4.206596 2.805994 2.150967 14 H 3.382179 2.821242 2.161150 1.102633 2.119431 15 H 3.955156 3.495202 2.183701 1.095027 2.159444 16 H 2.822433 2.165890 1.096328 2.159221 2.890562 17 H 3.487302 2.176109 1.096962 2.159678 3.502596 18 H 2.165891 1.100676 2.165891 2.826159 3.382859 19 H 2.172739 1.097005 2.172739 3.489063 4.002840 20 H 1.096328 2.165890 2.822433 3.381326 2.890562 21 H 1.096962 2.176109 3.487302 3.953910 3.502596 6 7 8 9 10 6 C 0.000000 7 H 1.095027 0.000000 8 H 1.102633 1.761830 0.000000 9 Cl 2.755096 2.873203 3.720076 0.000000 10 C 2.536854 2.770686 2.695645 2.709145 0.000000 11 H 3.488833 3.760294 3.714268 2.880286 1.093362 12 H 2.768867 2.552894 3.008557 2.880286 1.093362 13 H 2.805994 3.162153 2.508213 3.711658 1.098895 14 H 2.826890 3.816737 2.671141 3.720076 2.695645 15 H 3.476342 4.291588 3.816737 2.873203 2.770686 16 H 3.381326 4.196786 4.062724 2.905748 4.292644 17 H 3.953910 4.989305 4.192893 4.254802 4.689786 18 H 2.826159 3.830509 2.662285 4.667390 4.553096 19 H 3.489063 4.329914 3.819219 4.609176 5.446911 20 H 2.159221 2.481326 3.061918 2.905748 4.292644 21 H 2.159678 2.516835 2.455437 4.254802 4.689786 11 12 13 14 15 11 H 0.000000 12 H 1.776159 0.000000 13 H 1.776720 1.776720 0.000000 14 H 3.008557 3.714268 2.508213 0.000000 15 H 2.552894 3.760294 3.162153 1.761830 0.000000 16 H 4.493870 4.993614 4.810627 3.061918 2.481326 17 H 4.874266 5.607081 4.838392 2.455437 2.516835 18 H 5.237025 5.237025 4.421607 2.662285 3.830509 19 H 6.038823 6.038823 5.626108 3.819219 4.329914 20 H 4.993614 4.493870 4.810627 4.062724 4.196786 21 H 5.607081 4.874266 4.838392 4.192893 4.989305 16 17 18 19 20 16 H 0.000000 17 H 1.761574 0.000000 18 H 3.069454 2.477611 0.000000 19 H 2.479999 2.523383 1.760917 0.000000 20 H 2.669415 3.827122 3.069454 2.479999 0.000000 21 H 3.827122 4.324437 2.477611 2.523383 1.761574 21 21 H 0.000000 Stoichiometry C7H13Cl Framework group CS[SG(C3H3Cl),X(C4H10)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.591861 -1.351949 1.266980 2 6 0 1.251910 -1.914956 0.000000 3 6 0 0.591861 -1.351949 -1.266980 4 6 0 0.591861 0.183274 -1.268280 5 6 0 0.009682 0.812559 -0.000000 6 6 0 0.591861 0.183274 1.268280 7 1 0 0.068712 0.577442 2.145794 8 1 0 1.632757 0.540774 1.335570 9 17 0 -1.838346 0.459164 -0.000000 10 6 0 0.121645 2.329432 -0.000000 11 1 0 -0.349485 2.759306 -0.888079 12 1 0 -0.349485 2.759306 0.888079 13 1 0 1.182634 2.615569 -0.000000 14 1 0 1.632757 0.540774 -1.335570 15 1 0 0.068712 0.577442 -2.145794 16 1 0 -0.441662 -1.711365 -1.334708 17 1 0 1.113448 -1.712255 -2.162219 18 1 0 2.321872 -1.656754 0.000000 19 1 0 1.195755 -3.010523 0.000000 20 1 0 -0.441662 -1.711365 1.334708 21 1 0 1.113448 -1.712255 2.162219 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3363751 1.3329158 1.3084576 Standard basis: 6-31G(d) (6D, 7F) There are 93 symmetry adapted cartesian basis functions of A' symmetry. There are 57 symmetry adapted cartesian basis functions of A" symmetry. There are 93 symmetry adapted basis functions of A' symmetry. There are 57 symmetry adapted basis functions of A" symmetry. 150 basis functions, 300 primitive gaussians, 150 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 483.5406893171 Hartrees. NAtoms= 21 NActive= 21 NUniq= 14 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 3.59D-03 NBF= 93 57 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 93 57 Initial guess from the checkpoint file: "/scratch/webmo-13362/509384/Gau-28929.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999966 0.000000 0.000000 0.008263 Ang= 0.95 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') 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') ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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. Keep R1 ints in memory in symmetry-blocked form, NReq=96360055. 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) = -734.795590799 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000278403 0.000230127 -0.000220826 2 6 0.000000762 -0.000083266 -0.000000519 3 6 0.000307295 0.000230127 -0.000178443 4 6 -0.001746512 0.002948324 0.002312924 5 6 0.004064702 -0.006873878 -0.002770898 6 6 -0.002791209 0.002948324 0.000780430 7 1 -0.000053759 -0.000189767 -0.000316259 8 1 -0.000118023 -0.000490636 -0.000250633 9 17 -0.000190723 -0.000855066 0.000130015 10 6 -0.001259510 0.004007041 0.000858605 11 1 0.000372652 0.000015338 -0.000028531 12 1 0.000162745 0.000015338 -0.000336448 13 1 0.000454012 -0.000155909 -0.000309499 14 1 0.000190164 -0.000490636 0.000201455 15 1 0.000274736 -0.000189767 0.000165619 16 1 0.000001621 -0.000414729 0.000025277 17 1 0.000073886 -0.000139472 0.000045574 18 1 0.000053942 0.000033809 -0.000036772 19 1 -0.000036829 0.000008898 0.000025106 20 1 -0.000022936 -0.000414729 -0.000010747 21 1 -0.000015419 -0.000139472 -0.000085431 ------------------------------------------------------------------- Cartesian Forces: Max 0.006873878 RMS 0.001420319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002897520 RMS 0.000501655 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= -9.09D-04 DEPred=-7.27D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 8.4853D-01 5.3788D-01 Trust test= 1.25D+00 RLast= 1.79D-01 DXMaxT set to 5.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00436 0.00463 0.00478 0.00568 0.01807 Eigenvalues --- 0.01924 0.03088 0.03532 0.03682 0.04060 Eigenvalues --- 0.04763 0.04792 0.05007 0.05405 0.05538 Eigenvalues --- 0.05687 0.05767 0.06312 0.07189 0.07786 Eigenvalues --- 0.08068 0.08108 0.08116 0.08423 0.08519 Eigenvalues --- 0.08699 0.09008 0.11991 0.12064 0.12995 Eigenvalues --- 0.14843 0.16000 0.16021 0.16242 0.16896 Eigenvalues --- 0.18513 0.21125 0.27652 0.27667 0.27764 Eigenvalues --- 0.28966 0.28969 0.29247 0.30962 0.33442 Eigenvalues --- 0.33564 0.33606 0.33926 0.34009 0.34014 Eigenvalues --- 0.34015 0.34048 0.34088 0.34173 0.34252 Eigenvalues --- 0.34359 0.34587 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.44914796D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.31516 -0.31516 Iteration 1 RMS(Cart)= 0.00648153 RMS(Int)= 0.00013668 Iteration 2 RMS(Cart)= 0.00014091 RMS(Int)= 0.00009639 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009639 ClnCor: largest displacement from symmetrization is 4.42D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90175 0.00023 -0.00018 0.00080 0.00056 2.90231 R2 2.90115 0.00000 -0.00022 0.00027 0.00005 2.90120 R3 2.07176 0.00036 -0.00008 0.00125 0.00118 2.07294 R4 2.07296 0.00003 -0.00003 0.00014 0.00011 2.07307 R5 2.90175 0.00023 -0.00018 0.00080 0.00056 2.90231 R6 2.07998 -0.00001 -0.00010 0.00006 -0.00004 2.07994 R7 2.07304 0.00002 0.00004 0.00002 0.00006 2.07310 R8 2.90115 0.00000 -0.00022 0.00027 0.00005 2.90120 R9 2.07176 0.00036 -0.00008 0.00125 0.00118 2.07294 R10 2.07296 0.00003 -0.00003 0.00014 0.00011 2.07307 R11 2.89286 0.00221 0.00190 0.00672 0.00867 2.90154 R12 2.08367 -0.00043 0.00061 -0.00207 -0.00146 2.08221 R13 2.06930 0.00032 -0.00026 0.00128 0.00102 2.07032 R14 2.89286 0.00221 0.00190 0.00672 0.00867 2.90154 R15 3.55555 0.00053 -0.02851 0.00183 -0.02669 3.52886 R16 2.87427 0.00290 0.00137 0.00943 0.01080 2.88508 R17 2.06930 0.00032 -0.00026 0.00128 0.00102 2.07032 R18 2.08367 -0.00043 0.00061 -0.00207 -0.00146 2.08221 R19 2.06616 0.00034 -0.00028 0.00135 0.00107 2.06723 R20 2.06616 0.00034 -0.00028 0.00135 0.00107 2.06723 R21 2.07661 -0.00043 0.00070 -0.00220 -0.00150 2.07511 A1 1.94695 0.00015 -0.00022 -0.00110 -0.00142 1.94554 A2 1.91346 -0.00015 0.00022 -0.00079 -0.00050 1.91295 A3 1.92683 -0.00002 -0.00012 0.00037 0.00024 1.92706 A4 1.90475 0.00014 0.00106 0.00165 0.00272 1.90747 A5 1.90474 -0.00009 -0.00066 0.00109 0.00049 1.90523 A6 1.86518 -0.00005 -0.00026 -0.00120 -0.00149 1.86369 A7 1.94077 0.00053 -0.00018 0.00092 0.00074 1.94151 A8 1.90905 -0.00014 -0.00038 -0.00081 -0.00120 1.90785 A9 1.92215 -0.00018 0.00043 0.00034 0.00080 1.92295 A10 1.90905 -0.00014 -0.00038 -0.00081 -0.00120 1.90785 A11 1.92215 -0.00018 0.00043 0.00034 0.00080 1.92295 A12 1.85880 0.00009 0.00007 -0.00006 0.00001 1.85880 A13 1.94695 0.00015 -0.00022 -0.00110 -0.00142 1.94554 A14 1.91346 -0.00015 0.00022 -0.00079 -0.00050 1.91295 A15 1.92683 -0.00002 -0.00012 0.00037 0.00024 1.92706 A16 1.90475 0.00014 0.00106 0.00165 0.00272 1.90747 A17 1.90474 -0.00009 -0.00066 0.00109 0.00049 1.90523 A18 1.86518 -0.00005 -0.00026 -0.00120 -0.00149 1.86369 A19 1.99366 -0.00059 0.00091 -0.00583 -0.00491 1.98874 A20 1.90104 0.00007 -0.00197 0.00363 0.00164 1.90268 A21 1.93975 -0.00000 0.00000 -0.00268 -0.00268 1.93707 A22 1.85073 0.00049 0.00373 0.00342 0.00719 1.85792 A23 1.91162 0.00018 -0.00178 0.00069 -0.00115 1.91047 A24 1.86021 -0.00009 -0.00086 0.00162 0.00076 1.86097 A25 1.95280 -0.00022 -0.00420 -0.00881 -0.01341 1.93939 A26 1.87164 0.00020 0.00662 0.00307 0.00982 1.88146 A27 1.96272 -0.00049 -0.00600 -0.00457 -0.01113 1.95158 A28 1.87164 0.00020 0.00662 0.00307 0.00982 1.88146 A29 1.96272 -0.00049 -0.00600 -0.00457 -0.01113 1.95158 A30 1.83342 0.00097 0.00560 0.01429 0.02010 1.85352 A31 1.99366 -0.00059 0.00091 -0.00583 -0.00491 1.98874 A32 1.93975 -0.00000 0.00000 -0.00268 -0.00268 1.93707 A33 1.90104 0.00007 -0.00197 0.00363 0.00164 1.90268 A34 1.91162 0.00018 -0.00178 0.00069 -0.00115 1.91047 A35 1.85073 0.00049 0.00373 0.00342 0.00719 1.85792 A36 1.86021 -0.00009 -0.00086 0.00162 0.00076 1.86097 A37 1.93947 0.00000 -0.00153 0.00090 -0.00063 1.93884 A38 1.93947 0.00000 -0.00153 0.00090 -0.00063 1.93884 A39 1.90790 0.00055 0.00392 0.00094 0.00486 1.91276 A40 1.89599 -0.00015 0.00034 -0.00260 -0.00227 1.89371 A41 1.88984 -0.00021 -0.00059 -0.00010 -0.00069 1.88915 A42 1.88984 -0.00021 -0.00059 -0.00010 -0.00069 1.88915 D1 -0.95795 -0.00011 0.00063 0.00083 0.00151 -0.95644 D2 1.15239 -0.00005 -0.00020 -0.00012 -0.00032 1.15207 D3 -3.09364 -0.00013 -0.00009 -0.00047 -0.00056 -3.09420 D4 1.15394 0.00006 0.00197 0.00166 0.00366 1.15760 D5 -3.01891 0.00012 0.00113 0.00071 0.00183 -3.01708 D6 -0.98175 0.00005 0.00124 0.00036 0.00159 -0.98016 D7 -3.07895 -0.00010 0.00170 -0.00007 0.00168 -3.07727 D8 -0.96862 -0.00003 0.00086 -0.00102 -0.00015 -0.96876 D9 1.06854 -0.00011 0.00097 -0.00137 -0.00039 1.06815 D10 0.91061 0.00020 0.00260 0.01268 0.01535 0.92596 D11 3.08426 -0.00003 0.00093 0.00688 0.00785 3.09211 D12 -1.15463 -0.00010 -0.00133 0.00951 0.00822 -1.14641 D13 -1.20635 0.00019 0.00176 0.01326 0.01507 -1.19128 D14 0.96730 -0.00004 0.00009 0.00747 0.00758 0.97487 D15 3.01159 -0.00011 -0.00217 0.01009 0.00794 3.01953 D16 3.04438 0.00022 0.00185 0.01317 0.01505 3.05942 D17 -1.06516 -0.00001 0.00018 0.00737 0.00756 -1.05761 D18 0.97913 -0.00008 -0.00208 0.01000 0.00792 0.98705 D19 0.95795 0.00011 -0.00063 -0.00083 -0.00151 0.95644 D20 -1.15394 -0.00006 -0.00197 -0.00166 -0.00366 -1.15760 D21 3.07895 0.00010 -0.00170 0.00007 -0.00168 3.07727 D22 -1.15239 0.00005 0.00020 0.00012 0.00032 -1.15207 D23 3.01891 -0.00012 -0.00113 -0.00071 -0.00183 3.01708 D24 0.96862 0.00003 -0.00086 0.00102 0.00015 0.96876 D25 3.09364 0.00013 0.00009 0.00047 0.00056 3.09420 D26 0.98175 -0.00005 -0.00124 -0.00036 -0.00159 0.98016 D27 -1.06854 0.00011 -0.00097 0.00137 0.00039 -1.06815 D28 -0.91061 -0.00020 -0.00260 -0.01268 -0.01535 -0.92596 D29 1.15463 0.00010 0.00133 -0.00951 -0.00822 1.14641 D30 -3.08426 0.00003 -0.00093 -0.00688 -0.00785 -3.09211 D31 1.20635 -0.00019 -0.00176 -0.01326 -0.01507 1.19128 D32 -3.01159 0.00011 0.00217 -0.01009 -0.00794 -3.01953 D33 -0.96730 0.00004 -0.00009 -0.00747 -0.00758 -0.97487 D34 -3.04438 -0.00022 -0.00185 -0.01317 -0.01505 -3.05942 D35 -0.97913 0.00008 0.00208 -0.01000 -0.00792 -0.98705 D36 1.06516 0.00001 -0.00018 -0.00737 -0.00756 1.05761 D37 0.84007 0.00068 0.00328 0.02515 0.02834 0.86841 D38 -1.20759 0.00045 -0.00646 0.02445 0.01798 -1.18961 D39 3.06875 -0.00058 -0.01407 0.00780 -0.00618 3.06257 D40 -1.25359 0.00061 0.00266 0.02173 0.02429 -1.22930 D41 2.98193 0.00037 -0.00708 0.02103 0.01393 2.99586 D42 0.97509 -0.00065 -0.01469 0.00439 -0.01023 0.96486 D43 3.02863 0.00037 0.00255 0.01773 0.02019 3.04881 D44 0.98096 0.00014 -0.00719 0.01703 0.00983 0.99079 D45 -1.02588 -0.00088 -0.01480 0.00039 -0.01434 -1.04021 D46 -0.84007 -0.00068 -0.00328 -0.02515 -0.02834 -0.86841 D47 -3.02863 -0.00037 -0.00255 -0.01773 -0.02019 -3.04881 D48 1.25359 -0.00061 -0.00266 -0.02173 -0.02429 1.22930 D49 1.20759 -0.00045 0.00646 -0.02445 -0.01798 1.18961 D50 -0.98096 -0.00014 0.00719 -0.01703 -0.00983 -0.99079 D51 -2.98193 -0.00037 0.00708 -0.02103 -0.01393 -2.99586 D52 -3.06875 0.00058 0.01407 -0.00780 0.00618 -3.06257 D53 1.02588 0.00088 0.01480 -0.00039 0.01434 1.04021 D54 -0.97509 0.00065 0.01469 -0.00439 0.01023 -0.96486 D55 0.97314 0.00066 0.00912 0.01088 0.01986 0.99301 D56 3.08662 0.00046 0.00744 0.00881 0.01612 3.10274 D57 -1.11171 0.00056 0.00828 0.00985 0.01799 -1.09372 D58 -3.08662 -0.00046 -0.00744 -0.00881 -0.01612 -3.10274 D59 -0.97314 -0.00066 -0.00912 -0.01088 -0.01986 -0.99301 D60 1.11171 -0.00056 -0.00828 -0.00985 -0.01799 1.09372 D61 -1.05674 0.00010 0.00084 0.00104 0.00187 -1.05487 D62 1.05674 -0.00010 -0.00084 -0.00104 -0.00187 1.05487 D63 3.14159 0.00000 -0.00000 -0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.002898 0.000450 NO RMS Force 0.000502 0.000300 NO Maximum Displacement 0.028582 0.001800 NO RMS Displacement 0.006510 0.001200 NO Predicted change in Energy=-1.734121D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003164 -0.006177 0.000032 2 6 0 0.000603 0.004563 1.535828 3 6 0 1.431101 -0.006177 2.094711 4 6 0 2.266081 1.148844 1.523986 5 6 0 2.268056 1.217852 -0.009889 6 6 0 0.839560 1.148844 -0.568615 7 1 0 0.877266 1.104451 -1.662632 8 1 0 0.356206 2.104207 -0.308334 9 17 0 3.202581 -0.268071 -0.646953 10 6 0 3.018847 2.444727 -0.521702 11 1 0 4.046831 2.461324 -0.147995 12 1 0 3.046674 2.461324 -1.615152 13 1 0 2.513014 3.356349 -0.176876 14 1 0 1.847159 2.104207 1.878783 15 1 0 3.298203 1.104451 1.888703 16 1 0 1.915184 -0.959317 1.848771 17 1 0 1.414873 0.067717 3.189121 18 1 0 -0.522850 0.904622 1.892665 19 1 0 -0.561923 -0.855673 1.919301 20 1 0 0.409003 -0.959317 -0.360685 21 1 0 -1.021475 0.067717 -0.384821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535836 0.000000 3 C 2.535091 1.535836 0.000000 4 C 2.962651 2.538092 1.535249 0.000000 5 C 2.574506 3.000443 2.574506 1.535428 0.000000 6 C 1.535249 2.538092 2.962651 2.532576 1.535428 7 H 2.182201 3.494058 3.957001 3.476393 2.163034 8 H 2.161816 2.817073 3.373981 2.813847 2.128348 9 Cl 3.274668 3.884781 3.274668 2.756384 1.867392 10 C 3.920904 4.392908 3.920904 2.535904 1.526716 11 H 4.739380 5.024232 4.237963 2.772940 2.174704 12 H 4.237963 5.024232 4.739380 3.490862 2.174704 13 H 4.199669 4.525488 4.199669 2.797675 2.158948 14 H 3.373981 2.817073 2.161816 1.101860 2.128348 15 H 3.957001 3.494058 2.182201 1.095567 2.163034 16 H 2.825267 2.166245 1.096950 2.161703 2.884303 17 H 3.488362 2.176586 1.097022 2.160108 3.504911 18 H 2.165249 1.100655 2.165249 2.823775 3.392194 19 H 2.173605 1.097037 2.173605 3.488835 4.003756 20 H 1.096950 2.166245 2.825267 3.383056 2.884303 21 H 1.097022 2.176586 3.488362 3.952266 3.504911 6 7 8 9 10 6 C 0.000000 7 H 1.095567 0.000000 8 H 1.101860 1.762141 0.000000 9 Cl 2.756384 2.884876 3.720781 0.000000 10 C 2.535904 2.772081 2.692793 2.721896 0.000000 11 H 3.490862 3.765816 3.711328 2.900226 1.093930 12 H 2.772940 2.559236 3.012295 2.900226 1.093930 13 H 2.797675 3.155025 2.497390 3.719260 1.098101 14 H 2.813847 3.805500 2.646965 3.720781 2.692793 15 H 3.476393 4.298013 3.805500 2.884876 2.772081 16 H 3.383056 4.203137 4.058164 2.892032 4.292405 17 H 3.952266 4.990326 4.183332 4.245482 4.689683 18 H 2.823775 3.826277 2.656340 4.658723 4.554637 19 H 3.488835 4.329387 3.816571 4.593737 5.447298 20 H 2.161703 2.484648 3.064427 2.892032 4.292405 21 H 2.160108 2.512536 2.459909 4.245482 4.689683 11 12 13 14 15 11 H 0.000000 12 H 1.775631 0.000000 13 H 1.776091 1.776091 0.000000 14 H 3.012295 3.711328 2.497390 0.000000 15 H 2.559236 3.765816 3.155025 1.762141 0.000000 16 H 4.497976 4.997982 4.804750 3.064427 2.484648 17 H 4.877797 5.610096 4.832283 2.459909 2.512536 18 H 5.241145 5.241145 4.417062 2.656340 3.826277 19 H 6.042913 6.042913 5.620527 3.816571 4.329387 20 H 4.997982 4.497976 4.804750 4.058164 4.203137 21 H 5.610096 4.877797 4.832283 4.183332 4.990326 16 17 18 19 20 16 H 0.000000 17 H 1.761150 0.000000 18 H 3.069235 2.477091 0.000000 19 H 2.480277 2.524443 1.760930 0.000000 20 H 2.674000 3.829843 3.069235 2.480277 0.000000 21 H 3.829843 4.325373 2.477091 2.524443 1.761150 21 21 H 0.000000 Stoichiometry C7H13Cl Framework group CS[SG(C3H3Cl),X(C4H10)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.596254 -1.344816 1.267545 2 6 0 1.255740 -1.908019 -0.000000 3 6 0 0.596254 -1.344816 -1.267545 4 6 0 0.596254 0.190433 -1.266288 5 6 0 -0.009518 0.812602 0.000000 6 6 0 0.596254 0.190433 1.266288 7 1 0 0.079960 0.583518 2.149007 8 1 0 1.636396 0.549498 1.323483 9 17 0 -1.839315 0.439780 0.000000 10 6 0 0.115117 2.334222 0.000000 11 1 0 -0.354615 2.767603 -0.887815 12 1 0 -0.354615 2.767603 0.887815 13 1 0 1.176245 2.616770 0.000000 14 1 0 1.636396 0.549498 -1.323483 15 1 0 0.079960 0.583518 -2.149007 16 1 0 -0.436801 -1.707133 -1.337000 17 1 0 1.118796 -1.704161 -2.162687 18 1 0 2.325293 -1.648218 -0.000000 19 1 0 1.201221 -3.003701 -0.000000 20 1 0 -0.436801 -1.707133 1.337000 21 1 0 1.118796 -1.704161 2.162687 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3283406 1.3382458 1.3103138 Standard basis: 6-31G(d) (6D, 7F) There are 93 symmetry adapted cartesian basis functions of A' symmetry. There are 57 symmetry adapted cartesian basis functions of A" symmetry. There are 93 symmetry adapted basis functions of A' symmetry. There are 57 symmetry adapted basis functions of A" symmetry. 150 basis functions, 300 primitive gaussians, 150 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 483.6496428381 Hartrees. NAtoms= 21 NActive= 21 NUniq= 14 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 3.61D-03 NBF= 93 57 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 93 57 Initial guess from the checkpoint file: "/scratch/webmo-13362/509384/Gau-28929.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999996 -0.000000 -0.000000 -0.002718 Ang= -0.31 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') 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') ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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. Keep R1 ints in memory in symmetry-blocked form, NReq=96360055. 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) = -734.795758278 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040512 0.000047659 -0.000010428 2 6 -0.000103761 -0.000012226 0.000070734 3 6 -0.000005098 0.000047659 0.000041520 4 6 -0.000119524 0.000402618 0.001006062 5 6 -0.000120118 0.000584657 0.000081884 6 6 -0.000980152 0.000402618 -0.000256415 7 1 -0.000046998 -0.000098379 -0.000189834 8 1 0.000324402 -0.000318605 0.000033843 9 17 0.000786258 -0.000646896 -0.000535990 10 6 -0.000086125 0.000605089 0.000058711 11 1 0.000202401 -0.000061224 -0.000050571 12 1 0.000121042 -0.000061224 -0.000169919 13 1 -0.000027505 -0.000462178 0.000018750 14 1 0.000087053 -0.000318605 -0.000314330 15 1 0.000159527 -0.000098379 0.000113123 16 1 0.000017698 0.000080580 0.000027008 17 1 -0.000055258 -0.000087368 0.000062846 18 1 -0.000012048 0.000016506 0.000008213 19 1 -0.000003917 -0.000015513 0.000002670 20 1 -0.000018672 0.000080580 -0.000026344 21 1 -0.000078693 -0.000087368 0.000028468 ------------------------------------------------------------------- Cartesian Forces: Max 0.001006062 RMS 0.000290892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001091037 RMS 0.000184260 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= -1.67D-04 DEPred=-1.73D-04 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 9.0461D-01 3.2739D-01 Trust test= 9.66D-01 RLast= 1.09D-01 DXMaxT set to 5.38D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00436 0.00468 0.00488 0.00593 0.01811 Eigenvalues --- 0.01840 0.03296 0.03560 0.03714 0.04074 Eigenvalues --- 0.04758 0.04801 0.05060 0.05413 0.05547 Eigenvalues --- 0.05722 0.05735 0.06284 0.07056 0.08074 Eigenvalues --- 0.08085 0.08105 0.08116 0.08328 0.08476 Eigenvalues --- 0.08637 0.08875 0.11933 0.12061 0.12753 Eigenvalues --- 0.14676 0.16000 0.16022 0.16506 0.16709 Eigenvalues --- 0.18314 0.21142 0.27053 0.27634 0.27760 Eigenvalues --- 0.28509 0.28963 0.28979 0.30166 0.33442 Eigenvalues --- 0.33578 0.33609 0.33976 0.34009 0.34014 Eigenvalues --- 0.34021 0.34048 0.34107 0.34173 0.34235 Eigenvalues --- 0.34359 0.34474 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.71469429D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86068 0.23204 -0.09272 Iteration 1 RMS(Cart)= 0.00317903 RMS(Int)= 0.00002372 Iteration 2 RMS(Cart)= 0.00000591 RMS(Int)= 0.00002322 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002322 ClnCor: largest displacement from symmetrization is 9.60D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90231 0.00015 -0.00013 0.00031 0.00016 2.90246 R2 2.90120 0.00009 -0.00007 0.00034 0.00027 2.90147 R3 2.07294 -0.00007 -0.00019 0.00007 -0.00011 2.07282 R4 2.07307 0.00006 -0.00002 0.00016 0.00014 2.07321 R5 2.90231 0.00015 -0.00013 0.00031 0.00016 2.90246 R6 2.07994 0.00002 -0.00002 0.00008 0.00005 2.07999 R7 2.07310 0.00002 0.00000 0.00003 0.00003 2.07313 R8 2.90120 0.00009 -0.00007 0.00034 0.00027 2.90147 R9 2.07294 -0.00007 -0.00019 0.00007 -0.00011 2.07282 R10 2.07307 0.00006 -0.00002 0.00016 0.00014 2.07321 R11 2.90154 0.00086 -0.00065 0.00341 0.00279 2.90433 R12 2.08221 -0.00041 0.00038 -0.00142 -0.00104 2.08117 R13 2.07032 0.00019 -0.00022 0.00071 0.00049 2.07081 R14 2.90154 0.00086 -0.00065 0.00341 0.00279 2.90433 R15 3.52886 0.00109 -0.00467 0.01199 0.00732 3.53618 R16 2.88508 0.00017 -0.00110 0.00182 0.00072 2.88579 R17 2.07032 0.00019 -0.00022 0.00071 0.00049 2.07081 R18 2.08221 -0.00041 0.00038 -0.00142 -0.00104 2.08117 R19 2.06723 0.00017 -0.00023 0.00067 0.00044 2.06767 R20 2.06723 0.00017 -0.00023 0.00067 0.00044 2.06767 R21 2.07511 -0.00037 0.00042 -0.00135 -0.00093 2.07418 A1 1.94554 0.00005 0.00013 0.00024 0.00036 1.94590 A2 1.91295 0.00006 0.00013 -0.00007 0.00007 1.91303 A3 1.92706 -0.00010 -0.00007 -0.00027 -0.00035 1.92672 A4 1.90747 -0.00008 -0.00007 -0.00039 -0.00046 1.90701 A5 1.90523 0.00008 -0.00026 0.00096 0.00071 1.90593 A6 1.86369 -0.00001 0.00013 -0.00050 -0.00038 1.86332 A7 1.94151 0.00020 -0.00015 0.00018 0.00003 1.94154 A8 1.90785 -0.00007 0.00006 0.00006 0.00011 1.90796 A9 1.92295 -0.00006 0.00002 -0.00016 -0.00014 1.92281 A10 1.90785 -0.00007 0.00006 0.00006 0.00011 1.90796 A11 1.92295 -0.00006 0.00002 -0.00016 -0.00014 1.92281 A12 1.85880 0.00003 0.00002 -0.00000 0.00002 1.85882 A13 1.94554 0.00005 0.00013 0.00024 0.00036 1.94590 A14 1.91295 0.00006 0.00013 -0.00007 0.00007 1.91303 A15 1.92706 -0.00010 -0.00007 -0.00027 -0.00035 1.92672 A16 1.90747 -0.00008 -0.00007 -0.00039 -0.00046 1.90701 A17 1.90523 0.00008 -0.00026 0.00096 0.00071 1.90593 A18 1.86369 -0.00001 0.00013 -0.00050 -0.00038 1.86332 A19 1.98874 -0.00001 0.00095 -0.00036 0.00064 1.98938 A20 1.90268 0.00003 -0.00081 0.00064 -0.00019 1.90250 A21 1.93707 -0.00002 0.00038 -0.00053 -0.00017 1.93690 A22 1.85792 -0.00012 0.00010 -0.00193 -0.00183 1.85609 A23 1.91047 0.00007 -0.00036 0.00120 0.00082 1.91128 A24 1.86097 0.00005 -0.00036 0.00102 0.00067 1.86164 A25 1.93939 -0.00022 0.00063 -0.00053 0.00005 1.93944 A26 1.88146 0.00017 0.00058 0.00109 0.00169 1.88314 A27 1.95158 0.00007 -0.00021 -0.00057 -0.00091 1.95067 A28 1.88146 0.00017 0.00058 0.00109 0.00169 1.88314 A29 1.95158 0.00007 -0.00021 -0.00057 -0.00091 1.95067 A30 1.85352 -0.00025 -0.00115 -0.00035 -0.00144 1.85208 A31 1.98874 -0.00001 0.00095 -0.00036 0.00064 1.98938 A32 1.93707 -0.00002 0.00038 -0.00053 -0.00017 1.93690 A33 1.90268 0.00003 -0.00081 0.00064 -0.00019 1.90250 A34 1.91047 0.00007 -0.00036 0.00120 0.00082 1.91128 A35 1.85792 -0.00012 0.00010 -0.00193 -0.00183 1.85609 A36 1.86097 0.00005 -0.00036 0.00102 0.00067 1.86164 A37 1.93884 0.00006 -0.00036 0.00069 0.00033 1.93917 A38 1.93884 0.00006 -0.00036 0.00069 0.00033 1.93917 A39 1.91276 -0.00040 0.00048 -0.00242 -0.00194 1.91081 A40 1.89371 -0.00009 0.00042 -0.00106 -0.00065 1.89307 A41 1.88915 0.00019 -0.00008 0.00107 0.00099 1.89014 A42 1.88915 0.00019 -0.00008 0.00107 0.00099 1.89014 D1 -0.95644 0.00005 -0.00002 -0.00096 -0.00098 -0.95741 D2 1.15207 0.00005 -0.00002 -0.00072 -0.00074 1.15133 D3 -3.09420 0.00002 0.00005 -0.00078 -0.00073 -3.09493 D4 1.15760 0.00002 0.00007 -0.00134 -0.00126 1.15634 D5 -3.01708 0.00002 0.00008 -0.00110 -0.00102 -3.01810 D6 -0.98016 -0.00001 0.00014 -0.00116 -0.00101 -0.98117 D7 -3.07727 -0.00002 0.00027 -0.00216 -0.00188 -3.07915 D8 -0.96876 -0.00002 0.00027 -0.00192 -0.00164 -0.97041 D9 1.06815 -0.00005 0.00034 -0.00197 -0.00163 1.06652 D10 0.92596 -0.00002 -0.00137 0.00029 -0.00106 0.92490 D11 3.09211 0.00005 -0.00082 0.00120 0.00039 3.09250 D12 -1.14641 0.00012 -0.00154 0.00252 0.00099 -1.14543 D13 -1.19128 -0.00007 -0.00158 0.00049 -0.00108 -1.19236 D14 0.97487 0.00000 -0.00103 0.00139 0.00037 0.97524 D15 3.01953 0.00007 -0.00174 0.00271 0.00097 3.02050 D16 3.05942 -0.00006 -0.00155 0.00077 -0.00077 3.05865 D17 -1.05761 0.00001 -0.00100 0.00167 0.00067 -1.05693 D18 0.98705 0.00008 -0.00172 0.00299 0.00128 0.98833 D19 0.95644 -0.00005 0.00002 0.00096 0.00098 0.95741 D20 -1.15760 -0.00002 -0.00007 0.00134 0.00126 -1.15634 D21 3.07727 0.00002 -0.00027 0.00216 0.00188 3.07915 D22 -1.15207 -0.00005 0.00002 0.00072 0.00074 -1.15133 D23 3.01708 -0.00002 -0.00008 0.00110 0.00102 3.01810 D24 0.96876 0.00002 -0.00027 0.00192 0.00164 0.97041 D25 3.09420 -0.00002 -0.00005 0.00078 0.00073 3.09493 D26 0.98016 0.00001 -0.00014 0.00116 0.00101 0.98117 D27 -1.06815 0.00005 -0.00034 0.00197 0.00163 -1.06652 D28 -0.92596 0.00002 0.00137 -0.00029 0.00106 -0.92490 D29 1.14641 -0.00012 0.00154 -0.00252 -0.00099 1.14543 D30 -3.09211 -0.00005 0.00082 -0.00120 -0.00039 -3.09250 D31 1.19128 0.00007 0.00158 -0.00049 0.00108 1.19236 D32 -3.01953 -0.00007 0.00174 -0.00271 -0.00097 -3.02050 D33 -0.97487 -0.00000 0.00103 -0.00139 -0.00037 -0.97524 D34 -3.05942 0.00006 0.00155 -0.00077 0.00077 -3.05865 D35 -0.98705 -0.00008 0.00172 -0.00299 -0.00128 -0.98833 D36 1.05761 -0.00001 0.00100 -0.00167 -0.00067 1.05693 D37 0.86841 -0.00000 -0.00298 -0.00043 -0.00341 0.86500 D38 -1.18961 -0.00018 -0.00441 -0.00211 -0.00652 -1.19613 D39 3.06257 -0.00002 -0.00328 -0.00202 -0.00528 3.05729 D40 -1.22930 0.00005 -0.00260 0.00031 -0.00230 -1.23161 D41 2.99586 -0.00013 -0.00402 -0.00137 -0.00541 2.99045 D42 0.96486 0.00003 -0.00290 -0.00128 -0.00417 0.96068 D43 3.04881 0.00002 -0.00206 -0.00045 -0.00252 3.04630 D44 0.99079 -0.00016 -0.00349 -0.00213 -0.00562 0.98517 D45 -1.04021 -0.00000 -0.00236 -0.00205 -0.00439 -1.04460 D46 -0.86841 0.00000 0.00298 0.00043 0.00341 -0.86500 D47 -3.04881 -0.00002 0.00206 0.00045 0.00252 -3.04630 D48 1.22930 -0.00005 0.00260 -0.00031 0.00230 1.23161 D49 1.18961 0.00018 0.00441 0.00211 0.00652 1.19613 D50 -0.99079 0.00016 0.00349 0.00213 0.00562 -0.98517 D51 -2.99586 0.00013 0.00402 0.00137 0.00541 -2.99045 D52 -3.06257 0.00002 0.00328 0.00202 0.00528 -3.05729 D53 1.04021 0.00000 0.00236 0.00205 0.00439 1.04460 D54 -0.96486 -0.00003 0.00290 0.00128 0.00417 -0.96068 D55 0.99301 0.00010 -0.00008 0.00099 0.00086 0.99387 D56 3.10274 0.00008 -0.00006 0.00059 0.00049 3.10322 D57 -1.09372 0.00009 -0.00007 0.00079 0.00068 -1.09305 D58 -3.10274 -0.00008 0.00006 -0.00059 -0.00049 -3.10322 D59 -0.99301 -0.00010 0.00008 -0.00099 -0.00086 -0.99387 D60 1.09372 -0.00009 0.00007 -0.00079 -0.00068 1.09305 D61 -1.05487 0.00001 -0.00001 0.00020 0.00019 -1.05468 D62 1.05487 -0.00001 0.00001 -0.00020 -0.00019 1.05468 D63 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001091 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.017142 0.001800 NO RMS Displacement 0.003179 0.001200 NO Predicted change in Energy=-1.333791D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002155 -0.006301 0.000621 2 6 0 -0.000355 0.006749 1.536481 3 6 0 1.430185 -0.006301 2.095435 4 6 0 2.267826 1.146772 1.524294 5 6 0 2.269706 1.216764 -0.011014 6 6 0 0.839911 1.146772 -0.570352 7 1 0 0.876881 1.100429 -1.664572 8 1 0 0.358427 2.102650 -0.310832 9 17 0 3.211652 -0.267168 -0.653137 10 6 0 3.017615 2.446685 -0.520862 11 1 0 4.045892 2.465428 -0.147375 12 1 0 3.045753 2.465428 -1.614504 13 1 0 2.508275 3.354848 -0.173646 14 1 0 1.850296 2.102650 1.877629 15 1 0 3.299868 1.100429 1.889770 16 1 0 1.912651 -0.960289 1.849869 17 1 0 1.413654 0.067360 3.189929 18 1 0 -0.522026 0.908358 1.892103 19 1 0 -0.564591 -0.851867 1.921119 20 1 0 0.407055 -0.960289 -0.358729 21 1 0 -1.022673 0.067360 -0.383982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535918 0.000000 3 C 2.535255 1.535918 0.000000 4 C 2.963852 2.538591 1.535390 0.000000 5 C 2.576395 3.002009 2.576395 1.536903 0.000000 6 C 1.535390 2.538591 2.963852 2.535050 1.536903 7 H 2.182399 3.494628 3.958364 3.479330 2.165121 8 H 2.161391 2.816752 3.374383 2.815527 2.127833 9 Cl 3.285775 3.896979 3.285775 2.762469 1.871266 10 C 3.922000 4.392505 3.922000 2.536656 1.527095 11 H 4.741641 5.025196 4.240468 2.773959 2.175452 12 H 4.240468 5.025196 4.741641 3.492288 2.175452 13 H 4.196228 4.519682 4.196228 2.795785 2.157491 14 H 3.374383 2.816752 2.161391 1.101309 2.127833 15 H 3.958364 3.494628 2.182399 1.095825 2.165121 16 H 2.824855 2.166326 1.096890 2.161447 2.886162 17 H 3.488473 2.176462 1.097095 2.160805 3.507134 18 H 2.165427 1.100684 2.165427 2.824075 3.392748 19 H 2.173591 1.097056 2.173591 3.489214 4.005698 20 H 1.096890 2.166326 2.824855 3.383482 2.886162 21 H 1.097095 2.176462 3.488473 3.953988 3.507134 6 7 8 9 10 6 C 0.000000 7 H 1.095825 0.000000 8 H 1.101309 1.762343 0.000000 9 Cl 2.762469 2.888681 3.724796 0.000000 10 C 2.536656 2.775468 2.689564 2.723994 0.000000 11 H 3.492288 3.769315 3.708871 2.901522 1.094164 12 H 2.773959 2.563150 3.008802 2.901522 1.094164 13 H 2.795785 3.157009 2.491719 3.720705 1.097609 14 H 2.815527 3.807778 2.648592 3.724796 2.689564 15 H 3.479330 4.301652 3.807778 2.888681 2.775468 16 H 3.383482 4.203650 4.057812 2.903939 4.295205 17 H 3.953988 4.992147 4.184643 4.256038 4.690826 18 H 2.824075 3.826718 2.656022 4.669096 4.551693 19 H 3.489214 4.329721 3.816116 4.607459 5.447561 20 H 2.161447 2.484456 3.063699 2.903939 4.295205 21 H 2.160805 2.513055 2.460730 4.256038 4.690826 11 12 13 14 15 11 H 0.000000 12 H 1.775597 0.000000 13 H 1.776519 1.776519 0.000000 14 H 3.008802 3.708871 2.491719 0.000000 15 H 2.563150 3.769315 3.157009 1.762343 0.000000 16 H 4.502804 5.002134 4.803102 3.063699 2.484456 17 H 4.880267 5.612224 4.829017 2.460730 2.513055 18 H 5.239257 5.239257 4.408555 2.656022 3.826718 19 H 6.044805 6.044805 5.614891 3.816116 4.329721 20 H 5.002134 4.502804 4.803102 4.057812 4.203650 21 H 5.612224 4.880267 4.829017 4.184643 4.992147 16 17 18 19 20 16 H 0.000000 17 H 1.760915 0.000000 18 H 3.069410 2.477597 0.000000 19 H 2.480637 2.523552 1.760979 0.000000 20 H 2.672962 3.829136 3.069410 2.480637 0.000000 21 H 3.829136 4.325336 2.477597 2.523552 1.760915 21 21 H 0.000000 Stoichiometry C7H13Cl Framework group CS[SG(C3H3Cl),X(C4H10)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.596055 -1.348556 1.267627 2 6 0 1.255920 -1.911357 0.000000 3 6 0 0.596055 -1.348556 -1.267627 4 6 0 0.596055 0.186834 -1.267525 5 6 0 -0.008351 0.811449 -0.000000 6 6 0 0.596055 0.186834 1.267525 7 1 0 0.079644 0.579174 2.150826 8 1 0 1.635782 0.545478 1.324296 9 17 0 -1.844330 0.449765 -0.000000 10 6 0 0.124001 2.332799 -0.000000 11 1 0 -0.343708 2.768984 -0.887798 12 1 0 -0.343708 2.768984 0.887798 13 1 0 1.186603 2.607793 -0.000000 14 1 0 1.635782 0.545478 -1.324296 15 1 0 0.079644 0.579174 -2.150826 16 1 0 -0.437129 -1.710435 -1.336481 17 1 0 1.117938 -1.709330 -2.162668 18 1 0 2.325402 -1.651137 0.000000 19 1 0 1.201802 -3.007077 0.000000 20 1 0 -0.437129 -1.710435 1.336481 21 1 0 1.117938 -1.709330 2.162668 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3262532 1.3337585 1.3060112 Standard basis: 6-31G(d) (6D, 7F) There are 93 symmetry adapted cartesian basis functions of A' symmetry. There are 57 symmetry adapted cartesian basis functions of A" symmetry. There are 93 symmetry adapted basis functions of A' symmetry. There are 57 symmetry adapted basis functions of A" symmetry. 150 basis functions, 300 primitive gaussians, 150 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 483.1927487159 Hartrees. NAtoms= 21 NActive= 21 NUniq= 14 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 3.62D-03 NBF= 93 57 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 93 57 Initial guess from the checkpoint file: "/scratch/webmo-13362/509384/Gau-28929.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000000 -0.000000 0.001382 Ang= 0.16 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') 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') Keep R1 ints in memory in symmetry-blocked form, NReq=96360055. 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) = -734.795769061 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0058 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095746 0.000039404 0.000013721 2 6 -0.000015970 -0.000029707 0.000010887 3 6 0.000022219 0.000039404 -0.000094137 4 6 -0.000007683 -0.000022546 0.000246923 5 6 -0.000055606 0.000202183 0.000037906 6 6 -0.000232650 -0.000022546 -0.000083088 7 1 0.000046819 -0.000041035 0.000019765 8 1 0.000135149 -0.000035353 0.000037817 9 17 -0.000130115 0.000122087 0.000088699 10 6 0.000059249 0.000063621 -0.000040390 11 1 0.000018154 -0.000043212 -0.000032445 12 1 0.000036835 -0.000043212 -0.000005041 13 1 -0.000030491 -0.000108289 0.000020786 14 1 0.000014190 -0.000035353 -0.000139621 15 1 -0.000001288 -0.000041035 -0.000050804 16 1 0.000019739 -0.000008500 -0.000026084 17 1 0.000001967 -0.000013656 0.000011520 18 1 -0.000000326 0.000002958 0.000000223 19 1 0.000002576 -0.000003056 -0.000001756 20 1 0.000031493 -0.000008500 -0.000008841 21 1 -0.000010005 -0.000013656 -0.000006041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246923 RMS 0.000070533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000192808 RMS 0.000039958 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= -1.08D-05 DEPred=-1.33D-05 R= 8.08D-01 TightC=F SS= 1.41D+00 RLast= 2.30D-02 DXNew= 9.0461D-01 6.9101D-02 Trust test= 8.08D-01 RLast= 2.30D-02 DXMaxT set to 5.38D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00436 0.00468 0.00506 0.00632 0.01810 Eigenvalues --- 0.01957 0.03281 0.03691 0.03709 0.04095 Eigenvalues --- 0.04759 0.04789 0.05005 0.05413 0.05539 Eigenvalues --- 0.05720 0.05744 0.06289 0.07065 0.08075 Eigenvalues --- 0.08091 0.08110 0.08162 0.08475 0.08477 Eigenvalues --- 0.08632 0.08882 0.12063 0.12079 0.14010 Eigenvalues --- 0.14679 0.16000 0.16010 0.16427 0.16801 Eigenvalues --- 0.18306 0.21471 0.26674 0.27637 0.27761 Eigenvalues --- 0.28570 0.28963 0.29514 0.30276 0.33402 Eigenvalues --- 0.33442 0.33606 0.33859 0.34009 0.34012 Eigenvalues --- 0.34014 0.34048 0.34158 0.34173 0.34283 Eigenvalues --- 0.34359 0.34449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.99094373D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90198 0.12665 -0.06260 0.03397 Iteration 1 RMS(Cart)= 0.00117197 RMS(Int)= 0.00000956 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000954 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000954 ClnCor: largest displacement from symmetrization is 1.29D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90246 -0.00003 0.00002 -0.00001 0.00002 2.90248 R2 2.90147 -0.00006 -0.00000 -0.00017 -0.00017 2.90130 R3 2.07282 0.00002 0.00005 -0.00004 0.00002 2.07284 R4 2.07321 0.00001 -0.00001 0.00004 0.00004 2.07324 R5 2.90246 -0.00003 0.00002 -0.00001 0.00002 2.90248 R6 2.07999 0.00000 0.00000 0.00000 0.00001 2.08000 R7 2.07313 0.00000 -0.00001 0.00001 0.00001 2.07314 R8 2.90147 -0.00006 -0.00000 -0.00017 -0.00017 2.90130 R9 2.07282 0.00002 0.00005 -0.00004 0.00002 2.07284 R10 2.07321 0.00001 -0.00001 0.00004 0.00004 2.07324 R11 2.90433 -0.00001 -0.00023 0.00029 0.00005 2.90438 R12 2.08117 -0.00008 -0.00001 -0.00024 -0.00024 2.08093 R13 2.07081 -0.00002 0.00001 -0.00004 -0.00003 2.07078 R14 2.90433 -0.00001 -0.00023 0.00029 0.00005 2.90438 R15 3.53618 -0.00019 0.00159 -0.00176 -0.00017 3.53601 R16 2.88579 -0.00005 0.00009 -0.00029 -0.00020 2.88559 R17 2.07081 -0.00002 0.00001 -0.00004 -0.00003 2.07078 R18 2.08117 -0.00008 -0.00001 -0.00024 -0.00024 2.08093 R19 2.06767 0.00001 0.00002 0.00000 0.00002 2.06769 R20 2.06767 0.00001 0.00002 0.00000 0.00002 2.06769 R21 2.07418 -0.00007 -0.00003 -0.00016 -0.00019 2.07399 A1 1.94590 0.00005 -0.00005 0.00024 0.00019 1.94610 A2 1.91303 -0.00001 -0.00004 -0.00003 -0.00008 1.91295 A3 1.92672 -0.00002 0.00005 -0.00001 0.00005 1.92677 A4 1.90701 -0.00003 0.00001 -0.00037 -0.00036 1.90665 A5 1.90593 -0.00000 0.00002 0.00018 0.00019 1.90612 A6 1.86332 0.00001 0.00002 -0.00003 -0.00001 1.86331 A7 1.94154 -0.00004 0.00004 -0.00010 -0.00007 1.94148 A8 1.90796 0.00001 -0.00001 0.00004 0.00004 1.90800 A9 1.92281 0.00001 -0.00001 -0.00001 -0.00002 1.92279 A10 1.90796 0.00001 -0.00001 0.00004 0.00004 1.90800 A11 1.92281 0.00001 -0.00001 -0.00001 -0.00002 1.92279 A12 1.85882 -0.00000 -0.00001 0.00005 0.00004 1.85886 A13 1.94590 0.00005 -0.00005 0.00024 0.00019 1.94610 A14 1.91303 -0.00001 -0.00004 -0.00003 -0.00008 1.91295 A15 1.92672 -0.00002 0.00005 -0.00001 0.00005 1.92677 A16 1.90701 -0.00003 0.00001 -0.00037 -0.00036 1.90665 A17 1.90593 -0.00000 0.00002 0.00018 0.00019 1.90612 A18 1.86332 0.00001 0.00002 -0.00003 -0.00001 1.86331 A19 1.98938 -0.00004 -0.00030 -0.00020 -0.00052 1.98886 A20 1.90250 0.00010 0.00028 0.00046 0.00075 1.90324 A21 1.93690 -0.00001 -0.00006 0.00006 0.00001 1.93691 A22 1.85609 -0.00007 -0.00002 -0.00059 -0.00061 1.85548 A23 1.91128 0.00000 0.00008 -0.00030 -0.00022 1.91106 A24 1.86164 0.00002 0.00005 0.00061 0.00065 1.86229 A25 1.93944 0.00004 0.00006 0.00005 0.00014 1.93958 A26 1.88314 -0.00004 -0.00060 0.00013 -0.00048 1.88267 A27 1.95067 0.00002 0.00042 0.00018 0.00065 1.95132 A28 1.88314 -0.00004 -0.00060 0.00013 -0.00048 1.88267 A29 1.95067 0.00002 0.00042 0.00018 0.00065 1.95132 A30 1.85208 -0.00001 0.00011 -0.00071 -0.00062 1.85146 A31 1.98938 -0.00004 -0.00030 -0.00020 -0.00052 1.98886 A32 1.93690 -0.00001 -0.00006 0.00006 0.00001 1.93691 A33 1.90250 0.00010 0.00028 0.00046 0.00075 1.90324 A34 1.91128 0.00000 0.00008 -0.00030 -0.00022 1.91106 A35 1.85609 -0.00007 -0.00002 -0.00059 -0.00061 1.85548 A36 1.86164 0.00002 0.00005 0.00061 0.00065 1.86229 A37 1.93917 -0.00001 0.00011 -0.00022 -0.00010 1.93907 A38 1.93917 -0.00001 0.00011 -0.00022 -0.00010 1.93907 A39 1.91081 -0.00011 -0.00009 -0.00052 -0.00061 1.91020 A40 1.89307 -0.00001 -0.00004 -0.00018 -0.00022 1.89284 A41 1.89014 0.00007 -0.00005 0.00059 0.00054 1.89068 A42 1.89014 0.00007 -0.00005 0.00059 0.00054 1.89068 D1 -0.95741 0.00001 0.00007 0.00012 0.00019 -0.95722 D2 1.15133 0.00001 0.00009 0.00014 0.00022 1.15156 D3 -3.09493 0.00002 0.00007 0.00022 0.00028 -3.09465 D4 1.15634 -0.00001 0.00002 -0.00020 -0.00019 1.15615 D5 -3.01810 -0.00001 0.00003 -0.00019 -0.00016 -3.01826 D6 -0.98117 -0.00000 0.00001 -0.00011 -0.00010 -0.98127 D7 -3.07915 -0.00001 0.00005 -0.00026 -0.00021 -3.07936 D8 -0.97041 -0.00001 0.00006 -0.00024 -0.00018 -0.97059 D9 1.06652 -0.00000 0.00004 -0.00017 -0.00012 1.06640 D10 0.92490 -0.00000 0.00026 0.00001 0.00027 0.92517 D11 3.09250 -0.00004 0.00009 -0.00050 -0.00041 3.09209 D12 -1.14543 0.00004 0.00028 0.00056 0.00084 -1.14458 D13 -1.19236 -0.00000 0.00035 0.00014 0.00048 -1.19187 D14 0.97524 -0.00004 0.00017 -0.00037 -0.00020 0.97504 D15 3.02050 0.00004 0.00037 0.00069 0.00106 3.02156 D16 3.05865 0.00001 0.00031 0.00028 0.00059 3.05924 D17 -1.05693 -0.00003 0.00013 -0.00022 -0.00009 -1.05703 D18 0.98833 0.00005 0.00033 0.00084 0.00116 0.98949 D19 0.95741 -0.00001 -0.00007 -0.00012 -0.00019 0.95722 D20 -1.15634 0.00001 -0.00002 0.00020 0.00019 -1.15615 D21 3.07915 0.00001 -0.00005 0.00026 0.00021 3.07936 D22 -1.15133 -0.00001 -0.00009 -0.00014 -0.00022 -1.15156 D23 3.01810 0.00001 -0.00003 0.00019 0.00016 3.01826 D24 0.97041 0.00001 -0.00006 0.00024 0.00018 0.97059 D25 3.09493 -0.00002 -0.00007 -0.00022 -0.00028 3.09465 D26 0.98117 0.00000 -0.00001 0.00011 0.00010 0.98127 D27 -1.06652 0.00000 -0.00004 0.00017 0.00012 -1.06640 D28 -0.92490 0.00000 -0.00026 -0.00001 -0.00027 -0.92517 D29 1.14543 -0.00004 -0.00028 -0.00056 -0.00084 1.14458 D30 -3.09250 0.00004 -0.00009 0.00050 0.00041 -3.09209 D31 1.19236 0.00000 -0.00035 -0.00014 -0.00048 1.19187 D32 -3.02050 -0.00004 -0.00037 -0.00069 -0.00106 -3.02156 D33 -0.97524 0.00004 -0.00017 0.00037 0.00020 -0.97504 D34 -3.05865 -0.00001 -0.00031 -0.00028 -0.00059 -3.05924 D35 -0.98833 -0.00005 -0.00033 -0.00084 -0.00116 -0.98949 D36 1.05693 0.00003 -0.00013 0.00022 0.00009 1.05703 D37 0.86500 0.00000 0.00079 0.00009 0.00088 0.86588 D38 -1.19613 0.00006 0.00185 -0.00018 0.00167 -1.19446 D39 3.05729 0.00008 0.00186 0.00051 0.00235 3.05964 D40 -1.23161 -0.00005 0.00063 0.00003 0.00067 -1.23093 D41 2.99045 0.00001 0.00169 -0.00023 0.00146 2.99191 D42 0.96068 0.00003 0.00170 0.00045 0.00214 0.96283 D43 3.04630 -0.00004 0.00055 -0.00022 0.00034 3.04663 D44 0.98517 0.00001 0.00161 -0.00048 0.00113 0.98630 D45 -1.04460 0.00003 0.00161 0.00020 0.00181 -1.04279 D46 -0.86500 -0.00000 -0.00079 -0.00009 -0.00088 -0.86588 D47 -3.04630 0.00004 -0.00055 0.00022 -0.00034 -3.04663 D48 1.23161 0.00005 -0.00063 -0.00003 -0.00067 1.23093 D49 1.19613 -0.00006 -0.00185 0.00018 -0.00167 1.19446 D50 -0.98517 -0.00001 -0.00161 0.00048 -0.00113 -0.98630 D51 -2.99045 -0.00001 -0.00169 0.00023 -0.00146 -2.99191 D52 -3.05729 -0.00008 -0.00186 -0.00051 -0.00235 -3.05964 D53 1.04460 -0.00003 -0.00161 -0.00020 -0.00181 1.04279 D54 -0.96068 -0.00003 -0.00170 -0.00045 -0.00214 -0.96283 D55 0.99387 -0.00003 -0.00050 0.00009 -0.00039 0.99348 D56 3.10322 -0.00005 -0.00039 -0.00044 -0.00081 3.10242 D57 -1.09305 -0.00004 -0.00044 -0.00017 -0.00060 -1.09364 D58 -3.10322 0.00005 0.00039 0.00044 0.00081 -3.10242 D59 -0.99387 0.00003 0.00050 -0.00009 0.00039 -0.99348 D60 1.09305 0.00004 0.00044 0.00017 0.00060 1.09364 D61 -1.05468 0.00001 -0.00006 0.00027 0.00021 -1.05447 D62 1.05468 -0.00001 0.00006 -0.00027 -0.00021 1.05447 D63 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.003861 0.001800 NO RMS Displacement 0.001172 0.001200 YES Predicted change in Energy=-9.804113D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002297 -0.006081 0.000550 2 6 0 -0.000278 0.006008 1.536429 3 6 0 1.430303 -0.006081 2.095329 4 6 0 2.267132 1.147798 1.524867 5 6 0 2.268910 1.217706 -0.010471 6 6 0 0.839123 1.147798 -0.569916 7 1 0 0.876393 1.101760 -1.664124 8 1 0 0.358087 2.103535 -0.309590 9 17 0 3.209609 -0.267270 -0.651744 10 6 0 3.018395 2.446090 -0.521394 11 1 0 4.046751 2.463600 -0.148037 12 1 0 3.046683 2.463600 -1.615063 13 1 0 2.509847 3.354780 -0.174718 14 1 0 1.849016 2.103535 1.877492 15 1 0 3.299273 1.101760 1.890061 16 1 0 1.913632 -0.959430 1.848941 17 1 0 1.413787 0.066661 3.189904 18 1 0 -0.522811 0.906890 1.892639 19 1 0 -0.563667 -0.853426 1.920490 20 1 0 0.408277 -0.959430 -0.359303 21 1 0 -1.022601 0.066661 -0.384097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535929 0.000000 3 C 2.535212 1.535929 0.000000 4 C 2.963859 2.538694 1.535301 0.000000 5 C 2.575910 3.001721 2.575910 1.536930 0.000000 6 C 1.535301 2.538694 2.963859 2.535218 1.536930 7 H 2.182314 3.494677 3.958234 3.479359 2.164974 8 H 2.161771 2.817061 3.373983 2.814804 2.127301 9 Cl 3.283376 3.894375 3.283376 2.761941 1.871176 10 C 3.922042 4.393293 3.922042 2.537152 1.526989 11 H 4.741204 5.025498 4.240026 2.774344 2.175292 12 H 4.240026 5.025498 4.741204 3.492591 2.175292 13 H 4.196894 4.521397 4.196894 2.796117 2.156876 14 H 3.373983 2.817061 2.161771 1.101181 2.127301 15 H 3.958234 3.494677 2.182314 1.095810 2.164974 16 H 2.824647 2.166284 1.096899 2.161110 2.885058 17 H 3.488492 2.176520 1.097114 2.160880 3.506928 18 H 2.165469 1.100688 2.165469 2.824372 3.392955 19 H 2.173586 1.097059 2.173586 3.489247 4.005208 20 H 1.096899 2.166284 2.824647 3.383172 2.885058 21 H 1.097114 2.176520 3.488492 3.954155 3.506928 6 7 8 9 10 6 C 0.000000 7 H 1.095810 0.000000 8 H 1.101181 1.762656 0.000000 9 Cl 2.761941 2.888434 3.724106 0.000000 10 C 2.537152 2.775109 2.690621 2.723210 0.000000 11 H 3.492591 3.768859 3.709716 2.900376 1.094175 12 H 2.774344 2.562650 3.010391 2.900376 1.094175 13 H 2.796117 3.156359 2.492765 3.719740 1.097507 14 H 2.814804 3.806914 2.646922 3.724106 2.690621 15 H 3.479359 4.301462 3.806914 2.888434 2.775109 16 H 3.383172 4.203094 4.057183 2.900356 4.293781 17 H 3.954155 4.992175 4.184474 4.253791 4.691501 18 H 2.824372 3.827050 2.656643 4.667279 4.553771 19 H 3.489247 4.329663 3.816610 4.604082 5.448006 20 H 2.161110 2.483988 3.063780 2.900356 4.293781 21 H 2.160880 2.513181 2.461850 4.253791 4.691501 11 12 13 14 15 11 H 0.000000 12 H 1.775472 0.000000 13 H 1.776791 1.776791 0.000000 14 H 3.010391 3.709716 2.492765 0.000000 15 H 2.562650 3.768859 3.156359 1.762656 0.000000 16 H 4.500584 5.000026 4.802403 3.063780 2.483988 17 H 4.880540 5.612430 4.830503 2.461850 2.513181 18 H 5.241050 5.241050 4.411706 2.656643 3.827050 19 H 6.044620 6.044620 5.616528 3.816610 4.329663 20 H 5.000026 4.500584 4.802403 4.057183 4.203094 21 H 5.612430 4.880540 4.830503 4.184474 4.992175 16 17 18 19 20 16 H 0.000000 17 H 1.760934 0.000000 18 H 3.069416 2.477761 0.000000 19 H 2.480598 2.523549 1.761011 0.000000 20 H 2.672534 3.828940 3.069416 2.480598 0.000000 21 H 3.828940 4.325444 2.477761 2.523549 1.760934 21 21 H 0.000000 Stoichiometry C7H13Cl Framework group CS[SG(C3H3Cl),X(C4H10)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.596677 -1.347439 1.267606 2 6 0 1.256440 -1.910435 0.000000 3 6 0 0.596677 -1.347439 -1.267606 4 6 0 0.596677 0.187862 -1.267609 5 6 0 -0.008272 0.811849 -0.000000 6 6 0 0.596677 0.187862 1.267609 7 1 0 0.079948 0.580145 2.150731 8 1 0 1.636065 0.547240 1.323461 9 17 0 -1.843494 0.446802 -0.000000 10 6 0 0.120322 2.333414 -0.000000 11 1 0 -0.348681 2.768362 -0.887736 12 1 0 -0.348681 2.768362 0.887736 13 1 0 1.182314 2.610354 -0.000000 14 1 0 1.636065 0.547240 -1.323461 15 1 0 0.079948 0.580145 -2.150731 16 1 0 -0.436659 -1.708951 -1.336267 17 1 0 1.118288 -1.708476 -2.162722 18 1 0 2.326002 -1.650529 0.000000 19 1 0 1.201957 -3.006140 0.000000 20 1 0 -0.436659 -1.708951 1.336267 21 1 0 1.118288 -1.708476 2.162722 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3264630 1.3345155 1.3067871 Standard basis: 6-31G(d) (6D, 7F) There are 93 symmetry adapted cartesian basis functions of A' symmetry. There are 57 symmetry adapted cartesian basis functions of A" symmetry. There are 93 symmetry adapted basis functions of A' symmetry. There are 57 symmetry adapted basis functions of A" symmetry. 150 basis functions, 300 primitive gaussians, 150 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 483.2590243204 Hartrees. NAtoms= 21 NActive= 21 NUniq= 14 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 3.62D-03 NBF= 93 57 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 93 57 Initial guess from the checkpoint file: "/scratch/webmo-13362/509384/Gau-28929.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000514 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') 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') Keep R1 ints in memory in symmetry-blocked form, NReq=96360055. 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) = -734.795770140 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023338 0.000017791 0.000009268 2 6 -0.000000987 -0.000003140 0.000000673 3 6 -0.000000098 0.000017791 -0.000025111 4 6 -0.000007457 -0.000013866 0.000057768 5 6 0.000048986 -0.000027117 -0.000033393 6 6 -0.000056498 -0.000013866 -0.000014171 7 1 0.000013031 -0.000006276 0.000016070 8 1 0.000017777 0.000006572 0.000007198 9 17 -0.000028531 0.000017177 0.000019449 10 6 -0.000002758 0.000030021 0.000001880 11 1 -0.000008871 -0.000009443 -0.000006353 12 1 0.000002672 -0.000009443 0.000010579 13 1 -0.000000842 0.000003973 0.000000574 14 1 -0.000000203 0.000006572 -0.000019178 15 1 -0.000010196 -0.000006276 -0.000018003 16 1 0.000005828 -0.000001793 -0.000002881 17 1 -0.000002302 -0.000003996 0.000001002 18 1 0.000000067 -0.000000628 -0.000000046 19 1 0.000004007 0.000001736 -0.000002731 20 1 0.000004812 -0.000001793 -0.000004372 21 1 -0.000001774 -0.000003996 0.000001777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057768 RMS 0.000016940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034695 RMS 0.000007263 Search for a local minimum. Step number 6 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.08D-06 DEPred=-9.80D-07 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 7.74D-03 DXNew= 9.0461D-01 2.3227D-02 Trust test= 1.10D+00 RLast= 7.74D-03 DXMaxT set to 5.38D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00436 0.00468 0.00508 0.00660 0.01811 Eigenvalues --- 0.01985 0.03327 0.03682 0.03711 0.04096 Eigenvalues --- 0.04697 0.04760 0.04931 0.05414 0.05517 Eigenvalues --- 0.05715 0.05747 0.06287 0.07067 0.08009 Eigenvalues --- 0.08074 0.08111 0.08124 0.08364 0.08472 Eigenvalues --- 0.08656 0.08879 0.11994 0.12063 0.13786 Eigenvalues --- 0.14680 0.15891 0.16000 0.16497 0.16815 Eigenvalues --- 0.18312 0.21495 0.26627 0.27637 0.27761 Eigenvalues --- 0.28572 0.28963 0.29433 0.30336 0.33385 Eigenvalues --- 0.33442 0.33606 0.33864 0.34010 0.34013 Eigenvalues --- 0.34014 0.34048 0.34173 0.34188 0.34289 Eigenvalues --- 0.34359 0.34648 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-6.73151291D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16997 -0.15837 -0.00687 -0.00041 -0.00431 Iteration 1 RMS(Cart)= 0.00014470 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000167 ClnCor: largest displacement from symmetrization is 6.30D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90248 -0.00001 0.00001 -0.00005 -0.00004 2.90244 R2 2.90130 -0.00002 -0.00003 -0.00005 -0.00008 2.90122 R3 2.07284 0.00000 0.00001 0.00001 0.00001 2.07285 R4 2.07324 0.00000 0.00001 -0.00000 0.00001 2.07325 R5 2.90248 -0.00001 0.00001 -0.00005 -0.00004 2.90244 R6 2.08000 -0.00000 0.00000 -0.00000 -0.00000 2.08000 R7 2.07314 -0.00000 0.00000 -0.00002 -0.00001 2.07313 R8 2.90130 -0.00002 -0.00003 -0.00005 -0.00008 2.90122 R9 2.07284 0.00000 0.00001 0.00001 0.00001 2.07285 R10 2.07324 0.00000 0.00001 -0.00000 0.00001 2.07325 R11 2.90438 0.00000 0.00011 -0.00002 0.00009 2.90446 R12 2.08093 -0.00000 -0.00005 0.00003 -0.00002 2.08091 R13 2.07078 -0.00002 0.00000 -0.00004 -0.00004 2.07074 R14 2.90438 0.00000 0.00011 -0.00002 0.00009 2.90446 R15 3.53601 -0.00003 -0.00046 0.00009 -0.00037 3.53564 R16 2.88559 0.00001 0.00004 -0.00000 0.00004 2.88563 R17 2.07078 -0.00002 0.00000 -0.00004 -0.00004 2.07074 R18 2.08093 -0.00000 -0.00005 0.00003 -0.00002 2.08091 R19 2.06769 -0.00001 0.00001 -0.00004 -0.00003 2.06766 R20 2.06769 -0.00001 0.00001 -0.00004 -0.00003 2.06766 R21 2.07399 0.00000 -0.00004 0.00004 -0.00000 2.07399 A1 1.94610 0.00001 0.00003 0.00003 0.00005 1.94615 A2 1.91295 0.00000 -0.00001 0.00002 0.00001 1.91295 A3 1.92677 -0.00001 0.00000 -0.00003 -0.00003 1.92674 A4 1.90665 -0.00001 -0.00004 -0.00004 -0.00008 1.90657 A5 1.90612 0.00000 0.00003 0.00003 0.00007 1.90619 A6 1.86331 0.00000 -0.00002 -0.00001 -0.00002 1.86329 A7 1.94148 -0.00000 -0.00001 -0.00002 -0.00003 1.94145 A8 1.90800 0.00000 -0.00000 0.00003 0.00002 1.90803 A9 1.92279 0.00000 0.00000 -0.00002 -0.00002 1.92277 A10 1.90800 0.00000 -0.00000 0.00003 0.00002 1.90803 A11 1.92279 0.00000 0.00000 -0.00002 -0.00002 1.92277 A12 1.85886 0.00000 0.00001 0.00001 0.00002 1.85888 A13 1.94610 0.00001 0.00003 0.00003 0.00005 1.94615 A14 1.91295 0.00000 -0.00001 0.00002 0.00001 1.91295 A15 1.92677 -0.00001 0.00000 -0.00003 -0.00003 1.92674 A16 1.90665 -0.00001 -0.00004 -0.00004 -0.00008 1.90657 A17 1.90612 0.00000 0.00003 0.00003 0.00007 1.90619 A18 1.86331 0.00000 -0.00002 -0.00001 -0.00002 1.86329 A19 1.98886 -0.00001 -0.00009 0.00001 -0.00008 1.98878 A20 1.90324 0.00002 0.00011 0.00009 0.00019 1.90344 A21 1.93691 0.00000 -0.00001 0.00002 0.00000 1.93691 A22 1.85548 -0.00001 -0.00004 -0.00009 -0.00013 1.85535 A23 1.91106 -0.00000 -0.00006 -0.00006 -0.00012 1.91094 A24 1.86229 0.00000 0.00011 0.00003 0.00014 1.86243 A25 1.93958 0.00000 -0.00010 -0.00002 -0.00012 1.93946 A26 1.88267 -0.00001 0.00008 -0.00005 0.00003 1.88270 A27 1.95132 -0.00000 -0.00003 -0.00000 -0.00005 1.95127 A28 1.88267 -0.00001 0.00008 -0.00005 0.00003 1.88270 A29 1.95132 -0.00000 -0.00003 -0.00000 -0.00005 1.95127 A30 1.85146 0.00001 0.00005 0.00013 0.00018 1.85164 A31 1.98886 -0.00001 -0.00009 0.00001 -0.00008 1.98878 A32 1.93691 0.00000 -0.00001 0.00002 0.00000 1.93691 A33 1.90324 0.00002 0.00011 0.00009 0.00019 1.90344 A34 1.91106 -0.00000 -0.00006 -0.00006 -0.00012 1.91094 A35 1.85548 -0.00001 -0.00004 -0.00009 -0.00013 1.85535 A36 1.86229 0.00000 0.00011 0.00003 0.00014 1.86243 A37 1.93907 -0.00001 -0.00004 -0.00005 -0.00009 1.93898 A38 1.93907 -0.00001 -0.00004 -0.00005 -0.00009 1.93898 A39 1.91020 0.00001 -0.00005 0.00012 0.00007 1.91028 A40 1.89284 0.00000 -0.00005 -0.00001 -0.00006 1.89279 A41 1.89068 0.00000 0.00009 -0.00001 0.00008 1.89077 A42 1.89068 0.00000 0.00009 -0.00001 0.00008 1.89077 D1 -0.95722 0.00000 0.00004 0.00003 0.00006 -0.95716 D2 1.15156 0.00000 0.00003 0.00006 0.00009 1.15164 D3 -3.09465 0.00000 0.00004 0.00008 0.00012 -3.09453 D4 1.15615 -0.00000 -0.00000 0.00000 0.00000 1.15616 D5 -3.01826 -0.00000 -0.00001 0.00004 0.00003 -3.01823 D6 -0.98127 0.00000 -0.00000 0.00006 0.00006 -0.98122 D7 -3.07936 -0.00000 -0.00003 -0.00001 -0.00004 -3.07940 D8 -0.97059 -0.00000 -0.00004 0.00002 -0.00001 -0.97060 D9 1.06640 -0.00000 -0.00003 0.00004 0.00001 1.06641 D10 0.92517 0.00000 0.00014 -0.00000 0.00014 0.92531 D11 3.09209 -0.00001 -0.00002 -0.00007 -0.00008 3.09201 D12 -1.14458 0.00001 0.00018 0.00004 0.00021 -1.14437 D13 -1.19187 0.00000 0.00016 -0.00002 0.00015 -1.19172 D14 0.97504 -0.00001 0.00001 -0.00008 -0.00007 0.97497 D15 3.02156 0.00001 0.00020 0.00003 0.00023 3.02179 D16 3.05924 0.00000 0.00019 -0.00000 0.00019 3.05943 D17 -1.05703 -0.00001 0.00003 -0.00006 -0.00003 -1.05706 D18 0.98949 0.00001 0.00022 0.00004 0.00026 0.98975 D19 0.95722 -0.00000 -0.00004 -0.00003 -0.00006 0.95716 D20 -1.15615 0.00000 0.00000 -0.00000 -0.00000 -1.15616 D21 3.07936 0.00000 0.00003 0.00001 0.00004 3.07940 D22 -1.15156 -0.00000 -0.00003 -0.00006 -0.00009 -1.15164 D23 3.01826 0.00000 0.00001 -0.00004 -0.00003 3.01823 D24 0.97059 0.00000 0.00004 -0.00002 0.00001 0.97060 D25 3.09465 -0.00000 -0.00004 -0.00008 -0.00012 3.09453 D26 0.98127 -0.00000 0.00000 -0.00006 -0.00006 0.98122 D27 -1.06640 0.00000 0.00003 -0.00004 -0.00001 -1.06641 D28 -0.92517 -0.00000 -0.00014 0.00000 -0.00014 -0.92531 D29 1.14458 -0.00001 -0.00018 -0.00004 -0.00021 1.14437 D30 -3.09209 0.00001 0.00002 0.00007 0.00008 -3.09201 D31 1.19187 -0.00000 -0.00016 0.00002 -0.00015 1.19172 D32 -3.02156 -0.00001 -0.00020 -0.00003 -0.00023 -3.02179 D33 -0.97504 0.00001 -0.00001 0.00008 0.00007 -0.97497 D34 -3.05924 -0.00000 -0.00019 0.00000 -0.00019 -3.05943 D35 -0.98949 -0.00001 -0.00022 -0.00004 -0.00026 -0.98975 D36 1.05703 0.00001 -0.00003 0.00006 0.00003 1.05706 D37 0.86588 0.00000 0.00029 -0.00002 0.00027 0.86615 D38 -1.19446 0.00001 0.00021 0.00008 0.00028 -1.19417 D39 3.05964 0.00000 0.00012 -0.00004 0.00008 3.05972 D40 -1.23093 -0.00001 0.00024 -0.00008 0.00016 -1.23077 D41 2.99191 0.00000 0.00016 0.00002 0.00018 2.99209 D42 0.96283 -0.00001 0.00007 -0.00010 -0.00003 0.96280 D43 3.04663 -0.00000 0.00016 -0.00004 0.00012 3.04675 D44 0.98630 0.00001 0.00007 0.00006 0.00014 0.98643 D45 -1.04279 -0.00000 -0.00001 -0.00006 -0.00007 -1.04286 D46 -0.86588 -0.00000 -0.00029 0.00002 -0.00027 -0.86615 D47 -3.04663 0.00000 -0.00016 0.00004 -0.00012 -3.04675 D48 1.23093 0.00001 -0.00024 0.00008 -0.00016 1.23077 D49 1.19446 -0.00001 -0.00021 -0.00008 -0.00028 1.19417 D50 -0.98630 -0.00001 -0.00007 -0.00006 -0.00014 -0.98643 D51 -2.99191 -0.00000 -0.00016 -0.00002 -0.00018 -2.99209 D52 -3.05964 -0.00000 -0.00012 0.00004 -0.00008 -3.05972 D53 1.04279 0.00000 0.00001 0.00006 0.00007 1.04286 D54 -0.96283 0.00001 -0.00007 0.00010 0.00003 -0.96280 D55 0.99348 0.00000 0.00016 0.00005 0.00021 0.99369 D56 3.10242 -0.00000 0.00005 -0.00002 0.00002 3.10244 D57 -1.09364 0.00000 0.00010 0.00002 0.00012 -1.09353 D58 -3.10242 0.00000 -0.00005 0.00002 -0.00002 -3.10244 D59 -0.99348 -0.00000 -0.00016 -0.00005 -0.00021 -0.99369 D60 1.09364 -0.00000 -0.00010 -0.00002 -0.00012 1.09353 D61 -1.05447 0.00000 0.00006 0.00004 0.00010 -1.05437 D62 1.05447 -0.00000 -0.00006 -0.00004 -0.00010 1.05437 D63 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000578 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-3.340781D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5359 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5353 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0969 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0971 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5359 -DE/DX = 0.0 ! ! R6 R(2,18) 1.1007 -DE/DX = 0.0 ! ! R7 R(2,19) 1.0971 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5353 -DE/DX = 0.0 ! ! R9 R(3,16) 1.0969 -DE/DX = 0.0 ! ! R10 R(3,17) 1.0971 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5369 -DE/DX = 0.0 ! ! R12 R(4,14) 1.1012 -DE/DX = 0.0 ! ! R13 R(4,15) 1.0958 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5369 -DE/DX = 0.0 ! ! R15 R(5,9) 1.8712 -DE/DX = 0.0 ! ! R16 R(5,10) 1.527 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0958 -DE/DX = 0.0 ! ! R18 R(6,8) 1.1012 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0942 -DE/DX = 0.0 ! ! R20 R(10,12) 1.0942 -DE/DX = 0.0 ! ! R21 R(10,13) 1.0975 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.5032 -DE/DX = 0.0 ! ! A2 A(2,1,20) 109.6038 -DE/DX = 0.0 ! ! A3 A(2,1,21) 110.3956 -DE/DX = 0.0 ! ! A4 A(6,1,20) 109.2431 -DE/DX = 0.0 ! ! A5 A(6,1,21) 109.2128 -DE/DX = 0.0 ! ! A6 A(20,1,21) 106.7599 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.2384 -DE/DX = 0.0 ! ! A8 A(1,2,18) 109.3205 -DE/DX = 0.0 ! ! A9 A(1,2,19) 110.1675 -DE/DX = 0.0 ! ! A10 A(3,2,18) 109.3205 -DE/DX = 0.0 ! ! A11 A(3,2,19) 110.1675 -DE/DX = 0.0 ! ! A12 A(18,2,19) 106.5049 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.5032 -DE/DX = 0.0 ! ! A14 A(2,3,16) 109.6038 -DE/DX = 0.0 ! ! A15 A(2,3,17) 110.3956 -DE/DX = 0.0 ! ! A16 A(4,3,16) 109.2431 -DE/DX = 0.0 ! ! A17 A(4,3,17) 109.2128 -DE/DX = 0.0 ! ! A18 A(16,3,17) 106.7599 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.9535 -DE/DX = 0.0 ! ! A20 A(3,4,14) 109.0478 -DE/DX = 0.0 ! ! A21 A(3,4,15) 110.9765 -DE/DX = 0.0 ! ! A22 A(5,4,14) 106.3112 -DE/DX = 0.0 ! ! A23 A(5,4,15) 109.4959 -DE/DX = 0.0 ! ! A24 A(14,4,15) 106.7013 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.1297 -DE/DX = 0.0 ! ! A26 A(4,5,9) 107.8689 -DE/DX = 0.0 ! ! A27 A(4,5,10) 111.8024 -DE/DX = 0.0 ! ! A28 A(6,5,9) 107.8689 -DE/DX = 0.0 ! ! A29 A(6,5,10) 111.8024 -DE/DX = 0.0 ! ! A30 A(9,5,10) 106.0808 -DE/DX = 0.0 ! ! A31 A(1,6,5) 113.9535 -DE/DX = 0.0 ! ! A32 A(1,6,7) 110.9765 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.0478 -DE/DX = 0.0 ! ! A34 A(5,6,7) 109.4959 -DE/DX = 0.0 ! ! A35 A(5,6,8) 106.3112 -DE/DX = 0.0 ! ! A36 A(7,6,8) 106.7013 -DE/DX = 0.0 ! ! A37 A(5,10,11) 111.1004 -DE/DX = 0.0 ! ! A38 A(5,10,12) 111.1004 -DE/DX = 0.0 ! ! A39 A(5,10,13) 109.4465 -DE/DX = 0.0 ! ! A40 A(11,10,12) 108.452 -DE/DX = 0.0 ! ! A41 A(11,10,13) 108.3282 -DE/DX = 0.0 ! ! A42 A(12,10,13) 108.3282 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -54.8447 -DE/DX = 0.0 ! ! D2 D(6,1,2,18) 65.9793 -DE/DX = 0.0 ! ! D3 D(6,1,2,19) -177.3101 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) 66.2428 -DE/DX = 0.0 ! ! D5 D(20,1,2,18) -172.9333 -DE/DX = 0.0 ! ! D6 D(20,1,2,19) -56.2227 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -176.4346 -DE/DX = 0.0 ! ! D8 D(21,1,2,18) -55.6106 -DE/DX = 0.0 ! ! D9 D(21,1,2,19) 61.1 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 53.0082 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 177.1634 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -65.5798 -DE/DX = 0.0 ! ! D13 D(20,1,6,5) -68.2894 -DE/DX = 0.0 ! ! D14 D(20,1,6,7) 55.8659 -DE/DX = 0.0 ! ! D15 D(20,1,6,8) 173.1226 -DE/DX = 0.0 ! ! D16 D(21,1,6,5) 175.2815 -DE/DX = 0.0 ! ! D17 D(21,1,6,7) -60.5632 -DE/DX = 0.0 ! ! D18 D(21,1,6,8) 56.6935 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 54.8447 -DE/DX = 0.0 ! ! D20 D(1,2,3,16) -66.2428 -DE/DX = 0.0 ! ! D21 D(1,2,3,17) 176.4346 -DE/DX = 0.0 ! ! D22 D(18,2,3,4) -65.9793 -DE/DX = 0.0 ! ! D23 D(18,2,3,16) 172.9333 -DE/DX = 0.0 ! ! D24 D(18,2,3,17) 55.6106 -DE/DX = 0.0 ! ! D25 D(19,2,3,4) 177.3101 -DE/DX = 0.0 ! ! D26 D(19,2,3,16) 56.2227 -DE/DX = 0.0 ! ! D27 D(19,2,3,17) -61.1 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -53.0082 -DE/DX = 0.0 ! ! D29 D(2,3,4,14) 65.5798 -DE/DX = 0.0 ! ! D30 D(2,3,4,15) -177.1634 -DE/DX = 0.0 ! ! D31 D(16,3,4,5) 68.2894 -DE/DX = 0.0 ! ! D32 D(16,3,4,14) -173.1226 -DE/DX = 0.0 ! ! D33 D(16,3,4,15) -55.8659 -DE/DX = 0.0 ! ! D34 D(17,3,4,5) -175.2815 -DE/DX = 0.0 ! ! D35 D(17,3,4,14) -56.6935 -DE/DX = 0.0 ! ! D36 D(17,3,4,15) 60.5632 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 49.6114 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -68.4373 -DE/DX = 0.0 ! ! D39 D(3,4,5,10) 175.3046 -DE/DX = 0.0 ! ! D40 D(14,4,5,6) -70.5272 -DE/DX = 0.0 ! ! D41 D(14,4,5,9) 171.4241 -DE/DX = 0.0 ! ! D42 D(14,4,5,10) 55.166 -DE/DX = 0.0 ! ! D43 D(15,4,5,6) 174.5593 -DE/DX = 0.0 ! ! D44 D(15,4,5,9) 56.5106 -DE/DX = 0.0 ! ! D45 D(15,4,5,10) -59.7475 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -49.6114 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) -174.5593 -DE/DX = 0.0 ! ! D48 D(4,5,6,8) 70.5272 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 68.4373 -DE/DX = 0.0 ! ! D50 D(9,5,6,7) -56.5106 -DE/DX = 0.0 ! ! D51 D(9,5,6,8) -171.4241 -DE/DX = 0.0 ! ! D52 D(10,5,6,1) -175.3046 -DE/DX = 0.0 ! ! D53 D(10,5,6,7) 59.7475 -DE/DX = 0.0 ! ! D54 D(10,5,6,8) -55.166 -DE/DX = 0.0 ! ! D55 D(4,5,10,11) 56.9222 -DE/DX = 0.0 ! ! D56 D(4,5,10,12) 177.7553 -DE/DX = 0.0 ! ! D57 D(4,5,10,13) -62.6612 -DE/DX = 0.0 ! ! D58 D(6,5,10,11) -177.7553 -DE/DX = 0.0 ! ! D59 D(6,5,10,12) -56.9222 -DE/DX = 0.0 ! ! D60 D(6,5,10,13) 62.6612 -DE/DX = 0.0 ! ! D61 D(9,5,10,11) -60.4165 -DE/DX = 0.0 ! ! D62 D(9,5,10,12) 60.4165 -DE/DX = 0.0 ! ! D63 D(9,5,10,13) -180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002297 -0.006081 0.000550 2 6 0 -0.000278 0.006008 1.536429 3 6 0 1.430303 -0.006081 2.095329 4 6 0 2.267132 1.147798 1.524867 5 6 0 2.268910 1.217706 -0.010471 6 6 0 0.839123 1.147798 -0.569916 7 1 0 0.876393 1.101760 -1.664124 8 1 0 0.358087 2.103535 -0.309590 9 17 0 3.209609 -0.267270 -0.651744 10 6 0 3.018395 2.446090 -0.521394 11 1 0 4.046751 2.463600 -0.148037 12 1 0 3.046683 2.463600 -1.615063 13 1 0 2.509847 3.354780 -0.174718 14 1 0 1.849016 2.103535 1.877492 15 1 0 3.299273 1.101760 1.890061 16 1 0 1.913632 -0.959430 1.848941 17 1 0 1.413787 0.066661 3.189904 18 1 0 -0.522811 0.906890 1.892639 19 1 0 -0.563667 -0.853426 1.920490 20 1 0 0.408277 -0.959430 -0.359303 21 1 0 -1.022601 0.066661 -0.384097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535929 0.000000 3 C 2.535212 1.535929 0.000000 4 C 2.963859 2.538694 1.535301 0.000000 5 C 2.575910 3.001721 2.575910 1.536930 0.000000 6 C 1.535301 2.538694 2.963859 2.535218 1.536930 7 H 2.182314 3.494677 3.958234 3.479359 2.164974 8 H 2.161771 2.817061 3.373983 2.814804 2.127301 9 Cl 3.283376 3.894375 3.283376 2.761941 1.871176 10 C 3.922042 4.393293 3.922042 2.537152 1.526989 11 H 4.741204 5.025498 4.240026 2.774344 2.175292 12 H 4.240026 5.025498 4.741204 3.492591 2.175292 13 H 4.196894 4.521397 4.196894 2.796117 2.156876 14 H 3.373983 2.817061 2.161771 1.101181 2.127301 15 H 3.958234 3.494677 2.182314 1.095810 2.164974 16 H 2.824647 2.166284 1.096899 2.161110 2.885058 17 H 3.488492 2.176520 1.097114 2.160880 3.506928 18 H 2.165469 1.100688 2.165469 2.824372 3.392955 19 H 2.173586 1.097059 2.173586 3.489247 4.005208 20 H 1.096899 2.166284 2.824647 3.383172 2.885058 21 H 1.097114 2.176520 3.488492 3.954155 3.506928 6 7 8 9 10 6 C 0.000000 7 H 1.095810 0.000000 8 H 1.101181 1.762656 0.000000 9 Cl 2.761941 2.888434 3.724106 0.000000 10 C 2.537152 2.775109 2.690621 2.723210 0.000000 11 H 3.492591 3.768859 3.709716 2.900376 1.094175 12 H 2.774344 2.562650 3.010391 2.900376 1.094175 13 H 2.796117 3.156359 2.492765 3.719740 1.097507 14 H 2.814804 3.806914 2.646922 3.724106 2.690621 15 H 3.479359 4.301462 3.806914 2.888434 2.775109 16 H 3.383172 4.203094 4.057183 2.900356 4.293781 17 H 3.954155 4.992175 4.184474 4.253791 4.691501 18 H 2.824372 3.827050 2.656643 4.667279 4.553771 19 H 3.489247 4.329663 3.816610 4.604082 5.448006 20 H 2.161110 2.483988 3.063780 2.900356 4.293781 21 H 2.160880 2.513181 2.461850 4.253791 4.691501 11 12 13 14 15 11 H 0.000000 12 H 1.775472 0.000000 13 H 1.776791 1.776791 0.000000 14 H 3.010391 3.709716 2.492765 0.000000 15 H 2.562650 3.768859 3.156359 1.762656 0.000000 16 H 4.500584 5.000026 4.802403 3.063780 2.483988 17 H 4.880540 5.612430 4.830503 2.461850 2.513181 18 H 5.241050 5.241050 4.411706 2.656643 3.827050 19 H 6.044620 6.044620 5.616528 3.816610 4.329663 20 H 5.000026 4.500584 4.802403 4.057183 4.203094 21 H 5.612430 4.880540 4.830503 4.184474 4.992175 16 17 18 19 20 16 H 0.000000 17 H 1.760934 0.000000 18 H 3.069416 2.477761 0.000000 19 H 2.480598 2.523549 1.761011 0.000000 20 H 2.672534 3.828940 3.069416 2.480598 0.000000 21 H 3.828940 4.325444 2.477761 2.523549 1.760934 21 21 H 0.000000 Stoichiometry C7H13Cl Framework group CS[SG(C3H3Cl),X(C4H10)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.596677 -1.347439 1.267606 2 6 0 1.256440 -1.910435 -0.000000 3 6 0 0.596677 -1.347439 -1.267606 4 6 0 0.596677 0.187862 -1.267609 5 6 0 -0.008272 0.811849 0.000000 6 6 0 0.596677 0.187862 1.267609 7 1 0 0.079948 0.580145 2.150731 8 1 0 1.636065 0.547240 1.323461 9 17 0 -1.843494 0.446802 0.000000 10 6 0 0.120322 2.333414 0.000000 11 1 0 -0.348681 2.768362 -0.887736 12 1 0 -0.348681 2.768362 0.887736 13 1 0 1.182314 2.610354 0.000000 14 1 0 1.636065 0.547240 -1.323461 15 1 0 0.079948 0.580145 -2.150731 16 1 0 -0.436659 -1.708951 -1.336267 17 1 0 1.118288 -1.708476 -2.162722 18 1 0 2.326002 -1.650529 -0.000000 19 1 0 1.201957 -3.006140 -0.000000 20 1 0 -0.436659 -1.708951 1.336267 21 1 0 1.118288 -1.708476 2.162722 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3264630 1.3345155 1.3067871 ********************************************************************** 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.51610 -10.25431 -10.19079 -10.19078 -10.18618 Alpha occ. eigenvalues -- -10.18140 -10.18094 -10.18089 -9.43242 -7.19580 Alpha occ. eigenvalues -- -7.18688 -7.18681 -0.86684 -0.79721 -0.74794 Alpha occ. eigenvalues -- -0.74721 -0.68555 -0.61872 -0.58671 -0.53613 Alpha occ. eigenvalues -- -0.47916 -0.45214 -0.44964 -0.44529 -0.42279 Alpha occ. eigenvalues -- -0.40188 -0.38334 -0.37912 -0.36159 -0.34919 Alpha occ. eigenvalues -- -0.34707 -0.32353 -0.31133 -0.31024 -0.28279 Alpha occ. eigenvalues -- -0.28165 Alpha virt. eigenvalues -- 0.02094 0.07822 0.10927 0.12487 0.13170 Alpha virt. eigenvalues -- 0.15213 0.15723 0.15969 0.16875 0.17339 Alpha virt. eigenvalues -- 0.17937 0.18069 0.19064 0.19392 0.20064 Alpha virt. eigenvalues -- 0.23897 0.24256 0.25189 0.26352 0.27185 Alpha virt. eigenvalues -- 0.28274 0.40106 0.43973 0.48269 0.48924 Alpha virt. eigenvalues -- 0.49133 0.51743 0.53991 0.54740 0.55929 Alpha virt. eigenvalues -- 0.56401 0.57529 0.63340 0.64708 0.65449 Alpha virt. eigenvalues -- 0.66546 0.69651 0.71690 0.73156 0.75126 Alpha virt. eigenvalues -- 0.76488 0.78436 0.81770 0.82988 0.87058 Alpha virt. eigenvalues -- 0.87496 0.87922 0.89410 0.89430 0.90326 Alpha virt. eigenvalues -- 0.91133 0.92952 0.92999 0.94212 0.95620 Alpha virt. eigenvalues -- 0.96900 0.96942 0.97933 0.98146 0.99948 Alpha virt. eigenvalues -- 1.06509 1.08509 1.13247 1.18217 1.23349 Alpha virt. eigenvalues -- 1.35887 1.37152 1.40973 1.41936 1.46238 Alpha virt. eigenvalues -- 1.51714 1.61400 1.69008 1.70151 1.74249 Alpha virt. eigenvalues -- 1.75969 1.83190 1.87072 1.89145 1.89960 Alpha virt. eigenvalues -- 1.91349 1.93105 1.95607 1.98504 1.98704 Alpha virt. eigenvalues -- 2.01613 2.06343 2.09560 2.14513 2.19227 Alpha virt. eigenvalues -- 2.22675 2.22710 2.30530 2.34036 2.36964 Alpha virt. eigenvalues -- 2.37892 2.38902 2.42720 2.44202 2.49507 Alpha virt. eigenvalues -- 2.61499 2.63572 2.70005 2.71703 2.78539 Alpha virt. eigenvalues -- 2.79487 4.10119 4.21181 4.25118 4.29666 Alpha virt. eigenvalues -- 4.36397 4.54469 4.54720 4.62137 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.002472 0.382177 -0.044432 -0.013861 -0.034657 0.374806 2 C 0.382177 4.993732 0.382177 -0.042393 -0.015402 -0.042393 3 C -0.044432 0.382177 5.002472 0.374806 -0.034657 -0.013861 4 C -0.013861 -0.042393 0.374806 5.088163 0.362454 -0.053212 5 C -0.034657 -0.015402 -0.034657 0.362454 5.027461 0.362454 6 C 0.374806 -0.042393 -0.013861 -0.053212 0.362454 5.088163 7 H -0.029925 0.004463 0.000007 0.005407 -0.034774 0.367900 8 H -0.039919 -0.003666 -0.000519 -0.003816 -0.037421 0.359078 9 Cl -0.007237 -0.000641 -0.007237 -0.067221 0.248490 -0.067221 10 C 0.004418 0.000103 0.004418 -0.054153 0.362486 -0.054153 11 H -0.000153 0.000002 0.000025 -0.003971 -0.029436 0.004985 12 H 0.000025 0.000002 -0.000153 0.004985 -0.029436 -0.003971 13 H -0.000057 0.000025 -0.000057 -0.003996 -0.027895 -0.003996 14 H -0.000519 -0.003666 -0.039919 0.359078 -0.037421 -0.003816 15 H 0.000007 0.004463 -0.029925 0.367900 -0.034774 0.005407 16 H -0.003905 -0.037569 0.376660 -0.037273 -0.006649 -0.000570 17 H 0.004863 -0.032907 0.368112 -0.032568 0.004639 0.000101 18 H -0.042598 0.371988 -0.042598 -0.003865 -0.001128 -0.003865 19 H -0.032238 0.370279 -0.032238 0.004684 0.000275 0.004684 20 H 0.376660 -0.037569 -0.003905 -0.000570 -0.006649 -0.037273 21 H 0.368112 -0.032907 0.004863 0.000101 0.004639 -0.032568 7 8 9 10 11 12 1 C -0.029925 -0.039919 -0.007237 0.004418 -0.000153 0.000025 2 C 0.004463 -0.003666 -0.000641 0.000103 0.000002 0.000002 3 C 0.000007 -0.000519 -0.007237 0.004418 0.000025 -0.000153 4 C 0.005407 -0.003816 -0.067221 -0.054153 -0.003971 0.004985 5 C -0.034774 -0.037421 0.248490 0.362486 -0.029436 -0.029436 6 C 0.367900 0.359078 -0.067221 -0.054153 0.004985 -0.003971 7 H 0.576096 -0.033335 -0.002135 -0.004017 -0.000091 0.004245 8 H -0.033335 0.609810 0.005728 -0.004456 -0.000015 -0.000043 9 Cl -0.002135 0.005728 17.073308 -0.069057 -0.001017 -0.001017 10 C -0.004017 -0.004456 -0.069057 5.157269 0.370101 0.370101 11 H -0.000091 -0.000015 -0.001017 0.370101 0.547517 -0.027326 12 H 0.004245 -0.000043 -0.001017 0.370101 -0.027326 0.547517 13 H -0.000056 0.003422 0.005706 0.356736 -0.028397 -0.028397 14 H -0.000096 0.002485 0.005728 -0.004456 -0.000043 -0.000015 15 H -0.000160 -0.000096 -0.002135 -0.004017 0.004245 -0.000091 16 H -0.000023 0.000074 0.008972 0.000066 0.000000 0.000004 17 H 0.000011 -0.000032 -0.000014 -0.000122 -0.000002 0.000002 18 H -0.000034 0.004821 0.000070 -0.000076 0.000001 0.000001 19 H -0.000150 -0.000037 -0.000028 0.000005 -0.000000 -0.000000 20 H -0.003770 0.005553 0.008972 0.000066 0.000004 0.000000 21 H -0.002183 -0.004765 -0.000014 -0.000122 0.000002 -0.000002 13 14 15 16 17 18 1 C -0.000057 -0.000519 0.000007 -0.003905 0.004863 -0.042598 2 C 0.000025 -0.003666 0.004463 -0.037569 -0.032907 0.371988 3 C -0.000057 -0.039919 -0.029925 0.376660 0.368112 -0.042598 4 C -0.003996 0.359078 0.367900 -0.037273 -0.032568 -0.003865 5 C -0.027895 -0.037421 -0.034774 -0.006649 0.004639 -0.001128 6 C -0.003996 -0.003816 0.005407 -0.000570 0.000101 -0.003865 7 H -0.000056 -0.000096 -0.000160 -0.000023 0.000011 -0.000034 8 H 0.003422 0.002485 -0.000096 0.000074 -0.000032 0.004821 9 Cl 0.005706 0.005728 -0.002135 0.008972 -0.000014 0.000070 10 C 0.356736 -0.004456 -0.004017 0.000066 -0.000122 -0.000076 11 H -0.028397 -0.000043 0.004245 0.000000 -0.000002 0.000001 12 H -0.028397 -0.000015 -0.000091 0.000004 0.000002 0.000001 13 H 0.575685 0.003422 -0.000056 -0.000006 -0.000005 0.000002 14 H 0.003422 0.609810 -0.033335 0.005553 -0.004765 0.004821 15 H -0.000056 -0.033335 0.576096 -0.003770 -0.002183 -0.000034 16 H -0.000006 0.005553 -0.003770 0.571803 -0.034959 0.005591 17 H -0.000005 -0.004765 -0.002183 -0.034959 0.603338 -0.004594 18 H 0.000002 0.004821 -0.000034 0.005591 -0.004594 0.622314 19 H 0.000000 -0.000037 -0.000150 -0.004040 -0.002187 -0.036799 20 H -0.000006 0.000074 -0.000023 0.003419 -0.000033 0.005591 21 H -0.000005 -0.000032 0.000011 -0.000033 -0.000159 -0.004594 19 20 21 1 C -0.032238 0.376660 0.368112 2 C 0.370279 -0.037569 -0.032907 3 C -0.032238 -0.003905 0.004863 4 C 0.004684 -0.000570 0.000101 5 C 0.000275 -0.006649 0.004639 6 C 0.004684 -0.037273 -0.032568 7 H -0.000150 -0.003770 -0.002183 8 H -0.000037 0.005553 -0.004765 9 Cl -0.000028 0.008972 -0.000014 10 C 0.000005 0.000066 -0.000122 11 H -0.000000 0.000004 0.000002 12 H -0.000000 0.000000 -0.000002 13 H 0.000000 -0.000006 -0.000005 14 H -0.000037 0.000074 -0.000032 15 H -0.000150 -0.000023 0.000011 16 H -0.004040 0.003419 -0.000033 17 H -0.002187 -0.000033 -0.000159 18 H -0.036799 0.005591 -0.004594 19 H 0.598539 -0.004040 -0.002187 20 H -0.004040 0.571803 -0.034959 21 H -0.002187 -0.034959 0.603338 Mulliken charges: 1 1 C -0.264041 2 C -0.260299 3 C -0.264041 4 C -0.250677 5 C -0.042602 6 C -0.250677 7 H 0.152619 8 H 0.137146 9 Cl -0.132000 10 C -0.431140 11 H 0.163568 12 H 0.163568 13 H 0.147930 14 H 0.137146 15 H 0.152619 16 H 0.156654 17 H 0.133462 18 H 0.124985 19 H 0.135661 20 H 0.156654 21 H 0.133462 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026075 2 C 0.000347 3 C 0.026075 4 C 0.039089 5 C -0.042602 6 C 0.039089 9 Cl -0.132000 10 C 0.043926 Electronic spatial extent (au): = 1162.9668 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3247 Y= 0.2068 Z= 0.0000 Tot= 2.3339 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.0305 YY= -56.2313 ZZ= -56.8116 XY= 1.2431 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0060 YY= 1.7931 ZZ= 1.2129 XY= 1.2431 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1622 YYY= 2.8545 ZZZ= -0.0000 XYY= -2.0045 XXY= -1.1445 XXZ= -0.0000 XZZ= -1.7317 YZZ= 1.3292 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -484.7258 YYYY= -691.8761 ZZZZ= -373.5790 XXXY= 109.0826 XXXZ= -0.0000 YYYX= 99.8809 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -200.7295 XXZZ= -145.9993 YYZZ= -177.2428 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 30.4026 N-N= 4.832590243204D+02 E-N=-2.694696103653D+03 KE= 7.305956953446D+02 Symmetry A' KE= 6.019074481294D+02 Symmetry A" KE= 1.286882472151D+02 B after Tr= 0.009895 -0.019223 -0.006745 Rot= 0.999988 0.002803 -0.000000 0.004111 Ang= 0.57 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 Cl,5,B8,6,A7,1,D6,0 C,5,B9,6,A8,1,D7,0 H,10,B10,5,A9,6,D8,0 H,10,B11,5,A10,6,D9,0 H,10,B12,5,A11,6,D10,0 H,4,B13,3,A12,2,D11,0 H,4,B14,3,A13,2,D12,0 H,3,B15,2,A14,1,D13,0 H,3,B16,2,A15,1,D14,0 H,2,B17,1,A16,6,D15,0 H,2,B18,1,A17,6,D16,0 H,1,B19,2,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 Variables: B1=1.53592876 B2=1.53592876 B3=1.53530065 B4=1.53693041 B5=1.53530065 B6=1.09581004 B7=1.10118053 B8=1.87117591 B9=1.52698921 B10=1.094175 B11=1.094175 B12=1.09750743 B13=1.10118053 B14=1.09581004 B15=1.09689946 B16=1.09711365 B17=1.10068816 B18=1.09705867 B19=1.09689946 B20=1.09711365 A1=111.23837658 A2=111.50315813 A3=113.95345085 A4=111.50315813 A5=110.97654223 A6=109.04783007 A7=107.86888613 A8=111.80237936 A9=111.10038331 A10=111.10038331 A11=109.44654754 A12=109.04783007 A13=110.97654223 A14=109.6038279 A15=110.39555378 A16=109.32049705 A17=110.16749562 A18=109.6038279 A19=110.39555378 D1=54.84467746 D2=-53.00821354 D3=-54.84467746 D4=177.16344836 D5=-65.57977811 D6=68.43730822 D7=-175.30461303 D8=-177.75528994 D9=-56.92222665 D10=62.6612417 D11=65.57977811 D12=-177.16344836 D13=-66.24279271 D14=176.43455721 D15=65.97925284 D16=-177.31012315 D17=66.24279271 D18=-176.43455721 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-31G(d)\C7H13Cl1\BESSELMAN\24-Jul-20 20\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C7H13Cl 1-bromo-1- methylcyclohexane\\0,1\C,0.0022965207,-0.0060808879,0.0005498797\C,-0. 0002783379,0.0060084045,1.5364289049\C,1.4303025551,-0.0060808849,2.09 53290018\C,2.2671323213,1.1477984676,1.5248673688\C,2.2689097149,1.217 7064778,-0.0104712919\C,0.8391232473,1.1477984645,-0.5699162123\H,0.87 63933244,1.101760065,-1.6641241654\H,0.3580868271,2.103535334,-0.30959 03545\Cl,3.2096088396,-0.2672696762,-0.6517436858\C,3.0183949604,2.446 090083,-0.5213936349\H,4.0467513853,2.4636002045,-0.1480367228\H,3.046 6831806,2.4636002024,-1.6150627335\H,2.5098473825,3.3547802799,-0.1747 179403\H,1.8490157575,2.1035353372,1.8774919971\H,3.2992728048,1.10176 00702,1.8900606409\H,1.9136321512,-0.9594297079,1.8489412017\H,1.41378 72471,0.0666607403,3.1899039215\H,-0.5228114472,0.9068903602,1.8926385 036\H,-0.5636670998,-0.8534263736,1.9204897091\H,0.4082771998,-0.95942 97111,-0.3593030547\H,-1.0226005821,0.0666607351,-0.3840966323\\Versio n=ES64L-G16RevC.01\State=1-A'\HF=-734.7957701\RMSD=6.072e-09\RMSF=1.69 4e-05\Dipole=-0.5236278,0.6644648,0.3569558\Quadrupole=-0.8053385,0.69 68838,0.1084547,1.3625996,1.1637294,-0.9288809\PG=CS [SG(C3H3Cl1),X(C4 H10)]\\@ The archive entry for this job was punched. Discoveries are often made by not following instructions, by going off the main road, by trying the untried. -- Frank Tyger Job cpu time: 0 days 0 hours 10 minutes 17.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 54.2 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 24 08:52:41 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-13362/509384/Gau-28929.chk" ----------------------------------- C7H13Cl 1-bromo-1-methylcyclohexane ----------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0022965207,-0.0060808879,0.0005498797 C,0,-0.0002783379,0.0060084045,1.5364289049 C,0,1.4303025551,-0.0060808849,2.0953290018 C,0,2.2671323213,1.1477984676,1.5248673688 C,0,2.2689097149,1.2177064778,-0.0104712919 C,0,0.8391232473,1.1477984645,-0.5699162123 H,0,0.8763933244,1.101760065,-1.6641241654 H,0,0.3580868271,2.103535334,-0.3095903545 Cl,0,3.2096088396,-0.2672696762,-0.6517436858 C,0,3.0183949604,2.446090083,-0.5213936349 H,0,4.0467513853,2.4636002045,-0.1480367228 H,0,3.0466831806,2.4636002024,-1.6150627335 H,0,2.5098473825,3.3547802799,-0.1747179403 H,0,1.8490157575,2.1035353372,1.8774919971 H,0,3.2992728048,1.1017600702,1.8900606409 H,0,1.9136321512,-0.9594297079,1.8489412017 H,0,1.4137872471,0.0666607403,3.1899039215 H,0,-0.5228114472,0.9068903602,1.8926385036 H,0,-0.5636670998,-0.8534263736,1.9204897091 H,0,0.4082771998,-0.9594297111,-0.3593030547 H,0,-1.0226005821,0.0666607351,-0.3840966323 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5359 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5353 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.0969 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.0971 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5359 calculate D2E/DX2 analytically ! ! R6 R(2,18) 1.1007 calculate D2E/DX2 analytically ! ! R7 R(2,19) 1.0971 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5353 calculate D2E/DX2 analytically ! ! R9 R(3,16) 1.0969 calculate D2E/DX2 analytically ! ! R10 R(3,17) 1.0971 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5369 calculate D2E/DX2 analytically ! ! R12 R(4,14) 1.1012 calculate D2E/DX2 analytically ! ! R13 R(4,15) 1.0958 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5369 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.8712 calculate D2E/DX2 analytically ! ! R16 R(5,10) 1.527 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0958 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.1012 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.0942 calculate D2E/DX2 analytically ! ! R20 R(10,12) 1.0942 calculate D2E/DX2 analytically ! ! R21 R(10,13) 1.0975 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.5032 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 109.6038 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 110.3956 calculate D2E/DX2 analytically ! ! A4 A(6,1,20) 109.2431 calculate D2E/DX2 analytically ! ! A5 A(6,1,21) 109.2128 calculate D2E/DX2 analytically ! ! A6 A(20,1,21) 106.7599 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.2384 calculate D2E/DX2 analytically ! ! A8 A(1,2,18) 109.3205 calculate D2E/DX2 analytically ! ! A9 A(1,2,19) 110.1675 calculate D2E/DX2 analytically ! ! A10 A(3,2,18) 109.3205 calculate D2E/DX2 analytically ! ! A11 A(3,2,19) 110.1675 calculate D2E/DX2 analytically ! ! A12 A(18,2,19) 106.5049 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.5032 calculate D2E/DX2 analytically ! ! A14 A(2,3,16) 109.6038 calculate D2E/DX2 analytically ! ! A15 A(2,3,17) 110.3956 calculate D2E/DX2 analytically ! ! A16 A(4,3,16) 109.2431 calculate D2E/DX2 analytically ! ! A17 A(4,3,17) 109.2128 calculate D2E/DX2 analytically ! ! A18 A(16,3,17) 106.7599 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 113.9535 calculate D2E/DX2 analytically ! ! A20 A(3,4,14) 109.0478 calculate D2E/DX2 analytically ! ! A21 A(3,4,15) 110.9765 calculate D2E/DX2 analytically ! ! A22 A(5,4,14) 106.3112 calculate D2E/DX2 analytically ! ! A23 A(5,4,15) 109.4959 calculate D2E/DX2 analytically ! ! A24 A(14,4,15) 106.7013 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 111.1297 calculate D2E/DX2 analytically ! ! A26 A(4,5,9) 107.8689 calculate D2E/DX2 analytically ! ! A27 A(4,5,10) 111.8024 calculate D2E/DX2 analytically ! ! A28 A(6,5,9) 107.8689 calculate D2E/DX2 analytically ! ! A29 A(6,5,10) 111.8024 calculate D2E/DX2 analytically ! ! A30 A(9,5,10) 106.0808 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 113.9535 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 110.9765 calculate D2E/DX2 analytically ! ! A33 A(1,6,8) 109.0478 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 109.4959 calculate D2E/DX2 analytically ! ! A35 A(5,6,8) 106.3112 calculate D2E/DX2 analytically ! ! A36 A(7,6,8) 106.7013 calculate D2E/DX2 analytically ! ! A37 A(5,10,11) 111.1004 calculate D2E/DX2 analytically ! ! A38 A(5,10,12) 111.1004 calculate D2E/DX2 analytically ! ! A39 A(5,10,13) 109.4465 calculate D2E/DX2 analytically ! ! A40 A(11,10,12) 108.452 calculate D2E/DX2 analytically ! ! A41 A(11,10,13) 108.3282 calculate D2E/DX2 analytically ! ! A42 A(12,10,13) 108.3282 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -54.8447 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,18) 65.9793 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,19) -177.3101 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,3) 66.2428 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,18) -172.9333 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,19) -56.2227 calculate D2E/DX2 analytically ! ! D7 D(21,1,2,3) -176.4346 calculate D2E/DX2 analytically ! ! D8 D(21,1,2,18) -55.6106 calculate D2E/DX2 analytically ! ! D9 D(21,1,2,19) 61.1 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 53.0082 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 177.1634 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -65.5798 calculate D2E/DX2 analytically ! ! D13 D(20,1,6,5) -68.2894 calculate D2E/DX2 analytically ! ! D14 D(20,1,6,7) 55.8659 calculate D2E/DX2 analytically ! ! D15 D(20,1,6,8) 173.1226 calculate D2E/DX2 analytically ! ! D16 D(21,1,6,5) 175.2815 calculate D2E/DX2 analytically ! ! D17 D(21,1,6,7) -60.5632 calculate D2E/DX2 analytically ! ! D18 D(21,1,6,8) 56.6935 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 54.8447 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,16) -66.2428 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,17) 176.4346 calculate D2E/DX2 analytically ! ! D22 D(18,2,3,4) -65.9793 calculate D2E/DX2 analytically ! ! D23 D(18,2,3,16) 172.9333 calculate D2E/DX2 analytically ! ! D24 D(18,2,3,17) 55.6106 calculate D2E/DX2 analytically ! ! D25 D(19,2,3,4) 177.3101 calculate D2E/DX2 analytically ! ! D26 D(19,2,3,16) 56.2227 calculate D2E/DX2 analytically ! ! D27 D(19,2,3,17) -61.1 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -53.0082 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,14) 65.5798 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,15) -177.1634 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,5) 68.2894 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,14) -173.1226 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,15) -55.8659 calculate D2E/DX2 analytically ! ! D34 D(17,3,4,5) -175.2815 calculate D2E/DX2 analytically ! ! D35 D(17,3,4,14) -56.6935 calculate D2E/DX2 analytically ! ! D36 D(17,3,4,15) 60.5632 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 49.6114 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -68.4373 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,10) 175.3046 calculate D2E/DX2 analytically ! ! D40 D(14,4,5,6) -70.5272 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,9) 171.4241 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,10) 55.166 calculate D2E/DX2 analytically ! ! D43 D(15,4,5,6) 174.5593 calculate D2E/DX2 analytically ! ! D44 D(15,4,5,9) 56.5106 calculate D2E/DX2 analytically ! ! D45 D(15,4,5,10) -59.7475 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -49.6114 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,7) -174.5593 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,8) 70.5272 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) 68.4373 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,7) -56.5106 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,8) -171.4241 calculate D2E/DX2 analytically ! ! D52 D(10,5,6,1) -175.3046 calculate D2E/DX2 analytically ! ! D53 D(10,5,6,7) 59.7475 calculate D2E/DX2 analytically ! ! D54 D(10,5,6,8) -55.166 calculate D2E/DX2 analytically ! ! D55 D(4,5,10,11) 56.9222 calculate D2E/DX2 analytically ! ! D56 D(4,5,10,12) 177.7553 calculate D2E/DX2 analytically ! ! D57 D(4,5,10,13) -62.6612 calculate D2E/DX2 analytically ! ! D58 D(6,5,10,11) -177.7553 calculate D2E/DX2 analytically ! ! D59 D(6,5,10,12) -56.9222 calculate D2E/DX2 analytically ! ! D60 D(6,5,10,13) 62.6612 calculate D2E/DX2 analytically ! ! D61 D(9,5,10,11) -60.4165 calculate D2E/DX2 analytically ! ! D62 D(9,5,10,12) 60.4165 calculate D2E/DX2 analytically ! ! D63 D(9,5,10,13) -180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002297 -0.006081 0.000550 2 6 0 -0.000278 0.006008 1.536429 3 6 0 1.430303 -0.006081 2.095329 4 6 0 2.267132 1.147798 1.524867 5 6 0 2.268910 1.217706 -0.010471 6 6 0 0.839123 1.147798 -0.569916 7 1 0 0.876393 1.101760 -1.664124 8 1 0 0.358087 2.103535 -0.309590 9 17 0 3.209609 -0.267270 -0.651744 10 6 0 3.018395 2.446090 -0.521394 11 1 0 4.046751 2.463600 -0.148037 12 1 0 3.046683 2.463600 -1.615063 13 1 0 2.509847 3.354780 -0.174718 14 1 0 1.849016 2.103535 1.877492 15 1 0 3.299273 1.101760 1.890061 16 1 0 1.913632 -0.959430 1.848941 17 1 0 1.413787 0.066661 3.189904 18 1 0 -0.522811 0.906890 1.892639 19 1 0 -0.563667 -0.853426 1.920490 20 1 0 0.408277 -0.959430 -0.359303 21 1 0 -1.022601 0.066661 -0.384097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535929 0.000000 3 C 2.535212 1.535929 0.000000 4 C 2.963859 2.538694 1.535301 0.000000 5 C 2.575910 3.001721 2.575910 1.536930 0.000000 6 C 1.535301 2.538694 2.963859 2.535218 1.536930 7 H 2.182314 3.494677 3.958234 3.479359 2.164974 8 H 2.161771 2.817061 3.373983 2.814804 2.127301 9 Cl 3.283376 3.894375 3.283376 2.761941 1.871176 10 C 3.922042 4.393293 3.922042 2.537152 1.526989 11 H 4.741204 5.025498 4.240026 2.774344 2.175292 12 H 4.240026 5.025498 4.741204 3.492591 2.175292 13 H 4.196894 4.521397 4.196894 2.796117 2.156876 14 H 3.373983 2.817061 2.161771 1.101181 2.127301 15 H 3.958234 3.494677 2.182314 1.095810 2.164974 16 H 2.824647 2.166284 1.096899 2.161110 2.885058 17 H 3.488492 2.176520 1.097114 2.160880 3.506928 18 H 2.165469 1.100688 2.165469 2.824372 3.392955 19 H 2.173586 1.097059 2.173586 3.489247 4.005208 20 H 1.096899 2.166284 2.824647 3.383172 2.885058 21 H 1.097114 2.176520 3.488492 3.954155 3.506928 6 7 8 9 10 6 C 0.000000 7 H 1.095810 0.000000 8 H 1.101181 1.762656 0.000000 9 Cl 2.761941 2.888434 3.724106 0.000000 10 C 2.537152 2.775109 2.690621 2.723210 0.000000 11 H 3.492591 3.768859 3.709716 2.900376 1.094175 12 H 2.774344 2.562650 3.010391 2.900376 1.094175 13 H 2.796117 3.156359 2.492765 3.719740 1.097507 14 H 2.814804 3.806914 2.646922 3.724106 2.690621 15 H 3.479359 4.301462 3.806914 2.888434 2.775109 16 H 3.383172 4.203094 4.057183 2.900356 4.293781 17 H 3.954155 4.992175 4.184474 4.253791 4.691501 18 H 2.824372 3.827050 2.656643 4.667279 4.553771 19 H 3.489247 4.329663 3.816610 4.604082 5.448006 20 H 2.161110 2.483988 3.063780 2.900356 4.293781 21 H 2.160880 2.513181 2.461850 4.253791 4.691501 11 12 13 14 15 11 H 0.000000 12 H 1.775472 0.000000 13 H 1.776791 1.776791 0.000000 14 H 3.010391 3.709716 2.492765 0.000000 15 H 2.562650 3.768859 3.156359 1.762656 0.000000 16 H 4.500584 5.000026 4.802403 3.063780 2.483988 17 H 4.880540 5.612430 4.830503 2.461850 2.513181 18 H 5.241050 5.241050 4.411706 2.656643 3.827050 19 H 6.044620 6.044620 5.616528 3.816610 4.329663 20 H 5.000026 4.500584 4.802403 4.057183 4.203094 21 H 5.612430 4.880540 4.830503 4.184474 4.992175 16 17 18 19 20 16 H 0.000000 17 H 1.760934 0.000000 18 H 3.069416 2.477761 0.000000 19 H 2.480598 2.523549 1.761011 0.000000 20 H 2.672534 3.828940 3.069416 2.480598 0.000000 21 H 3.828940 4.325444 2.477761 2.523549 1.760934 21 21 H 0.000000 Stoichiometry C7H13Cl Framework group CS[SG(C3H3Cl),X(C4H10)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.596677 -1.347439 1.267606 2 6 0 1.256440 -1.910435 -0.000000 3 6 0 0.596677 -1.347439 -1.267606 4 6 0 0.596677 0.187862 -1.267609 5 6 0 -0.008272 0.811849 -0.000000 6 6 0 0.596677 0.187862 1.267609 7 1 0 0.079948 0.580145 2.150731 8 1 0 1.636065 0.547240 1.323461 9 17 0 -1.843494 0.446802 0.000000 10 6 0 0.120322 2.333414 -0.000000 11 1 0 -0.348681 2.768362 -0.887736 12 1 0 -0.348681 2.768362 0.887736 13 1 0 1.182314 2.610354 -0.000000 14 1 0 1.636065 0.547240 -1.323461 15 1 0 0.079948 0.580145 -2.150731 16 1 0 -0.436659 -1.708951 -1.336267 17 1 0 1.118288 -1.708476 -2.162722 18 1 0 2.326002 -1.650529 -0.000000 19 1 0 1.201957 -3.006140 0.000000 20 1 0 -0.436659 -1.708951 1.336267 21 1 0 1.118288 -1.708476 2.162722 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3264630 1.3345155 1.3067871 Standard basis: 6-31G(d) (6D, 7F) There are 93 symmetry adapted cartesian basis functions of A' symmetry. There are 57 symmetry adapted cartesian basis functions of A" symmetry. There are 93 symmetry adapted basis functions of A' symmetry. There are 57 symmetry adapted basis functions of A" symmetry. 150 basis functions, 300 primitive gaussians, 150 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 483.2590243204 Hartrees. NAtoms= 21 NActive= 21 NUniq= 14 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 3.62D-03 NBF= 93 57 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 93 57 Initial guess from the checkpoint file: "/scratch/webmo-13362/509384/Gau-28929.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') 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') Keep R1 ints in memory in symmetry-blocked form, NReq=96360055. 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) = -734.795770140 A.U. after 1 cycles NFock= 1 Conv=0.26D-08 -V/T= 2.0057 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 150 NBasis= 150 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 150 NOA= 36 NOB= 36 NVA= 114 NVB= 114 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 symmetry-blocked form, NReq=96368690. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 45. 45 vectors produced by pass 0 Test12= 9.12D-15 2.22D-09 XBig12= 6.62D+01 3.88D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 9.12D-15 2.22D-09 XBig12= 5.52D+00 6.02D-01. 45 vectors produced by pass 2 Test12= 9.12D-15 2.22D-09 XBig12= 1.14D-01 5.04D-02. 45 vectors produced by pass 3 Test12= 9.12D-15 2.22D-09 XBig12= 6.80D-04 3.91D-03. 45 vectors produced by pass 4 Test12= 9.12D-15 2.22D-09 XBig12= 9.29D-07 1.09D-04. 30 vectors produced by pass 5 Test12= 9.12D-15 2.22D-09 XBig12= 6.55D-10 2.88D-06. 3 vectors produced by pass 6 Test12= 9.12D-15 2.22D-09 XBig12= 5.43D-13 9.80D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 258 with 45 vectors. Isotropic polarizability for W= 0.000000 81.00 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.51610 -10.25431 -10.19079 -10.19078 -10.18618 Alpha occ. eigenvalues -- -10.18140 -10.18094 -10.18089 -9.43242 -7.19580 Alpha occ. eigenvalues -- -7.18688 -7.18681 -0.86684 -0.79721 -0.74794 Alpha occ. eigenvalues -- -0.74721 -0.68555 -0.61872 -0.58671 -0.53613 Alpha occ. eigenvalues -- -0.47916 -0.45214 -0.44964 -0.44529 -0.42279 Alpha occ. eigenvalues -- -0.40188 -0.38334 -0.37912 -0.36159 -0.34919 Alpha occ. eigenvalues -- -0.34707 -0.32353 -0.31133 -0.31024 -0.28279 Alpha occ. eigenvalues -- -0.28165 Alpha virt. eigenvalues -- 0.02094 0.07822 0.10927 0.12487 0.13170 Alpha virt. eigenvalues -- 0.15213 0.15723 0.15969 0.16875 0.17339 Alpha virt. eigenvalues -- 0.17937 0.18069 0.19064 0.19392 0.20064 Alpha virt. eigenvalues -- 0.23897 0.24256 0.25189 0.26352 0.27185 Alpha virt. eigenvalues -- 0.28274 0.40106 0.43973 0.48269 0.48924 Alpha virt. eigenvalues -- 0.49133 0.51743 0.53991 0.54740 0.55929 Alpha virt. eigenvalues -- 0.56401 0.57529 0.63340 0.64708 0.65449 Alpha virt. eigenvalues -- 0.66546 0.69651 0.71690 0.73156 0.75126 Alpha virt. eigenvalues -- 0.76488 0.78436 0.81770 0.82988 0.87058 Alpha virt. eigenvalues -- 0.87496 0.87922 0.89410 0.89430 0.90327 Alpha virt. eigenvalues -- 0.91133 0.92952 0.92999 0.94212 0.95620 Alpha virt. eigenvalues -- 0.96900 0.96942 0.97933 0.98146 0.99948 Alpha virt. eigenvalues -- 1.06509 1.08509 1.13247 1.18217 1.23349 Alpha virt. eigenvalues -- 1.35887 1.37152 1.40973 1.41936 1.46238 Alpha virt. eigenvalues -- 1.51714 1.61400 1.69008 1.70151 1.74249 Alpha virt. eigenvalues -- 1.75969 1.83190 1.87072 1.89145 1.89960 Alpha virt. eigenvalues -- 1.91349 1.93105 1.95607 1.98504 1.98704 Alpha virt. eigenvalues -- 2.01613 2.06343 2.09560 2.14513 2.19227 Alpha virt. eigenvalues -- 2.22675 2.22710 2.30530 2.34036 2.36964 Alpha virt. eigenvalues -- 2.37892 2.38902 2.42720 2.44202 2.49507 Alpha virt. eigenvalues -- 2.61499 2.63572 2.70005 2.71703 2.78539 Alpha virt. eigenvalues -- 2.79487 4.10119 4.21181 4.25118 4.29666 Alpha virt. eigenvalues -- 4.36397 4.54469 4.54720 4.62137 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.002472 0.382176 -0.044432 -0.013861 -0.034657 0.374806 2 C 0.382176 4.993732 0.382176 -0.042393 -0.015402 -0.042393 3 C -0.044432 0.382176 5.002472 0.374806 -0.034657 -0.013861 4 C -0.013861 -0.042393 0.374806 5.088163 0.362454 -0.053212 5 C -0.034657 -0.015402 -0.034657 0.362454 5.027461 0.362454 6 C 0.374806 -0.042393 -0.013861 -0.053212 0.362454 5.088163 7 H -0.029925 0.004463 0.000007 0.005407 -0.034774 0.367900 8 H -0.039919 -0.003666 -0.000519 -0.003816 -0.037421 0.359078 9 Cl -0.007237 -0.000641 -0.007237 -0.067221 0.248490 -0.067221 10 C 0.004418 0.000103 0.004418 -0.054153 0.362486 -0.054153 11 H -0.000153 0.000002 0.000025 -0.003971 -0.029436 0.004985 12 H 0.000025 0.000002 -0.000153 0.004985 -0.029436 -0.003971 13 H -0.000057 0.000025 -0.000057 -0.003996 -0.027895 -0.003996 14 H -0.000519 -0.003666 -0.039919 0.359078 -0.037421 -0.003816 15 H 0.000007 0.004463 -0.029925 0.367900 -0.034774 0.005407 16 H -0.003905 -0.037569 0.376660 -0.037273 -0.006649 -0.000570 17 H 0.004863 -0.032907 0.368112 -0.032568 0.004639 0.000101 18 H -0.042598 0.371988 -0.042598 -0.003865 -0.001128 -0.003865 19 H -0.032238 0.370279 -0.032238 0.004684 0.000275 0.004684 20 H 0.376660 -0.037569 -0.003905 -0.000570 -0.006649 -0.037273 21 H 0.368112 -0.032907 0.004863 0.000101 0.004639 -0.032568 7 8 9 10 11 12 1 C -0.029925 -0.039919 -0.007237 0.004418 -0.000153 0.000025 2 C 0.004463 -0.003666 -0.000641 0.000103 0.000002 0.000002 3 C 0.000007 -0.000519 -0.007237 0.004418 0.000025 -0.000153 4 C 0.005407 -0.003816 -0.067221 -0.054153 -0.003971 0.004985 5 C -0.034774 -0.037421 0.248490 0.362486 -0.029436 -0.029436 6 C 0.367900 0.359078 -0.067221 -0.054153 0.004985 -0.003971 7 H 0.576096 -0.033335 -0.002135 -0.004017 -0.000091 0.004245 8 H -0.033335 0.609810 0.005728 -0.004456 -0.000015 -0.000043 9 Cl -0.002135 0.005728 17.073308 -0.069058 -0.001017 -0.001017 10 C -0.004017 -0.004456 -0.069058 5.157268 0.370101 0.370101 11 H -0.000091 -0.000015 -0.001017 0.370101 0.547517 -0.027326 12 H 0.004245 -0.000043 -0.001017 0.370101 -0.027326 0.547517 13 H -0.000056 0.003422 0.005706 0.356736 -0.028397 -0.028397 14 H -0.000096 0.002485 0.005728 -0.004456 -0.000043 -0.000015 15 H -0.000160 -0.000096 -0.002135 -0.004017 0.004245 -0.000091 16 H -0.000023 0.000074 0.008972 0.000066 0.000000 0.000004 17 H 0.000011 -0.000032 -0.000014 -0.000122 -0.000002 0.000002 18 H -0.000034 0.004821 0.000070 -0.000076 0.000001 0.000001 19 H -0.000150 -0.000037 -0.000028 0.000005 -0.000000 -0.000000 20 H -0.003770 0.005553 0.008972 0.000066 0.000004 0.000000 21 H -0.002183 -0.004765 -0.000014 -0.000122 0.000002 -0.000002 13 14 15 16 17 18 1 C -0.000057 -0.000519 0.000007 -0.003905 0.004863 -0.042598 2 C 0.000025 -0.003666 0.004463 -0.037569 -0.032907 0.371988 3 C -0.000057 -0.039919 -0.029925 0.376660 0.368112 -0.042598 4 C -0.003996 0.359078 0.367900 -0.037273 -0.032568 -0.003865 5 C -0.027895 -0.037421 -0.034774 -0.006649 0.004639 -0.001128 6 C -0.003996 -0.003816 0.005407 -0.000570 0.000101 -0.003865 7 H -0.000056 -0.000096 -0.000160 -0.000023 0.000011 -0.000034 8 H 0.003422 0.002485 -0.000096 0.000074 -0.000032 0.004821 9 Cl 0.005706 0.005728 -0.002135 0.008972 -0.000014 0.000070 10 C 0.356736 -0.004456 -0.004017 0.000066 -0.000122 -0.000076 11 H -0.028397 -0.000043 0.004245 0.000000 -0.000002 0.000001 12 H -0.028397 -0.000015 -0.000091 0.000004 0.000002 0.000001 13 H 0.575685 0.003422 -0.000056 -0.000006 -0.000005 0.000002 14 H 0.003422 0.609810 -0.033335 0.005553 -0.004765 0.004821 15 H -0.000056 -0.033335 0.576096 -0.003770 -0.002183 -0.000034 16 H -0.000006 0.005553 -0.003770 0.571803 -0.034959 0.005591 17 H -0.000005 -0.004765 -0.002183 -0.034959 0.603337 -0.004594 18 H 0.000002 0.004821 -0.000034 0.005591 -0.004594 0.622314 19 H 0.000000 -0.000037 -0.000150 -0.004040 -0.002187 -0.036799 20 H -0.000006 0.000074 -0.000023 0.003419 -0.000033 0.005591 21 H -0.000005 -0.000032 0.000011 -0.000033 -0.000159 -0.004594 19 20 21 1 C -0.032238 0.376660 0.368112 2 C 0.370279 -0.037569 -0.032907 3 C -0.032238 -0.003905 0.004863 4 C 0.004684 -0.000570 0.000101 5 C 0.000275 -0.006649 0.004639 6 C 0.004684 -0.037273 -0.032568 7 H -0.000150 -0.003770 -0.002183 8 H -0.000037 0.005553 -0.004765 9 Cl -0.000028 0.008972 -0.000014 10 C 0.000005 0.000066 -0.000122 11 H -0.000000 0.000004 0.000002 12 H -0.000000 0.000000 -0.000002 13 H 0.000000 -0.000006 -0.000005 14 H -0.000037 0.000074 -0.000032 15 H -0.000150 -0.000023 0.000011 16 H -0.004040 0.003419 -0.000033 17 H -0.002187 -0.000033 -0.000159 18 H -0.036799 0.005591 -0.004594 19 H 0.598539 -0.004040 -0.002187 20 H -0.004040 0.571803 -0.034959 21 H -0.002187 -0.034959 0.603337 Mulliken charges: 1 1 C -0.264042 2 C -0.260298 3 C -0.264042 4 C -0.250677 5 C -0.042602 6 C -0.250677 7 H 0.152619 8 H 0.137146 9 Cl -0.132000 10 C -0.431140 11 H 0.163568 12 H 0.163568 13 H 0.147930 14 H 0.137146 15 H 0.152619 16 H 0.156654 17 H 0.133462 18 H 0.124985 19 H 0.135661 20 H 0.156654 21 H 0.133462 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026075 2 C 0.000348 3 C 0.026075 4 C 0.039089 5 C -0.042602 6 C 0.039089 9 Cl -0.132000 10 C 0.043926 APT charges: 1 1 C 0.099931 2 C 0.123474 3 C 0.099931 4 C 0.035432 5 C 0.475543 6 C 0.035432 7 H -0.031489 8 H -0.041684 9 Cl -0.437956 10 C 0.005566 11 H -0.005686 12 H -0.005686 13 H -0.016579 14 H -0.041684 15 H -0.031489 16 H -0.020347 17 H -0.056659 18 H -0.053965 19 H -0.055080 20 H -0.020347 21 H -0.056659 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.022925 2 C 0.014429 3 C 0.022925 4 C -0.037741 5 C 0.475543 6 C -0.037741 9 Cl -0.437956 10 C -0.022385 Electronic spatial extent (au): = 1162.9668 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3247 Y= 0.2068 Z= -0.0000 Tot= 2.3339 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.0305 YY= -56.2314 ZZ= -56.8116 XY= 1.2431 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0060 YY= 1.7931 ZZ= 1.2129 XY= 1.2431 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1622 YYY= 2.8545 ZZZ= -0.0000 XYY= -2.0045 XXY= -1.1445 XXZ= -0.0000 XZZ= -1.7317 YZZ= 1.3292 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -484.7258 YYYY= -691.8762 ZZZZ= -373.5789 XXXY= 109.0826 XXXZ= 0.0000 YYYX= 99.8809 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -200.7296 XXZZ= -145.9993 YYZZ= -177.2428 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 30.4026 N-N= 4.832590243204D+02 E-N=-2.694696098357D+03 KE= 7.305956932261D+02 Symmetry A' KE= 6.019074464032D+02 Symmetry A" KE= 1.286882468230D+02 Exact polarizability: 84.780 -2.428 82.695 0.000 -0.000 75.539 Approx polarizability: 131.872 4.402 106.234 -0.000 0.000 104.134 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.3360 -0.0047 -0.0041 -0.0037 1.3377 6.5622 Low frequencies --- 137.0240 192.6876 266.2012 Diagonal vibrational polarizability: 6.8749092 2.0265348 1.5058576 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 -- 137.0240 192.6874 266.2012 Red. masses -- 3.5543 2.8686 1.0313 Frc consts -- 0.0393 0.0628 0.0431 IR Inten -- 0.7941 0.9237 0.0381 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.08 -0.03 -0.21 -0.01 -0.07 0.01 -0.00 -0.00 2 6 0.24 0.06 -0.00 0.00 0.00 0.04 0.00 0.00 -0.02 3 6 0.08 -0.08 0.03 0.21 0.01 -0.07 -0.01 0.00 -0.00 4 6 -0.10 -0.08 -0.02 0.02 0.01 -0.04 -0.00 0.00 0.01 5 6 -0.06 -0.06 0.00 -0.00 -0.00 -0.04 0.00 0.00 0.01 6 6 -0.10 -0.08 0.02 -0.02 -0.01 -0.04 0.00 -0.00 0.01 7 1 -0.21 -0.16 -0.01 0.03 0.05 -0.04 0.00 -0.01 0.01 8 1 -0.14 0.02 0.12 0.02 -0.13 -0.05 -0.00 -0.00 0.01 9 17 -0.10 0.14 -0.00 -0.00 0.00 0.14 0.00 -0.00 0.01 10 6 0.09 -0.07 0.00 0.00 -0.00 -0.11 0.00 0.00 -0.03 11 1 0.13 -0.02 0.00 0.00 -0.05 -0.14 0.49 -0.07 -0.32 12 1 0.13 -0.02 -0.00 -0.00 0.05 -0.14 -0.49 0.07 -0.32 13 1 0.12 -0.17 0.00 0.00 -0.00 -0.13 0.00 -0.00 0.54 14 1 -0.14 0.02 -0.12 -0.02 0.13 -0.05 0.00 0.00 0.01 15 1 -0.21 -0.16 0.01 -0.03 -0.05 -0.04 -0.00 0.01 0.01 16 1 0.12 -0.22 0.12 0.26 -0.11 -0.29 -0.02 0.02 0.01 17 1 0.05 -0.03 -0.01 0.42 0.10 0.02 -0.03 0.00 -0.01 18 1 0.18 0.32 -0.00 0.00 0.00 0.23 -0.00 0.00 -0.03 19 1 0.50 0.05 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 20 1 0.12 -0.22 -0.12 -0.26 0.11 -0.29 0.02 -0.02 0.01 21 1 0.05 -0.03 0.01 -0.42 -0.10 0.02 0.03 -0.00 -0.01 4 5 6 A' A" A' Frequencies -- 268.2562 284.1049 331.2620 Red. masses -- 2.9594 2.0281 2.3272 Frc consts -- 0.1255 0.0965 0.1505 IR Inten -- 1.0572 0.0129 1.9101 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.03 0.01 -0.04 0.04 0.03 0.08 0.05 0.06 2 6 -0.02 -0.17 -0.00 0.00 -0.00 0.07 -0.08 -0.03 0.00 3 6 0.12 -0.03 -0.01 0.04 -0.04 0.03 0.08 0.05 -0.06 4 6 0.09 -0.02 0.05 -0.11 -0.01 -0.09 -0.02 0.04 -0.00 5 6 -0.03 -0.02 0.00 0.00 -0.00 -0.04 -0.05 -0.00 0.00 6 6 0.09 -0.02 -0.05 0.11 0.01 -0.09 -0.02 0.04 0.00 7 1 0.21 -0.02 0.01 0.31 0.16 -0.04 -0.04 0.04 -0.00 8 1 0.10 0.01 -0.20 0.17 -0.10 -0.30 -0.05 0.12 -0.02 9 17 -0.08 0.11 0.00 0.00 0.00 -0.04 -0.10 -0.06 -0.00 10 6 -0.18 -0.00 -0.00 -0.00 0.00 0.18 0.19 -0.03 0.00 11 1 -0.25 -0.07 0.00 0.11 0.16 0.20 0.31 0.09 -0.00 12 1 -0.25 -0.07 -0.00 -0.11 -0.16 0.20 0.31 0.09 0.00 13 1 -0.22 0.15 0.00 -0.00 0.00 0.37 0.26 -0.28 0.00 14 1 0.10 0.01 0.20 -0.17 0.10 -0.30 -0.05 0.12 0.02 15 1 0.21 -0.02 -0.01 -0.31 -0.16 -0.04 -0.04 0.04 0.00 16 1 0.12 -0.01 -0.15 0.08 -0.13 -0.02 0.12 -0.00 -0.28 17 1 0.20 0.03 0.01 0.12 -0.03 0.07 0.27 0.13 0.02 18 1 0.05 -0.44 -0.00 0.00 0.00 0.13 -0.02 -0.25 0.00 19 1 -0.29 -0.16 -0.00 0.00 -0.00 0.08 -0.30 -0.02 -0.00 20 1 0.12 -0.01 0.15 -0.08 0.13 -0.02 0.12 -0.00 0.28 21 1 0.20 0.03 -0.01 -0.12 0.03 0.07 0.27 0.13 -0.02 7 8 9 A" A' A' Frequencies -- 384.5696 387.2904 448.3929 Red. masses -- 2.4115 2.1611 2.9647 Frc consts -- 0.2101 0.1910 0.3512 IR Inten -- 0.2724 3.4206 0.9913 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.03 0.05 -0.01 0.06 0.02 -0.03 -0.12 2 6 -0.00 -0.00 -0.00 -0.07 -0.03 -0.00 0.10 -0.20 -0.00 3 6 0.01 0.07 0.03 0.05 -0.01 -0.06 0.02 -0.03 0.12 4 6 -0.14 0.06 0.09 -0.11 -0.00 -0.07 -0.07 0.01 0.05 5 6 -0.00 -0.00 0.15 0.00 -0.02 -0.00 -0.03 0.16 0.00 6 6 0.14 -0.06 0.09 -0.11 -0.00 0.07 -0.07 0.01 -0.05 7 1 0.35 -0.02 0.20 -0.34 -0.10 -0.03 -0.17 -0.17 -0.03 8 1 0.19 -0.17 -0.11 -0.17 0.12 0.30 -0.10 0.09 0.11 9 17 0.00 0.00 -0.07 0.12 0.04 0.00 0.01 -0.04 -0.00 10 6 -0.00 -0.00 -0.12 -0.07 -0.01 0.00 0.04 0.22 -0.00 11 1 -0.06 -0.24 -0.21 -0.12 -0.05 0.00 0.07 0.25 -0.00 12 1 0.06 0.24 -0.21 -0.12 -0.05 -0.00 0.07 0.25 0.00 13 1 -0.00 0.00 -0.29 -0.10 0.09 0.00 0.06 0.15 0.00 14 1 -0.19 0.17 -0.11 -0.17 0.12 -0.30 -0.10 0.09 -0.11 15 1 -0.35 0.02 0.20 -0.34 -0.10 0.03 -0.17 -0.17 0.03 16 1 0.05 -0.02 -0.04 0.10 -0.12 -0.25 0.01 -0.03 0.27 17 1 0.07 0.19 0.02 0.23 0.06 0.01 -0.14 0.03 0.00 18 1 -0.00 -0.00 0.04 -0.04 -0.17 -0.00 0.15 -0.45 0.00 19 1 -0.00 -0.00 -0.09 -0.19 -0.02 0.00 -0.19 -0.19 0.00 20 1 -0.05 0.02 -0.04 0.10 -0.12 0.25 0.01 -0.03 -0.27 21 1 -0.07 -0.19 0.02 0.23 0.06 -0.01 -0.14 0.03 -0.00 10 11 12 A" A' A' Frequencies -- 468.0969 533.8763 565.9864 Red. masses -- 3.2588 2.8478 1.9985 Frc consts -- 0.4207 0.4782 0.3772 IR Inten -- 0.2806 25.3913 6.1518 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.17 -0.13 0.01 -0.00 0.02 -0.02 -0.10 0.07 2 6 0.00 0.00 -0.09 -0.01 -0.00 -0.00 -0.04 0.02 -0.00 3 6 -0.00 -0.17 -0.13 0.01 -0.00 -0.02 -0.02 -0.10 -0.07 4 6 -0.05 -0.15 0.13 0.07 0.00 -0.14 0.00 -0.05 0.01 5 6 0.00 -0.00 0.12 0.27 0.01 0.00 0.04 0.10 -0.00 6 6 0.05 0.15 0.13 0.07 0.00 0.14 0.00 -0.05 -0.01 7 1 -0.02 0.02 0.15 -0.23 -0.07 -0.00 0.11 0.01 0.03 8 1 0.02 0.25 0.17 0.04 0.06 0.48 0.05 -0.18 -0.06 9 17 -0.00 -0.00 -0.02 -0.12 -0.01 -0.00 -0.02 -0.02 -0.00 10 6 0.00 -0.00 0.05 0.00 0.03 -0.00 0.01 0.20 0.00 11 1 0.00 0.01 0.06 -0.11 -0.08 0.00 -0.02 0.17 0.00 12 1 -0.00 -0.01 0.06 -0.11 -0.08 -0.00 -0.02 0.17 -0.00 13 1 0.00 0.00 0.07 -0.06 0.29 -0.00 -0.00 0.27 -0.00 14 1 -0.02 -0.25 0.17 0.04 0.06 -0.48 0.05 -0.18 0.06 15 1 0.02 -0.02 0.15 -0.23 -0.07 0.00 0.11 0.01 -0.03 16 1 0.06 -0.33 -0.30 -0.04 0.12 0.11 0.04 -0.21 -0.31 17 1 0.19 0.05 -0.11 -0.11 -0.16 -0.02 0.24 0.02 0.03 18 1 0.00 0.00 -0.17 0.02 -0.11 -0.00 -0.12 0.37 -0.00 19 1 0.00 0.00 0.16 -0.12 0.00 -0.00 0.33 0.01 -0.00 20 1 -0.06 0.33 -0.30 -0.04 0.12 -0.11 0.04 -0.21 0.31 21 1 -0.19 -0.05 -0.11 -0.11 -0.16 0.02 0.24 0.02 -0.03 13 14 15 A' A" A' Frequencies -- 775.3812 787.7904 855.8869 Red. masses -- 2.8270 1.5092 2.6972 Frc consts -- 1.0014 0.5519 1.1641 IR Inten -- 15.7282 0.2656 3.0413 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.12 -0.07 0.05 -0.04 0.06 0.01 -0.15 2 6 -0.06 0.02 -0.00 -0.00 -0.00 -0.05 -0.14 0.20 -0.00 3 6 -0.02 0.05 0.12 0.07 -0.05 -0.04 0.06 0.01 0.15 4 6 -0.04 -0.02 0.19 0.09 -0.03 0.01 0.04 -0.10 -0.04 5 6 0.21 0.01 -0.00 0.00 0.00 0.08 -0.08 -0.01 -0.00 6 6 -0.04 -0.02 -0.19 -0.09 0.03 0.01 0.04 -0.10 0.04 7 1 -0.18 -0.08 -0.25 0.25 0.16 0.15 0.04 -0.31 0.13 8 1 -0.04 -0.04 0.04 0.01 -0.19 -0.28 0.02 -0.06 0.05 9 17 -0.02 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.03 -0.09 -0.00 -0.00 -0.00 0.02 -0.02 0.06 -0.00 11 1 -0.12 -0.24 0.01 -0.01 -0.09 -0.02 0.04 0.12 -0.00 12 1 -0.12 -0.24 -0.01 0.01 0.09 -0.02 0.04 0.12 0.00 13 1 -0.05 0.22 0.00 -0.00 -0.00 -0.04 0.01 -0.06 0.00 14 1 -0.04 -0.04 -0.04 -0.01 0.19 -0.28 0.02 -0.06 -0.05 15 1 -0.18 -0.08 0.25 -0.25 -0.16 0.15 0.04 -0.31 -0.13 16 1 0.05 -0.07 -0.15 -0.03 0.19 0.26 0.07 -0.02 0.09 17 1 0.21 0.31 0.15 -0.26 -0.21 -0.17 0.18 -0.19 0.31 18 1 -0.09 0.17 -0.00 -0.00 0.00 0.07 -0.08 -0.05 0.00 19 1 0.08 0.02 -0.00 0.00 -0.00 0.05 -0.39 0.22 -0.00 20 1 0.05 -0.07 0.15 0.03 -0.19 0.26 0.07 -0.02 -0.09 21 1 0.21 0.31 -0.15 0.26 0.21 -0.17 0.18 -0.19 -0.31 16 17 18 A' A" A" Frequencies -- 875.0732 890.8539 944.5166 Red. masses -- 1.4516 2.2570 1.3846 Frc consts -- 0.6549 1.0553 0.7277 IR Inten -- 6.7384 0.7253 3.3494 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.04 0.05 0.09 -0.07 -0.07 0.01 -0.04 2 6 -0.08 -0.10 0.00 0.00 0.00 0.14 -0.00 0.00 0.02 3 6 0.01 -0.02 0.04 -0.05 -0.09 -0.07 0.07 -0.01 -0.04 4 6 0.07 0.04 0.01 0.01 0.13 -0.09 -0.10 0.02 0.01 5 6 -0.07 0.02 0.00 0.00 -0.00 0.12 0.00 -0.00 -0.02 6 6 0.07 0.04 -0.01 -0.01 -0.13 -0.09 0.10 -0.02 0.01 7 1 -0.15 -0.19 -0.03 -0.05 -0.34 -0.02 -0.15 -0.17 -0.07 8 1 -0.02 0.26 0.18 -0.05 -0.03 -0.00 0.06 0.01 0.30 9 17 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 6 -0.03 -0.02 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 11 1 0.08 0.07 -0.01 -0.01 -0.38 -0.12 0.00 0.10 0.03 12 1 0.08 0.07 0.01 0.01 0.38 -0.12 -0.00 -0.10 0.03 13 1 0.02 -0.23 -0.00 -0.00 0.00 -0.15 -0.00 0.00 0.04 14 1 -0.02 0.26 -0.18 0.05 0.03 -0.00 -0.06 -0.01 0.30 15 1 -0.15 -0.19 0.03 0.05 0.34 -0.02 0.15 0.17 -0.07 16 1 -0.06 0.20 -0.11 -0.05 -0.09 -0.10 0.05 -0.04 0.35 17 1 0.03 -0.06 0.06 0.04 -0.22 0.04 -0.25 -0.08 -0.20 18 1 -0.20 0.42 0.00 0.00 -0.00 0.06 -0.00 -0.00 0.40 19 1 0.47 -0.13 0.00 -0.00 0.00 0.40 -0.00 0.00 0.01 20 1 -0.06 0.20 0.11 0.05 0.09 -0.10 -0.05 0.04 0.35 21 1 0.03 -0.06 -0.06 -0.04 0.22 0.04 0.25 0.08 -0.20 19 20 21 A' A" A' Frequencies -- 978.8355 1005.7218 1038.5808 Red. masses -- 2.2038 1.5202 1.5747 Frc consts -- 1.2441 0.9060 1.0007 IR Inten -- 9.6652 0.1533 0.8965 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 -0.11 0.04 0.03 -0.05 0.04 -0.08 -0.03 2 6 0.03 -0.06 0.00 -0.00 0.00 0.08 -0.06 0.01 0.00 3 6 -0.05 -0.03 0.11 -0.04 -0.03 -0.05 0.04 -0.08 0.03 4 6 -0.02 0.10 -0.11 0.02 0.06 0.06 -0.03 0.09 -0.00 5 6 0.04 0.12 0.00 0.00 0.00 -0.07 -0.01 -0.03 -0.00 6 6 -0.02 0.10 0.11 -0.02 -0.06 0.06 -0.03 0.09 0.00 7 1 0.18 0.18 0.19 0.14 -0.08 0.16 0.02 0.23 -0.03 8 1 0.10 -0.21 0.02 0.05 -0.23 -0.02 -0.07 0.23 -0.20 9 17 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.05 -0.11 -0.00 -0.00 0.00 -0.11 0.09 -0.00 -0.00 11 1 0.06 -0.04 -0.02 -0.00 0.46 0.12 -0.16 -0.18 0.04 12 1 0.06 -0.04 0.02 0.00 -0.46 0.12 -0.16 -0.18 -0.04 13 1 0.01 -0.32 0.00 -0.00 -0.00 0.18 -0.03 0.43 -0.00 14 1 0.10 -0.21 -0.02 -0.05 0.23 -0.02 -0.07 0.23 0.20 15 1 0.18 0.18 -0.19 -0.14 0.08 0.16 0.02 0.23 0.03 16 1 0.07 -0.32 -0.09 -0.08 0.12 -0.14 0.02 -0.04 0.12 17 1 0.23 0.09 0.22 -0.01 -0.01 -0.04 0.03 -0.36 0.14 18 1 0.02 -0.03 0.00 0.00 -0.00 -0.06 -0.08 0.07 0.00 19 1 0.05 -0.06 -0.00 -0.00 0.00 0.42 0.02 0.01 0.00 20 1 0.07 -0.32 0.09 0.08 -0.12 -0.14 0.02 -0.04 -0.12 21 1 0.23 0.09 -0.22 0.01 0.01 -0.04 0.03 -0.36 -0.14 22 23 24 A' A" A" Frequencies -- 1059.7436 1093.8409 1129.0383 Red. masses -- 1.8362 1.8251 1.1400 Frc consts -- 1.2150 1.2866 0.8562 IR Inten -- 2.5068 0.0394 0.6876 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.10 -0.04 0.04 -0.10 -0.08 -0.02 0.02 0.01 2 6 0.01 -0.11 -0.00 -0.00 -0.00 0.15 -0.00 -0.00 -0.02 3 6 -0.00 0.10 0.04 -0.04 0.10 -0.08 0.02 -0.02 0.01 4 6 -0.03 -0.04 -0.09 0.01 -0.08 -0.01 -0.03 0.01 0.02 5 6 -0.06 -0.06 -0.00 0.00 0.00 0.00 0.00 0.00 -0.06 6 6 -0.03 -0.04 0.09 -0.01 0.08 -0.01 0.03 -0.01 0.02 7 1 0.17 -0.16 0.26 0.01 0.10 -0.01 -0.10 0.29 -0.19 8 1 -0.01 -0.06 -0.11 -0.05 0.22 -0.13 0.11 -0.26 0.21 9 17 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 10 6 0.10 0.02 -0.00 0.00 -0.00 0.03 -0.00 -0.00 0.06 11 1 -0.18 -0.17 0.05 0.01 -0.11 -0.02 0.01 -0.21 -0.06 12 1 -0.18 -0.17 -0.05 -0.01 0.11 -0.02 -0.01 0.21 -0.06 13 1 -0.03 0.51 -0.00 -0.00 -0.00 -0.04 -0.00 -0.00 -0.10 14 1 -0.01 -0.06 0.11 0.05 -0.22 -0.13 -0.11 0.26 0.21 15 1 0.17 -0.16 -0.26 -0.01 -0.10 -0.01 0.10 -0.29 -0.19 16 1 -0.01 0.15 -0.10 -0.06 0.15 -0.09 -0.06 0.22 -0.09 17 1 0.01 0.22 0.00 -0.12 0.33 -0.22 -0.05 0.08 -0.07 18 1 -0.05 0.15 -0.00 -0.00 0.00 0.45 -0.00 0.00 -0.29 19 1 0.24 -0.11 0.00 0.00 -0.00 0.36 -0.00 -0.00 0.38 20 1 -0.01 0.15 0.10 0.06 -0.15 -0.09 0.06 -0.22 -0.09 21 1 0.01 0.22 -0.00 0.12 -0.33 -0.22 0.05 -0.08 -0.07 25 26 27 A' A" A' Frequencies -- 1155.3878 1175.5054 1178.3581 Red. masses -- 2.9277 1.4631 2.2047 Frc consts -- 2.3027 1.1912 1.8037 IR Inten -- 4.6081 2.2725 23.4535 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 0.07 0.01 0.05 0.04 0.11 0.04 -0.01 2 6 -0.06 0.05 -0.00 -0.00 -0.00 -0.07 -0.10 -0.06 0.00 3 6 0.06 -0.03 -0.07 -0.01 -0.05 0.04 0.11 0.04 0.01 4 6 -0.03 -0.03 0.03 0.04 0.08 0.03 -0.12 -0.04 -0.02 5 6 -0.02 0.35 -0.00 0.00 -0.00 -0.09 0.16 -0.02 0.00 6 6 -0.03 -0.03 -0.03 -0.04 -0.08 0.03 -0.12 -0.04 0.02 7 1 0.13 -0.35 0.22 0.02 0.05 0.00 0.13 0.16 0.07 8 1 -0.02 -0.02 -0.01 -0.08 0.07 -0.19 -0.06 -0.11 -0.27 9 17 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 10 6 0.04 -0.15 0.00 -0.00 0.00 0.02 -0.09 0.03 -0.00 11 1 -0.13 -0.34 0.00 0.01 -0.08 -0.03 0.17 0.18 -0.06 12 1 -0.13 -0.34 -0.00 -0.01 0.08 -0.03 0.17 0.18 0.06 13 1 -0.02 0.02 -0.00 0.00 -0.00 -0.06 0.02 -0.36 0.00 14 1 -0.02 -0.02 0.01 0.08 -0.07 -0.19 -0.06 -0.11 0.27 15 1 0.13 -0.35 -0.22 -0.02 -0.05 0.00 0.13 0.16 -0.07 16 1 -0.00 0.12 0.11 0.10 -0.38 0.14 0.03 0.23 0.18 17 1 -0.16 -0.06 -0.19 -0.08 0.42 -0.19 -0.10 -0.13 -0.04 18 1 -0.05 0.04 -0.00 -0.00 0.00 0.15 -0.16 0.23 -0.00 19 1 -0.03 0.04 0.00 0.00 -0.00 0.22 0.22 -0.07 -0.00 20 1 -0.00 0.12 -0.11 -0.10 0.38 0.14 0.03 0.23 -0.18 21 1 -0.16 -0.06 0.19 0.08 -0.42 -0.19 -0.10 -0.13 0.04 28 29 30 A" A' A' Frequencies -- 1272.9218 1291.7793 1318.1518 Red. masses -- 1.9291 1.3022 1.2617 Frc consts -- 1.8417 1.2803 1.2916 IR Inten -- 3.2818 13.1773 4.6362 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.04 -0.06 -0.02 -0.00 -0.00 -0.06 -0.01 2 6 -0.00 0.00 -0.06 0.10 0.02 0.00 -0.04 0.04 0.00 3 6 0.04 0.01 0.04 -0.06 -0.02 0.00 -0.00 -0.06 0.01 4 6 -0.01 0.02 -0.07 -0.02 -0.02 -0.01 0.01 0.04 -0.01 5 6 -0.00 -0.00 0.23 0.07 0.02 0.00 0.06 -0.07 0.00 6 6 0.01 -0.02 -0.07 -0.02 -0.02 0.01 0.01 0.04 0.01 7 1 -0.14 0.13 -0.23 0.06 -0.13 0.10 0.11 -0.26 0.20 8 1 -0.07 0.21 -0.05 -0.12 0.32 -0.24 -0.07 0.29 -0.14 9 17 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 -0.09 -0.03 -0.00 -0.00 -0.02 0.01 -0.00 11 1 -0.05 0.28 0.08 0.06 0.02 -0.03 0.07 0.06 -0.02 12 1 0.05 -0.28 0.08 0.06 0.02 0.03 0.07 0.06 0.02 13 1 -0.00 -0.00 0.22 0.00 -0.08 0.00 -0.01 -0.01 0.00 14 1 0.07 -0.21 -0.05 -0.12 0.32 0.24 -0.07 0.29 0.14 15 1 0.14 -0.13 -0.23 0.06 -0.13 -0.10 0.11 -0.26 -0.20 16 1 0.04 0.02 0.04 -0.14 0.29 -0.29 0.05 -0.22 0.09 17 1 -0.04 0.15 -0.06 0.12 -0.15 0.16 -0.12 0.35 -0.22 18 1 -0.00 0.00 -0.30 0.14 -0.15 -0.00 -0.05 0.03 0.00 19 1 -0.00 -0.00 0.51 -0.09 0.03 0.00 -0.08 0.04 -0.00 20 1 -0.04 -0.02 0.04 -0.14 0.29 0.29 0.05 -0.22 -0.09 21 1 0.04 -0.15 -0.06 0.12 -0.15 -0.16 -0.12 0.35 0.22 31 32 33 A" A" A" Frequencies -- 1318.4355 1372.3001 1389.5084 Red. masses -- 1.2474 1.4034 1.4071 Frc consts -- 1.2776 1.5572 1.6007 IR Inten -- 1.0155 0.8649 0.6229 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 -0.03 0.01 0.03 0.04 0.03 -0.09 -0.01 2 6 0.00 -0.00 0.00 -0.00 -0.00 0.05 0.00 0.00 -0.09 3 6 -0.07 -0.01 -0.03 -0.01 -0.03 0.04 -0.03 0.09 -0.01 4 6 0.03 0.02 -0.00 0.04 -0.07 -0.08 0.03 -0.06 -0.02 5 6 -0.00 0.00 0.08 -0.00 0.00 0.05 0.00 -0.00 -0.01 6 6 -0.03 -0.02 -0.00 -0.04 0.07 -0.08 -0.03 0.06 -0.02 7 1 -0.08 0.37 -0.21 0.06 -0.27 0.13 0.06 -0.08 0.09 8 1 0.05 -0.27 0.10 0.09 -0.35 0.21 0.07 -0.22 0.14 9 17 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 0.00 -0.00 -0.03 0.00 -0.00 -0.01 0.00 0.00 0.01 11 1 -0.03 0.07 0.03 -0.03 0.01 0.01 -0.00 -0.04 -0.01 12 1 0.03 -0.07 0.03 0.03 -0.01 0.01 0.00 0.04 -0.01 13 1 0.00 0.00 0.10 0.00 -0.00 0.06 -0.00 0.00 -0.01 14 1 -0.05 0.27 0.10 -0.09 0.35 0.21 -0.07 0.22 0.14 15 1 0.08 -0.37 -0.21 -0.06 0.27 0.13 -0.06 0.08 0.09 16 1 -0.02 -0.17 -0.07 0.00 -0.05 -0.04 0.11 -0.32 0.19 17 1 0.02 -0.02 0.03 -0.10 0.37 -0.18 0.11 -0.16 0.17 18 1 0.00 -0.00 0.50 -0.00 0.00 -0.14 0.00 -0.00 0.06 19 1 0.00 -0.00 -0.29 0.00 0.00 -0.21 0.00 0.00 0.59 20 1 0.02 0.17 -0.07 -0.00 0.05 -0.04 -0.11 0.32 0.19 21 1 -0.02 0.02 0.03 0.10 -0.37 -0.18 -0.11 0.16 0.17 34 35 36 A" A' A' Frequencies -- 1401.8953 1404.3264 1413.2653 Red. masses -- 1.4426 1.5246 1.5221 Frc consts -- 1.6705 1.7715 1.7912 IR Inten -- 0.0111 1.7008 0.3788 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.07 0.04 -0.11 -0.05 0.01 -0.04 -0.05 2 6 0.00 0.00 -0.16 0.01 0.06 0.00 -0.01 0.01 -0.00 3 6 -0.00 -0.04 0.07 0.04 -0.11 0.05 0.01 -0.04 0.05 4 6 -0.01 -0.01 -0.03 -0.03 0.06 0.01 0.03 -0.09 -0.06 5 6 -0.00 -0.00 -0.00 -0.02 -0.05 0.00 -0.03 0.09 -0.00 6 6 0.01 0.01 -0.03 -0.03 0.06 -0.01 0.03 -0.09 0.06 7 1 0.07 -0.16 0.08 0.00 0.01 0.04 -0.09 0.43 -0.24 8 1 -0.01 0.06 0.07 0.09 -0.32 0.13 -0.07 0.24 -0.10 9 17 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 0.00 0.00 0.00 0.01 0.01 -0.00 0.00 -0.05 0.00 11 1 0.01 -0.00 -0.00 -0.04 -0.01 0.01 0.00 0.10 0.07 12 1 -0.01 0.00 -0.00 -0.04 -0.01 -0.01 0.00 0.10 -0.07 13 1 0.00 0.00 -0.01 0.01 0.00 0.00 -0.04 0.11 -0.00 14 1 0.01 -0.06 0.07 0.09 -0.32 -0.13 -0.07 0.24 0.10 15 1 -0.07 0.16 0.08 0.00 0.01 -0.04 -0.09 0.43 0.24 16 1 -0.10 0.30 -0.25 -0.14 0.46 -0.20 -0.02 0.08 -0.04 17 1 0.04 0.02 0.07 -0.05 0.21 -0.14 -0.06 0.31 -0.13 18 1 0.00 -0.00 0.69 0.04 -0.10 -0.00 -0.03 0.06 0.00 19 1 -0.00 0.00 0.24 -0.05 0.06 -0.00 -0.08 0.02 0.00 20 1 0.10 -0.30 -0.25 -0.14 0.46 0.20 -0.02 0.08 0.04 21 1 -0.04 -0.02 0.07 -0.05 0.21 0.14 -0.06 0.31 0.13 37 38 39 A' A" A' Frequencies -- 1441.0326 1497.5379 1507.8523 Red. masses -- 1.2322 1.0851 1.0915 Frc consts -- 1.5076 1.4338 1.4621 IR Inten -- 5.1925 0.5267 2.9401 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 -0.00 0.00 2 6 0.00 -0.00 0.00 0.00 -0.00 0.02 0.03 -0.02 -0.00 3 6 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 -0.00 -0.00 4 6 -0.01 0.02 0.01 0.02 0.04 -0.04 -0.02 -0.02 0.04 5 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.00 6 6 -0.01 0.02 -0.01 -0.02 -0.04 -0.04 -0.02 -0.02 -0.04 7 1 -0.00 -0.09 0.04 0.40 0.21 0.12 0.38 0.16 0.13 8 1 0.02 -0.08 0.01 -0.12 0.21 0.40 -0.10 0.16 0.40 9 17 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 -0.14 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 11 1 0.20 0.48 0.17 0.11 0.07 -0.01 -0.09 0.07 0.09 12 1 0.20 0.48 -0.17 -0.11 -0.07 -0.01 -0.09 0.07 -0.09 13 1 -0.18 0.56 -0.00 -0.00 0.00 -0.20 0.02 -0.05 -0.00 14 1 0.02 -0.08 -0.01 0.12 -0.21 0.40 -0.10 0.16 -0.40 15 1 -0.00 -0.09 -0.04 -0.40 -0.21 0.12 0.38 0.16 -0.13 16 1 -0.00 0.01 0.00 0.03 -0.06 -0.06 -0.01 0.03 0.01 17 1 0.01 -0.07 0.02 -0.08 -0.03 -0.04 0.02 -0.01 0.02 18 1 0.01 -0.02 -0.00 -0.00 0.00 -0.06 -0.06 0.30 0.00 19 1 0.02 -0.00 -0.00 -0.00 0.00 -0.02 -0.30 0.00 0.00 20 1 -0.00 0.01 -0.00 -0.03 0.06 -0.06 -0.01 0.03 -0.01 21 1 0.01 -0.07 -0.02 0.08 0.03 -0.04 0.02 -0.01 -0.02 40 41 42 A" A" A' Frequencies -- 1516.4816 1518.0417 1519.0046 Red. masses -- 1.0872 1.0555 1.0790 Frc consts -- 1.4732 1.4332 1.4669 IR Inten -- 6.4662 2.5852 6.0266 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.04 -0.01 -0.01 0.01 -0.02 -0.01 0.02 2 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.05 0.03 0.00 3 6 -0.02 -0.03 -0.04 0.01 0.01 0.01 -0.02 -0.01 -0.02 4 6 0.00 0.01 -0.01 0.00 0.01 0.00 -0.00 -0.01 0.01 5 6 0.00 -0.00 -0.00 0.00 0.00 -0.04 0.00 -0.00 0.00 6 6 -0.00 -0.01 -0.01 -0.00 -0.01 0.00 -0.00 -0.01 -0.01 7 1 0.11 0.05 0.03 0.10 0.03 0.05 0.12 0.05 0.04 8 1 -0.03 0.05 0.11 -0.03 0.07 0.07 -0.04 0.09 0.11 9 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.00 -0.01 0.00 -0.00 -0.05 0.01 -0.00 0.00 11 1 -0.10 -0.06 0.01 -0.38 -0.26 0.05 -0.12 0.07 0.10 12 1 0.10 0.06 0.01 0.38 0.26 0.05 -0.12 0.07 -0.10 13 1 0.00 -0.00 0.18 0.00 -0.00 0.66 0.03 -0.08 -0.00 14 1 0.03 -0.05 0.11 0.03 -0.07 0.07 -0.04 0.09 -0.11 15 1 -0.11 -0.05 0.03 -0.10 -0.03 0.05 0.12 0.05 -0.04 16 1 -0.12 0.21 0.41 0.04 -0.06 -0.12 -0.07 0.09 0.26 17 1 0.39 0.21 0.12 -0.12 -0.08 -0.03 0.24 0.13 0.08 18 1 0.00 -0.00 0.01 -0.00 0.00 -0.02 0.09 -0.50 -0.00 19 1 0.00 -0.00 -0.03 -0.00 -0.00 0.01 0.52 -0.01 0.00 20 1 0.12 -0.21 0.41 -0.04 0.06 -0.12 -0.07 0.09 -0.26 21 1 -0.39 -0.21 0.12 0.12 0.08 -0.03 0.24 0.13 -0.08 43 44 45 A' A' A" Frequencies -- 1524.8494 1533.7948 3014.4152 Red. masses -- 1.0494 1.0979 1.0688 Frc consts -- 1.4377 1.5217 5.7222 IR Inten -- 5.3579 2.7640 4.2402 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.01 -0.02 -0.02 0.04 0.01 0.00 0.00 2 6 -0.00 -0.00 -0.00 0.03 -0.04 0.00 0.00 -0.00 0.00 3 6 -0.00 -0.01 -0.01 -0.02 -0.02 -0.04 -0.01 -0.00 0.00 4 6 -0.00 -0.01 0.01 0.01 0.01 -0.02 0.04 0.02 -0.02 5 6 -0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 6 6 -0.00 -0.01 -0.01 0.01 0.01 0.02 -0.04 -0.02 -0.02 7 1 0.08 0.07 0.01 -0.14 -0.08 -0.03 -0.10 0.06 0.15 8 1 -0.02 0.02 0.11 0.04 -0.07 -0.15 0.64 0.22 0.03 9 17 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.05 0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 11 1 0.43 -0.23 -0.36 -0.07 0.03 0.06 0.00 0.00 -0.00 12 1 0.43 -0.23 0.36 -0.07 0.03 -0.06 -0.00 -0.00 -0.00 13 1 -0.11 0.33 0.00 0.02 -0.05 0.00 -0.00 -0.00 -0.00 14 1 -0.02 0.02 -0.11 0.04 -0.07 0.15 -0.64 -0.22 0.03 15 1 0.08 0.07 -0.01 -0.14 -0.08 0.03 0.10 -0.06 0.15 16 1 -0.04 0.07 0.12 -0.09 0.15 0.35 0.05 0.02 0.00 17 1 0.12 0.07 0.03 0.33 0.15 0.10 0.02 -0.01 -0.04 18 1 0.00 -0.02 0.00 -0.07 0.36 0.00 -0.00 -0.00 -0.00 19 1 0.02 -0.00 0.00 -0.36 -0.01 -0.00 0.00 0.00 -0.00 20 1 -0.04 0.07 -0.12 -0.09 0.15 -0.35 -0.05 -0.02 0.00 21 1 0.12 0.07 -0.03 0.33 0.15 -0.10 -0.02 0.01 -0.04 46 47 48 A' A' A' Frequencies -- 3017.3471 3021.6430 3049.5688 Red. masses -- 1.0681 1.0686 1.0639 Frc consts -- 5.7292 5.7483 5.8293 IR Inten -- 16.3642 44.7062 10.0711 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 0.01 -0.00 0.01 -0.01 -0.02 0.04 2 6 -0.07 0.01 0.00 -0.03 0.00 0.00 0.01 0.03 0.00 3 6 0.01 -0.00 -0.00 0.01 -0.00 -0.01 -0.01 -0.02 -0.04 4 6 0.02 0.01 -0.01 -0.04 -0.02 0.01 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 0.02 0.01 0.01 -0.04 -0.02 -0.01 0.00 -0.00 -0.01 7 1 0.05 -0.03 -0.07 -0.09 0.06 0.14 -0.04 0.03 0.07 8 1 -0.28 -0.09 -0.01 0.56 0.19 0.03 -0.02 -0.01 -0.00 9 17 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 10 6 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.01 -0.00 11 1 -0.01 0.01 -0.02 0.03 -0.02 0.05 -0.03 0.02 -0.05 12 1 -0.01 0.01 0.02 0.03 -0.02 -0.05 -0.03 0.02 0.05 13 1 0.06 0.01 -0.00 -0.14 -0.03 -0.00 0.10 0.02 -0.00 14 1 -0.28 -0.09 0.01 0.56 0.19 -0.03 -0.02 -0.01 0.00 15 1 0.05 -0.03 0.07 -0.09 0.06 -0.14 -0.04 0.03 -0.07 16 1 -0.04 -0.02 -0.00 -0.08 -0.03 -0.01 0.41 0.14 0.02 17 1 -0.03 0.02 0.04 -0.05 0.03 0.08 -0.24 0.16 0.40 18 1 0.81 0.21 -0.00 0.38 0.10 -0.00 -0.11 -0.02 0.00 19 1 -0.03 -0.29 -0.00 -0.01 -0.14 -0.00 -0.02 -0.30 -0.00 20 1 -0.04 -0.02 0.00 -0.08 -0.03 0.01 0.41 0.14 -0.02 21 1 -0.03 0.02 -0.04 -0.05 0.03 -0.08 -0.24 0.16 -0.40 49 50 51 A' A" A' Frequencies -- 3050.3320 3050.5336 3074.6803 Red. masses -- 1.0400 1.0605 1.0925 Frc consts -- 5.7014 5.8143 6.0852 IR Inten -- 25.5450 40.0618 56.5987 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.01 0.03 -0.04 0.01 -0.01 0.02 2 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.08 -0.00 3 6 0.00 0.00 0.00 -0.01 -0.03 -0.04 0.01 -0.01 -0.02 4 6 -0.01 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 0.00 5 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 6 6 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.00 7 1 -0.01 0.01 0.02 0.04 -0.03 -0.07 -0.02 0.02 0.04 8 1 0.11 0.04 0.01 0.02 0.01 0.00 -0.04 -0.01 -0.00 9 17 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 10 6 -0.03 -0.04 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 11 1 -0.20 0.17 -0.36 0.00 -0.00 0.00 0.00 -0.00 0.01 12 1 -0.20 0.17 0.36 -0.00 0.00 0.00 0.00 -0.00 -0.01 13 1 0.72 0.18 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 14 1 0.11 0.04 -0.01 -0.02 -0.01 0.00 -0.04 -0.01 0.00 15 1 -0.01 0.01 -0.02 -0.04 0.03 -0.07 -0.02 0.02 -0.04 16 1 -0.08 -0.03 -0.00 0.43 0.14 0.02 -0.01 -0.01 -0.00 17 1 0.02 -0.01 -0.03 -0.27 0.17 0.43 -0.14 0.10 0.24 18 1 0.02 0.00 0.00 -0.00 -0.00 0.00 0.22 0.04 0.00 19 1 0.00 0.05 -0.00 -0.00 -0.00 -0.01 0.05 0.87 0.00 20 1 -0.08 -0.03 0.00 -0.43 -0.14 0.02 -0.01 -0.01 0.00 21 1 0.02 -0.01 0.03 0.27 -0.17 0.43 -0.14 0.10 -0.24 52 53 54 A" A' A" Frequencies -- 3086.6459 3089.5109 3092.0121 Red. masses -- 1.0985 1.0955 1.0989 Frc consts -- 6.1665 6.1606 6.1902 IR Inten -- 48.6293 8.0546 5.4034 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.00 0.03 -0.03 0.00 -0.02 0.04 0.00 0.01 2 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 3 6 -0.05 0.00 0.03 -0.03 0.00 0.02 -0.04 -0.00 0.01 4 6 0.02 -0.01 0.03 0.03 -0.01 0.04 -0.04 0.01 -0.03 5 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 6 -0.02 0.01 0.03 0.03 -0.01 -0.04 0.04 -0.01 -0.03 7 1 0.20 -0.15 -0.34 -0.27 0.20 0.46 -0.25 0.19 0.43 8 1 0.04 0.02 0.01 -0.09 -0.03 -0.01 -0.17 -0.06 -0.01 9 17 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 11 1 0.01 -0.01 0.01 0.01 -0.01 0.03 -0.01 0.01 -0.01 12 1 -0.01 0.01 0.01 0.01 -0.01 -0.03 0.01 -0.01 -0.01 13 1 -0.00 -0.00 -0.00 0.06 0.01 -0.00 0.00 0.00 0.00 14 1 -0.04 -0.02 0.01 -0.09 -0.03 0.01 0.17 0.06 -0.01 15 1 -0.20 0.15 -0.34 -0.27 0.20 -0.46 0.25 -0.19 0.43 16 1 0.37 0.13 0.03 0.24 0.08 0.02 0.34 0.12 0.02 17 1 0.19 -0.14 -0.33 0.14 -0.10 -0.24 0.10 -0.07 -0.17 18 1 0.00 -0.00 0.00 0.13 0.03 -0.00 0.00 0.00 0.00 19 1 0.00 0.00 -0.00 0.00 0.10 -0.00 -0.00 -0.00 -0.00 20 1 -0.37 -0.13 0.03 0.24 0.08 -0.02 -0.34 -0.12 0.02 21 1 -0.19 0.14 -0.33 0.14 -0.10 0.24 -0.10 0.07 -0.17 55 56 57 A' A' A" Frequencies -- 3096.2573 3119.8725 3141.4995 Red. masses -- 1.1015 1.0974 1.1039 Frc consts -- 6.2217 6.2937 6.4189 IR Inten -- 58.5245 27.1583 17.6403 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 6 -0.02 -0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 -0.05 -0.01 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 -0.03 0.01 -0.02 -0.01 0.00 -0.01 -0.00 0.00 -0.00 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 6 -0.03 0.01 0.02 -0.01 0.00 0.01 0.00 -0.00 -0.00 7 1 0.17 -0.13 -0.29 0.04 -0.03 -0.06 -0.01 0.01 0.02 8 1 0.16 0.06 0.01 0.04 0.01 0.00 -0.00 -0.00 -0.00 9 17 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 10 6 0.01 -0.00 0.00 -0.09 0.02 -0.00 0.00 -0.00 -0.09 11 1 -0.03 0.03 -0.06 0.22 -0.21 0.45 0.31 -0.28 0.57 12 1 -0.03 0.03 0.06 0.22 -0.21 -0.45 -0.31 0.28 0.57 13 1 -0.05 -0.01 -0.00 0.60 0.16 -0.00 -0.00 -0.00 -0.02 14 1 0.16 0.06 -0.01 0.04 0.01 -0.00 0.00 0.00 -0.00 15 1 0.17 -0.13 0.29 0.04 -0.03 0.06 0.01 -0.01 0.02 16 1 0.45 0.16 0.03 0.03 0.01 0.00 -0.00 -0.00 -0.00 17 1 0.12 -0.09 -0.22 0.00 -0.00 -0.01 -0.00 0.00 0.00 18 1 0.20 0.04 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 19 1 0.01 0.19 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 20 1 0.45 0.16 -0.03 0.03 0.01 -0.00 0.00 0.00 -0.00 21 1 0.12 -0.09 0.22 0.00 -0.00 0.01 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 17 and mass 34.96885 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Molecular mass: 132.07058 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 775.744638 1352.356824 1381.052233 X -0.601666 0.798748 0.000000 Y 0.798748 0.601666 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11165 0.06405 0.06272 Rotational constants (GHZ): 2.32646 1.33452 1.30679 Zero-point vibrational energy 498590.1 (Joules/Mol) 119.16590 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 197.15 277.23 383.00 385.96 408.76 (Kelvin) 476.61 553.31 557.22 645.14 673.49 768.13 814.33 1115.60 1133.45 1231.43 1259.04 1281.74 1358.95 1408.33 1447.01 1494.29 1524.73 1573.79 1624.43 1662.35 1691.29 1695.39 1831.45 1858.58 1896.53 1896.93 1974.43 1999.19 2017.01 2020.51 2033.37 2073.32 2154.62 2169.46 2181.88 2184.12 2185.51 2193.92 2206.79 4337.07 4341.29 4347.47 4387.65 4388.75 4389.04 4423.78 4440.99 4445.12 4448.72 4454.82 4488.80 4519.92 Zero-point correction= 0.189903 (Hartree/Particle) Thermal correction to Energy= 0.198018 Thermal correction to Enthalpy= 0.198962 Thermal correction to Gibbs Free Energy= 0.157654 Sum of electronic and zero-point Energies= -734.605867 Sum of electronic and thermal Energies= -734.597752 Sum of electronic and thermal Enthalpies= -734.596808 Sum of electronic and thermal Free Energies= -734.638116 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 124.258 32.253 86.940 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.547 Rotational 0.889 2.981 28.762 Vibrational 122.481 26.292 17.631 Vibration 1 0.614 1.916 2.845 Vibration 2 0.635 1.850 2.202 Vibration 3 0.672 1.735 1.621 Vibration 4 0.673 1.731 1.607 Vibration 5 0.683 1.703 1.509 Vibration 6 0.714 1.613 1.254 Vibration 7 0.754 1.503 1.021 Vibration 8 0.756 1.497 1.011 Vibration 9 0.807 1.364 0.801 Vibration 10 0.825 1.321 0.743 Vibration 11 0.889 1.175 0.579 Vibration 12 0.922 1.105 0.512 Q Log10(Q) Ln(Q) Total Bot 0.305024D-72 -72.515666 -166.973492 Total V=0 0.681631D+15 14.833549 34.155509 Vib (Bot) 0.118663D-85 -85.925685 -197.851201 Vib (Bot) 1 0.148512D+01 0.171761 0.395495 Vib (Bot) 2 0.103766D+01 0.016053 0.036964 Vib (Bot) 3 0.727395D+00 -0.138230 -0.318286 Vib (Bot) 4 0.721074D+00 -0.142020 -0.327014 Vib (Bot) 5 0.675254D+00 -0.170533 -0.392667 Vib (Bot) 6 0.563605D+00 -0.249025 -0.573402 Vib (Bot) 7 0.468642D+00 -0.329159 -0.757916 Vib (Bot) 8 0.464453D+00 -0.333058 -0.766895 Vib (Bot) 9 0.382947D+00 -0.416862 -0.959860 Vib (Bot) 10 0.360917D+00 -0.442593 -1.019107 Vib (Bot) 11 0.298479D+00 -0.525087 -1.209057 Vib (Bot) 12 0.273001D+00 -0.563836 -1.298280 Vib (V=0) 0.265174D+02 1.423530 3.277800 Vib (V=0) 1 0.206703D+01 0.315347 0.726112 Vib (V=0) 2 0.165184D+01 0.217967 0.501888 Vib (V=0) 3 0.138267D+01 0.140718 0.324015 Vib (V=0) 4 0.137747D+01 0.139081 0.320246 Vib (V=0) 5 0.134022D+01 0.127176 0.292833 Vib (V=0) 6 0.125343D+01 0.098099 0.225880 Vib (V=0) 7 0.118529D+01 0.073825 0.169989 Vib (V=0) 8 0.118243D+01 0.072777 0.167575 Vib (V=0) 9 0.112980D+01 0.053002 0.122041 Vib (V=0) 10 0.111665D+01 0.047918 0.110336 Vib (V=0) 11 0.108231D+01 0.034353 0.079101 Vib (V=0) 12 0.106967D+01 0.029252 0.067355 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.596572D+08 7.775663 17.904126 Rotational 0.430879D+06 5.634356 12.973583 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023324 0.000017791 0.000009264 2 6 -0.000001006 -0.000003142 0.000000686 3 6 -0.000000099 0.000017791 -0.000025096 4 6 -0.000007439 -0.000013849 0.000057756 5 6 0.000049049 -0.000027143 -0.000033437 6 6 -0.000056480 -0.000013849 -0.000014183 7 1 0.000013025 -0.000006278 0.000016080 8 1 0.000017768 0.000006572 0.000007200 9 17 -0.000028553 0.000017190 0.000019464 10 6 -0.000002780 0.000030016 0.000001895 11 1 -0.000008876 -0.000009441 -0.000006356 12 1 0.000002672 -0.000009441 0.000010585 13 1 -0.000000838 0.000003971 0.000000571 14 1 -0.000000209 0.000006572 -0.000019170 15 1 -0.000010207 -0.000006278 -0.000018001 16 1 0.000005831 -0.000001798 -0.000002885 17 1 -0.000002304 -0.000003998 0.000001001 18 1 0.000000069 -0.000000627 -0.000000047 19 1 0.000004009 0.000001735 -0.000002733 20 1 0.000004816 -0.000001798 -0.000004373 21 1 -0.000001774 -0.000003998 0.000001778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057756 RMS 0.000016943 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034721 RMS 0.000007264 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 --- 0.00329 0.00456 0.00485 0.00623 0.01551 Eigenvalues --- 0.01754 0.03417 0.03761 0.03839 0.03972 Eigenvalues --- 0.04051 0.04067 0.04338 0.04669 0.04799 Eigenvalues --- 0.04923 0.05525 0.05745 0.06614 0.06706 Eigenvalues --- 0.07141 0.07338 0.07543 0.07941 0.08134 Eigenvalues --- 0.08224 0.08335 0.10295 0.11268 0.12840 Eigenvalues --- 0.12994 0.14330 0.15786 0.16709 0.18740 Eigenvalues --- 0.19445 0.22421 0.24890 0.24898 0.25158 Eigenvalues --- 0.27705 0.27870 0.28922 0.30986 0.32407 Eigenvalues --- 0.32439 0.32647 0.33063 0.33270 0.33571 Eigenvalues --- 0.33643 0.33793 0.33892 0.33999 0.34226 Eigenvalues --- 0.34281 0.34913 Angle between quadratic step and forces= 46.62 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014924 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 6.09D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90248 -0.00001 0.00000 -0.00004 -0.00004 2.90245 R2 2.90130 -0.00002 0.00000 -0.00010 -0.00010 2.90120 R3 2.07284 0.00000 0.00000 0.00002 0.00002 2.07285 R4 2.07324 0.00000 0.00000 0.00001 0.00001 2.07325 R5 2.90248 -0.00001 0.00000 -0.00004 -0.00004 2.90245 R6 2.08000 -0.00000 0.00000 -0.00000 -0.00000 2.08000 R7 2.07314 -0.00000 0.00000 -0.00001 -0.00001 2.07313 R8 2.90130 -0.00002 0.00000 -0.00010 -0.00010 2.90120 R9 2.07284 0.00000 0.00000 0.00002 0.00002 2.07285 R10 2.07324 0.00000 0.00000 0.00001 0.00001 2.07325 R11 2.90438 0.00000 0.00000 0.00010 0.00010 2.90448 R12 2.08093 -0.00000 0.00000 -0.00001 -0.00001 2.08092 R13 2.07078 -0.00002 0.00000 -0.00004 -0.00004 2.07074 R14 2.90438 0.00000 0.00000 0.00010 0.00010 2.90448 R15 3.53601 -0.00003 0.00000 -0.00033 -0.00033 3.53568 R16 2.88559 0.00001 0.00000 0.00003 0.00003 2.88562 R17 2.07078 -0.00002 0.00000 -0.00004 -0.00004 2.07074 R18 2.08093 -0.00000 0.00000 -0.00001 -0.00001 2.08092 R19 2.06769 -0.00001 0.00000 -0.00003 -0.00003 2.06767 R20 2.06769 -0.00001 0.00000 -0.00003 -0.00003 2.06767 R21 2.07399 0.00000 0.00000 -0.00000 -0.00000 2.07399 A1 1.94610 0.00001 0.00000 0.00006 0.00006 1.94616 A2 1.91295 0.00000 0.00000 0.00000 0.00000 1.91295 A3 1.92677 -0.00001 0.00000 -0.00002 -0.00002 1.92674 A4 1.90665 -0.00001 0.00000 -0.00008 -0.00008 1.90657 A5 1.90612 0.00000 0.00000 0.00007 0.00007 1.90619 A6 1.86331 0.00000 0.00000 -0.00004 -0.00004 1.86328 A7 1.94148 -0.00000 0.00000 -0.00001 -0.00001 1.94146 A8 1.90800 0.00000 0.00000 0.00002 0.00002 1.90802 A9 1.92279 0.00000 0.00000 -0.00002 -0.00002 1.92277 A10 1.90800 0.00000 0.00000 0.00002 0.00002 1.90802 A11 1.92279 0.00000 0.00000 -0.00002 -0.00002 1.92277 A12 1.85886 0.00000 0.00000 0.00002 0.00002 1.85888 A13 1.94610 0.00001 0.00000 0.00006 0.00006 1.94616 A14 1.91295 0.00000 0.00000 0.00000 0.00000 1.91295 A15 1.92677 -0.00001 0.00000 -0.00002 -0.00002 1.92674 A16 1.90665 -0.00001 0.00000 -0.00008 -0.00008 1.90657 A17 1.90612 0.00000 0.00000 0.00007 0.00007 1.90619 A18 1.86331 0.00000 0.00000 -0.00004 -0.00004 1.86328 A19 1.98886 -0.00001 0.00000 -0.00008 -0.00008 1.98878 A20 1.90324 0.00002 0.00000 0.00020 0.00020 1.90344 A21 1.93691 0.00000 0.00000 0.00002 0.00002 1.93692 A22 1.85548 -0.00001 0.00000 -0.00013 -0.00013 1.85535 A23 1.91106 -0.00000 0.00000 -0.00012 -0.00012 1.91094 A24 1.86229 0.00000 0.00000 0.00013 0.00013 1.86242 A25 1.93958 0.00000 0.00000 -0.00011 -0.00011 1.93947 A26 1.88267 -0.00001 0.00000 0.00002 0.00002 1.88269 A27 1.95132 -0.00000 0.00000 -0.00003 -0.00003 1.95129 A28 1.88267 -0.00001 0.00000 0.00002 0.00002 1.88269 A29 1.95132 -0.00000 0.00000 -0.00003 -0.00003 1.95129 A30 1.85146 0.00001 0.00000 0.00015 0.00015 1.85161 A31 1.98886 -0.00001 0.00000 -0.00008 -0.00008 1.98878 A32 1.93691 0.00000 0.00000 0.00002 0.00002 1.93692 A33 1.90324 0.00002 0.00000 0.00020 0.00020 1.90344 A34 1.91106 -0.00000 0.00000 -0.00012 -0.00012 1.91094 A35 1.85548 -0.00001 0.00000 -0.00013 -0.00013 1.85535 A36 1.86229 0.00000 0.00000 0.00013 0.00013 1.86242 A37 1.93907 -0.00001 0.00000 -0.00008 -0.00008 1.93899 A38 1.93907 -0.00001 0.00000 -0.00008 -0.00008 1.93899 A39 1.91020 0.00001 0.00000 0.00007 0.00007 1.91028 A40 1.89284 0.00000 0.00000 -0.00005 -0.00005 1.89279 A41 1.89068 0.00000 0.00000 0.00007 0.00007 1.89076 A42 1.89068 0.00000 0.00000 0.00007 0.00007 1.89076 D1 -0.95722 0.00000 0.00000 0.00009 0.00009 -0.95713 D2 1.15156 0.00000 0.00000 0.00012 0.00012 1.15167 D3 -3.09465 0.00000 0.00000 0.00014 0.00014 -3.09451 D4 1.15615 -0.00000 0.00000 0.00003 0.00003 1.15618 D5 -3.01826 -0.00000 0.00000 0.00005 0.00005 -3.01820 D6 -0.98127 0.00000 0.00000 0.00007 0.00007 -0.98120 D7 -3.07936 -0.00000 0.00000 -0.00003 -0.00003 -3.07939 D8 -0.97059 -0.00000 0.00000 -0.00000 -0.00000 -0.97059 D9 1.06640 -0.00000 0.00000 0.00002 0.00002 1.06642 D10 0.92517 0.00000 0.00000 0.00011 0.00011 0.92528 D11 3.09209 -0.00001 0.00000 -0.00010 -0.00010 3.09198 D12 -1.14458 0.00001 0.00000 0.00019 0.00019 -1.14440 D13 -1.19187 0.00000 0.00000 0.00012 0.00012 -1.19175 D14 0.97504 -0.00001 0.00000 -0.00009 -0.00009 0.97495 D15 3.02156 0.00001 0.00000 0.00020 0.00020 3.02176 D16 3.05924 0.00000 0.00000 0.00017 0.00017 3.05941 D17 -1.05703 -0.00001 0.00000 -0.00004 -0.00004 -1.05707 D18 0.98949 0.00001 0.00000 0.00025 0.00025 0.98974 D19 0.95722 -0.00000 0.00000 -0.00009 -0.00009 0.95713 D20 -1.15615 0.00000 0.00000 -0.00003 -0.00003 -1.15618 D21 3.07936 0.00000 0.00000 0.00003 0.00003 3.07939 D22 -1.15156 -0.00000 0.00000 -0.00012 -0.00012 -1.15167 D23 3.01826 0.00000 0.00000 -0.00005 -0.00005 3.01820 D24 0.97059 0.00000 0.00000 0.00000 0.00000 0.97059 D25 3.09465 -0.00000 0.00000 -0.00014 -0.00014 3.09451 D26 0.98127 -0.00000 0.00000 -0.00007 -0.00007 0.98120 D27 -1.06640 0.00000 0.00000 -0.00002 -0.00002 -1.06642 D28 -0.92517 -0.00000 0.00000 -0.00011 -0.00011 -0.92528 D29 1.14458 -0.00001 0.00000 -0.00019 -0.00019 1.14440 D30 -3.09209 0.00001 0.00000 0.00010 0.00010 -3.09198 D31 1.19187 -0.00000 0.00000 -0.00012 -0.00012 1.19175 D32 -3.02156 -0.00001 0.00000 -0.00020 -0.00020 -3.02176 D33 -0.97504 0.00001 0.00000 0.00009 0.00009 -0.97495 D34 -3.05924 -0.00000 0.00000 -0.00017 -0.00017 -3.05941 D35 -0.98949 -0.00001 0.00000 -0.00025 -0.00025 -0.98974 D36 1.05703 0.00001 0.00000 0.00004 0.00004 1.05707 D37 0.86588 0.00000 0.00000 0.00025 0.00025 0.86613 D38 -1.19446 0.00001 0.00000 0.00027 0.00027 -1.19418 D39 3.05964 0.00000 0.00000 0.00010 0.00010 3.05974 D40 -1.23093 -0.00001 0.00000 0.00013 0.00013 -1.23080 D41 2.99191 0.00000 0.00000 0.00016 0.00016 2.99207 D42 0.96283 -0.00001 0.00000 -0.00002 -0.00002 0.96281 D43 3.04663 -0.00000 0.00000 0.00011 0.00011 3.04675 D44 0.98630 0.00001 0.00000 0.00014 0.00014 0.98643 D45 -1.04279 -0.00000 0.00000 -0.00004 -0.00004 -1.04283 D46 -0.86588 -0.00000 0.00000 -0.00025 -0.00025 -0.86613 D47 -3.04663 0.00000 0.00000 -0.00011 -0.00011 -3.04675 D48 1.23093 0.00001 0.00000 -0.00013 -0.00013 1.23080 D49 1.19446 -0.00001 0.00000 -0.00027 -0.00027 1.19418 D50 -0.98630 -0.00001 0.00000 -0.00014 -0.00014 -0.98643 D51 -2.99191 -0.00000 0.00000 -0.00016 -0.00016 -2.99207 D52 -3.05964 -0.00000 0.00000 -0.00010 -0.00010 -3.05974 D53 1.04279 0.00000 0.00000 0.00004 0.00004 1.04283 D54 -0.96283 0.00001 0.00000 0.00002 0.00002 -0.96281 D55 0.99348 0.00000 0.00000 0.00019 0.00019 0.99367 D56 3.10242 -0.00000 0.00000 0.00001 0.00001 3.10243 D57 -1.09364 0.00000 0.00000 0.00010 0.00010 -1.09355 D58 -3.10242 0.00000 0.00000 -0.00001 -0.00001 -3.10243 D59 -0.99348 -0.00000 0.00000 -0.00019 -0.00019 -0.99367 D60 1.09364 -0.00000 0.00000 -0.00010 -0.00010 1.09355 D61 -1.05447 0.00000 0.00000 0.00009 0.00009 -1.05438 D62 1.05447 -0.00000 0.00000 -0.00009 -0.00009 1.05438 D63 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000563 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-3.460547D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5359 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5353 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0969 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0971 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5359 -DE/DX = 0.0 ! ! R6 R(2,18) 1.1007 -DE/DX = 0.0 ! ! R7 R(2,19) 1.0971 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5353 -DE/DX = 0.0 ! ! R9 R(3,16) 1.0969 -DE/DX = 0.0 ! ! R10 R(3,17) 1.0971 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5369 -DE/DX = 0.0 ! ! R12 R(4,14) 1.1012 -DE/DX = 0.0 ! ! R13 R(4,15) 1.0958 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5369 -DE/DX = 0.0 ! ! R15 R(5,9) 1.8712 -DE/DX = 0.0 ! ! R16 R(5,10) 1.527 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0958 -DE/DX = 0.0 ! ! R18 R(6,8) 1.1012 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0942 -DE/DX = 0.0 ! ! R20 R(10,12) 1.0942 -DE/DX = 0.0 ! ! R21 R(10,13) 1.0975 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.5032 -DE/DX = 0.0 ! ! A2 A(2,1,20) 109.6038 -DE/DX = 0.0 ! ! A3 A(2,1,21) 110.3956 -DE/DX = 0.0 ! ! A4 A(6,1,20) 109.2431 -DE/DX = 0.0 ! ! A5 A(6,1,21) 109.2128 -DE/DX = 0.0 ! ! A6 A(20,1,21) 106.7599 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.2384 -DE/DX = 0.0 ! ! A8 A(1,2,18) 109.3205 -DE/DX = 0.0 ! ! A9 A(1,2,19) 110.1675 -DE/DX = 0.0 ! ! A10 A(3,2,18) 109.3205 -DE/DX = 0.0 ! ! A11 A(3,2,19) 110.1675 -DE/DX = 0.0 ! ! A12 A(18,2,19) 106.5049 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.5032 -DE/DX = 0.0 ! ! A14 A(2,3,16) 109.6038 -DE/DX = 0.0 ! ! A15 A(2,3,17) 110.3956 -DE/DX = 0.0 ! ! A16 A(4,3,16) 109.2431 -DE/DX = 0.0 ! ! A17 A(4,3,17) 109.2128 -DE/DX = 0.0 ! ! A18 A(16,3,17) 106.7599 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.9535 -DE/DX = 0.0 ! ! A20 A(3,4,14) 109.0478 -DE/DX = 0.0 ! ! A21 A(3,4,15) 110.9765 -DE/DX = 0.0 ! ! A22 A(5,4,14) 106.3112 -DE/DX = 0.0 ! ! A23 A(5,4,15) 109.4959 -DE/DX = 0.0 ! ! A24 A(14,4,15) 106.7013 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.1297 -DE/DX = 0.0 ! ! A26 A(4,5,9) 107.8689 -DE/DX = 0.0 ! ! A27 A(4,5,10) 111.8024 -DE/DX = 0.0 ! ! A28 A(6,5,9) 107.8689 -DE/DX = 0.0 ! ! A29 A(6,5,10) 111.8024 -DE/DX = 0.0 ! ! A30 A(9,5,10) 106.0808 -DE/DX = 0.0 ! ! A31 A(1,6,5) 113.9535 -DE/DX = 0.0 ! ! A32 A(1,6,7) 110.9765 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.0478 -DE/DX = 0.0 ! ! A34 A(5,6,7) 109.4959 -DE/DX = 0.0 ! ! A35 A(5,6,8) 106.3112 -DE/DX = 0.0 ! ! A36 A(7,6,8) 106.7013 -DE/DX = 0.0 ! ! A37 A(5,10,11) 111.1004 -DE/DX = 0.0 ! ! A38 A(5,10,12) 111.1004 -DE/DX = 0.0 ! ! A39 A(5,10,13) 109.4465 -DE/DX = 0.0 ! ! A40 A(11,10,12) 108.452 -DE/DX = 0.0 ! ! A41 A(11,10,13) 108.3282 -DE/DX = 0.0 ! ! A42 A(12,10,13) 108.3282 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -54.8447 -DE/DX = 0.0 ! ! D2 D(6,1,2,18) 65.9793 -DE/DX = 0.0 ! ! D3 D(6,1,2,19) -177.3101 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) 66.2428 -DE/DX = 0.0 ! ! D5 D(20,1,2,18) -172.9333 -DE/DX = 0.0 ! ! D6 D(20,1,2,19) -56.2227 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -176.4346 -DE/DX = 0.0 ! ! D8 D(21,1,2,18) -55.6106 -DE/DX = 0.0 ! ! D9 D(21,1,2,19) 61.1 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 53.0082 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 177.1634 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -65.5798 -DE/DX = 0.0 ! ! D13 D(20,1,6,5) -68.2894 -DE/DX = 0.0 ! ! D14 D(20,1,6,7) 55.8659 -DE/DX = 0.0 ! ! D15 D(20,1,6,8) 173.1226 -DE/DX = 0.0 ! ! D16 D(21,1,6,5) 175.2815 -DE/DX = 0.0 ! ! D17 D(21,1,6,7) -60.5632 -DE/DX = 0.0 ! ! D18 D(21,1,6,8) 56.6935 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 54.8447 -DE/DX = 0.0 ! ! D20 D(1,2,3,16) -66.2428 -DE/DX = 0.0 ! ! D21 D(1,2,3,17) 176.4346 -DE/DX = 0.0 ! ! D22 D(18,2,3,4) -65.9793 -DE/DX = 0.0 ! ! D23 D(18,2,3,16) 172.9333 -DE/DX = 0.0 ! ! D24 D(18,2,3,17) 55.6106 -DE/DX = 0.0 ! ! D25 D(19,2,3,4) 177.3101 -DE/DX = 0.0 ! ! D26 D(19,2,3,16) 56.2227 -DE/DX = 0.0 ! ! D27 D(19,2,3,17) -61.1 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -53.0082 -DE/DX = 0.0 ! ! D29 D(2,3,4,14) 65.5798 -DE/DX = 0.0 ! ! D30 D(2,3,4,15) -177.1634 -DE/DX = 0.0 ! ! D31 D(16,3,4,5) 68.2894 -DE/DX = 0.0 ! ! D32 D(16,3,4,14) -173.1226 -DE/DX = 0.0 ! ! D33 D(16,3,4,15) -55.8659 -DE/DX = 0.0 ! ! D34 D(17,3,4,5) -175.2815 -DE/DX = 0.0 ! ! D35 D(17,3,4,14) -56.6935 -DE/DX = 0.0 ! ! D36 D(17,3,4,15) 60.5632 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 49.6114 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -68.4373 -DE/DX = 0.0 ! ! D39 D(3,4,5,10) 175.3046 -DE/DX = 0.0 ! ! D40 D(14,4,5,6) -70.5272 -DE/DX = 0.0 ! ! D41 D(14,4,5,9) 171.4241 -DE/DX = 0.0 ! ! D42 D(14,4,5,10) 55.166 -DE/DX = 0.0 ! ! D43 D(15,4,5,6) 174.5593 -DE/DX = 0.0 ! ! D44 D(15,4,5,9) 56.5106 -DE/DX = 0.0 ! ! D45 D(15,4,5,10) -59.7475 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -49.6114 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) -174.5593 -DE/DX = 0.0 ! ! D48 D(4,5,6,8) 70.5272 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 68.4373 -DE/DX = 0.0 ! ! D50 D(9,5,6,7) -56.5106 -DE/DX = 0.0 ! ! D51 D(9,5,6,8) -171.4241 -DE/DX = 0.0 ! ! D52 D(10,5,6,1) -175.3046 -DE/DX = 0.0 ! ! D53 D(10,5,6,7) 59.7475 -DE/DX = 0.0 ! ! D54 D(10,5,6,8) -55.166 -DE/DX = 0.0 ! ! D55 D(4,5,10,11) 56.9222 -DE/DX = 0.0 ! ! D56 D(4,5,10,12) 177.7553 -DE/DX = 0.0 ! ! D57 D(4,5,10,13) -62.6612 -DE/DX = 0.0 ! ! D58 D(6,5,10,11) -177.7553 -DE/DX = 0.0 ! ! D59 D(6,5,10,12) -56.9222 -DE/DX = 0.0 ! ! D60 D(6,5,10,13) 62.6612 -DE/DX = 0.0 ! ! D61 D(9,5,10,11) -60.4165 -DE/DX = 0.0 ! ! D62 D(9,5,10,12) 60.4165 -DE/DX = 0.0 ! ! D63 D(9,5,10,13) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.918214D+00 0.233387D+01 0.778494D+01 x -0.523627D+00 -0.133093D+01 -0.443950D+01 y 0.664465D+00 0.168890D+01 0.563357D+01 z 0.356956D+00 0.907290D+00 0.302640D+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 0.810045D+02 0.120036D+02 0.133558D+02 aniso 0.938940D+01 0.139137D+01 0.154810D+01 xx 0.828720D+02 0.122804D+02 0.136637D+02 yx -0.594062D+00 -0.880309D-01 -0.979476D-01 yy 0.811948D+02 0.120318D+02 0.133872D+02 zx -0.499906D+01 -0.740785D+00 -0.824234D+00 zy 0.404971D+00 0.600105D-01 0.667706D-01 zz 0.789466D+02 0.116987D+02 0.130165D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00050145 -0.00662049 -0.01038650 6 1.65870254 -2.09414899 1.13722466 6 4.32455905 -2.06934532 -0.01038650 6 5.56881831 0.53896394 0.24665503 6 3.95609030 2.72182880 -0.78756851 6 1.24475151 2.60169316 0.24665503 1 0.09366424 4.06475638 -0.66030554 1 1.36581772 3.10062155 2.26325650 17 3.79253485 2.37897009 -4.30311460 6 5.17994362 5.28737325 -0.29077630 1 7.08036882 5.37488444 -1.10075917 1 4.05212355 6.81946204 -1.10075917 1 5.32783168 5.59738867 1.75457151 1 5.88040828 0.94700591 2.26325650 1 7.43023717 0.56495767 -0.66030554 1 4.22317285 -2.58323519 -2.01595422 1 5.52107318 -3.48982201 0.91099394 1 1.79224020 -1.81421610 3.19397010 1 0.77463710 -3.94740145 0.85122658 1 -0.33510026 -0.40878147 -2.01595422 1 -1.85640355 0.02948923 0.91099394 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.918214D+00 0.233387D+01 0.778494D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.918214D+00 0.233387D+01 0.778494D+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 0.810045D+02 0.120036D+02 0.133558D+02 aniso 0.938940D+01 0.139137D+01 0.154810D+01 xx 0.769477D+02 0.114025D+02 0.126870D+02 yx 0.295370D+01 0.437693D+00 0.486999D+00 yy 0.817305D+02 0.121112D+02 0.134755D+02 zx -0.110811D+01 -0.164205D+00 -0.182703D+00 zy -0.232292D+01 -0.344221D+00 -0.382998D+00 zz 0.843351D+02 0.124972D+02 0.139050D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-31G(d)\C7H13Cl1\BESSELMAN\24-Jul-20 20\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C7H13Cl 1-bromo-1-methylcyclohexane\\0,1\C,0.0022965207,-0.00608 08879,0.0005498797\C,-0.0002783379,0.0060084045,1.5364289049\C,1.43030 25551,-0.0060808849,2.0953290018\C,2.2671323213,1.1477984676,1.5248673 688\C,2.2689097149,1.2177064778,-0.0104712919\C,0.8391232473,1.1477984 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THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900) Job cpu time: 0 days 0 hours 15 minutes 41.3 seconds. Elapsed time: 0 days 0 hours 1 minutes 18.9 seconds. File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 24 08:54:00 2020.