Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379073/Gau-29583.inp" -scrdir="/scratch/webmo-13362/379073/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 29584. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 20-May-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-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=2,16=1,25=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; 1/14=-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=2,16=1,25=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; 1/14=-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; ------------------------------------ C7H16 (R)-3-methylhexane conformer 2 ------------------------------------ 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 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 H 6 B7 5 A6 4 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 4 A8 3 D7 0 H 5 B10 4 A9 3 D8 0 C 4 B11 3 A10 2 D9 0 H 12 B12 4 A11 3 D10 0 H 12 B13 4 A12 3 D11 0 H 12 B14 4 A13 3 D12 0 H 4 B15 3 A14 2 D13 0 H 3 B16 2 A15 1 D14 0 H 3 B17 2 A16 1 D15 0 H 2 B18 1 A17 3 D16 0 H 2 B19 1 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.53277 B2 1.53533 B3 1.54293 B4 1.54331 B5 1.53318 B6 1.09611 B7 1.0955 B8 1.0974 B9 1.09906 B10 1.10032 B11 1.53707 B12 1.09506 B13 1.09856 B14 1.09503 B15 1.10254 B16 1.10015 B17 1.10135 B18 1.09749 B19 1.0997 B20 1.0961 B21 1.09713 B22 1.09707 A1 112.74299 A2 115.53724 A3 110.05921 A4 115.14101 A5 110.83887 A6 112.22038 A7 111.09726 A8 108.37762 A9 108.93721 A10 111.93227 A11 111.73934 A12 110.66873 A13 111.75522 A14 107.48286 A15 108.30075 A16 109.21726 A17 109.02745 A18 109.37773 A19 111.44645 A20 111.18449 A21 111.18781 D1 -175.08593 D2 54.98852 D3 -171.07945 D4 175.69761 D5 -64.36222 D6 56.1747 D7 -49.27453 D8 65.55519 D9 180. D10 178.30771 D11 -61.72967 D12 58.24048 D13 -61.66416 D14 -53.26555 D15 61.60319 D16 122.69313 D17 -121.64702 D18 -179.99464 D19 -59.88056 D20 59.81963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5328 estimate D2E/DX2 ! ! R2 R(1,21) 1.0961 estimate D2E/DX2 ! ! R3 R(1,22) 1.0971 estimate D2E/DX2 ! ! R4 R(1,23) 1.0971 estimate D2E/DX2 ! ! R5 R(2,3) 1.5353 estimate D2E/DX2 ! ! R6 R(2,19) 1.0975 estimate D2E/DX2 ! ! R7 R(2,20) 1.0997 estimate D2E/DX2 ! ! R8 R(3,4) 1.5429 estimate D2E/DX2 ! ! R9 R(3,17) 1.1001 estimate D2E/DX2 ! ! R10 R(3,18) 1.1013 estimate D2E/DX2 ! ! R11 R(4,5) 1.5433 estimate D2E/DX2 ! ! R12 R(4,12) 1.5371 estimate D2E/DX2 ! ! R13 R(4,16) 1.1025 estimate D2E/DX2 ! ! R14 R(5,6) 1.5332 estimate D2E/DX2 ! ! R15 R(5,10) 1.0991 estimate D2E/DX2 ! ! R16 R(5,11) 1.1003 estimate D2E/DX2 ! ! R17 R(6,7) 1.0961 estimate D2E/DX2 ! ! R18 R(6,8) 1.0955 estimate D2E/DX2 ! ! R19 R(6,9) 1.0974 estimate D2E/DX2 ! ! R20 R(12,13) 1.0951 estimate D2E/DX2 ! ! R21 R(12,14) 1.0986 estimate D2E/DX2 ! ! R22 R(12,15) 1.095 estimate D2E/DX2 ! ! A1 A(2,1,21) 111.4465 estimate D2E/DX2 ! ! A2 A(2,1,22) 111.1845 estimate D2E/DX2 ! ! A3 A(2,1,23) 111.1878 estimate D2E/DX2 ! ! A4 A(21,1,22) 107.6557 estimate D2E/DX2 ! ! A5 A(21,1,23) 107.7104 estimate D2E/DX2 ! ! A6 A(22,1,23) 107.466 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.743 estimate D2E/DX2 ! ! A8 A(1,2,19) 109.0275 estimate D2E/DX2 ! ! A9 A(1,2,20) 109.3777 estimate D2E/DX2 ! ! A10 A(3,2,19) 110.1749 estimate D2E/DX2 ! ! A11 A(3,2,20) 109.16 estimate D2E/DX2 ! ! A12 A(19,2,20) 106.1412 estimate D2E/DX2 ! ! A13 A(2,3,4) 115.5372 estimate D2E/DX2 ! ! A14 A(2,3,17) 108.3008 estimate D2E/DX2 ! ! A15 A(2,3,18) 109.2173 estimate D2E/DX2 ! ! A16 A(4,3,17) 108.4404 estimate D2E/DX2 ! ! A17 A(4,3,18) 109.0274 estimate D2E/DX2 ! ! A18 A(17,3,18) 105.8826 estimate D2E/DX2 ! ! A19 A(3,4,5) 110.0592 estimate D2E/DX2 ! ! A20 A(3,4,12) 111.9323 estimate D2E/DX2 ! ! A21 A(3,4,16) 107.4829 estimate D2E/DX2 ! ! A22 A(5,4,12) 111.828 estimate D2E/DX2 ! ! A23 A(5,4,16) 107.3894 estimate D2E/DX2 ! ! A24 A(12,4,16) 107.923 estimate D2E/DX2 ! ! A25 A(4,5,6) 115.141 estimate D2E/DX2 ! ! A26 A(4,5,10) 108.3776 estimate D2E/DX2 ! ! A27 A(4,5,11) 108.9372 estimate D2E/DX2 ! ! A28 A(6,5,10) 108.5918 estimate D2E/DX2 ! ! A29 A(6,5,11) 109.454 estimate D2E/DX2 ! ! A30 A(10,5,11) 105.9393 estimate D2E/DX2 ! ! A31 A(5,6,7) 110.8389 estimate D2E/DX2 ! ! A32 A(5,6,8) 112.2204 estimate D2E/DX2 ! ! A33 A(5,6,9) 111.0973 estimate D2E/DX2 ! ! A34 A(7,6,8) 107.2941 estimate D2E/DX2 ! ! A35 A(7,6,9) 107.5548 estimate D2E/DX2 ! ! A36 A(8,6,9) 107.6204 estimate D2E/DX2 ! ! A37 A(4,12,13) 111.7393 estimate D2E/DX2 ! ! A38 A(4,12,14) 110.6687 estimate D2E/DX2 ! ! A39 A(4,12,15) 111.7552 estimate D2E/DX2 ! ! A40 A(13,12,14) 107.6573 estimate D2E/DX2 ! ! A41 A(13,12,15) 107.1549 estimate D2E/DX2 ! ! A42 A(14,12,15) 107.6549 estimate D2E/DX2 ! ! D1 D(21,1,2,3) -179.9946 estimate D2E/DX2 ! ! D2 D(21,1,2,19) -57.3015 estimate D2E/DX2 ! ! D3 D(21,1,2,20) 58.3583 estimate D2E/DX2 ! ! D4 D(22,1,2,3) -59.8806 estimate D2E/DX2 ! ! D5 D(22,1,2,19) 62.8126 estimate D2E/DX2 ! ! D6 D(22,1,2,20) 178.4724 estimate D2E/DX2 ! ! D7 D(23,1,2,3) 59.8196 estimate D2E/DX2 ! ! D8 D(23,1,2,19) -177.4872 estimate D2E/DX2 ! ! D9 D(23,1,2,20) -61.8274 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -175.0859 estimate D2E/DX2 ! ! D11 D(1,2,3,17) -53.2655 estimate D2E/DX2 ! ! D12 D(1,2,3,18) 61.6032 estimate D2E/DX2 ! ! D13 D(19,2,3,4) 62.8655 estimate D2E/DX2 ! ! D14 D(19,2,3,17) -175.3141 estimate D2E/DX2 ! ! D15 D(19,2,3,18) -60.4454 estimate D2E/DX2 ! ! D16 D(20,2,3,4) -53.3157 estimate D2E/DX2 ! ! D17 D(20,2,3,17) 68.5047 estimate D2E/DX2 ! ! D18 D(20,2,3,18) -176.6266 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 54.9885 estimate D2E/DX2 ! ! D20 D(2,3,4,12) 180.0 estimate D2E/DX2 ! ! D21 D(2,3,4,16) -61.6642 estimate D2E/DX2 ! ! D22 D(17,3,4,5) -66.757 estimate D2E/DX2 ! ! D23 D(17,3,4,12) 58.2545 estimate D2E/DX2 ! ! D24 D(17,3,4,16) 176.5903 estimate D2E/DX2 ! ! D25 D(18,3,4,5) 178.3994 estimate D2E/DX2 ! ! D26 D(18,3,4,12) -56.5892 estimate D2E/DX2 ! ! D27 D(18,3,4,16) 61.7467 estimate D2E/DX2 ! ! D28 D(3,4,5,6) -171.0794 estimate D2E/DX2 ! ! D29 D(3,4,5,10) -49.2745 estimate D2E/DX2 ! ! D30 D(3,4,5,11) 65.5552 estimate D2E/DX2 ! ! D31 D(12,4,5,6) 63.8493 estimate D2E/DX2 ! ! D32 D(12,4,5,10) -174.3457 estimate D2E/DX2 ! ! D33 D(12,4,5,11) -59.516 estimate D2E/DX2 ! ! D34 D(16,4,5,6) -54.3683 estimate D2E/DX2 ! ! D35 D(16,4,5,10) 67.4366 estimate D2E/DX2 ! ! D36 D(16,4,5,11) -177.7337 estimate D2E/DX2 ! ! D37 D(3,4,12,13) 178.3077 estimate D2E/DX2 ! ! D38 D(3,4,12,14) -61.7297 estimate D2E/DX2 ! ! D39 D(3,4,12,15) 58.2405 estimate D2E/DX2 ! ! D40 D(5,4,12,13) -57.6651 estimate D2E/DX2 ! ! D41 D(5,4,12,14) 62.2975 estimate D2E/DX2 ! ! D42 D(5,4,12,15) -177.7324 estimate D2E/DX2 ! ! D43 D(16,4,12,13) 60.2338 estimate D2E/DX2 ! ! D44 D(16,4,12,14) -179.8035 estimate D2E/DX2 ! ! D45 D(16,4,12,15) -59.8334 estimate D2E/DX2 ! ! D46 D(4,5,6,7) 175.6976 estimate D2E/DX2 ! ! D47 D(4,5,6,8) -64.3622 estimate D2E/DX2 ! ! D48 D(4,5,6,9) 56.1747 estimate D2E/DX2 ! ! D49 D(10,5,6,7) 54.0084 estimate D2E/DX2 ! ! D50 D(10,5,6,8) 173.9486 estimate D2E/DX2 ! ! D51 D(10,5,6,9) -65.5145 estimate D2E/DX2 ! ! D52 D(11,5,6,7) -61.2117 estimate D2E/DX2 ! ! D53 D(11,5,6,8) 58.7285 estimate D2E/DX2 ! ! D54 D(11,5,6,9) 179.2654 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 128 maximum allowed number of steps= 138. 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 1.532772 3 6 0 1.415954 0.000000 2.126327 4 6 0 1.493150 -0.119258 3.662707 5 6 0 0.728709 -1.373870 4.135328 6 6 0 0.547046 -1.492692 5.653065 7 1 0 -0.067596 -2.364553 5.905141 8 1 0 1.502465 -1.605295 6.177109 9 1 0 0.046593 -0.605624 6.061642 10 1 0 -0.263496 -1.373632 3.662616 11 1 0 1.243614 -2.269510 3.756651 12 6 0 2.945135 -0.110979 4.166957 13 1 0 2.995392 -0.165788 5.259486 14 1 0 3.500315 -0.969198 3.764374 15 1 0 3.474637 0.798544 3.864495 16 1 0 0.980832 0.758915 4.089254 17 1 0 1.976065 -0.837084 1.683726 18 1 0 1.941484 0.914841 1.810341 19 1 0 -0.560406 0.873153 1.890576 20 1 0 -0.544308 -0.883136 1.897646 21 1 0 -1.020201 0.000095 -0.400767 22 1 0 0.513340 0.884866 -0.396473 23 1 0 0.514243 -0.884254 -0.396511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532772 0.000000 3 C 2.554642 1.535329 0.000000 4 C 3.957163 2.603909 1.542933 0.000000 5 C 4.418085 3.031804 2.529014 1.543306 0.000000 6 C 5.872354 4.416357 3.926960 2.596721 1.533182 7 H 6.361318 4.971246 4.698028 3.536352 2.178943 8 H 6.556756 5.138505 4.358129 2.920721 2.195706 9 H 6.091999 4.569421 4.210538 2.843232 2.183156 10 H 3.920594 2.548044 2.658496 2.158531 1.099057 11 H 4.561763 3.412168 2.799702 2.166721 1.100316 12 C 5.103887 3.952855 2.552426 1.537074 2.551165 13 H 6.054920 4.784167 3.512662 2.192852 2.803756 14 H 5.230875 4.262815 2.822605 2.182073 2.825449 15 H 5.257860 4.260012 2.810173 2.193027 3.511816 16 H 4.273170 2.841405 2.149038 1.102543 2.148130 17 H 2.727724 2.151356 1.100150 2.159826 2.802569 18 H 2.807780 2.164102 1.101346 2.168323 3.480602 19 H 2.156555 1.097486 2.173471 2.888325 3.427805 20 H 2.162697 1.099697 2.162141 2.801819 2.620805 21 H 1.096095 2.186180 3.510137 4.779435 5.051992 22 H 1.097131 2.183688 2.821741 4.294791 5.068086 23 H 1.097074 2.183686 2.821295 4.245083 4.563254 6 7 8 9 10 6 C 0.000000 7 H 1.096115 0.000000 8 H 1.095502 1.765086 0.000000 9 H 1.097396 1.769565 1.769813 0.000000 10 H 2.152450 2.459516 3.081388 2.537974 0.000000 11 H 2.164495 2.518792 2.523252 3.084536 1.755796 12 C 3.141414 4.144446 2.890500 3.498008 3.484819 13 H 2.812468 3.825353 2.267828 3.087447 3.824817 14 H 3.544432 4.388608 3.196453 4.163871 3.786844 15 H 4.125473 5.168832 3.875059 4.307044 4.328133 16 H 2.775502 3.762007 3.196987 2.573924 2.505619 17 H 4.269376 4.932551 4.583114 4.789842 3.036367 18 H 4.744176 5.617670 5.060878 4.896528 3.678311 19 H 4.580393 5.180959 5.364001 4.466881 2.876860 20 H 3.958003 4.299055 4.798395 4.214860 1.853258 21 H 6.429119 6.801727 7.225619 6.577817 4.355550 22 H 6.500064 7.113828 7.098679 6.644295 4.709617 23 H 6.080185 6.499280 6.686476 6.481055 4.161837 11 12 13 14 15 11 H 0.000000 12 C 2.778989 0.000000 13 H 3.122961 1.095058 0.000000 14 H 2.604528 1.098561 1.770812 0.000000 15 H 3.795003 1.095028 1.762275 1.770761 0.000000 16 H 3.057947 2.149707 2.506586 3.072412 2.504226 17 H 2.623995 2.762745 3.778323 2.582612 3.110747 18 H 3.796740 2.759214 3.764981 3.130144 2.565859 19 H 4.075912 4.294095 5.007261 4.836821 4.492605 20 H 2.928242 4.233464 4.934171 4.455452 4.780007 21 H 5.249771 6.049820 6.941972 6.222780 6.247683 22 H 5.266102 5.265949 6.265327 5.447221 5.189661 23 H 4.438432 5.228043 6.217926 5.122188 5.454532 16 17 18 19 20 16 H 0.000000 17 H 3.053567 0.000000 18 H 2.478026 1.756835 0.000000 19 H 2.687499 3.066168 2.503524 0.000000 20 H 3.134570 2.529855 3.069122 1.756377 0.000000 21 H 4.973955 3.744809 3.807537 2.494773 2.507842 22 H 4.511780 3.071140 2.628787 2.526591 3.083412 23 H 4.799979 2.542939 3.184958 3.078006 2.526596 21 22 23 21 H 0.000000 22 H 1.770476 0.000000 23 H 1.771047 1.769120 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.219704 -0.293829 0.163842 2 6 0 1.777704 -0.504079 -0.311365 3 6 0 0.859930 0.676487 0.036758 4 6 0 -0.631861 0.482994 -0.306408 5 6 0 -1.164473 -0.805457 0.355416 6 6 0 -2.572930 -1.226915 -0.079635 7 1 0 -2.850047 -2.186159 0.372608 8 1 0 -3.333734 -0.495944 0.215295 9 1 0 -2.630911 -1.345559 -1.169057 10 1 0 -0.467881 -1.624825 0.128873 11 1 0 -1.140216 -0.681739 1.448485 12 6 0 -1.472902 1.711501 0.075714 13 1 0 -2.525806 1.582739 -0.196252 14 1 0 -1.427965 1.890568 1.158651 15 1 0 -1.118310 2.618054 -0.425796 16 1 0 -0.705737 0.347465 -1.398093 17 1 0 0.946015 0.874574 1.115499 18 1 0 1.229450 1.583654 -0.466695 19 1 0 1.779577 -0.675207 -1.395425 20 1 0 1.374084 -1.420984 0.142188 21 1 0 3.855686 -1.148079 -0.095402 22 1 0 3.661300 0.600558 -0.293062 23 1 0 3.263467 -0.163333 1.252248 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1863626 1.2657420 1.0384159 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 260 primitive gaussians, 137 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.4378816102 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 137 RedAO= T EigKep= 3.22D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -276.394311076 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0104 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18131 -10.17539 -10.17289 -10.17247 -10.17010 Alpha occ. eigenvalues -- -10.16920 -10.16815 -0.81032 -0.76143 -0.71950 Alpha occ. eigenvalues -- -0.67181 -0.62117 -0.58700 -0.54709 -0.46094 Alpha occ. eigenvalues -- -0.45071 -0.44129 -0.41418 -0.40183 -0.39536 Alpha occ. eigenvalues -- -0.37649 -0.37357 -0.35060 -0.34668 -0.34135 Alpha occ. eigenvalues -- -0.32448 -0.31090 -0.30334 -0.29864 Alpha virt. eigenvalues -- 0.09111 0.10378 0.12017 0.12211 0.13516 Alpha virt. eigenvalues -- 0.15493 0.16165 0.16701 0.17242 0.17674 Alpha virt. eigenvalues -- 0.18402 0.19130 0.19435 0.20305 0.22441 Alpha virt. eigenvalues -- 0.23401 0.23917 0.25700 0.26266 0.27454 Alpha virt. eigenvalues -- 0.28553 0.29386 0.49831 0.50629 0.51683 Alpha virt. eigenvalues -- 0.52300 0.53662 0.55819 0.57856 0.61056 Alpha virt. eigenvalues -- 0.61497 0.63318 0.64961 0.67307 0.70265 Alpha virt. eigenvalues -- 0.72906 0.73907 0.77016 0.80696 0.82100 Alpha virt. eigenvalues -- 0.83952 0.87414 0.89122 0.89301 0.89885 Alpha virt. eigenvalues -- 0.90199 0.91455 0.91748 0.92610 0.93577 Alpha virt. eigenvalues -- 0.94939 0.95813 0.96609 0.97778 0.98221 Alpha virt. eigenvalues -- 0.99085 1.01872 1.02906 1.07653 1.13415 Alpha virt. eigenvalues -- 1.25540 1.33664 1.39778 1.42807 1.47163 Alpha virt. eigenvalues -- 1.53055 1.56965 1.60210 1.65967 1.73597 Alpha virt. eigenvalues -- 1.75158 1.79584 1.87037 1.88151 1.90184 Alpha virt. eigenvalues -- 1.92147 1.95703 1.96847 1.98229 1.99922 Alpha virt. eigenvalues -- 2.01151 2.03077 2.06942 2.11743 2.16818 Alpha virt. eigenvalues -- 2.21133 2.24079 2.29110 2.30716 2.33084 Alpha virt. eigenvalues -- 2.34056 2.36565 2.39761 2.44235 2.48061 Alpha virt. eigenvalues -- 2.53939 2.58658 2.67783 2.70967 2.78686 Alpha virt. eigenvalues -- 2.83855 4.11740 4.19558 4.26251 4.33513 Alpha virt. eigenvalues -- 4.42154 4.47074 4.61832 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.069260 0.367455 -0.042150 0.003507 0.000491 -0.000005 2 C 0.367455 4.971806 0.388237 -0.032454 -0.009840 0.000436 3 C -0.042150 0.388237 5.016402 0.383831 -0.045996 0.004373 4 C 0.003507 -0.032454 0.383831 4.860520 0.394139 -0.039336 5 C 0.000491 -0.009840 -0.045996 0.394139 5.010985 0.366882 6 C -0.000005 0.000436 0.004373 -0.039336 0.366882 5.074689 7 H 0.000000 0.000001 -0.000141 0.004007 -0.027944 0.371604 8 H 0.000000 -0.000007 -0.000016 -0.004911 -0.032452 0.376712 9 H 0.000000 -0.000029 0.000103 -0.004723 -0.035876 0.376785 10 H -0.000167 -0.000178 -0.007953 -0.038204 0.372988 -0.036250 11 H -0.000065 -0.000395 -0.003489 -0.039646 0.368980 -0.039699 12 C -0.000114 0.003794 -0.043030 0.374331 -0.050174 -0.003854 13 H 0.000001 -0.000127 0.004348 -0.027744 -0.005342 0.002237 14 H -0.000001 0.000010 -0.006118 -0.034173 -0.005709 -0.000280 15 H -0.000001 -0.000001 -0.003668 -0.028861 0.005105 0.000056 16 H -0.000027 -0.004447 -0.046250 0.372745 -0.050208 -0.005458 17 H -0.004188 -0.043829 0.366382 -0.038447 -0.008151 -0.000028 18 H -0.002522 -0.039274 0.365018 -0.033700 0.005294 -0.000150 19 H -0.039194 0.374939 -0.038873 -0.002082 -0.000737 -0.000054 20 H -0.035658 0.377561 -0.041714 -0.006530 -0.000503 -0.000188 21 H 0.371590 -0.027763 0.004054 -0.000122 0.000003 0.000000 22 H 0.376257 -0.034294 -0.004141 -0.000008 -0.000006 0.000000 23 H 0.377701 -0.034894 -0.004696 0.000069 -0.000021 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 -0.000167 -0.000065 -0.000114 2 C 0.000001 -0.000007 -0.000029 -0.000178 -0.000395 0.003794 3 C -0.000141 -0.000016 0.000103 -0.007953 -0.003489 -0.043030 4 C 0.004007 -0.004911 -0.004723 -0.038204 -0.039646 0.374331 5 C -0.027944 -0.032452 -0.035876 0.372988 0.368980 -0.050174 6 C 0.371604 0.376712 0.376785 -0.036250 -0.039699 -0.003854 7 H 0.580746 -0.031620 -0.031379 -0.003650 -0.002173 0.000108 8 H -0.031620 0.575463 -0.033052 0.004900 -0.004711 0.002034 9 H -0.031379 -0.033052 0.580936 -0.003998 0.005364 -0.000515 10 H -0.003650 0.004900 -0.003998 0.607507 -0.040287 0.005630 11 H -0.002173 -0.004711 0.005364 -0.040287 0.620932 -0.007996 12 C 0.000108 0.002034 -0.000515 0.005630 -0.007996 5.116790 13 H -0.000095 0.003163 0.000376 -0.000014 -0.000035 0.369783 14 H -0.000021 0.000260 0.000073 -0.000014 0.005693 0.370947 15 H 0.000001 -0.000122 -0.000027 -0.000180 -0.000027 0.369169 16 H -0.000012 -0.000183 0.005879 -0.003340 0.006754 -0.047743 17 H 0.000002 0.000000 0.000009 0.000029 0.005376 -0.005010 18 H 0.000002 -0.000002 0.000001 0.000000 -0.000058 -0.003561 19 H 0.000000 0.000001 0.000005 0.000814 0.000097 0.000017 20 H 0.000023 -0.000001 0.000030 0.007028 0.000712 0.000030 21 H 0.000000 0.000000 0.000000 0.000018 0.000000 0.000001 22 H 0.000000 0.000000 0.000000 0.000000 0.000001 -0.000004 23 H 0.000000 0.000000 0.000000 0.000032 0.000004 0.000000 13 14 15 16 17 18 1 C 0.000001 -0.000001 -0.000001 -0.000027 -0.004188 -0.002522 2 C -0.000127 0.000010 -0.000001 -0.004447 -0.043829 -0.039274 3 C 0.004348 -0.006118 -0.003668 -0.046250 0.366382 0.365018 4 C -0.027744 -0.034173 -0.028861 0.372745 -0.038447 -0.033700 5 C -0.005342 -0.005709 0.005105 -0.050208 -0.008151 0.005294 6 C 0.002237 -0.000280 0.000056 -0.005458 -0.000028 -0.000150 7 H -0.000095 -0.000021 0.000001 -0.000012 0.000002 0.000002 8 H 0.003163 0.000260 -0.000122 -0.000183 0.000000 -0.000002 9 H 0.000376 0.000073 -0.000027 0.005879 0.000009 0.000001 10 H -0.000014 -0.000014 -0.000180 -0.003340 0.000029 0.000000 11 H -0.000035 0.005693 -0.000027 0.006754 0.005376 -0.000058 12 C 0.369783 0.370947 0.369169 -0.047743 -0.005010 -0.003561 13 H 0.574846 -0.031932 -0.031163 -0.002996 -0.000030 -0.000070 14 H -0.031932 0.584539 -0.031589 0.005931 0.005477 -0.000286 15 H -0.031163 -0.031589 0.580982 -0.003408 -0.000298 0.004573 16 H -0.002996 0.005931 -0.003408 0.652212 0.006752 -0.004712 17 H -0.000030 0.005477 -0.000298 0.006752 0.626720 -0.039553 18 H -0.000070 -0.000286 0.004573 -0.004712 -0.039553 0.621283 19 H 0.000003 0.000007 -0.000007 0.004762 0.006148 -0.006012 20 H 0.000001 0.000004 0.000004 -0.000146 -0.004503 0.005852 21 H 0.000000 0.000000 0.000000 0.000003 0.000020 -0.000057 22 H 0.000000 0.000000 0.000000 0.000000 -0.000400 0.004539 23 H 0.000000 -0.000001 0.000000 0.000007 0.005545 -0.000355 19 20 21 22 23 1 C -0.039194 -0.035658 0.371590 0.376257 0.377701 2 C 0.374939 0.377561 -0.027763 -0.034294 -0.034894 3 C -0.038873 -0.041714 0.004054 -0.004141 -0.004696 4 C -0.002082 -0.006530 -0.000122 -0.000008 0.000069 5 C -0.000737 -0.000503 0.000003 -0.000006 -0.000021 6 C -0.000054 -0.000188 0.000000 0.000000 0.000000 7 H 0.000000 0.000023 0.000000 0.000000 0.000000 8 H 0.000001 -0.000001 0.000000 0.000000 0.000000 9 H 0.000005 0.000030 0.000000 0.000000 0.000000 10 H 0.000814 0.007028 0.000018 0.000000 0.000032 11 H 0.000097 0.000712 0.000000 0.000001 0.000004 12 C 0.000017 0.000030 0.000001 -0.000004 0.000000 13 H 0.000003 0.000001 0.000000 0.000000 0.000000 14 H 0.000007 0.000004 0.000000 0.000000 -0.000001 15 H -0.000007 0.000004 0.000000 0.000000 0.000000 16 H 0.004762 -0.000146 0.000003 0.000000 0.000007 17 H 0.006148 -0.004503 0.000020 -0.000400 0.005545 18 H -0.006012 0.005852 -0.000057 0.004539 -0.000355 19 H 0.613243 -0.041301 -0.002577 -0.004560 0.005303 20 H -0.041301 0.603502 -0.002657 0.005030 -0.004661 21 H -0.002577 -0.002657 0.579690 -0.031578 -0.031229 22 H -0.004560 0.005030 -0.031578 0.581374 -0.032914 23 H 0.005303 -0.004661 -0.031229 -0.032914 0.579076 Mulliken charges: 1 1 C -0.442171 2 C -0.256706 3 C -0.244513 4 C -0.062207 5 C -0.251909 6 C -0.448473 7 H 0.140542 8 H 0.144545 9 H 0.140039 10 H 0.135290 11 H 0.124667 12 C -0.450631 13 H 0.144789 14 H 0.137181 15 H 0.139463 16 H 0.113885 17 H 0.121977 18 H 0.123750 19 H 0.130058 20 H 0.138086 21 H 0.140602 22 H 0.140704 23 H 0.141033 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019831 2 C 0.011437 3 C 0.001213 4 C 0.051678 5 C 0.008048 6 C -0.023346 12 C -0.029199 Electronic spatial extent (au): = 1231.4829 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0228 Y= -0.0599 Z= -0.0514 Tot= 0.0821 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.0756 YY= -48.2494 ZZ= -47.7334 XY= -0.1248 XZ= -0.2466 YZ= -0.2181 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7228 YY= 0.1034 ZZ= 0.6194 XY= -0.1248 XZ= -0.2466 YZ= -0.2181 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.6290 YYY= -1.3466 ZZZ= 0.2292 XYY= 1.3450 XXY= 0.3458 XXZ= -0.7105 XZZ= 0.2307 YZZ= 0.2168 YYZ= -0.6713 XYZ= 0.0153 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.3466 YYYY= -379.9133 ZZZZ= -113.8464 XXXY= -6.3722 XXXZ= -5.5804 YYYX= 2.9052 YYYZ= -4.4499 ZZZX= 1.3331 ZZZY= 1.8116 XXYY= -265.1249 XXZZ= -221.1079 YYZZ= -83.1820 XXYZ= -1.4578 YYXZ= -2.1120 ZZXY= 0.6883 N-N= 3.234378816102D+02 E-N=-1.284583274872D+03 KE= 2.735503790918D+02 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000318485 0.000412033 0.000012303 2 6 -0.000276446 -0.001137654 -0.001674802 3 6 0.003665565 0.001080187 -0.000507517 4 6 -0.004784200 -0.001242372 0.001058050 5 6 -0.001077013 -0.000158604 0.002683055 6 6 0.000188509 -0.000155800 0.000082523 7 1 -0.000023900 -0.000014718 0.000064296 8 1 -0.000066124 0.000009052 0.000080275 9 1 0.000022447 0.000008675 -0.000018023 10 1 0.002247023 -0.001498851 0.004820732 11 1 0.000342617 -0.000152376 -0.000309466 12 6 -0.000617974 -0.000690916 -0.001854106 13 1 -0.000204310 0.000032864 -0.000087118 14 1 0.000040259 0.000234295 0.000170422 15 1 -0.000071042 0.000961702 -0.001371484 16 1 -0.000023763 -0.000038557 0.000332329 17 1 0.000855174 -0.000670039 -0.000399301 18 1 -0.000411648 -0.000818074 -0.000040061 19 1 -0.000020752 0.001005244 0.001769866 20 1 -0.000055536 0.002835512 -0.004750326 21 1 -0.000010662 -0.000002529 0.000061070 22 1 0.000014330 -0.000022327 -0.000153334 23 1 -0.000051038 0.000023253 0.000030617 ------------------------------------------------------------------- Cartesian Forces: Max 0.004820732 RMS 0.001364236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013356321 RMS 0.002680264 Search for a local minimum. Step number 1 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00276 0.00299 0.00327 Eigenvalues --- 0.00332 0.03173 0.03221 0.03350 0.03466 Eigenvalues --- 0.04643 0.04693 0.04712 0.04784 0.04866 Eigenvalues --- 0.05342 0.05353 0.05430 0.05440 0.05471 Eigenvalues --- 0.05498 0.08344 0.08723 0.08784 0.12217 Eigenvalues --- 0.12493 0.12537 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16727 0.17091 0.21892 0.21940 Eigenvalues --- 0.21947 0.28228 0.28261 0.28780 0.28937 Eigenvalues --- 0.29132 0.29169 0.33402 0.33534 0.33647 Eigenvalues --- 0.33666 0.33716 0.33787 0.33842 0.33962 Eigenvalues --- 0.33972 0.34001 0.34008 0.34115 0.34118 Eigenvalues --- 0.34184 0.34235 0.34238 RFO step: Lambda=-7.34604596D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.16274183 RMS(Int)= 0.00577668 Iteration 2 RMS(Cart)= 0.01168177 RMS(Int)= 0.00045632 Iteration 3 RMS(Cart)= 0.00005628 RMS(Int)= 0.00045542 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00045542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89652 0.00005 0.00000 0.00017 0.00017 2.89668 R2 2.07132 -0.00001 0.00000 -0.00003 -0.00003 2.07129 R3 2.07328 0.00004 0.00000 0.00011 0.00011 2.07339 R4 2.07317 -0.00005 0.00000 -0.00015 -0.00015 2.07302 R5 2.90135 0.00191 0.00000 0.00643 0.00643 2.90778 R6 2.07395 0.00139 0.00000 0.00399 0.00399 2.07794 R7 2.07813 -0.00382 0.00000 -0.01109 -0.01109 2.06703 R8 2.91572 0.00564 0.00000 0.01943 0.01943 2.93516 R9 2.07898 0.00110 0.00000 0.00321 0.00321 2.08219 R10 2.08124 -0.00086 0.00000 -0.00252 -0.00252 2.07872 R11 2.91643 0.00304 0.00000 0.01051 0.01051 2.92693 R12 2.90465 -0.00184 0.00000 -0.00622 -0.00622 2.89843 R13 2.08350 0.00011 0.00000 0.00032 0.00032 2.08383 R14 2.89729 0.00021 0.00000 0.00069 0.00069 2.89798 R15 2.07692 -0.00411 0.00000 -0.01189 -0.01189 2.06503 R16 2.07930 0.00039 0.00000 0.00114 0.00114 2.08044 R17 2.07136 0.00004 0.00000 0.00011 0.00011 2.07147 R18 2.07020 -0.00002 0.00000 -0.00005 -0.00005 2.07015 R19 2.07378 -0.00001 0.00000 -0.00003 -0.00003 2.07375 R20 2.06936 -0.00010 0.00000 -0.00028 -0.00028 2.06908 R21 2.07598 -0.00023 0.00000 -0.00066 -0.00066 2.07532 R22 2.06930 0.00115 0.00000 0.00328 0.00328 2.07259 A1 1.94511 -0.00013 0.00000 -0.00093 -0.00093 1.94418 A2 1.94054 0.00025 0.00000 0.00176 0.00176 1.94229 A3 1.94059 -0.00005 0.00000 -0.00039 -0.00039 1.94020 A4 1.87895 -0.00004 0.00000 -0.00004 -0.00004 1.87891 A5 1.87990 0.00003 0.00000 -0.00027 -0.00027 1.87963 A6 1.87564 -0.00007 0.00000 -0.00015 -0.00015 1.87549 A7 1.96774 -0.00136 0.00000 -0.00684 -0.00689 1.96085 A8 1.90289 0.00129 0.00000 0.00037 0.00024 1.90312 A9 1.90900 -0.00198 0.00000 -0.01433 -0.01432 1.89468 A10 1.92291 -0.00114 0.00000 -0.01323 -0.01327 1.90965 A11 1.90520 0.00343 0.00000 0.03256 0.03262 1.93782 A12 1.85251 -0.00018 0.00000 0.00186 0.00188 1.85440 A13 2.01651 0.01188 0.00000 0.05702 0.05613 2.07264 A14 1.89020 -0.00198 0.00000 0.01846 0.01660 1.90681 A15 1.90620 -0.00514 0.00000 -0.04433 -0.04343 1.86277 A16 1.89264 -0.00278 0.00000 0.01223 0.01018 1.90282 A17 1.90289 -0.00429 0.00000 -0.03784 -0.03695 1.86594 A18 1.84800 0.00160 0.00000 -0.00995 -0.00972 1.83828 A19 1.92090 0.01336 0.00000 0.08546 0.08480 2.00569 A20 1.95359 -0.00938 0.00000 -0.05700 -0.05668 1.89691 A21 1.87593 -0.00083 0.00000 0.00272 0.00052 1.87645 A22 1.95177 -0.00387 0.00000 -0.02193 -0.02047 1.93130 A23 1.87430 -0.00234 0.00000 0.00580 0.00448 1.87877 A24 1.88361 0.00319 0.00000 -0.01394 -0.01442 1.86919 A25 2.00959 -0.00135 0.00000 -0.00707 -0.00707 2.00252 A26 1.89155 0.00309 0.00000 0.02858 0.02858 1.92012 A27 1.90131 -0.00023 0.00000 -0.00397 -0.00406 1.89726 A28 1.89528 -0.00194 0.00000 -0.01592 -0.01588 1.87940 A29 1.91033 0.00058 0.00000 -0.00427 -0.00434 1.90599 A30 1.84899 -0.00003 0.00000 0.00385 0.00373 1.85272 A31 1.93450 0.00007 0.00000 0.00050 0.00050 1.93501 A32 1.95862 0.00014 0.00000 0.00087 0.00087 1.95948 A33 1.93901 -0.00007 0.00000 -0.00056 -0.00056 1.93846 A34 1.87263 -0.00008 0.00000 -0.00025 -0.00025 1.87238 A35 1.87719 -0.00001 0.00000 -0.00017 -0.00017 1.87701 A36 1.87833 -0.00005 0.00000 -0.00044 -0.00044 1.87789 A37 1.95022 0.00003 0.00000 0.00138 0.00137 1.95159 A38 1.93153 0.00051 0.00000 0.00289 0.00288 1.93442 A39 1.95050 -0.00152 0.00000 -0.01015 -0.01016 1.94034 A40 1.87897 -0.00003 0.00000 0.00190 0.00189 1.88086 A41 1.87021 0.00084 0.00000 0.00526 0.00526 1.87546 A42 1.87893 0.00024 0.00000 -0.00090 -0.00091 1.87803 D1 -3.14150 0.00114 0.00000 0.01636 0.01636 -3.12514 D2 -1.00010 -0.00032 0.00000 -0.00494 -0.00495 -1.00505 D3 1.01855 -0.00090 0.00000 -0.01042 -0.01040 1.00814 D4 -1.04511 0.00117 0.00000 0.01687 0.01687 -1.02824 D5 1.09629 -0.00028 0.00000 -0.00443 -0.00444 1.09185 D6 3.11493 -0.00087 0.00000 -0.00990 -0.00989 3.10504 D7 1.04405 0.00122 0.00000 0.01760 0.01759 1.06164 D8 -3.09774 -0.00024 0.00000 -0.00370 -0.00371 -3.10145 D9 -1.07909 -0.00083 0.00000 -0.00918 -0.00917 -1.08826 D10 -3.05583 -0.00183 0.00000 -0.11492 -0.11537 3.11199 D11 -0.92966 0.00117 0.00000 -0.04572 -0.04529 -0.97495 D12 1.07518 -0.00070 0.00000 -0.07088 -0.07075 1.00443 D13 1.09721 -0.00171 0.00000 -0.10105 -0.10158 0.99563 D14 -3.05981 0.00129 0.00000 -0.03185 -0.03151 -3.09131 D15 -1.05497 -0.00058 0.00000 -0.05701 -0.05697 -1.11194 D16 -0.93053 -0.00284 0.00000 -0.11468 -0.11515 -1.04568 D17 1.19563 0.00016 0.00000 -0.04547 -0.04507 1.15056 D18 -3.08272 -0.00171 0.00000 -0.07064 -0.07053 3.12994 D19 0.95973 0.00471 0.00000 0.17436 0.17539 1.13513 D20 3.14159 0.00282 0.00000 0.16822 0.16803 -2.97356 D21 -1.07624 0.00082 0.00000 0.12012 0.12034 -0.95590 D22 -1.16513 0.00126 0.00000 0.10168 0.10210 -1.06303 D23 1.01673 -0.00062 0.00000 0.09553 0.09474 1.11147 D24 3.08208 -0.00263 0.00000 0.04744 0.04705 3.12913 D25 3.11366 0.00311 0.00000 0.12684 0.12742 -3.04211 D26 -0.98767 0.00123 0.00000 0.12070 0.12006 -0.86761 D27 1.07768 -0.00078 0.00000 0.07260 0.07237 1.15005 D28 -2.98590 -0.00357 0.00000 -0.08322 -0.08347 -3.06937 D29 -0.86000 -0.00467 0.00000 -0.08703 -0.08735 -0.94735 D30 1.14415 -0.00318 0.00000 -0.06937 -0.06963 1.07452 D31 1.11438 0.00147 0.00000 -0.05691 -0.05688 1.05750 D32 -3.04291 0.00038 0.00000 -0.06072 -0.06076 -3.10367 D33 -1.03875 0.00187 0.00000 -0.04306 -0.04305 -1.08180 D34 -0.94891 0.00125 0.00000 -0.03102 -0.03072 -0.97963 D35 1.17699 0.00015 0.00000 -0.03484 -0.03460 1.14239 D36 -3.10204 0.00164 0.00000 -0.01717 -0.01688 -3.11892 D37 3.11206 -0.00426 0.00000 -0.04739 -0.04743 3.06462 D38 -1.07739 -0.00393 0.00000 -0.04212 -0.04215 -1.11954 D39 1.01649 -0.00430 0.00000 -0.04805 -0.04809 0.96840 D40 -1.00645 0.00331 0.00000 0.00546 0.00568 -1.00077 D41 1.08730 0.00364 0.00000 0.01074 0.01096 1.09826 D42 -3.10202 0.00327 0.00000 0.00480 0.00503 -3.09699 D43 1.05128 0.00020 0.00000 -0.00883 -0.00901 1.04227 D44 -3.13816 0.00053 0.00000 -0.00355 -0.00373 3.14129 D45 -1.04429 0.00016 0.00000 -0.00948 -0.00966 -1.05395 D46 3.06650 0.00079 0.00000 0.01084 0.01084 3.07734 D47 -1.12333 0.00083 0.00000 0.01145 0.01145 -1.11189 D48 0.98043 0.00081 0.00000 0.01109 0.01109 0.99152 D49 0.94262 -0.00082 0.00000 -0.00938 -0.00937 0.93325 D50 3.03598 -0.00078 0.00000 -0.00877 -0.00876 3.02722 D51 -1.14344 -0.00081 0.00000 -0.00913 -0.00912 -1.15256 D52 -1.06835 -0.00003 0.00000 -0.00292 -0.00293 -1.07127 D53 1.02501 0.00000 0.00000 -0.00231 -0.00232 1.02269 D54 3.12877 -0.00002 0.00000 -0.00267 -0.00268 3.12609 Item Value Threshold Converged? Maximum Force 0.013356 0.000450 NO RMS Force 0.002680 0.000300 NO Maximum Displacement 0.478408 0.001800 NO RMS Displacement 0.165708 0.001200 NO Predicted change in Energy=-4.634756D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095053 0.133528 -0.103908 2 6 0 -0.032990 0.021075 1.419449 3 6 0 1.333554 -0.119114 2.112697 4 6 0 1.379725 -0.204067 3.662902 5 6 0 0.711988 -1.464023 4.267572 6 6 0 0.671497 -1.495838 5.800253 7 1 0 0.130155 -2.379208 6.158304 8 1 0 1.673698 -1.527388 6.241466 9 1 0 0.160875 -0.610473 6.199798 10 1 0 -0.315596 -1.552501 3.906495 11 1 0 1.243373 -2.355700 3.900742 12 6 0 2.840449 -0.094853 4.117698 13 1 0 2.926186 -0.071097 5.208985 14 1 0 3.427660 -0.948630 3.753949 15 1 0 3.308528 0.818502 3.730945 16 1 0 0.849904 0.677967 4.059492 17 1 0 1.868560 -0.984410 1.689489 18 1 0 1.927443 0.760186 1.822610 19 1 0 -0.547577 0.913905 1.803080 20 1 0 -0.680428 -0.829186 1.652549 21 1 0 -0.885381 0.249303 -0.580076 22 1 0 0.707737 0.997790 -0.389387 23 1 0 0.568553 -0.760229 -0.528641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532860 0.000000 3 C 2.551676 1.538729 0.000000 4 C 3.994147 2.660739 1.553218 0.000000 5 C 4.694956 3.297318 2.615074 1.548866 0.000000 6 C 6.151931 4.689219 3.991461 2.595868 1.533547 7 H 6.747620 5.314576 4.787811 3.538318 2.179670 8 H 6.746446 5.344377 4.375576 2.913175 2.196624 9 H 6.347801 4.825782 4.280305 2.843695 2.183064 10 H 4.369744 2.956587 2.827014 2.179845 1.092764 11 H 4.853053 3.665375 2.864884 2.169029 1.100919 12 C 5.040964 3.943430 2.508257 1.533781 2.535239 13 H 6.023623 4.808929 3.482210 2.190799 2.780140 14 H 5.211564 4.285593 2.786949 2.180986 2.811461 15 H 5.049922 4.140609 2.719995 2.184161 3.498558 16 H 4.266160 2.860217 2.158534 1.102714 2.156487 17 H 2.758874 2.167905 1.101850 2.177671 2.866042 18 H 2.731635 2.133570 1.100011 2.148594 3.521687 19 H 2.158370 1.099599 2.168327 2.902291 3.648940 20 H 2.147867 1.093826 2.184505 2.945593 3.029881 21 H 1.096079 2.185580 3.508622 4.831057 5.383935 22 H 1.097191 2.185071 2.810613 4.279845 5.267618 23 H 1.096996 2.183424 2.823635 4.305386 4.849696 6 7 8 9 10 6 C 0.000000 7 H 1.096172 0.000000 8 H 1.095476 1.764947 0.000000 9 H 1.097380 1.769488 1.769492 0.000000 10 H 2.136325 2.439832 3.067573 2.524614 0.000000 11 H 2.162070 2.517219 2.519973 3.082738 1.753724 12 C 3.081899 4.089993 2.814934 3.432364 3.482810 13 H 2.731869 3.747849 2.180717 2.986567 3.794759 14 H 3.476094 4.324467 3.098239 4.094925 3.794720 15 H 4.073345 5.120496 3.805074 4.247932 4.334369 16 H 2.790610 3.777481 3.209865 2.591476 2.521267 17 H 4.311948 4.993778 4.588386 4.837241 3.163603 18 H 4.742225 5.646617 4.982336 4.915206 3.836969 19 H 4.823940 5.501989 5.531116 4.707097 3.249820 20 H 4.413114 4.833367 5.204570 4.629589 2.395112 21 H 6.795439 7.303844 7.499263 6.913794 4.868313 22 H 6.673166 7.389856 7.160853 6.804625 5.099588 23 H 6.372332 6.894093 6.902479 6.742441 4.591280 11 12 13 14 15 11 H 0.000000 12 C 2.776536 0.000000 13 H 3.124544 1.094908 0.000000 14 H 2.602404 1.098210 1.771630 0.000000 15 H 3.790680 1.096765 1.766968 1.771292 0.000000 16 H 3.063194 2.136096 2.488650 3.063331 2.484457 17 H 2.675993 2.762622 3.786762 2.587289 3.080835 18 H 3.807274 2.613829 3.627128 2.983416 2.356383 19 H 4.277617 4.225372 4.963613 4.803897 4.312228 20 H 3.329508 4.360364 5.121582 4.615900 4.790237 21 H 5.603157 6.005775 6.938583 6.230661 6.041338 22 H 5.471564 5.104522 6.116029 5.324825 4.875797 23 H 4.756085 5.214662 6.241289 5.152723 5.305085 16 17 18 19 20 16 H 0.000000 17 H 3.068888 0.000000 18 H 2.484249 1.750658 0.000000 19 H 2.664586 3.074771 2.479866 0.000000 20 H 3.225958 2.553977 3.058761 1.754615 0.000000 21 H 4.971978 3.775866 3.734418 2.497045 2.487923 22 H 4.462626 3.098121 2.537138 2.527797 3.071538 23 H 4.816485 2.580770 3.112334 3.079836 2.514418 21 22 23 21 H 0.000000 22 H 1.770486 0.000000 23 H 1.770798 1.769009 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.314906 -0.251846 0.129124 2 6 0 1.878202 -0.566430 -0.302821 3 6 0 0.887195 0.533706 0.115860 4 6 0 -0.606601 0.384824 -0.282755 5 6 0 -1.340179 -0.812558 0.370794 6 6 0 -2.785160 -1.014986 -0.101242 7 1 0 -3.221119 -1.913739 0.350173 8 1 0 -3.430962 -0.171119 0.165024 9 1 0 -2.830757 -1.136691 -1.190898 10 1 0 -0.793978 -1.738359 0.174093 11 1 0 -1.331599 -0.678127 1.463441 12 6 0 -1.331944 1.699624 0.029755 13 1 0 -2.374686 1.678286 -0.303495 14 1 0 -1.329272 1.900096 1.109509 15 1 0 -0.845296 2.548127 -0.466340 16 1 0 -0.645986 0.244730 -1.375824 17 1 0 0.954674 0.688241 1.204730 18 1 0 1.246401 1.471216 -0.333663 19 1 0 1.850338 -0.686937 -1.395441 20 1 0 1.591773 -1.534051 0.119226 21 1 0 4.009649 -1.036780 -0.191190 22 1 0 3.661896 0.695699 -0.301671 23 1 0 3.390411 -0.164591 1.220035 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907453 1.1703748 0.9935232 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 260 primitive gaussians, 137 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.9061140647 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 137 RedAO= T EigKep= 3.43D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "/scratch/webmo-13362/379073/Gau-29584.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999819 -0.000332 0.002595 0.018825 Ang= -2.18 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -276.395314695 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0105 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000627141 0.000291290 -0.000199560 2 6 0.000688515 0.000495137 0.002820001 3 6 0.000279581 -0.000168940 0.000910405 4 6 -0.002295941 0.001053282 -0.000953156 5 6 0.002354470 0.000679685 -0.003462149 6 6 0.000571553 0.000593767 0.000696215 7 1 -0.000153456 0.000067896 -0.000324122 8 1 -0.000542516 -0.000264516 0.000061107 9 1 -0.000043683 0.000049600 0.000139633 10 1 -0.002690072 0.000568563 -0.003040803 11 1 -0.000229149 0.000219707 -0.000318786 12 6 0.002495021 0.001023720 0.000821925 13 1 0.000725141 0.000286330 -0.000420351 14 1 0.000216178 -0.000026525 0.000141655 15 1 0.000048379 -0.000280785 -0.000040726 16 1 -0.001260939 -0.000597749 -0.000456454 17 1 -0.000965344 -0.000646075 0.000692922 18 1 0.001118614 -0.000480134 0.000058134 19 1 0.000147220 -0.000344184 0.000865951 20 1 -0.001098333 -0.002429252 0.001968381 21 1 -0.000024515 -0.000071796 0.000113589 22 1 0.000024085 0.000011312 -0.000023606 23 1 0.000008052 -0.000030333 -0.000050202 ------------------------------------------------------------------- Cartesian Forces: Max 0.003462149 RMS 0.001079140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010031220 RMS 0.001930817 Search for a local minimum. Step number 2 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.00D-03 DEPred=-4.63D-03 R= 2.17D-01 Trust test= 2.17D-01 RLast= 4.97D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00266 0.00276 0.00326 0.00332 Eigenvalues --- 0.00336 0.03031 0.03270 0.03290 0.03499 Eigenvalues --- 0.04605 0.04713 0.04785 0.04919 0.05092 Eigenvalues --- 0.05350 0.05363 0.05433 0.05455 0.05465 Eigenvalues --- 0.05497 0.08324 0.08723 0.09336 0.12069 Eigenvalues --- 0.12453 0.12927 0.15905 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16872 0.18124 0.21864 0.21938 Eigenvalues --- 0.24728 0.28234 0.28663 0.28891 0.29127 Eigenvalues --- 0.29168 0.31326 0.33402 0.33531 0.33647 Eigenvalues --- 0.33660 0.33744 0.33842 0.33948 0.33972 Eigenvalues --- 0.34001 0.34008 0.34115 0.34118 0.34176 Eigenvalues --- 0.34229 0.34232 0.35151 RFO step: Lambda=-4.54754264D-04 EMin= 2.29435481D-03 Quartic linear search produced a step of -0.44679. Iteration 1 RMS(Cart)= 0.09839058 RMS(Int)= 0.00248192 Iteration 2 RMS(Cart)= 0.00427431 RMS(Int)= 0.00017416 Iteration 3 RMS(Cart)= 0.00000800 RMS(Int)= 0.00017411 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89668 0.00024 -0.00007 0.00054 0.00047 2.89715 R2 2.07129 -0.00004 0.00001 -0.00008 -0.00007 2.07122 R3 2.07339 0.00003 -0.00005 0.00012 0.00006 2.07346 R4 2.07302 0.00005 0.00007 0.00000 0.00007 2.07309 R5 2.90778 -0.00302 -0.00287 -0.00228 -0.00515 2.90263 R6 2.07794 -0.00005 -0.00178 0.00212 0.00033 2.07827 R7 2.06703 0.00296 0.00496 -0.00123 0.00373 2.07076 R8 2.93516 -0.00734 -0.00868 -0.00377 -0.01246 2.92270 R9 2.08219 -0.00023 -0.00144 0.00139 -0.00004 2.08215 R10 2.07872 0.00021 0.00113 -0.00105 0.00008 2.07880 R11 2.92693 -0.00367 -0.00469 -0.00146 -0.00616 2.92078 R12 2.89843 0.00354 0.00278 0.00341 0.00619 2.90462 R13 2.08383 -0.00004 -0.00014 0.00012 -0.00003 2.08380 R14 2.89798 0.00057 -0.00031 0.00146 0.00115 2.89913 R15 2.06503 0.00349 0.00531 -0.00080 0.00452 2.06954 R16 2.08044 -0.00018 -0.00051 0.00032 -0.00019 2.08025 R17 2.07147 -0.00008 -0.00005 -0.00007 -0.00012 2.07134 R18 2.07015 -0.00047 0.00002 -0.00079 -0.00077 2.06938 R19 2.07375 0.00011 0.00001 0.00017 0.00018 2.07393 R20 2.06908 -0.00035 0.00013 -0.00073 -0.00060 2.06847 R21 2.07532 0.00009 0.00030 -0.00022 0.00007 2.07539 R22 2.07259 -0.00020 -0.00147 0.00148 0.00001 2.07260 A1 1.94418 -0.00017 0.00042 -0.00118 -0.00076 1.94341 A2 1.94229 0.00006 -0.00079 0.00123 0.00045 1.94274 A3 1.94020 0.00006 0.00017 -0.00001 0.00016 1.94037 A4 1.87891 0.00007 0.00002 0.00027 0.00029 1.87919 A5 1.87963 0.00002 0.00012 -0.00023 -0.00011 1.87952 A6 1.87549 -0.00004 0.00007 -0.00007 -0.00001 1.87548 A7 1.96085 -0.00013 0.00308 -0.00372 -0.00062 1.96023 A8 1.90312 0.00048 -0.00011 0.00480 0.00475 1.90788 A9 1.89468 0.00107 0.00640 -0.00206 0.00433 1.89901 A10 1.90965 -0.00026 0.00593 -0.00905 -0.00310 1.90654 A11 1.93782 -0.00100 -0.01457 0.01064 -0.00395 1.93386 A12 1.85440 -0.00012 -0.00084 -0.00040 -0.00128 1.85312 A13 2.07264 -0.01003 -0.02508 0.00294 -0.02183 2.05081 A14 1.90681 0.00264 -0.00742 0.00547 -0.00133 1.90548 A15 1.86277 0.00399 0.01940 -0.00457 0.01452 1.87729 A16 1.90282 0.00284 -0.00455 0.00219 -0.00163 1.90119 A17 1.86594 0.00272 0.01651 -0.00753 0.00870 1.87464 A18 1.83828 -0.00132 0.00434 0.00071 0.00495 1.84323 A19 2.00569 -0.00791 -0.03789 0.01331 -0.02430 1.98139 A20 1.89691 0.00248 0.02532 -0.02306 0.00220 1.89911 A21 1.87645 0.00150 -0.00023 -0.00012 0.00050 1.87696 A22 1.93130 0.00480 0.00915 0.00374 0.01218 1.94348 A23 1.87877 0.00078 -0.00200 0.00096 -0.00066 1.87811 A24 1.86919 -0.00144 0.00644 0.00518 0.01180 1.88099 A25 2.00252 0.00117 0.00316 -0.00022 0.00294 2.00545 A26 1.92012 -0.00200 -0.01277 0.00268 -0.01009 1.91004 A27 1.89726 -0.00015 0.00181 -0.00024 0.00158 1.89884 A28 1.87940 0.00089 0.00710 -0.00518 0.00190 1.88130 A29 1.90599 -0.00003 0.00194 0.00325 0.00520 1.91119 A30 1.85272 0.00005 -0.00167 -0.00028 -0.00191 1.85081 A31 1.93501 -0.00061 -0.00022 -0.00248 -0.00270 1.93230 A32 1.95948 0.00050 -0.00039 0.00265 0.00226 1.96174 A33 1.93846 0.00017 0.00025 0.00050 0.00075 1.93921 A34 1.87238 0.00000 0.00011 -0.00050 -0.00038 1.87200 A35 1.87701 0.00007 0.00008 -0.00066 -0.00059 1.87643 A36 1.87789 -0.00015 0.00020 0.00041 0.00060 1.87849 A37 1.95159 0.00108 -0.00061 0.00492 0.00431 1.95590 A38 1.93442 0.00012 -0.00129 0.00194 0.00065 1.93507 A39 1.94034 -0.00015 0.00454 -0.00639 -0.00185 1.93849 A40 1.88086 -0.00049 -0.00084 0.00000 -0.00085 1.88002 A41 1.87546 -0.00047 -0.00235 0.00134 -0.00101 1.87445 A42 1.87803 -0.00017 0.00040 -0.00190 -0.00149 1.87654 D1 -3.12514 -0.00020 -0.00731 0.00486 -0.00244 -3.12758 D2 -1.00505 -0.00029 0.00221 -0.00569 -0.00348 -1.00853 D3 1.00814 0.00040 0.00465 -0.00472 -0.00007 1.00807 D4 -1.02824 -0.00019 -0.00754 0.00524 -0.00229 -1.03054 D5 1.09185 -0.00028 0.00198 -0.00531 -0.00333 1.08852 D6 3.10504 0.00041 0.00442 -0.00434 0.00008 3.10512 D7 1.06164 -0.00015 -0.00786 0.00597 -0.00189 1.05975 D8 -3.10145 -0.00024 0.00166 -0.00459 -0.00293 -3.10438 D9 -1.08826 0.00045 0.00410 -0.00362 0.00048 -1.08778 D10 3.11199 0.00050 0.05155 -0.00997 0.04172 -3.12947 D11 -0.97495 -0.00134 0.02024 0.00064 0.02070 -0.95425 D12 1.00443 0.00042 0.03161 0.00175 0.03333 1.03776 D13 0.99563 0.00016 0.04538 -0.00731 0.03827 1.03390 D14 -3.09131 -0.00168 0.01408 0.00330 0.01725 -3.07407 D15 -1.11194 0.00009 0.02545 0.00442 0.02988 -1.08206 D16 -1.04568 0.00106 0.05145 -0.00758 0.04402 -1.00166 D17 1.15056 -0.00078 0.02014 0.00303 0.02300 1.17356 D18 3.12994 0.00098 0.03151 0.00414 0.03563 -3.11762 D19 1.13513 -0.00281 -0.07836 -0.04727 -0.12607 1.00906 D20 -2.97356 -0.00027 -0.07507 -0.05099 -0.12592 -3.09948 D21 -0.95590 0.00011 -0.05377 -0.05678 -0.11063 -1.06653 D22 -1.06303 -0.00090 -0.04562 -0.05943 -0.10528 -1.16830 D23 1.11147 0.00165 -0.04233 -0.06314 -0.10512 1.00635 D24 3.12913 0.00202 -0.02102 -0.06894 -0.08983 3.03930 D25 -3.04211 -0.00211 -0.05693 -0.05749 -0.11469 3.12639 D26 -0.86761 0.00044 -0.05364 -0.06121 -0.11454 -0.98215 D27 1.15005 0.00081 -0.03233 -0.06700 -0.09925 1.05080 D28 -3.06937 0.00159 0.03729 0.06850 0.10587 -2.96350 D29 -0.94735 0.00206 0.03903 0.06360 0.10273 -0.84462 D30 1.07452 0.00093 0.03111 0.06460 0.09579 1.17032 D31 1.05750 0.00040 0.02541 0.08625 0.11167 1.16917 D32 -3.10367 0.00087 0.02715 0.08135 0.10853 -2.99514 D33 -1.08180 -0.00026 0.01923 0.08235 0.10160 -0.98020 D34 -0.97963 -0.00094 0.01372 0.07744 0.09105 -0.88858 D35 1.14239 -0.00047 0.01546 0.07254 0.08791 1.23030 D36 -3.11892 -0.00160 0.00754 0.07354 0.08097 -3.03795 D37 3.06462 0.00224 0.02119 -0.02150 -0.00028 3.06435 D38 -1.11954 0.00243 0.01883 -0.01686 0.00201 -1.11753 D39 0.96840 0.00220 0.02148 -0.02216 -0.00064 0.96776 D40 -1.00077 -0.00270 -0.00254 -0.01857 -0.02125 -1.02202 D41 1.09826 -0.00251 -0.00490 -0.01393 -0.01896 1.07929 D42 -3.09699 -0.00273 -0.00225 -0.01923 -0.02162 -3.11861 D43 1.04227 -0.00002 0.00403 -0.01241 -0.00828 1.03399 D44 3.14129 0.00017 0.00167 -0.00777 -0.00599 3.13530 D45 -1.05395 -0.00006 0.00432 -0.01307 -0.00865 -1.06260 D46 3.07734 -0.00071 -0.00484 -0.01530 -0.02015 3.05719 D47 -1.11189 -0.00079 -0.00511 -0.01587 -0.02099 -1.13287 D48 0.99152 -0.00051 -0.00495 -0.01317 -0.01813 0.97339 D49 0.93325 0.00041 0.00419 -0.01471 -0.01053 0.92273 D50 3.02722 0.00033 0.00391 -0.01527 -0.01136 3.01585 D51 -1.15256 0.00061 0.00407 -0.01258 -0.00850 -1.16107 D52 -1.07127 -0.00010 0.00131 -0.01329 -0.01197 -1.08324 D53 1.02269 -0.00019 0.00104 -0.01385 -0.01281 1.00988 D54 3.12609 0.00010 0.00120 -0.01115 -0.00995 3.11614 Item Value Threshold Converged? Maximum Force 0.010031 0.000450 NO RMS Force 0.001931 0.000300 NO Maximum Displacement 0.277797 0.001800 NO RMS Displacement 0.098428 0.001200 NO Predicted change in Energy=-2.781040D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049022 0.089372 -0.046788 2 6 0 -0.020176 -0.018027 1.480986 3 6 0 1.373008 -0.052354 2.126876 4 6 0 1.443411 -0.176195 3.666927 5 6 0 0.732920 -1.433398 4.217878 6 6 0 0.567916 -1.466111 5.742783 7 1 0 -0.016849 -2.340549 6.050775 8 1 0 1.528821 -1.517369 6.265480 9 1 0 0.041055 -0.573123 6.102565 10 1 0 -0.263980 -1.513609 3.771648 11 1 0 1.286269 -2.326342 3.888846 12 6 0 2.917227 -0.130853 4.100930 13 1 0 3.025488 -0.136544 5.190137 14 1 0 3.468229 -0.994802 3.705783 15 1 0 3.410644 0.774497 3.727047 16 1 0 0.939250 0.706285 4.094711 17 1 0 1.961215 -0.867381 1.675471 18 1 0 1.891415 0.876755 1.847361 19 1 0 -0.583854 0.837589 1.880603 20 1 0 -0.594401 -0.912743 1.746549 21 1 0 -0.952738 0.126902 -0.489936 22 1 0 0.585436 0.994172 -0.359040 23 1 0 0.573636 -0.770632 -0.481129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533107 0.000000 3 C 2.549086 1.536006 0.000000 4 C 3.975742 2.635421 1.546626 0.000000 5 C 4.579730 3.171909 2.586365 1.545608 0.000000 6 C 6.017301 4.539352 3.965056 2.596065 1.534155 7 H 6.564231 5.126119 4.750213 3.535466 2.178207 8 H 6.679532 5.247743 4.393016 2.925495 2.198450 9 H 6.184941 4.655198 4.225092 2.838395 2.184215 10 H 4.153067 2.746514 2.742311 2.171365 1.095155 11 H 4.780760 3.582305 2.878035 2.167274 1.100821 12 C 5.047639 3.937660 2.507521 1.537058 2.545878 13 H 6.027916 4.800825 3.481573 2.196522 2.807666 14 H 5.191166 4.251210 2.787671 2.184380 2.817184 15 H 5.100170 4.176531 2.719594 2.185735 3.505128 16 H 4.280783 2.876923 2.153150 1.102700 2.153134 17 H 2.745548 2.164518 1.101827 2.170658 2.879743 18 H 2.757206 2.142205 1.100054 2.149473 3.506889 19 H 2.162220 1.099775 2.163783 2.885916 3.514844 20 H 2.152739 1.095799 2.180737 2.895346 2.853126 21 H 1.096043 2.185225 3.505557 4.807588 5.238272 22 H 1.097225 2.185636 2.809851 4.279520 5.182955 23 H 1.097033 2.183786 2.820746 4.279747 4.748189 6 7 8 9 10 6 C 0.000000 7 H 1.096107 0.000000 8 H 1.095070 1.764319 0.000000 9 H 1.097476 1.769132 1.769630 0.000000 10 H 2.140019 2.437073 3.071376 2.531942 0.000000 11 H 2.166359 2.524333 2.522233 3.086241 1.754292 12 C 3.161939 4.158540 2.921536 3.531927 3.484324 13 H 2.848303 3.854109 2.302836 3.151185 3.837840 14 H 3.575376 4.410872 3.253679 4.203320 3.768671 15 H 4.143020 5.181788 3.903530 4.337429 4.329004 16 H 2.751969 3.744798 3.162984 2.544625 2.545596 17 H 4.340828 5.022574 4.655924 4.834538 3.124589 18 H 4.734446 5.626829 5.038162 4.861351 3.749992 19 H 4.642202 5.273745 5.407066 4.495061 3.034221 20 H 4.198461 4.571494 5.029351 4.415203 2.138046 21 H 6.610360 7.053021 7.382236 6.703635 4.618090 22 H 6.579175 7.250437 7.147172 6.671214 4.906429 23 H 6.262651 6.743818 6.854686 6.608152 4.397695 11 12 13 14 15 11 H 0.000000 12 C 2.743206 0.000000 13 H 3.084390 1.094589 0.000000 14 H 2.562706 1.098249 1.770856 0.000000 15 H 3.762227 1.096771 1.766061 1.770364 0.000000 16 H 3.059351 2.147843 2.502540 3.072571 2.499523 17 H 2.735535 2.709111 3.744286 2.531698 3.000929 18 H 3.846257 2.673226 3.672472 3.072914 2.419036 19 H 4.188181 4.257381 4.992925 4.807111 4.401062 20 H 3.181920 4.299533 5.056123 4.511130 4.775933 21 H 5.495934 6.009917 6.939662 6.197356 6.102575 22 H 5.437050 5.156962 6.166501 5.365566 4.972541 23 H 4.693054 5.186231 6.211031 5.095013 5.305166 16 17 18 19 20 16 H 0.000000 17 H 3.061626 0.000000 18 H 2.446684 1.753974 0.000000 19 H 2.690606 3.070240 2.475802 0.000000 20 H 3.238394 2.557007 3.064595 1.755490 0.000000 21 H 4.993424 3.764134 3.756919 2.502120 2.492215 22 H 4.477048 3.081782 2.566626 2.531355 3.076011 23 H 4.822164 2.566254 3.142020 3.082846 2.519337 21 22 23 21 H 0.000000 22 H 1.770669 0.000000 23 H 1.770724 1.769062 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.265681 -0.283078 0.131424 2 6 0 1.814992 -0.570173 -0.272919 3 6 0 0.876408 0.601681 0.051324 4 6 0 -0.621981 0.432929 -0.292776 5 6 0 -1.278760 -0.786901 0.392469 6 6 0 -2.686778 -1.130103 -0.110849 7 1 0 -3.051768 -2.051720 0.356970 8 1 0 -3.413564 -0.342198 0.113128 9 1 0 -2.690885 -1.287082 -1.197032 10 1 0 -0.647265 -1.669893 0.247891 11 1 0 -1.309750 -0.609544 1.478466 12 6 0 -1.360239 1.735282 0.055646 13 1 0 -2.413856 1.702188 -0.239179 14 1 0 -1.321392 1.930120 1.135776 15 1 0 -0.904644 2.594497 -0.451395 16 1 0 -0.697974 0.284200 -1.382754 17 1 0 0.971450 0.856764 1.118995 18 1 0 1.242925 1.482028 -0.497103 19 1 0 1.772854 -0.780410 -1.351589 20 1 0 1.482734 -1.485462 0.229700 21 1 0 3.923573 -1.122987 -0.119657 22 1 0 3.653104 0.607577 -0.379009 23 1 0 3.348523 -0.105908 1.210881 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3149858 1.2205054 1.0147167 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 260 primitive gaussians, 137 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.9359442104 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 137 RedAO= T EigKep= 3.31D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "/scratch/webmo-13362/379073/Gau-29584.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 0.008945 -0.001197 -0.005382 Ang= 1.20 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -276.395898794 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0105 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000174378 0.000600325 -0.000071028 2 6 0.000451108 0.001064026 0.000804946 3 6 0.000123038 -0.000342431 -0.000092452 4 6 -0.000650705 -0.000449418 -0.000274691 5 6 0.000714011 0.000489406 -0.001465146 6 6 0.000575081 0.000079502 0.000137249 7 1 0.000044082 -0.000051444 0.000028037 8 1 0.000443130 0.000290292 0.000002000 9 1 0.000042040 -0.000039861 -0.000153471 10 1 -0.000864101 0.000239174 -0.000786085 11 1 -0.000292576 0.000066180 -0.000112755 12 6 0.000359214 0.001189825 0.000953080 13 1 0.000104105 -0.000088773 0.000486748 14 1 -0.000340058 0.000012347 0.000077941 15 1 0.000016249 -0.000063663 0.000001420 16 1 -0.000515800 -0.000470431 -0.000203230 17 1 -0.000886036 -0.000607087 0.000385850 18 1 0.001010752 -0.000610190 -0.000410208 19 1 -0.000165772 -0.000330684 0.000351696 20 1 0.000043006 -0.000920138 0.000296499 21 1 -0.000007148 -0.000004378 -0.000091684 22 1 -0.000016766 -0.000028973 0.000042939 23 1 -0.000012477 -0.000023609 0.000092345 ------------------------------------------------------------------- Cartesian Forces: Max 0.001465146 RMS 0.000477864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003080607 RMS 0.000603763 Search for a local minimum. Step number 3 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -5.84D-04 DEPred=-2.78D-04 R= 2.10D+00 TightC=F SS= 1.41D+00 RLast= 4.62D-01 DXNew= 5.0454D-01 1.3868D+00 Trust test= 2.10D+00 RLast= 4.62D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00266 0.00286 0.00313 0.00332 Eigenvalues --- 0.00364 0.03075 0.03297 0.03398 0.03502 Eigenvalues --- 0.04640 0.04702 0.04790 0.04916 0.04958 Eigenvalues --- 0.05335 0.05370 0.05436 0.05463 0.05468 Eigenvalues --- 0.05517 0.08287 0.08709 0.09119 0.12060 Eigenvalues --- 0.12450 0.12769 0.15907 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16023 0.16503 0.18034 0.21601 0.21869 Eigenvalues --- 0.23595 0.28047 0.28593 0.28890 0.29109 Eigenvalues --- 0.29168 0.29672 0.33405 0.33529 0.33647 Eigenvalues --- 0.33659 0.33740 0.33811 0.33875 0.33944 Eigenvalues --- 0.33977 0.34002 0.34008 0.34116 0.34118 Eigenvalues --- 0.34205 0.34229 0.34421 RFO step: Lambda=-9.32344226D-04 EMin= 2.31320158D-03 Quartic linear search produced a step of -0.21670. Iteration 1 RMS(Cart)= 0.06124944 RMS(Int)= 0.00179205 Iteration 2 RMS(Cart)= 0.00390455 RMS(Int)= 0.00002633 Iteration 3 RMS(Cart)= 0.00000727 RMS(Int)= 0.00002620 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89715 0.00006 -0.00010 0.00028 0.00018 2.89733 R2 2.07122 0.00004 0.00001 0.00007 0.00008 2.07130 R3 2.07346 -0.00005 -0.00001 -0.00009 -0.00010 2.07335 R4 2.07309 -0.00002 -0.00001 0.00001 -0.00001 2.07308 R5 2.90263 -0.00070 0.00112 -0.00436 -0.00325 2.89938 R6 2.07827 -0.00005 -0.00007 -0.00056 -0.00063 2.07764 R7 2.07076 0.00080 -0.00081 0.00453 0.00372 2.07448 R8 2.92270 -0.00141 0.00270 -0.01056 -0.00786 2.91484 R9 2.08215 -0.00018 0.00001 -0.00084 -0.00083 2.08132 R10 2.07880 0.00006 -0.00002 0.00052 0.00051 2.07931 R11 2.92078 -0.00203 0.00133 -0.00853 -0.00720 2.91358 R12 2.90462 0.00059 -0.00134 0.00447 0.00312 2.90774 R13 2.08380 -0.00022 0.00001 -0.00050 -0.00049 2.08331 R14 2.89913 -0.00011 -0.00025 0.00006 -0.00019 2.89894 R15 2.06954 0.00109 -0.00098 0.00549 0.00451 2.07405 R16 2.08025 -0.00017 0.00004 -0.00057 -0.00053 2.07972 R17 2.07134 0.00002 0.00003 -0.00001 0.00001 2.07136 R18 2.06938 0.00038 0.00017 0.00048 0.00065 2.07003 R19 2.07393 -0.00010 -0.00004 -0.00013 -0.00017 2.07376 R20 2.06847 0.00050 0.00013 0.00081 0.00094 2.06941 R21 2.07539 -0.00021 -0.00002 -0.00030 -0.00032 2.07507 R22 2.07260 -0.00004 0.00000 -0.00056 -0.00056 2.07204 A1 1.94341 0.00015 0.00017 0.00059 0.00076 1.94417 A2 1.94274 -0.00003 -0.00010 -0.00019 -0.00029 1.94245 A3 1.94037 -0.00016 -0.00004 -0.00068 -0.00072 1.93965 A4 1.87919 -0.00003 -0.00006 0.00023 0.00017 1.87936 A5 1.87952 0.00000 0.00002 -0.00008 -0.00006 1.87946 A6 1.87548 0.00007 0.00000 0.00015 0.00015 1.87563 A7 1.96023 0.00046 0.00013 0.00233 0.00247 1.96270 A8 1.90788 -0.00019 -0.00103 0.00130 0.00027 1.90815 A9 1.89901 0.00025 -0.00094 0.00575 0.00482 1.90383 A10 1.90654 -0.00005 0.00067 0.00037 0.00103 1.90758 A11 1.93386 -0.00057 0.00086 -0.00883 -0.00798 1.92588 A12 1.85312 0.00006 0.00028 -0.00101 -0.00074 1.85238 A13 2.05081 -0.00308 0.00473 -0.02581 -0.02110 2.02971 A14 1.90548 0.00084 0.00029 -0.00090 -0.00070 1.90478 A15 1.87729 0.00112 -0.00315 0.01517 0.01207 1.88936 A16 1.90119 0.00097 0.00035 0.00033 0.00059 1.90178 A17 1.87464 0.00084 -0.00189 0.01056 0.00873 1.88337 A18 1.84323 -0.00047 -0.00107 0.00397 0.00288 1.84611 A19 1.98139 -0.00175 0.00527 -0.02675 -0.02154 1.95985 A20 1.89911 0.00170 -0.00048 0.01660 0.01615 1.91525 A21 1.87696 0.00010 -0.00011 0.00004 -0.00016 1.87680 A22 1.94348 0.00014 -0.00264 0.00904 0.00651 1.94999 A23 1.87811 0.00052 0.00014 -0.00072 -0.00061 1.87750 A24 1.88099 -0.00071 -0.00256 0.00247 -0.00011 1.88089 A25 2.00545 -0.00175 -0.00064 -0.00377 -0.00440 2.00105 A26 1.91004 0.00018 0.00219 -0.00627 -0.00408 1.90596 A27 1.89884 0.00059 -0.00034 0.00054 0.00020 1.89903 A28 1.88130 0.00112 -0.00041 0.00961 0.00919 1.89049 A29 1.91119 0.00028 -0.00113 0.00075 -0.00038 1.91081 A30 1.85081 -0.00031 0.00041 -0.00063 -0.00023 1.85059 A31 1.93230 0.00016 0.00059 0.00019 0.00078 1.93308 A32 1.96174 -0.00029 -0.00049 -0.00076 -0.00125 1.96049 A33 1.93921 -0.00018 -0.00016 -0.00073 -0.00089 1.93832 A34 1.87200 0.00016 0.00008 0.00117 0.00126 1.87326 A35 1.87643 0.00007 0.00013 0.00048 0.00061 1.87704 A36 1.87849 0.00010 -0.00013 -0.00026 -0.00039 1.87810 A37 1.95590 0.00012 -0.00093 0.00189 0.00096 1.95686 A38 1.93507 -0.00040 -0.00014 -0.00224 -0.00238 1.93269 A39 1.93849 0.00012 0.00040 0.00160 0.00200 1.94049 A40 1.88002 0.00005 0.00018 -0.00094 -0.00076 1.87926 A41 1.87445 -0.00002 0.00022 -0.00049 -0.00028 1.87418 A42 1.87654 0.00014 0.00032 0.00010 0.00042 1.87696 D1 -3.12758 -0.00013 0.00053 -0.00344 -0.00291 -3.13049 D2 -1.00853 -0.00002 0.00075 -0.00053 0.00023 -1.00830 D3 1.00807 0.00010 0.00002 0.00215 0.00217 1.01024 D4 -1.03054 -0.00009 0.00050 -0.00288 -0.00238 -1.03292 D5 1.08852 0.00003 0.00072 0.00003 0.00076 1.08928 D6 3.10512 0.00014 -0.00002 0.00271 0.00269 3.10781 D7 1.05975 -0.00012 0.00041 -0.00327 -0.00286 1.05689 D8 -3.10438 -0.00001 0.00064 -0.00036 0.00028 -3.10411 D9 -1.08778 0.00011 -0.00010 0.00232 0.00221 -1.08557 D10 -3.12947 -0.00028 -0.00904 -0.05286 -0.06193 3.09179 D11 -0.95425 -0.00063 -0.00449 -0.07338 -0.07785 -1.03210 D12 1.03776 -0.00018 -0.00722 -0.06124 -0.06845 0.96931 D13 1.03390 -0.00032 -0.00829 -0.05631 -0.06463 0.96927 D14 -3.07407 -0.00067 -0.00374 -0.07682 -0.08055 3.12857 D15 -1.08206 -0.00021 -0.00647 -0.06469 -0.07115 -1.15321 D16 -1.00166 -0.00004 -0.00954 -0.05017 -0.05974 -1.06140 D17 1.17356 -0.00039 -0.00498 -0.07068 -0.07566 1.09790 D18 -3.11762 0.00006 -0.00772 -0.05855 -0.06626 3.09931 D19 1.00906 0.00009 0.02732 0.07634 0.10373 1.11279 D20 -3.09948 0.00032 0.02729 0.08170 0.10896 -2.99052 D21 -1.06653 0.00042 0.02397 0.09331 0.11729 -0.94924 D22 -1.16830 0.00049 0.02281 0.09738 0.12024 -1.04806 D23 1.00635 0.00072 0.02278 0.10274 0.12546 1.13181 D24 3.03930 0.00083 0.01947 0.11435 0.13380 -3.11009 D25 3.12639 0.00013 0.02485 0.08715 0.11204 -3.04475 D26 -0.98215 0.00036 0.02482 0.09251 0.11727 -0.86488 D27 1.05080 0.00046 0.02151 0.10411 0.12561 1.17641 D28 -2.96350 0.00003 -0.02294 -0.03004 -0.05300 -3.01650 D29 -0.84462 0.00040 -0.02226 -0.02489 -0.04717 -0.89179 D30 1.17032 0.00045 -0.02076 -0.02877 -0.04954 1.12077 D31 1.16917 -0.00101 -0.02420 -0.03892 -0.06311 1.10606 D32 -2.99514 -0.00064 -0.02352 -0.03378 -0.05729 -3.05242 D33 -0.98020 -0.00059 -0.02202 -0.03765 -0.05966 -1.03986 D34 -0.88858 -0.00056 -0.01973 -0.04659 -0.06631 -0.95489 D35 1.23030 -0.00019 -0.01905 -0.04145 -0.06048 1.16982 D36 -3.03795 -0.00013 -0.01755 -0.04532 -0.06286 -3.10080 D37 3.06435 0.00058 0.00006 -0.00288 -0.00285 3.06150 D38 -1.11753 0.00045 -0.00044 -0.00435 -0.00481 -1.12234 D39 0.96776 0.00045 0.00014 -0.00465 -0.00454 0.96322 D40 -1.02202 -0.00033 0.00460 -0.01876 -0.01412 -1.03614 D41 1.07929 -0.00046 0.00411 -0.02023 -0.01608 1.06321 D42 -3.11861 -0.00046 0.00468 -0.02053 -0.01581 -3.13442 D43 1.03399 -0.00004 0.00179 -0.01299 -0.01121 1.02278 D44 3.13530 -0.00017 0.00130 -0.01446 -0.01317 3.12212 D45 -1.06260 -0.00018 0.00187 -0.01476 -0.01290 -1.07550 D46 3.05719 0.00012 0.00437 0.00652 0.01088 3.06807 D47 -1.13287 0.00024 0.00455 0.00763 0.01218 -1.12070 D48 0.97339 0.00004 0.00393 0.00626 0.01019 0.98358 D49 0.92273 0.00023 0.00228 0.00993 0.01222 0.93495 D50 3.01585 0.00035 0.00246 0.01105 0.01351 3.02937 D51 -1.16107 0.00015 0.00184 0.00967 0.01152 -1.14954 D52 -1.08324 -0.00015 0.00259 0.00510 0.00769 -1.07555 D53 1.00988 -0.00003 0.00278 0.00622 0.00899 1.01887 D54 3.11614 -0.00023 0.00216 0.00484 0.00700 3.12314 Item Value Threshold Converged? Maximum Force 0.003081 0.000450 NO RMS Force 0.000604 0.000300 NO Maximum Displacement 0.265043 0.001800 NO RMS Displacement 0.061655 0.001200 NO Predicted change in Energy=-6.377498D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045344 0.120591 -0.046200 2 6 0 -0.012321 -0.006238 1.480656 3 6 0 1.381182 -0.122322 2.112089 4 6 0 1.430202 -0.185924 3.652466 5 6 0 0.736058 -1.445490 4.208166 6 6 0 0.600220 -1.479896 5.735807 7 1 0 0.034276 -2.362412 6.055711 8 1 0 1.572384 -1.515540 6.239350 9 1 0 0.067773 -0.593937 6.104364 10 1 0 -0.267200 -1.527487 3.770730 11 1 0 1.289175 -2.334339 3.868756 12 6 0 2.889003 -0.081677 4.130655 13 1 0 2.963188 -0.041825 5.222496 14 1 0 3.473114 -0.946140 3.788160 15 1 0 3.371671 0.820456 3.736388 16 1 0 0.886089 0.691706 4.038576 17 1 0 1.891273 -1.007635 1.700899 18 1 0 1.978704 0.743669 1.790014 19 1 0 -0.529093 0.869250 1.899275 20 1 0 -0.625144 -0.877678 1.745492 21 1 0 -0.957873 0.213599 -0.477834 22 1 0 0.622394 1.002487 -0.351251 23 1 0 0.522550 -0.757675 -0.498301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533200 0.000000 3 C 2.549839 1.534286 0.000000 4 C 3.961302 2.613411 1.542468 0.000000 5 C 4.585774 3.173456 2.561346 1.541799 0.000000 6 C 6.025036 4.544578 3.947688 2.589120 1.534055 7 H 6.587773 5.146344 4.731206 3.530056 2.178685 8 H 6.672100 5.237791 4.360263 2.912055 2.197739 9 H 6.191970 4.661596 4.229151 2.834518 2.183418 10 H 4.169269 2.761087 2.728139 2.166784 1.097542 11 H 4.785465 3.580079 2.826192 2.163876 1.100541 12 C 5.057017 3.930123 2.519878 1.538712 2.549739 13 H 6.024895 4.780825 3.490538 2.199047 2.821215 14 H 5.252603 4.284419 2.804295 2.183994 2.813757 15 H 5.085492 4.150078 2.736644 2.188412 3.507640 16 H 4.209325 2.799504 2.149211 1.102440 2.149157 17 H 2.780773 2.162169 1.101385 2.167120 2.795108 18 H 2.738209 2.149941 1.100322 2.152610 3.490566 19 H 2.162254 1.099442 2.162789 2.833003 3.505653 20 H 2.157836 1.097770 2.174925 2.887823 2.870548 21 H 1.096086 2.185883 3.505956 4.787682 5.251721 22 H 1.097170 2.185469 2.812295 4.253778 5.176272 23 H 1.097029 2.183350 2.820471 4.287143 4.761250 6 7 8 9 10 6 C 0.000000 7 H 1.096114 0.000000 8 H 1.095412 1.765416 0.000000 9 H 1.097387 1.769461 1.769584 0.000000 10 H 2.148537 2.451352 3.078684 2.535660 0.000000 11 H 2.165782 2.521574 2.523956 3.085250 1.755825 12 C 3.125709 4.130020 2.869851 3.480988 3.490205 13 H 2.813389 3.828564 2.267193 3.076678 3.840603 14 H 3.511658 4.355826 3.153620 4.133424 3.785263 15 H 4.119495 5.162181 3.867703 4.303900 4.330750 16 H 2.770952 3.757933 3.191605 2.567100 2.515281 17 H 4.262668 4.924251 4.577903 4.784016 3.035367 18 H 4.734316 5.623586 5.006567 4.904536 3.758387 19 H 4.638191 5.294996 5.379561 4.492209 3.052095 20 H 4.217440 4.606220 5.042892 4.422716 2.156842 21 H 6.626079 7.092772 7.383271 6.710395 4.643136 22 H 6.573812 7.260688 7.118916 6.673166 4.917609 23 H 6.276284 6.765254 6.860936 6.620333 4.409188 11 12 13 14 15 11 H 0.000000 12 C 2.775343 0.000000 13 H 3.144926 1.095084 0.000000 14 H 2.589050 1.098082 1.770630 0.000000 15 H 3.782465 1.096475 1.766042 1.770263 0.000000 16 H 3.057494 2.149014 2.500815 3.072124 2.507191 17 H 2.611948 2.785063 3.805712 2.619668 3.110741 18 H 3.777666 2.643566 3.656248 3.013520 2.394708 19 H 4.177073 4.191265 4.906107 4.783429 4.311998 20 H 3.208540 4.321094 5.065999 4.579618 4.777222 21 H 5.516707 6.010309 6.923420 6.259181 6.072306 22 H 5.421021 5.138133 6.134865 5.390591 4.929549 23 H 4.705822 5.242547 6.260725 5.207215 5.342337 16 17 18 19 20 16 H 0.000000 17 H 3.059884 0.000000 18 H 2.500508 1.755748 0.000000 19 H 2.571162 3.069238 2.513316 0.000000 20 H 3.163073 2.520165 3.067699 1.756312 0.000000 21 H 4.901709 3.788921 3.748012 2.502874 2.498954 22 H 4.408707 3.140376 2.547858 2.531510 3.080211 23 H 4.776622 2.602375 3.100129 3.082403 2.523134 21 22 23 21 H 0.000000 22 H 1.770766 0.000000 23 H 1.770719 1.769114 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.272818 -0.269904 0.103147 2 6 0 1.817064 -0.549918 -0.288101 3 6 0 0.869490 0.581504 0.131445 4 6 0 -0.608648 0.422586 -0.279725 5 6 0 -1.273563 -0.797569 0.388296 6 6 0 -2.689607 -1.108864 -0.112943 7 1 0 -3.071499 -2.027377 0.347446 8 1 0 -3.399154 -0.307569 0.120294 9 1 0 -2.699666 -1.254999 -1.200510 10 1 0 -0.647365 -1.684118 0.225495 11 1 0 -1.296480 -0.637406 1.476880 12 6 0 -1.374033 1.723398 0.019787 13 1 0 -2.410514 1.682124 -0.331231 14 1 0 -1.395397 1.922087 1.099533 15 1 0 -0.897950 2.583845 -0.465221 16 1 0 -0.634532 0.260435 -1.369868 17 1 0 0.925085 0.712690 1.223575 18 1 0 1.242095 1.521665 -0.302110 19 1 0 1.753663 -0.692114 -1.376464 20 1 0 1.500647 -1.499594 0.162559 21 1 0 3.935646 -1.083077 -0.214363 22 1 0 3.637978 0.656632 -0.357257 23 1 0 3.376317 -0.160624 1.189802 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3913139 1.2174102 1.0170334 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 260 primitive gaussians, 137 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.3501287398 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 137 RedAO= T EigKep= 3.31D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "/scratch/webmo-13362/379073/Gau-29584.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.006272 0.000588 -0.000973 Ang= -0.73 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -276.396530935 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0104 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000432791 -0.000075690 0.000093588 2 6 -0.000129563 0.000370838 -0.000154528 3 6 0.001128303 0.000077272 -0.000138378 4 6 0.000277116 0.000457560 0.000271236 5 6 -0.000021697 -0.000086604 0.000310516 6 6 -0.000398896 -0.000461052 -0.000016545 7 1 -0.000016186 0.000012152 0.000192132 8 1 0.000022606 0.000016078 -0.000232119 9 1 -0.000009298 -0.000006455 0.000005874 10 1 0.000257990 0.000022337 0.000396095 11 1 -0.000005791 -0.000037131 -0.000094579 12 6 -0.000443138 0.000040016 0.000253608 13 1 -0.000057758 -0.000061383 -0.000053978 14 1 0.000090975 -0.000073802 -0.000047019 15 1 -0.000251877 0.000057661 -0.000197754 16 1 -0.000092812 0.000011240 0.000003050 17 1 0.000030087 -0.000119960 0.000035811 18 1 -0.000101763 -0.000303494 -0.000559483 19 1 -0.000016138 0.000052420 0.000287386 20 1 0.000197448 0.000189341 -0.000354155 21 1 0.000009706 -0.000060513 -0.000096573 22 1 -0.000049386 -0.000020415 0.000136326 23 1 0.000012862 -0.000000416 -0.000040512 ------------------------------------------------------------------- Cartesian Forces: Max 0.001128303 RMS 0.000240706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000972153 RMS 0.000234579 Search for a local minimum. Step number 4 out of a maximum of 128 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= -6.32D-04 DEPred=-6.38D-04 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 4.53D-01 DXNew= 8.4853D-01 1.3584D+00 Trust test= 9.91D-01 RLast= 4.53D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Eigenvalues --- 0.00237 0.00267 0.00290 0.00316 0.00336 Eigenvalues --- 0.00369 0.03202 0.03292 0.03424 0.03504 Eigenvalues --- 0.04644 0.04720 0.04786 0.04892 0.04975 Eigenvalues --- 0.05337 0.05368 0.05431 0.05465 0.05475 Eigenvalues --- 0.05527 0.08293 0.08684 0.08968 0.12009 Eigenvalues --- 0.12452 0.12707 0.15693 0.15863 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16057 0.16341 0.18210 0.20519 0.22230 Eigenvalues --- 0.23168 0.28428 0.28595 0.28892 0.29151 Eigenvalues --- 0.29169 0.30829 0.33408 0.33525 0.33648 Eigenvalues --- 0.33661 0.33742 0.33844 0.33915 0.33975 Eigenvalues --- 0.33999 0.34008 0.34113 0.34118 0.34203 Eigenvalues --- 0.34219 0.34346 0.34765 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.75412256D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.21072 -0.21072 Iteration 1 RMS(Cart)= 0.02150273 RMS(Int)= 0.00023095 Iteration 2 RMS(Cart)= 0.00053866 RMS(Int)= 0.00000885 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89733 -0.00012 0.00004 -0.00050 -0.00047 2.89686 R2 2.07130 0.00002 0.00002 0.00005 0.00007 2.07137 R3 2.07335 -0.00008 -0.00002 -0.00026 -0.00028 2.07307 R4 2.07308 0.00003 0.00000 0.00011 0.00011 2.07320 R5 2.89938 0.00045 -0.00068 0.00201 0.00132 2.90070 R6 2.07764 0.00016 -0.00013 0.00048 0.00035 2.07799 R7 2.07448 -0.00035 0.00078 -0.00132 -0.00053 2.07395 R8 2.91484 0.00078 -0.00166 0.00345 0.00179 2.91663 R9 2.08132 0.00010 -0.00018 0.00038 0.00020 2.08152 R10 2.07931 -0.00013 0.00011 -0.00044 -0.00033 2.07898 R11 2.91358 0.00071 -0.00152 0.00400 0.00248 2.91606 R12 2.90774 -0.00065 0.00066 -0.00272 -0.00206 2.90568 R13 2.08331 0.00006 -0.00010 0.00032 0.00022 2.08353 R14 2.89894 0.00000 -0.00004 0.00009 0.00005 2.89900 R15 2.07405 -0.00040 0.00095 -0.00162 -0.00067 2.07339 R16 2.07972 0.00005 -0.00011 0.00026 0.00015 2.07987 R17 2.07136 0.00005 0.00000 0.00016 0.00016 2.07152 R18 2.07003 -0.00009 0.00014 -0.00055 -0.00041 2.06961 R19 2.07376 0.00001 -0.00004 0.00009 0.00005 2.07381 R20 2.06941 -0.00006 0.00020 -0.00051 -0.00031 2.06910 R21 2.07507 0.00012 -0.00007 0.00056 0.00049 2.07557 R22 2.07204 0.00001 -0.00012 -0.00002 -0.00014 2.07190 A1 1.94417 0.00016 0.00016 0.00107 0.00123 1.94541 A2 1.94245 -0.00020 -0.00006 -0.00155 -0.00161 1.94084 A3 1.93965 0.00005 -0.00015 0.00058 0.00042 1.94007 A4 1.87936 0.00003 0.00003 0.00022 0.00026 1.87962 A5 1.87946 -0.00009 -0.00001 -0.00041 -0.00042 1.87904 A6 1.87563 0.00005 0.00003 0.00007 0.00010 1.87574 A7 1.96270 0.00070 0.00052 0.00364 0.00416 1.96685 A8 1.90815 -0.00005 0.00006 0.00144 0.00150 1.90964 A9 1.90383 -0.00039 0.00102 -0.00347 -0.00245 1.90139 A10 1.90758 -0.00032 0.00022 -0.00116 -0.00095 1.90663 A11 1.92588 -0.00011 -0.00168 -0.00056 -0.00224 1.92364 A12 1.85238 0.00013 -0.00016 -0.00009 -0.00025 1.85213 A13 2.02971 -0.00097 -0.00445 -0.00413 -0.00858 2.02113 A14 1.90478 0.00046 -0.00015 0.00211 0.00192 1.90670 A15 1.88936 -0.00012 0.00254 -0.00319 -0.00062 1.88874 A16 1.90178 0.00019 0.00012 0.00063 0.00072 1.90249 A17 1.88337 0.00071 0.00184 0.00587 0.00772 1.89109 A18 1.84611 -0.00023 0.00061 -0.00105 -0.00046 1.84565 A19 1.95985 0.00007 -0.00454 0.00021 -0.00434 1.95550 A20 1.91525 -0.00003 0.00340 -0.00128 0.00213 1.91739 A21 1.87680 0.00001 -0.00003 0.00018 0.00012 1.87691 A22 1.94999 -0.00002 0.00137 0.00051 0.00191 1.95190 A23 1.87750 0.00002 -0.00013 0.00068 0.00053 1.87802 A24 1.88089 -0.00005 -0.00002 -0.00027 -0.00030 1.88058 A25 2.00105 0.00066 -0.00093 0.00578 0.00485 2.00590 A26 1.90596 -0.00006 -0.00086 -0.00078 -0.00163 1.90433 A27 1.89903 -0.00024 0.00004 -0.00059 -0.00055 1.89848 A28 1.89049 -0.00036 0.00194 -0.00443 -0.00249 1.88800 A29 1.91081 -0.00015 -0.00008 0.00013 0.00005 1.91086 A30 1.85059 0.00011 -0.00005 -0.00059 -0.00064 1.84995 A31 1.93308 0.00034 0.00016 0.00245 0.00261 1.93569 A32 1.96049 -0.00037 -0.00026 -0.00260 -0.00286 1.95763 A33 1.93832 0.00001 -0.00019 0.00041 0.00022 1.93853 A34 1.87326 0.00002 0.00026 -0.00018 0.00009 1.87335 A35 1.87704 -0.00012 0.00013 -0.00035 -0.00022 1.87682 A36 1.87810 0.00012 -0.00008 0.00027 0.00019 1.87829 A37 1.95686 0.00000 0.00020 0.00023 0.00043 1.95729 A38 1.93269 0.00012 -0.00050 0.00158 0.00108 1.93377 A39 1.94049 -0.00047 0.00042 -0.00390 -0.00347 1.93702 A40 1.87926 0.00000 -0.00016 0.00075 0.00059 1.87985 A41 1.87418 0.00024 -0.00006 0.00121 0.00115 1.87533 A42 1.87696 0.00013 0.00009 0.00024 0.00033 1.87729 D1 -3.13049 -0.00001 -0.00061 -0.00892 -0.00954 -3.14003 D2 -1.00830 0.00002 0.00005 -0.00696 -0.00690 -1.01520 D3 1.01024 -0.00006 0.00046 -0.00819 -0.00774 1.00250 D4 -1.03292 0.00000 -0.00050 -0.00896 -0.00947 -1.04238 D5 1.08928 0.00002 0.00016 -0.00700 -0.00684 1.08244 D6 3.10781 -0.00006 0.00057 -0.00823 -0.00767 3.10015 D7 1.05689 -0.00003 -0.00060 -0.00952 -0.01013 1.04676 D8 -3.10411 -0.00001 0.00006 -0.00756 -0.00750 -3.11160 D9 -1.08557 -0.00009 0.00047 -0.00879 -0.00833 -1.09389 D10 3.09179 0.00010 -0.01305 -0.00533 -0.01838 3.07341 D11 -1.03210 0.00002 -0.01640 -0.00582 -0.02222 -1.05432 D12 0.96931 -0.00007 -0.01442 -0.00767 -0.02209 0.94722 D13 0.96927 -0.00008 -0.01362 -0.00877 -0.02239 0.94688 D14 3.12857 -0.00016 -0.01697 -0.00927 -0.02623 3.10234 D15 -1.15321 -0.00025 -0.01499 -0.01112 -0.02611 -1.17931 D16 -1.06140 0.00001 -0.01259 -0.00766 -0.02025 -1.08165 D17 1.09790 -0.00007 -0.01594 -0.00816 -0.02410 1.07381 D18 3.09931 -0.00016 -0.01396 -0.01000 -0.02397 3.07534 D19 1.11279 0.00025 0.02186 0.01873 0.04061 1.15340 D20 -2.99052 0.00024 0.02296 0.01858 0.04154 -2.94898 D21 -0.94924 0.00017 0.02472 0.01767 0.04240 -0.90684 D22 -1.04806 0.00019 0.02534 0.01846 0.04381 -1.00426 D23 1.13181 0.00018 0.02644 0.01831 0.04474 1.17655 D24 -3.11009 0.00011 0.02819 0.01740 0.04559 -3.06450 D25 -3.04475 -0.00002 0.02361 0.01630 0.03991 -3.00485 D26 -0.86488 -0.00003 0.02471 0.01615 0.04084 -0.82404 D27 1.17641 -0.00009 0.02647 0.01524 0.04169 1.21810 D28 -3.01650 -0.00004 -0.01117 -0.00110 -0.01227 -3.02877 D29 -0.89179 -0.00009 -0.00994 -0.00344 -0.01339 -0.90518 D30 1.12077 -0.00011 -0.01044 -0.00488 -0.01533 1.10545 D31 1.10606 -0.00003 -0.01330 0.00005 -0.01325 1.09281 D32 -3.05242 -0.00008 -0.01207 -0.00230 -0.01436 -3.06679 D33 -1.03986 -0.00010 -0.01257 -0.00374 -0.01631 -1.05617 D34 -0.95489 0.00003 -0.01397 -0.00033 -0.01430 -0.96919 D35 1.16982 -0.00002 -0.01274 -0.00267 -0.01541 1.15441 D36 -3.10080 -0.00005 -0.01324 -0.00412 -0.01736 -3.11816 D37 3.06150 -0.00005 -0.00060 0.00136 0.00075 3.06225 D38 -1.12234 0.00003 -0.00101 0.00357 0.00255 -1.11979 D39 0.96322 -0.00003 -0.00096 0.00237 0.00141 0.96462 D40 -1.03614 -0.00001 -0.00298 0.00105 -0.00192 -1.03806 D41 1.06321 0.00007 -0.00339 0.00326 -0.00012 1.06309 D42 -3.13442 0.00001 -0.00333 0.00206 -0.00127 -3.13568 D43 1.02278 -0.00002 -0.00236 0.00200 -0.00037 1.02241 D44 3.12212 0.00006 -0.00278 0.00421 0.00143 3.12355 D45 -1.07550 0.00000 -0.00272 0.00300 0.00028 -1.07522 D46 3.06807 0.00005 0.00229 -0.00530 -0.00301 3.06506 D47 -1.12070 0.00006 0.00257 -0.00558 -0.00302 -1.12371 D48 0.98358 -0.00003 0.00215 -0.00674 -0.00459 0.97898 D49 0.93495 -0.00005 0.00257 -0.00490 -0.00232 0.93263 D50 3.02937 -0.00005 0.00285 -0.00518 -0.00233 3.02704 D51 -1.14954 -0.00014 0.00243 -0.00633 -0.00390 -1.15345 D52 -1.07555 0.00009 0.00162 -0.00185 -0.00023 -1.07578 D53 1.01887 0.00010 0.00189 -0.00213 -0.00024 1.01863 D54 3.12314 0.00000 0.00147 -0.00329 -0.00181 3.12133 Item Value Threshold Converged? Maximum Force 0.000972 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.094320 0.001800 NO RMS Displacement 0.021561 0.001200 NO Predicted change in Energy=-5.162705D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043279 0.132482 -0.047904 2 6 0 -0.006662 0.002056 1.478673 3 6 0 1.386238 -0.147369 2.106116 4 6 0 1.427240 -0.190084 3.648396 5 6 0 0.740811 -1.452317 4.211224 6 6 0 0.605339 -1.487971 5.738898 7 1 0 0.042250 -2.371562 6.061161 8 1 0 1.578932 -1.521048 6.239368 9 1 0 0.071814 -0.603029 6.108421 10 1 0 -0.262815 -1.539486 3.776525 11 1 0 1.296677 -2.339299 3.871169 12 6 0 2.880005 -0.063538 4.135980 13 1 0 2.945752 -0.009402 5.227581 14 1 0 3.477960 -0.924325 3.807570 15 1 0 3.352081 0.840246 3.732975 16 1 0 0.870461 0.686021 4.019972 17 1 0 1.867773 -1.055044 1.709212 18 1 0 2.008580 0.693757 1.766232 19 1 0 -0.503250 0.885715 1.904966 20 1 0 -0.635634 -0.857794 1.742367 21 1 0 -0.960789 0.239535 -0.474362 22 1 0 0.629913 1.008073 -0.352306 23 1 0 0.507011 -0.750078 -0.505773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532953 0.000000 3 C 2.553754 1.534986 0.000000 4 C 3.960054 2.607813 1.543416 0.000000 5 C 4.597642 3.184454 2.559481 1.543111 0.000000 6 C 6.035633 4.554585 3.950205 2.594270 1.534084 7 H 6.602342 5.160974 4.732412 3.535319 2.180658 8 H 6.679984 5.243869 4.359805 2.916781 2.195572 9 H 6.200172 4.669780 4.237190 2.838913 2.183621 10 H 4.185144 2.778865 2.729035 2.166469 1.097190 11 H 4.799983 3.592307 2.815669 2.164671 1.100619 12 C 5.058688 3.924083 2.521649 1.537621 2.551572 13 H 6.022892 4.771917 3.492086 2.198261 2.824314 14 H 5.270537 4.292381 2.806049 2.184010 2.816682 15 H 5.073869 4.131052 2.736164 2.184890 3.507606 16 H 4.187870 2.774050 2.150211 1.102557 2.150784 17 H 2.797580 2.164281 1.101491 2.168561 2.772712 18 H 2.732861 2.149963 1.100148 2.159091 3.491541 19 H 2.163275 1.099627 2.162842 2.814903 3.511823 20 H 2.155607 1.097489 2.173702 2.886907 2.888480 21 H 1.096121 2.186574 3.509573 4.783763 5.264269 22 H 1.097024 2.183984 2.819737 4.251697 5.185714 23 H 1.097088 2.183481 2.821039 4.291565 4.774711 6 7 8 9 10 6 C 0.000000 7 H 1.096201 0.000000 8 H 1.095193 1.765368 0.000000 9 H 1.097414 1.769411 1.769551 0.000000 10 H 2.146451 2.450505 3.075381 2.535087 0.000000 11 H 2.165899 2.524023 2.521422 3.085485 1.755184 12 C 3.126094 4.133540 2.870778 3.473832 3.490694 13 H 2.815164 3.834708 2.275299 3.063950 3.839482 14 H 3.507089 4.356291 3.142615 4.122981 3.791145 15 H 4.121761 5.166347 3.873212 4.299528 4.328105 16 H 2.784104 3.768448 3.209174 2.580911 2.509275 17 H 4.244942 4.899512 4.563211 4.773135 3.007967 18 H 4.744587 5.631080 5.009881 4.928217 3.766682 19 H 4.643532 5.308613 5.377269 4.496230 3.072807 20 H 4.231950 4.626338 5.056404 4.430329 2.177498 21 H 6.636388 7.108937 7.390806 6.716339 4.660700 22 H 6.582827 7.273228 7.123711 6.681925 4.932978 23 H 6.288885 6.780106 6.873160 6.630126 4.421976 11 12 13 14 15 11 H 0.000000 12 C 2.784985 0.000000 13 H 3.160336 1.094919 0.000000 14 H 2.600806 1.098343 1.771090 0.000000 15 H 3.788574 1.096401 1.766593 1.770627 0.000000 16 H 3.058817 2.147920 2.499753 3.072032 2.502916 17 H 2.578666 2.810142 3.825484 2.648188 3.144982 18 H 3.759920 2.636017 3.654267 2.990708 2.386322 19 H 4.184065 4.162321 4.872024 4.769296 4.266997 20 H 3.234267 4.326655 5.068808 4.603384 4.769458 21 H 5.534454 6.008228 6.916299 6.276306 6.055031 22 H 5.430213 5.133807 6.126460 5.399084 4.912015 23 H 4.723009 5.258166 6.274345 5.240404 5.347012 16 17 18 19 20 16 H 0.000000 17 H 3.060318 0.000000 18 H 2.524821 1.755387 0.000000 19 H 2.529864 3.070279 2.522972 0.000000 20 H 3.136745 2.511384 3.065901 1.756071 0.000000 21 H 4.873589 3.800618 3.747497 2.507608 2.494744 22 H 4.390718 3.168376 2.547100 2.528697 3.077454 23 H 4.762021 2.617410 3.082430 3.083522 2.524158 21 22 23 21 H 0.000000 22 H 1.770843 0.000000 23 H 1.770525 1.769111 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.277296 -0.272750 0.093687 2 6 0 1.819102 -0.542667 -0.294590 3 6 0 0.868754 0.573477 0.160650 4 6 0 -0.604081 0.420910 -0.274796 5 6 0 -1.280839 -0.797052 0.388349 6 6 0 -2.697275 -1.103304 -0.114970 7 1 0 -3.084294 -2.022028 0.340901 8 1 0 -3.402576 -0.299508 0.121483 9 1 0 -2.707331 -1.244569 -1.203208 10 1 0 -0.659659 -1.686502 0.224518 11 1 0 -1.304220 -0.639886 1.477437 12 6 0 -1.369711 1.724274 0.006858 13 1 0 -2.400244 1.685313 -0.361016 14 1 0 -1.407481 1.929109 1.085271 15 1 0 -0.880627 2.578937 -0.475265 16 1 0 -0.612819 0.254776 -1.364729 17 1 0 0.911157 0.661416 1.257806 18 1 0 1.248347 1.529157 -0.230385 19 1 0 1.746686 -0.657640 -1.385789 20 1 0 1.508292 -1.503849 0.134370 21 1 0 3.937856 -1.080467 -0.242073 22 1 0 3.640090 0.661696 -0.352019 23 1 0 3.387346 -0.183281 1.181569 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4025804 1.2136793 1.0155864 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 260 primitive gaussians, 137 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2410766845 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 137 RedAO= T EigKep= 3.33D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "/scratch/webmo-13362/379073/Gau-29584.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002066 0.000316 0.000725 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -276.396579869 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0105 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046561 0.000065689 0.000112457 2 6 -0.000260197 -0.000189069 -0.000209985 3 6 0.000215462 -0.000043728 -0.000135534 4 6 0.000153478 0.000132483 0.000210463 5 6 -0.000338584 -0.000076683 0.000039257 6 6 0.000107939 0.000074271 -0.000091742 7 1 0.000019492 0.000021229 -0.000101306 8 1 0.000096051 0.000026573 0.000073999 9 1 -0.000004660 -0.000008408 0.000021792 10 1 0.000025439 -0.000007199 -0.000068013 11 1 0.000081064 0.000071886 0.000011508 12 6 -0.000125961 -0.000118303 0.000044582 13 1 -0.000010360 -0.000085933 0.000068550 14 1 0.000035006 0.000046845 0.000023510 15 1 -0.000008861 0.000040127 -0.000037538 16 1 0.000029661 -0.000065579 0.000003647 17 1 0.000009508 0.000068946 0.000007387 18 1 -0.000061463 -0.000032287 0.000028495 19 1 0.000117213 0.000020327 0.000012772 20 1 -0.000055116 0.000045256 0.000022254 21 1 0.000006488 -0.000016873 0.000033201 22 1 0.000013412 0.000031021 -0.000071251 23 1 0.000001550 -0.000000592 0.000001495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338584 RMS 0.000093644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000229676 RMS 0.000066698 Search for a local minimum. Step number 5 out of a maximum of 128 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 2 4 5 DE= -4.89D-05 DEPred=-5.16D-05 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 1.4270D+00 4.6351D-01 Trust test= 9.48D-01 RLast= 1.55D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 0 Eigenvalues --- 0.00232 0.00269 0.00284 0.00326 0.00353 Eigenvalues --- 0.00368 0.03232 0.03293 0.03441 0.03510 Eigenvalues --- 0.04644 0.04718 0.04777 0.04890 0.04990 Eigenvalues --- 0.05348 0.05383 0.05428 0.05475 0.05481 Eigenvalues --- 0.05523 0.08315 0.08702 0.08918 0.11985 Eigenvalues --- 0.12467 0.12589 0.15640 0.15724 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16029 Eigenvalues --- 0.16122 0.16404 0.18246 0.19730 0.22181 Eigenvalues --- 0.23644 0.28535 0.28584 0.28939 0.29165 Eigenvalues --- 0.29218 0.30511 0.33417 0.33518 0.33648 Eigenvalues --- 0.33671 0.33743 0.33847 0.33917 0.33974 Eigenvalues --- 0.34000 0.34008 0.34110 0.34117 0.34207 Eigenvalues --- 0.34229 0.34415 0.34613 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.34535527D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92591 0.09637 -0.02227 Iteration 1 RMS(Cart)= 0.00284694 RMS(Int)= 0.00000572 Iteration 2 RMS(Cart)= 0.00000634 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89686 -0.00007 0.00004 -0.00025 -0.00021 2.89665 R2 2.07137 -0.00002 0.00000 -0.00006 -0.00006 2.07131 R3 2.07307 0.00005 0.00002 0.00011 0.00013 2.07320 R4 2.07320 0.00000 -0.00001 0.00003 0.00002 2.07321 R5 2.90070 0.00023 -0.00017 0.00089 0.00072 2.90142 R6 2.07799 -0.00003 -0.00004 -0.00002 -0.00006 2.07794 R7 2.07395 0.00000 0.00012 -0.00012 0.00000 2.07395 R8 2.91663 0.00021 -0.00031 0.00090 0.00059 2.91722 R9 2.08152 -0.00005 -0.00003 -0.00009 -0.00012 2.08139 R10 2.07898 -0.00007 0.00004 -0.00025 -0.00021 2.07877 R11 2.91606 -0.00013 -0.00034 0.00000 -0.00034 2.91572 R12 2.90568 -0.00008 0.00022 -0.00047 -0.00025 2.90543 R13 2.08353 -0.00007 -0.00003 -0.00014 -0.00016 2.08337 R14 2.89900 -0.00011 -0.00001 -0.00032 -0.00033 2.89867 R15 2.07339 0.00000 0.00015 -0.00014 0.00001 2.07340 R16 2.07987 -0.00002 -0.00002 -0.00003 -0.00005 2.07982 R17 2.07152 -0.00006 -0.00001 -0.00014 -0.00015 2.07136 R18 2.06961 0.00012 0.00005 0.00023 0.00027 2.06989 R19 2.07381 0.00001 -0.00001 0.00004 0.00003 2.07384 R20 2.06910 0.00006 0.00004 0.00009 0.00013 2.06923 R21 2.07557 -0.00003 -0.00004 0.00000 -0.00005 2.07552 R22 2.07190 0.00004 0.00000 0.00013 0.00012 2.07202 A1 1.94541 -0.00005 -0.00007 -0.00029 -0.00036 1.94505 A2 1.94084 0.00010 0.00011 0.00055 0.00066 1.94150 A3 1.94007 -0.00002 -0.00005 -0.00007 -0.00012 1.93995 A4 1.87962 -0.00002 -0.00002 0.00004 0.00002 1.87964 A5 1.87904 0.00001 0.00003 -0.00017 -0.00014 1.87890 A6 1.87574 -0.00003 0.00000 -0.00007 -0.00007 1.87567 A7 1.96685 0.00014 -0.00025 0.00096 0.00071 1.96756 A8 1.90964 -0.00001 -0.00010 -0.00009 -0.00020 1.90944 A9 1.90139 -0.00005 0.00029 0.00000 0.00029 1.90167 A10 1.90663 -0.00013 0.00009 -0.00162 -0.00153 1.90510 A11 1.92364 0.00001 -0.00001 0.00073 0.00072 1.92436 A12 1.85213 0.00003 0.00000 -0.00003 -0.00003 1.85210 A13 2.02113 -0.00015 0.00017 -0.00124 -0.00108 2.02005 A14 1.90670 0.00006 -0.00016 0.00071 0.00054 1.90725 A15 1.88874 0.00003 0.00031 -0.00037 -0.00006 1.88868 A16 1.90249 0.00004 -0.00004 0.00031 0.00026 1.90276 A17 1.89109 0.00005 -0.00038 0.00074 0.00036 1.89146 A18 1.84565 -0.00003 0.00010 -0.00005 0.00005 1.84570 A19 1.95550 -0.00007 -0.00016 -0.00050 -0.00066 1.95485 A20 1.91739 0.00019 0.00020 0.00074 0.00094 1.91833 A21 1.87691 -0.00001 -0.00001 0.00044 0.00042 1.87733 A22 1.95190 -0.00012 0.00000 -0.00054 -0.00054 1.95136 A23 1.87802 0.00004 -0.00005 -0.00024 -0.00030 1.87773 A24 1.88058 -0.00002 0.00002 0.00014 0.00016 1.88074 A25 2.00590 -0.00021 -0.00046 -0.00029 -0.00075 2.00515 A26 1.90433 0.00006 0.00003 0.00059 0.00062 1.90495 A27 1.89848 -0.00001 0.00005 -0.00118 -0.00114 1.89734 A28 1.88800 0.00013 0.00039 0.00091 0.00130 1.88930 A29 1.91086 0.00006 -0.00001 -0.00031 -0.00032 1.91054 A30 1.84995 -0.00002 0.00004 0.00036 0.00040 1.85035 A31 1.93569 -0.00014 -0.00018 -0.00067 -0.00085 1.93484 A32 1.95763 0.00005 0.00018 0.00018 0.00037 1.95800 A33 1.93853 0.00004 -0.00004 0.00031 0.00027 1.93881 A34 1.87335 0.00005 0.00002 0.00022 0.00024 1.87359 A35 1.87682 0.00003 0.00003 -0.00003 0.00000 1.87682 A36 1.87829 -0.00004 -0.00002 -0.00001 -0.00003 1.87825 A37 1.95729 -0.00004 -0.00001 -0.00010 -0.00011 1.95718 A38 1.93377 0.00009 -0.00013 0.00068 0.00055 1.93432 A39 1.93702 -0.00005 0.00030 -0.00075 -0.00045 1.93657 A40 1.87985 -0.00004 -0.00006 -0.00027 -0.00033 1.87952 A41 1.87533 0.00006 -0.00009 0.00055 0.00046 1.87579 A42 1.87729 -0.00002 -0.00002 -0.00010 -0.00012 1.87717 D1 -3.14003 0.00003 0.00064 -0.00121 -0.00057 -3.14060 D2 -1.01520 -0.00004 0.00052 -0.00270 -0.00218 -1.01739 D3 1.00250 -0.00004 0.00062 -0.00279 -0.00217 1.00033 D4 -1.04238 0.00005 0.00065 -0.00098 -0.00033 -1.04272 D5 1.08244 -0.00003 0.00052 -0.00247 -0.00195 1.08049 D6 3.10015 -0.00003 0.00063 -0.00256 -0.00194 3.09821 D7 1.04676 0.00006 0.00069 -0.00075 -0.00006 1.04670 D8 -3.11160 -0.00001 0.00056 -0.00224 -0.00168 -3.11328 D9 -1.09389 -0.00001 0.00067 -0.00233 -0.00167 -1.09556 D10 3.07341 0.00000 -0.00002 0.00175 0.00173 3.07514 D11 -1.05432 -0.00001 -0.00009 0.00181 0.00173 -1.05259 D12 0.94722 0.00001 0.00011 0.00193 0.00204 0.94926 D13 0.94688 0.00001 0.00022 0.00237 0.00259 0.94947 D14 3.10234 0.00000 0.00015 0.00244 0.00259 3.10492 D15 -1.17931 0.00002 0.00035 0.00255 0.00290 -1.17641 D16 -1.08165 0.00004 0.00017 0.00294 0.00311 -1.07854 D17 1.07381 0.00003 0.00010 0.00301 0.00311 1.07692 D18 3.07534 0.00005 0.00030 0.00312 0.00342 3.07877 D19 1.15340 0.00003 -0.00070 0.00144 0.00075 1.15415 D20 -2.94898 -0.00004 -0.00065 0.00093 0.00028 -2.94870 D21 -0.90684 0.00003 -0.00053 0.00175 0.00122 -0.90562 D22 -1.00426 0.00002 -0.00057 0.00117 0.00060 -1.00366 D23 1.17655 -0.00005 -0.00052 0.00065 0.00013 1.17668 D24 -3.06450 0.00002 -0.00040 0.00147 0.00107 -3.06343 D25 -3.00485 0.00000 -0.00046 0.00067 0.00021 -3.00464 D26 -0.82404 -0.00006 -0.00041 0.00016 -0.00026 -0.82430 D27 1.21810 0.00001 -0.00029 0.00097 0.00068 1.21878 D28 -3.02877 0.00000 -0.00027 -0.00074 -0.00101 -3.02978 D29 -0.90518 0.00006 -0.00006 0.00069 0.00063 -0.90455 D30 1.10545 0.00007 0.00003 0.00079 0.00082 1.10627 D31 1.09281 -0.00011 -0.00042 -0.00093 -0.00136 1.09145 D32 -3.06679 -0.00004 -0.00021 0.00050 0.00028 -3.06650 D33 -1.05617 -0.00003 -0.00012 0.00060 0.00048 -1.05569 D34 -0.96919 -0.00004 -0.00042 -0.00064 -0.00106 -0.97025 D35 1.15441 0.00003 -0.00021 0.00078 0.00058 1.15498 D36 -3.11816 0.00004 -0.00011 0.00089 0.00077 -3.11739 D37 3.06225 0.00007 -0.00012 0.00630 0.00618 3.06843 D38 -1.11979 0.00005 -0.00030 0.00636 0.00606 -1.11373 D39 0.96462 0.00005 -0.00021 0.00618 0.00598 0.97060 D40 -1.03806 0.00003 -0.00017 0.00582 0.00564 -1.03241 D41 1.06309 0.00001 -0.00035 0.00587 0.00552 1.06861 D42 -3.13568 0.00001 -0.00026 0.00570 0.00544 -3.13024 D43 1.02241 -0.00001 -0.00022 0.00530 0.00507 1.02749 D44 3.12355 -0.00002 -0.00040 0.00535 0.00495 3.12851 D45 -1.07522 -0.00002 -0.00031 0.00518 0.00487 -1.07035 D46 3.06506 0.00005 0.00047 0.00198 0.00245 3.06751 D47 -1.12371 0.00005 0.00049 0.00192 0.00242 -1.12130 D48 0.97898 0.00007 0.00057 0.00225 0.00282 0.98180 D49 0.93263 0.00002 0.00044 0.00073 0.00117 0.93380 D50 3.02704 0.00002 0.00047 0.00067 0.00114 3.02818 D51 -1.15345 0.00004 0.00055 0.00100 0.00154 -1.15190 D52 -1.07578 -0.00007 0.00019 -0.00003 0.00016 -1.07562 D53 1.01863 -0.00006 0.00022 -0.00009 0.00013 1.01876 D54 3.12133 -0.00004 0.00029 0.00024 0.00053 3.12186 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.013382 0.001800 NO RMS Displacement 0.002847 0.001200 NO Predicted change in Energy=-2.455920D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041927 0.130909 -0.047938 2 6 0 -0.006012 0.003176 1.478818 3 6 0 1.387455 -0.147359 2.105664 4 6 0 1.427637 -0.189665 3.648289 5 6 0 0.740605 -1.451806 4.210089 6 6 0 0.605606 -1.487507 5.737630 7 1 0 0.044188 -2.372294 6.059246 8 1 0 1.579329 -1.518752 6.238277 9 1 0 0.070226 -0.603782 6.107427 10 1 0 -0.262529 -1.539606 3.774369 11 1 0 1.297902 -2.337974 3.870339 12 6 0 2.879643 -0.063951 4.137927 13 1 0 2.944168 -0.015895 5.229956 14 1 0 3.479497 -0.921887 3.805622 15 1 0 3.350575 0.842779 3.740056 16 1 0 0.870491 0.686150 4.019740 17 1 0 1.868446 -1.055358 1.709023 18 1 0 2.010118 0.693283 1.765527 19 1 0 -0.499193 0.889139 1.904208 20 1 0 -0.637175 -0.854225 1.745234 21 1 0 -0.962758 0.238143 -0.472812 22 1 0 0.629065 1.005183 -0.355389 23 1 0 0.503755 -0.753161 -0.504841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532839 0.000000 3 C 2.554579 1.535364 0.000000 4 C 3.960436 2.607516 1.543728 0.000000 5 C 4.596078 3.183434 2.559024 1.542930 0.000000 6 C 6.034053 4.553426 3.949489 2.593352 1.533910 7 H 6.600282 5.160010 4.731333 3.534192 2.179834 8 H 6.678434 5.242330 4.358443 2.915051 2.195788 9 H 6.199119 4.668857 4.237632 2.839263 2.183677 10 H 4.182504 2.777685 2.728621 2.166771 1.097196 11 H 4.798515 3.591733 2.814408 2.163647 1.100591 12 C 5.060836 3.924585 2.522633 1.537489 2.550849 13 H 6.025007 4.772312 3.493113 2.198120 2.820932 14 H 5.270217 4.291682 2.804709 2.184270 2.818854 15 H 5.079646 4.133377 2.739608 2.184503 3.506850 16 H 4.188175 2.773264 2.150739 1.102470 2.150340 17 H 2.798269 2.164966 1.101426 2.168983 2.772098 18 H 2.734719 2.150169 1.100036 2.159554 3.491268 19 H 2.163007 1.099597 2.162025 2.813949 3.512010 20 H 2.155721 1.097489 2.174557 2.885604 2.886329 21 H 1.096089 2.186191 3.510078 4.783354 5.261838 22 H 1.097093 2.184411 2.821398 4.253800 5.185829 23 H 1.097098 2.183302 2.821817 4.291803 4.772291 6 7 8 9 10 6 C 0.000000 7 H 1.096119 0.000000 8 H 1.095336 1.765572 0.000000 9 H 1.097429 1.769360 1.769656 0.000000 10 H 2.147269 2.451144 3.076316 2.535676 0.000000 11 H 2.165489 2.522754 2.521400 3.085315 1.755433 12 C 3.123588 4.130341 2.866833 3.473207 3.490412 13 H 2.809314 3.827561 2.266732 3.061880 3.837100 14 H 3.508822 4.357046 3.143994 4.125848 3.792797 15 H 4.117692 5.162124 3.867201 4.296239 4.327985 16 H 2.783180 3.767817 3.207172 2.581237 2.509568 17 H 4.243959 4.897619 4.562068 4.773203 3.006859 18 H 4.744059 5.630157 5.008410 4.929265 3.766452 19 H 4.643721 5.310042 5.376090 4.496676 3.074461 20 H 4.229040 4.623796 5.053902 4.426270 2.174281 21 H 6.633793 7.106060 7.388342 6.713824 4.657172 22 H 6.583231 7.273030 7.123881 6.683491 4.932118 23 H 6.286340 6.776431 6.871144 6.628148 4.417841 11 12 13 14 15 11 H 0.000000 12 C 2.782928 0.000000 13 H 3.154489 1.094988 0.000000 14 H 2.601701 1.098319 1.770911 0.000000 15 H 3.787826 1.096466 1.767000 1.770584 0.000000 16 H 3.057830 2.147862 2.501525 3.072221 2.500714 17 H 2.577190 2.811580 3.825523 2.647457 3.150353 18 H 3.758457 2.637757 3.657547 2.988283 2.391222 19 H 4.184432 4.161059 4.872004 4.767092 4.265349 20 H 3.234518 4.326376 5.066765 4.603995 4.770879 21 H 5.532623 6.009511 6.917381 6.275691 6.059594 22 H 5.429624 5.137902 6.131752 5.399312 4.919925 23 H 4.720646 5.260717 6.275912 5.240572 5.354489 16 17 18 19 20 16 H 0.000000 17 H 3.060748 0.000000 18 H 2.525921 1.755280 0.000000 19 H 2.528382 3.069996 2.520760 0.000000 20 H 3.133559 2.513941 3.066489 1.756027 0.000000 21 H 4.872836 3.801218 3.749040 2.507770 2.493792 22 H 4.393384 3.169178 2.550073 2.528282 3.077885 23 H 4.762136 2.618186 3.084784 3.083273 2.524831 21 22 23 21 H 0.000000 22 H 1.770887 0.000000 23 H 1.770415 1.769127 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.277347 -0.272928 0.094193 2 6 0 1.819280 -0.540670 -0.295616 3 6 0 0.868531 0.575004 0.161214 4 6 0 -0.604301 0.421082 -0.274874 5 6 0 -1.279196 -0.797711 0.388222 6 6 0 -2.695511 -1.104260 -0.114727 7 1 0 -3.082050 -2.022187 0.342957 8 1 0 -3.400981 -0.299995 0.120284 9 1 0 -2.705722 -1.247624 -1.202704 10 1 0 -0.656852 -1.686518 0.225286 11 1 0 -1.302975 -0.639080 1.477062 12 6 0 -1.372575 1.722731 0.006793 13 1 0 -2.404713 1.679503 -0.356281 14 1 0 -1.406429 1.930782 1.084695 15 1 0 -0.887865 2.577376 -0.479905 16 1 0 -0.612925 0.254626 -1.364671 17 1 0 0.910797 0.662188 1.258369 18 1 0 1.247608 1.531043 -0.229130 19 1 0 1.747432 -0.651420 -1.387260 20 1 0 1.507575 -1.503292 0.129451 21 1 0 3.937008 -1.080899 -0.242614 22 1 0 3.642022 0.661993 -0.349143 23 1 0 3.386626 -0.185981 1.182367 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4037537 1.2138450 1.0158131 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 260 primitive gaussians, 137 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2593942616 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 137 RedAO= T EigKep= 3.33D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "/scratch/webmo-13362/379073/Gau-29584.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000064 -0.000029 -0.000281 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -276.396582181 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0105 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001237 0.000005211 0.000059298 2 6 -0.000068755 0.000005107 -0.000082665 3 6 0.000035417 -0.000020530 -0.000024315 4 6 0.000063877 0.000008812 0.000051760 5 6 -0.000052128 -0.000091125 0.000036127 6 6 -0.000019687 -0.000002567 -0.000028535 7 1 0.000001891 -0.000009351 0.000003562 8 1 -0.000015843 -0.000006927 0.000000744 9 1 0.000003360 -0.000005763 0.000009897 10 1 0.000036962 -0.000007041 0.000030763 11 1 0.000006975 -0.000014803 0.000004017 12 6 -0.000058390 0.000022988 -0.000033802 13 1 0.000011488 0.000004404 -0.000017744 14 1 -0.000005040 0.000008262 -0.000000540 15 1 0.000017342 0.000002627 0.000006939 16 1 0.000038359 0.000014391 -0.000025320 17 1 0.000000299 0.000025145 0.000025065 18 1 -0.000022216 0.000020363 0.000005403 19 1 0.000020543 0.000013131 -0.000002026 20 1 0.000016988 0.000026481 -0.000002909 21 1 -0.000008011 0.000002955 0.000007524 22 1 -0.000004912 -0.000002038 -0.000012842 23 1 0.000002718 0.000000269 -0.000010402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091125 RMS 0.000027848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142832 RMS 0.000021986 Search for a local minimum. Step number 6 out of a maximum of 128 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 2 4 5 6 DE= -2.31D-06 DEPred=-2.46D-06 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 2.03D-02 DXNew= 1.4270D+00 6.1007D-02 Trust test= 9.41D-01 RLast= 2.03D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00199 0.00268 0.00304 0.00327 0.00343 Eigenvalues --- 0.00382 0.03219 0.03370 0.03429 0.03494 Eigenvalues --- 0.04635 0.04714 0.04780 0.04988 0.05208 Eigenvalues --- 0.05351 0.05390 0.05428 0.05467 0.05490 Eigenvalues --- 0.05525 0.08300 0.08788 0.08909 0.11904 Eigenvalues --- 0.12416 0.12494 0.15615 0.15866 0.15967 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16029 Eigenvalues --- 0.16160 0.16330 0.18303 0.20063 0.22307 Eigenvalues --- 0.23991 0.28496 0.28583 0.29069 0.29114 Eigenvalues --- 0.29700 0.30520 0.33379 0.33520 0.33641 Eigenvalues --- 0.33662 0.33742 0.33844 0.33902 0.33974 Eigenvalues --- 0.33985 0.34008 0.34091 0.34117 0.34192 Eigenvalues --- 0.34214 0.34438 0.35221 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.42691636D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02298 0.00220 -0.03935 0.01417 Iteration 1 RMS(Cart)= 0.00320567 RMS(Int)= 0.00000507 Iteration 2 RMS(Cart)= 0.00000706 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89665 -0.00004 -0.00002 -0.00016 -0.00018 2.89647 R2 2.07131 0.00000 0.00000 0.00000 0.00000 2.07131 R3 2.07320 0.00000 0.00000 0.00002 0.00002 2.07322 R4 2.07321 0.00001 0.00000 0.00003 0.00003 2.07325 R5 2.90142 0.00005 0.00010 0.00024 0.00034 2.90176 R6 2.07794 0.00000 0.00002 -0.00004 -0.00002 2.07791 R7 2.07395 -0.00003 -0.00007 -0.00003 -0.00009 2.07386 R8 2.91722 0.00005 0.00017 0.00015 0.00032 2.91755 R9 2.08139 -0.00003 0.00001 -0.00013 -0.00012 2.08128 R10 2.07877 0.00000 -0.00002 -0.00001 -0.00003 2.07873 R11 2.91572 0.00014 0.00016 0.00029 0.00045 2.91616 R12 2.90543 -0.00004 -0.00010 -0.00012 -0.00022 2.90521 R13 2.08337 -0.00002 0.00001 -0.00009 -0.00008 2.08328 R14 2.89867 -0.00001 0.00000 -0.00009 -0.00010 2.89857 R15 2.07340 -0.00004 -0.00008 -0.00005 -0.00013 2.07327 R16 2.07982 0.00001 0.00001 0.00001 0.00002 2.07984 R17 2.07136 0.00001 0.00000 -0.00001 -0.00001 2.07135 R18 2.06989 -0.00001 -0.00001 0.00003 0.00002 2.06990 R19 2.07384 0.00000 0.00000 0.00000 0.00001 2.07385 R20 2.06923 -0.00002 -0.00002 0.00000 -0.00001 2.06921 R21 2.07552 -0.00001 0.00002 -0.00006 -0.00004 2.07548 R22 2.07202 0.00001 0.00001 0.00003 0.00004 2.07206 A1 1.94505 -0.00002 0.00001 -0.00020 -0.00019 1.94486 A2 1.94150 0.00002 -0.00002 0.00032 0.00030 1.94180 A3 1.93995 0.00001 0.00002 0.00001 0.00003 1.93998 A4 1.87964 0.00000 0.00000 -0.00003 -0.00002 1.87962 A5 1.87890 0.00000 -0.00001 -0.00004 -0.00005 1.87885 A6 1.87567 -0.00001 0.00000 -0.00007 -0.00007 1.87560 A7 1.96756 0.00003 0.00009 0.00021 0.00030 1.96786 A8 1.90944 0.00000 0.00003 -0.00011 -0.00008 1.90937 A9 1.90167 -0.00001 -0.00012 0.00015 0.00002 1.90170 A10 1.90510 -0.00002 -0.00007 -0.00036 -0.00044 1.90466 A11 1.92436 -0.00001 0.00007 0.00002 0.00010 1.92446 A12 1.85210 0.00001 0.00000 0.00008 0.00008 1.85218 A13 2.02005 0.00004 0.00006 -0.00006 0.00000 2.02005 A14 1.90725 0.00002 0.00007 0.00029 0.00037 1.90762 A15 1.88868 -0.00004 -0.00019 -0.00017 -0.00035 1.88833 A16 1.90276 -0.00003 0.00002 -0.00013 -0.00011 1.90265 A17 1.89146 0.00000 0.00008 -0.00008 -0.00001 1.89145 A18 1.84570 0.00001 -0.00005 0.00016 0.00011 1.84580 A19 1.95485 0.00002 0.00018 -0.00011 0.00007 1.95492 A20 1.91833 -0.00003 -0.00015 0.00023 0.00007 1.91840 A21 1.87733 -0.00001 0.00001 -0.00032 -0.00031 1.87703 A22 1.95136 0.00002 -0.00006 0.00018 0.00012 1.95148 A23 1.87773 0.00001 0.00002 0.00028 0.00029 1.87802 A24 1.88074 -0.00001 0.00000 -0.00027 -0.00028 1.88047 A25 2.00515 0.00005 0.00017 -0.00010 0.00007 2.00522 A26 1.90495 0.00000 0.00003 0.00008 0.00011 1.90505 A27 1.89734 -0.00001 -0.00004 -0.00007 -0.00011 1.89723 A28 1.88930 -0.00004 -0.00016 0.00009 -0.00007 1.88923 A29 1.91054 -0.00001 0.00000 -0.00004 -0.00004 1.91049 A30 1.85035 0.00001 0.00000 0.00006 0.00005 1.85041 A31 1.93484 0.00000 0.00004 -0.00020 -0.00017 1.93468 A32 1.95800 0.00001 -0.00005 0.00018 0.00013 1.95813 A33 1.93881 0.00001 0.00002 0.00011 0.00013 1.93894 A34 1.87359 -0.00001 -0.00001 -0.00002 -0.00003 1.87356 A35 1.87682 -0.00001 -0.00001 -0.00001 -0.00002 1.87680 A36 1.87825 -0.00001 0.00001 -0.00006 -0.00005 1.87820 A37 1.95718 0.00001 -0.00001 0.00005 0.00004 1.95723 A38 1.93432 -0.00001 0.00007 -0.00005 0.00003 1.93434 A39 1.93657 0.00002 -0.00013 0.00023 0.00010 1.93667 A40 1.87952 0.00000 0.00002 -0.00011 -0.00009 1.87942 A41 1.87579 -0.00002 0.00004 -0.00006 -0.00001 1.87577 A42 1.87717 -0.00001 0.00000 -0.00007 -0.00007 1.87710 D1 -3.14060 0.00000 -0.00021 0.00012 -0.00009 -3.14068 D2 -1.01739 -0.00001 -0.00023 -0.00027 -0.00050 -1.01788 D3 1.00033 0.00000 -0.00028 -0.00015 -0.00043 0.99990 D4 -1.04272 0.00000 -0.00021 0.00017 -0.00004 -1.04276 D5 1.08049 -0.00001 -0.00023 -0.00023 -0.00045 1.08004 D6 3.09821 0.00000 -0.00028 -0.00011 -0.00038 3.09783 D7 1.04670 0.00001 -0.00022 0.00030 0.00009 1.04678 D8 -3.11328 0.00000 -0.00023 -0.00009 -0.00032 -3.11360 D9 -1.09556 0.00000 -0.00028 0.00002 -0.00026 -1.09581 D10 3.07514 0.00001 0.00045 0.00244 0.00290 3.07803 D11 -1.05259 0.00001 0.00058 0.00247 0.00305 -1.04954 D12 0.94926 0.00001 0.00046 0.00272 0.00318 0.95244 D13 0.94947 0.00001 0.00041 0.00269 0.00311 0.95258 D14 3.10492 0.00000 0.00054 0.00272 0.00326 3.10819 D15 -1.17641 0.00001 0.00042 0.00297 0.00339 -1.17302 D16 -1.07854 0.00001 0.00041 0.00280 0.00321 -1.07533 D17 1.07692 0.00001 0.00054 0.00282 0.00336 1.08028 D18 3.07877 0.00001 0.00041 0.00307 0.00349 3.08225 D19 1.15415 0.00002 -0.00043 0.00367 0.00324 1.15739 D20 -2.94870 0.00004 -0.00049 0.00399 0.00350 -2.94519 D21 -0.90562 0.00000 -0.00057 0.00360 0.00304 -0.90258 D22 -1.00366 -0.00001 -0.00059 0.00343 0.00284 -1.00082 D23 1.17668 0.00001 -0.00065 0.00375 0.00310 1.17978 D24 -3.06343 -0.00002 -0.00072 0.00336 0.00263 -3.06079 D25 -3.00464 0.00000 -0.00058 0.00335 0.00277 -3.00186 D26 -0.82430 0.00002 -0.00064 0.00367 0.00304 -0.82126 D27 1.21878 -0.00002 -0.00071 0.00328 0.00257 1.22135 D28 -3.02978 0.00001 0.00042 0.00294 0.00336 -3.02642 D29 -0.90455 0.00000 0.00035 0.00305 0.00339 -0.90116 D30 1.10627 0.00000 0.00033 0.00312 0.00345 1.10972 D31 1.09145 0.00002 0.00053 0.00259 0.00312 1.09457 D32 -3.06650 0.00001 0.00046 0.00270 0.00315 -3.06335 D33 -1.05569 0.00001 0.00045 0.00277 0.00321 -1.05247 D34 -0.97025 0.00002 0.00055 0.00265 0.00321 -0.96704 D35 1.15498 0.00000 0.00048 0.00276 0.00324 1.15822 D36 -3.11739 0.00000 0.00047 0.00283 0.00330 -3.11409 D37 3.06843 -0.00002 0.00020 0.00055 0.00075 3.06919 D38 -1.11373 -0.00002 0.00027 0.00041 0.00069 -1.11305 D39 0.97060 -0.00002 0.00024 0.00044 0.00068 0.97128 D40 -1.03241 0.00000 0.00028 0.00071 0.00099 -1.03143 D41 1.06861 0.00000 0.00035 0.00057 0.00092 1.06953 D42 -3.13024 0.00000 0.00032 0.00059 0.00091 -3.12934 D43 1.02749 0.00002 0.00027 0.00097 0.00124 1.02873 D44 3.12851 0.00002 0.00034 0.00083 0.00117 3.12968 D45 -1.07035 0.00002 0.00030 0.00086 0.00116 -1.06918 D46 3.06751 0.00000 -0.00017 0.00057 0.00040 3.06790 D47 -1.12130 -0.00001 -0.00019 0.00053 0.00033 -1.12097 D48 0.98180 0.00000 -0.00020 0.00064 0.00044 0.98225 D49 0.93380 -0.00001 -0.00020 0.00047 0.00027 0.93407 D50 3.02818 -0.00001 -0.00022 0.00043 0.00020 3.02839 D51 -1.15190 -0.00001 -0.00023 0.00054 0.00032 -1.15159 D52 -1.07562 0.00001 -0.00011 0.00038 0.00027 -1.07536 D53 1.01876 0.00001 -0.00013 0.00033 0.00020 1.01896 D54 3.12186 0.00001 -0.00013 0.00045 0.00032 3.12218 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.011251 0.001800 NO RMS Displacement 0.003207 0.001200 NO Predicted change in Energy=-4.383314D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040972 0.130242 -0.047733 2 6 0 -0.005926 0.006167 1.479261 3 6 0 1.387606 -0.147592 2.105616 4 6 0 1.428276 -0.190487 3.648382 5 6 0 0.742688 -1.453761 4.210048 6 6 0 0.604011 -1.488118 5.737239 7 1 0 0.044181 -2.374109 6.058287 8 1 0 1.576516 -1.516231 6.240455 9 1 0 0.065296 -0.605504 6.104851 10 1 0 -0.259117 -1.544487 3.772056 11 1 0 1.302994 -2.338960 3.872691 12 6 0 2.880099 -0.063040 4.137742 13 1 0 2.944882 -0.016116 5.229797 14 1 0 3.481218 -0.919654 3.804386 15 1 0 3.349615 0.844838 3.740756 16 1 0 0.870425 0.684749 4.020011 17 1 0 1.866856 -1.056287 1.708633 18 1 0 2.011558 0.692099 1.765549 19 1 0 -0.495390 0.894945 1.903035 20 1 0 -0.639923 -0.848271 1.748258 21 1 0 -0.963845 0.239735 -0.471715 22 1 0 0.630621 1.001820 -0.358055 23 1 0 0.499355 -0.756436 -0.503087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532744 0.000000 3 C 2.554902 1.535544 0.000000 4 C 3.960902 2.607814 1.543898 0.000000 5 C 4.596757 3.185751 2.559421 1.543166 0.000000 6 C 6.033407 4.553601 3.949648 2.593565 1.533859 7 H 6.599641 5.160979 4.731362 3.534341 2.179665 8 H 6.679077 5.243165 4.359559 2.915203 2.195842 9 H 6.196467 4.666400 4.236988 2.839751 2.183730 10 H 4.181573 2.779485 2.727643 2.167004 1.097125 11 H 4.802018 3.597416 2.816347 2.163781 1.100604 12 C 5.061245 3.924468 2.522740 1.537370 2.551050 13 H 6.025482 4.772241 3.493265 2.198038 2.820703 14 H 5.270331 4.292263 2.804480 2.184169 2.819464 15 H 5.080395 4.132480 2.740087 2.184485 3.507115 16 H 4.188319 2.771981 2.150623 1.102426 2.150734 17 H 2.797592 2.165348 1.101364 2.169007 2.771068 18 H 2.736217 2.150048 1.100018 2.159684 3.491464 19 H 2.162857 1.099584 2.161851 2.815118 3.517324 20 H 2.155618 1.097440 2.174749 2.884545 2.887671 21 H 1.096088 2.185972 3.510268 4.783569 5.262993 22 H 1.097103 2.184548 2.822029 4.255513 5.187486 23 H 1.097114 2.183249 2.822235 4.291607 4.770652 6 7 8 9 10 6 C 0.000000 7 H 1.096113 0.000000 8 H 1.095345 1.765557 0.000000 9 H 1.097433 1.769344 1.769631 0.000000 10 H 2.147118 2.450942 3.076254 2.535521 0.000000 11 H 2.165421 2.522434 2.521508 3.085336 1.755422 12 C 3.125670 4.131823 2.869232 3.476621 3.490428 13 H 2.811398 3.828915 2.268082 3.066775 3.837517 14 H 3.512462 4.359900 3.149321 4.130296 3.792304 15 H 4.119098 5.163184 3.868723 4.298742 4.328141 16 H 2.782300 3.767474 3.205190 2.580608 2.511343 17 H 4.243928 4.896763 4.564346 4.772374 3.002635 18 H 4.744349 5.630258 5.009068 4.929629 3.766212 19 H 4.646374 5.314506 5.377710 4.496773 3.082189 20 H 4.227144 4.623043 5.053573 4.419974 2.173818 21 H 6.632855 7.105577 7.388509 6.710051 4.657218 22 H 6.584308 7.273944 7.125702 6.683729 4.932862 23 H 6.283946 6.773159 6.871165 6.623898 4.412839 11 12 13 14 15 11 H 0.000000 12 C 2.781605 0.000000 13 H 3.151688 1.094981 0.000000 14 H 2.600722 1.098297 1.770828 0.000000 15 H 3.787167 1.096488 1.767001 1.770536 0.000000 16 H 3.058044 2.147518 2.501632 3.071944 2.499999 17 H 2.578049 2.813143 3.826577 2.648965 3.153153 18 H 3.758913 2.636645 3.657004 2.985716 2.390642 19 H 4.191882 4.159997 4.871637 4.766688 4.261901 20 H 3.241959 4.326289 5.066007 4.606144 4.770019 21 H 5.537337 6.009548 6.917431 6.275971 6.059456 22 H 5.432505 5.138703 6.133196 5.398507 4.921161 23 H 4.722039 5.261752 6.276514 5.241418 5.357076 16 17 18 19 20 16 H 0.000000 17 H 3.060482 0.000000 18 H 2.526824 1.755287 0.000000 19 H 2.528087 3.070066 2.518896 0.000000 20 H 3.129244 2.515707 3.066495 1.756032 0.000000 21 H 4.872186 3.800850 3.750068 2.507626 2.493384 22 H 4.396078 3.167851 2.551981 2.528211 3.077934 23 H 4.761631 2.617570 3.087348 3.083180 2.524865 21 22 23 21 H 0.000000 22 H 1.770880 0.000000 23 H 1.770395 1.769104 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.277213 -0.274265 0.095108 2 6 0 1.819659 -0.539414 -0.298007 3 6 0 0.868491 0.574935 0.161775 4 6 0 -0.604619 0.421313 -0.274080 5 6 0 -1.280210 -0.796761 0.390173 6 6 0 -2.694893 -1.105854 -0.115652 7 1 0 -3.081706 -2.022886 0.343576 8 1 0 -3.401777 -0.301651 0.115329 9 1 0 -2.702255 -1.252230 -1.203254 10 1 0 -0.656728 -1.685365 0.230997 11 1 0 -1.306992 -0.635495 1.478569 12 6 0 -1.372203 1.723539 0.006146 13 1 0 -2.404605 1.680158 -0.356134 14 1 0 -1.405318 1.933200 1.083737 15 1 0 -0.887564 2.577387 -0.482069 16 1 0 -0.613105 0.254169 -1.363728 17 1 0 0.911029 0.660083 1.259018 18 1 0 1.247105 1.531779 -0.226993 19 1 0 1.749437 -0.645231 -1.390233 20 1 0 1.506756 -1.503669 0.122327 21 1 0 3.936676 -1.081442 -0.243982 22 1 0 3.643502 0.662149 -0.343750 23 1 0 3.384917 -0.191911 1.183812 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993342 1.2137601 1.0157194 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 260 primitive gaussians, 137 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2329897179 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 137 RedAO= T EigKep= 3.34D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "/scratch/webmo-13362/379073/Gau-29584.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000062 0.000065 0.000014 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -276.396582678 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0105 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012767 -0.000017667 0.000010965 2 6 0.000033549 0.000028858 0.000016594 3 6 -0.000021021 -0.000005322 0.000002483 4 6 -0.000036427 0.000005337 -0.000015425 5 6 0.000053026 0.000001142 -0.000012923 6 6 -0.000013241 0.000001158 0.000002542 7 1 0.000002747 -0.000013554 0.000017386 8 1 -0.000006351 -0.000001530 -0.000009633 9 1 0.000003830 -0.000006992 -0.000003663 10 1 -0.000001199 -0.000001695 0.000001219 11 1 -0.000005695 -0.000002279 -0.000003646 12 6 -0.000001671 -0.000002735 -0.000020931 13 1 0.000003267 0.000000932 0.000000560 14 1 0.000004713 -0.000005001 -0.000007163 15 1 0.000002033 -0.000004649 0.000013477 16 1 -0.000009710 0.000008210 0.000004567 17 1 -0.000003888 -0.000004763 -0.000007143 18 1 -0.000000664 0.000010870 0.000000786 19 1 -0.000004015 0.000001424 0.000006023 20 1 0.000001070 -0.000003027 0.000005753 21 1 -0.000006716 0.000009714 -0.000001721 22 1 -0.000003810 -0.000003006 0.000006245 23 1 -0.000002595 0.000004574 -0.000006351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053026 RMS 0.000012249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048502 RMS 0.000008029 Search for a local minimum. Step number 7 out of a maximum of 128 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 2 4 5 6 7 DE= -4.98D-07 DEPred=-4.38D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.68D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 0 0 Eigenvalues --- 0.00105 0.00268 0.00298 0.00318 0.00346 Eigenvalues --- 0.00392 0.03234 0.03397 0.03481 0.03669 Eigenvalues --- 0.04623 0.04725 0.04780 0.05007 0.05227 Eigenvalues --- 0.05355 0.05395 0.05442 0.05471 0.05491 Eigenvalues --- 0.05564 0.08284 0.08786 0.08920 0.11911 Eigenvalues --- 0.12473 0.12518 0.15652 0.15891 0.15960 Eigenvalues --- 0.16000 0.16000 0.16002 0.16020 0.16066 Eigenvalues --- 0.16159 0.16966 0.18642 0.20148 0.22506 Eigenvalues --- 0.24046 0.28585 0.29016 0.29090 0.29258 Eigenvalues --- 0.30441 0.31882 0.33474 0.33554 0.33658 Eigenvalues --- 0.33713 0.33748 0.33871 0.33946 0.33977 Eigenvalues --- 0.34006 0.34027 0.34117 0.34157 0.34211 Eigenvalues --- 0.34344 0.35007 0.36078 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.33022008D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.43494 -0.39300 -0.04341 0.00402 -0.00256 Iteration 1 RMS(Cart)= 0.00352492 RMS(Int)= 0.00000661 Iteration 2 RMS(Cart)= 0.00000861 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89647 -0.00001 -0.00009 -0.00003 -0.00012 2.89635 R2 2.07131 0.00001 0.00000 0.00002 0.00002 2.07132 R3 2.07322 -0.00001 0.00001 -0.00002 -0.00001 2.07321 R4 2.07325 0.00000 0.00001 0.00001 0.00002 2.07327 R5 2.90176 -0.00005 0.00017 -0.00019 -0.00002 2.90173 R6 2.07791 0.00000 -0.00002 0.00001 0.00000 2.07791 R7 2.07386 0.00000 -0.00003 0.00001 -0.00002 2.07384 R8 2.91755 -0.00003 0.00014 -0.00007 0.00007 2.91761 R9 2.08128 0.00001 -0.00006 0.00003 -0.00003 2.08125 R10 2.07873 0.00001 -0.00002 0.00001 -0.00001 2.07873 R11 2.91616 -0.00001 0.00016 -0.00006 0.00010 2.91626 R12 2.90521 0.00000 -0.00010 -0.00002 -0.00011 2.90509 R13 2.08328 0.00001 -0.00004 0.00005 0.00001 2.08329 R14 2.89857 0.00001 -0.00006 0.00004 -0.00001 2.89856 R15 2.07327 0.00000 -0.00005 0.00000 -0.00004 2.07322 R16 2.07984 0.00000 0.00001 -0.00001 -0.00001 2.07984 R17 2.07135 0.00001 -0.00001 0.00004 0.00003 2.07139 R18 2.06990 -0.00001 0.00002 -0.00003 -0.00001 2.06989 R19 2.07385 0.00000 0.00000 -0.00002 -0.00001 2.07383 R20 2.06921 0.00000 0.00000 0.00001 0.00002 2.06923 R21 2.07548 0.00001 -0.00002 0.00004 0.00002 2.07550 R22 2.07206 -0.00001 0.00002 -0.00003 -0.00001 2.07206 A1 1.94486 0.00000 -0.00010 0.00002 -0.00008 1.94478 A2 1.94180 -0.00001 0.00016 -0.00006 0.00010 1.94189 A3 1.93998 0.00001 0.00000 0.00010 0.00010 1.94008 A4 1.87962 0.00000 -0.00001 -0.00003 -0.00004 1.87957 A5 1.87885 0.00000 -0.00003 0.00001 -0.00002 1.87883 A6 1.87560 0.00000 -0.00003 -0.00003 -0.00006 1.87554 A7 1.96786 -0.00002 0.00016 -0.00006 0.00010 1.96796 A8 1.90937 0.00001 -0.00004 0.00018 0.00014 1.90950 A9 1.90170 0.00000 0.00004 -0.00006 -0.00002 1.90168 A10 1.90466 0.00000 -0.00025 -0.00002 -0.00027 1.90440 A11 1.92446 0.00000 0.00006 -0.00004 0.00002 1.92448 A12 1.85218 0.00000 0.00003 0.00000 0.00003 1.85221 A13 2.02005 -0.00001 -0.00009 -0.00016 -0.00025 2.01980 A14 1.90762 0.00000 0.00018 0.00001 0.00019 1.90780 A15 1.88833 0.00000 -0.00012 -0.00006 -0.00019 1.88814 A16 1.90265 0.00000 -0.00004 0.00004 0.00000 1.90266 A17 1.89145 0.00001 0.00002 0.00013 0.00015 1.89160 A18 1.84580 0.00000 0.00006 0.00006 0.00012 1.84592 A19 1.95492 0.00001 -0.00005 -0.00008 -0.00013 1.95479 A20 1.91840 -0.00001 0.00011 -0.00012 -0.00001 1.91840 A21 1.87703 0.00000 -0.00012 0.00017 0.00006 1.87708 A22 1.95148 -0.00001 0.00004 -0.00026 -0.00021 1.95127 A23 1.87802 0.00000 0.00011 0.00011 0.00023 1.87825 A24 1.88047 0.00001 -0.00011 0.00020 0.00009 1.88056 A25 2.00522 0.00000 -0.00002 -0.00001 -0.00003 2.00519 A26 1.90505 0.00000 0.00006 0.00000 0.00007 1.90512 A27 1.89723 0.00000 -0.00009 0.00001 -0.00009 1.89715 A28 1.88923 -0.00001 0.00005 -0.00007 -0.00002 1.88920 A29 1.91049 0.00000 -0.00003 0.00009 0.00006 1.91055 A30 1.85041 0.00000 0.00004 -0.00002 0.00002 1.85043 A31 1.93468 0.00002 -0.00011 0.00022 0.00011 1.93479 A32 1.95813 -0.00001 0.00007 -0.00012 -0.00004 1.95809 A33 1.93894 -0.00001 0.00007 -0.00004 0.00002 1.93896 A34 1.87356 -0.00001 0.00000 -0.00005 -0.00004 1.87351 A35 1.87680 -0.00001 -0.00001 0.00002 0.00001 1.87681 A36 1.87820 0.00000 -0.00003 -0.00003 -0.00006 1.87814 A37 1.95723 0.00000 0.00002 -0.00002 -0.00001 1.95722 A38 1.93434 0.00000 0.00003 0.00004 0.00006 1.93441 A39 1.93667 0.00001 0.00003 0.00005 0.00008 1.93676 A40 1.87942 0.00000 -0.00006 0.00000 -0.00006 1.87936 A41 1.87577 -0.00001 0.00001 -0.00006 -0.00005 1.87572 A42 1.87710 0.00000 -0.00004 0.00000 -0.00004 1.87706 D1 -3.14068 0.00000 -0.00006 0.00068 0.00062 -3.14006 D2 -1.01788 0.00000 -0.00030 0.00074 0.00045 -1.01744 D3 0.99990 0.00001 -0.00026 0.00081 0.00055 1.00045 D4 -1.04276 0.00000 -0.00002 0.00060 0.00058 -1.04218 D5 1.08004 0.00000 -0.00027 0.00067 0.00040 1.08044 D6 3.09783 0.00000 -0.00023 0.00073 0.00050 3.09833 D7 1.04678 0.00000 0.00004 0.00059 0.00063 1.04742 D8 -3.11360 0.00000 -0.00020 0.00066 0.00046 -3.11314 D9 -1.09581 0.00000 -0.00016 0.00072 0.00056 -1.09526 D10 3.07803 0.00001 0.00120 0.00217 0.00337 3.08140 D11 -1.04954 0.00001 0.00123 0.00211 0.00335 -1.04620 D12 0.95244 0.00001 0.00133 0.00216 0.00349 0.95592 D13 0.95258 0.00000 0.00133 0.00199 0.00331 0.95589 D14 3.10819 0.00000 0.00136 0.00193 0.00329 3.11148 D15 -1.17302 0.00000 0.00145 0.00198 0.00343 -1.16959 D16 -1.07533 0.00000 0.00140 0.00202 0.00342 -1.07191 D17 1.08028 0.00000 0.00143 0.00197 0.00340 1.08368 D18 3.08225 0.00000 0.00153 0.00201 0.00354 3.08579 D19 1.15739 0.00001 0.00165 0.00231 0.00396 1.16134 D20 -2.94519 0.00000 0.00175 0.00183 0.00358 -2.94161 D21 -0.90258 0.00000 0.00161 0.00211 0.00372 -0.89887 D22 -1.00082 0.00001 0.00150 0.00238 0.00388 -0.99694 D23 1.17978 0.00000 0.00161 0.00190 0.00351 1.18329 D24 -3.06079 0.00001 0.00147 0.00217 0.00364 -3.05715 D25 -3.00186 0.00001 0.00144 0.00221 0.00366 -2.99821 D26 -0.82126 -0.00001 0.00155 0.00173 0.00328 -0.81798 D27 1.22135 0.00000 0.00141 0.00201 0.00342 1.22477 D28 -3.02642 0.00000 0.00130 0.00123 0.00253 -3.02389 D29 -0.90116 -0.00001 0.00140 0.00113 0.00253 -0.89863 D30 1.10972 -0.00001 0.00143 0.00111 0.00254 1.11226 D31 1.09457 0.00001 0.00116 0.00164 0.00280 1.09736 D32 -3.06335 0.00001 0.00126 0.00154 0.00279 -3.06056 D33 -1.05247 0.00001 0.00129 0.00152 0.00281 -1.04967 D34 -0.96704 0.00001 0.00120 0.00146 0.00267 -0.96438 D35 1.15822 0.00000 0.00130 0.00136 0.00266 1.16089 D36 -3.11409 0.00000 0.00133 0.00135 0.00268 -3.11141 D37 3.06919 0.00000 0.00058 0.00145 0.00203 3.07122 D38 -1.11305 0.00000 0.00054 0.00146 0.00199 -1.11105 D39 0.97128 0.00000 0.00053 0.00151 0.00204 0.97332 D40 -1.03143 0.00000 0.00063 0.00107 0.00171 -1.02972 D41 1.06953 0.00000 0.00059 0.00108 0.00167 1.07120 D42 -3.12934 0.00000 0.00058 0.00113 0.00172 -3.12762 D43 1.02873 0.00000 0.00072 0.00119 0.00192 1.03064 D44 3.12968 0.00000 0.00068 0.00120 0.00188 3.13156 D45 -1.06918 0.00000 0.00068 0.00125 0.00192 -1.06726 D46 3.06790 0.00000 0.00031 0.00081 0.00111 3.06901 D47 -1.12097 0.00000 0.00028 0.00082 0.00111 -1.11986 D48 0.98225 0.00000 0.00034 0.00067 0.00102 0.98326 D49 0.93407 0.00000 0.00020 0.00087 0.00107 0.93513 D50 3.02839 0.00000 0.00017 0.00089 0.00106 3.02944 D51 -1.15159 0.00000 0.00024 0.00073 0.00097 -1.15062 D52 -1.07536 0.00001 0.00014 0.00088 0.00102 -1.07433 D53 1.01896 0.00001 0.00012 0.00090 0.00101 1.01998 D54 3.12218 0.00000 0.00018 0.00074 0.00092 3.12310 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.012721 0.001800 NO RMS Displacement 0.003526 0.001200 NO Predicted change in Energy=-2.044340D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040295 0.129094 -0.047416 2 6 0 -0.005769 0.009612 1.479907 3 6 0 1.387622 -0.147728 2.105658 4 6 0 1.428444 -0.190938 3.648448 5 6 0 0.744655 -1.455441 4.209685 6 6 0 0.602915 -1.488907 5.736607 7 1 0 0.045495 -2.376527 6.057413 8 1 0 1.574476 -1.513201 6.241828 9 1 0 0.060469 -0.607803 6.102326 10 1 0 -0.256013 -1.548929 3.769735 11 1 0 1.307816 -2.339513 3.874138 12 6 0 2.880110 -0.062051 4.137707 13 1 0 2.945075 -0.017363 5.229853 14 1 0 3.482669 -0.916911 3.802427 15 1 0 3.348039 0.847466 3.742611 16 1 0 0.869569 0.683521 4.020380 17 1 0 1.864589 -1.057514 1.708469 18 1 0 2.013331 0.690595 1.765458 19 1 0 -0.491252 0.901519 1.901679 20 1 0 -0.642890 -0.841539 1.751884 21 1 0 -0.964450 0.241874 -0.470732 22 1 0 0.633505 0.997125 -0.360863 23 1 0 0.494265 -0.760901 -0.500740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532682 0.000000 3 C 2.554926 1.535532 0.000000 4 C 3.960907 2.607634 1.543935 0.000000 5 C 4.596715 3.187665 2.559385 1.543219 0.000000 6 C 6.032362 4.553630 3.949471 2.593575 1.533852 7 H 6.599023 5.162349 4.731302 3.534467 2.179753 8 H 6.678729 5.243283 4.359740 2.914674 2.195801 9 H 6.193767 4.663941 4.236315 2.840185 2.183733 10 H 4.180215 2.781183 2.726546 2.167082 1.097102 11 H 4.804083 3.602254 2.817412 2.163761 1.100602 12 C 5.061259 3.923944 2.522714 1.537310 2.550860 13 H 6.025676 4.771824 3.493316 2.197986 2.819692 14 H 5.269284 4.292055 2.803549 2.184167 2.820034 15 H 5.081489 4.131568 2.741032 2.184489 3.507014 16 H 4.188322 2.770265 2.150700 1.102430 2.150953 17 H 2.796287 2.165465 1.101348 2.169031 2.769238 18 H 2.737638 2.149894 1.100014 2.159825 3.491312 19 H 2.162903 1.099583 2.161642 2.816007 3.522730 20 H 2.155540 1.097430 2.174744 2.882822 2.888416 21 H 1.096097 2.185866 3.510245 4.783400 5.263861 22 H 1.097098 2.184557 2.821898 4.256524 5.188193 23 H 1.097125 2.183274 2.822654 4.291073 4.767933 6 7 8 9 10 6 C 0.000000 7 H 1.096130 0.000000 8 H 1.095340 1.765538 0.000000 9 H 1.097425 1.769357 1.769583 0.000000 10 H 2.147078 2.451387 3.076233 2.535125 0.000000 11 H 2.165457 2.522204 2.521875 3.085371 1.755416 12 C 3.126983 4.132446 2.870163 3.479648 3.490198 13 H 2.812110 3.828587 2.267193 3.070958 3.837266 14 H 3.515852 4.362294 3.153956 4.134796 3.791867 15 H 4.119511 5.163258 3.868379 4.300486 4.328121 16 H 2.781364 3.767293 3.202704 2.580051 2.512686 17 H 4.243090 4.895121 4.565430 4.771066 2.997875 18 H 4.744421 5.630319 5.008712 4.930308 3.765968 19 H 4.649518 5.320132 5.379126 4.497542 3.090253 20 H 4.224823 4.622515 5.052468 4.413127 2.172969 21 H 6.631990 7.105821 7.388159 6.706527 4.657297 22 H 6.584864 7.274720 7.126197 6.684084 4.933099 23 H 6.280628 6.769122 6.869863 6.619070 4.406910 11 12 13 14 15 11 H 0.000000 12 C 2.780002 0.000000 13 H 3.148168 1.094989 0.000000 14 H 2.599793 1.098306 1.770802 0.000000 15 H 3.786376 1.096485 1.766975 1.770516 0.000000 16 H 3.058133 2.147538 2.502357 3.071998 2.499369 17 H 2.577525 2.814859 3.827468 2.650021 3.157104 18 H 3.758435 2.635403 3.656691 2.981991 2.390646 19 H 4.198991 4.158651 4.871287 4.765667 4.258182 20 H 3.248560 4.325655 5.064488 4.607672 4.768988 21 H 5.541178 6.009220 6.917244 6.275312 6.059419 22 H 5.433515 5.138699 6.134220 5.395762 4.922356 23 H 4.721592 5.262684 6.276864 5.241387 5.360680 16 17 18 19 20 16 H 0.000000 17 H 3.060424 0.000000 18 H 2.528421 1.755351 0.000000 19 H 2.527499 3.070037 2.517138 0.000000 20 H 3.124006 2.517138 3.066453 1.756042 0.000000 21 H 4.871218 3.800104 3.750877 2.507465 2.493433 22 H 4.398791 3.165319 2.553257 2.528500 3.077917 23 H 4.761064 2.616557 3.090316 3.083261 2.524666 21 22 23 21 H 0.000000 22 H 1.770857 0.000000 23 H 1.770398 1.769070 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.276777 -0.275525 0.096428 2 6 0 1.819922 -0.537834 -0.300917 3 6 0 0.868393 0.574766 0.162303 4 6 0 -0.604750 0.421321 -0.273633 5 6 0 -1.280826 -0.795854 0.391897 6 6 0 -2.694210 -1.107080 -0.116221 7 1 0 -3.081872 -2.022783 0.344981 8 1 0 -3.401884 -0.302385 0.110573 9 1 0 -2.699033 -1.256839 -1.203369 10 1 0 -0.656406 -1.684352 0.235995 11 1 0 -1.309959 -0.632143 1.479865 12 6 0 -1.371903 1.723942 0.005607 13 1 0 -2.404890 1.679901 -0.354948 14 1 0 -1.403369 1.935465 1.082892 15 1 0 -0.888151 2.577030 -0.484804 16 1 0 -0.613214 0.253291 -1.363150 17 1 0 0.911132 0.657020 1.259744 18 1 0 1.246496 1.532753 -0.224129 19 1 0 1.751676 -0.638116 -1.393789 20 1 0 1.505624 -1.503964 0.114008 21 1 0 3.936463 -1.081188 -0.245845 22 1 0 3.644438 0.663066 -0.336579 23 1 0 3.382534 -0.199176 1.185772 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3964270 1.2138259 1.0158337 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 260 primitive gaussians, 137 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2277309968 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 137 RedAO= T EigKep= 3.34D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "/scratch/webmo-13362/379073/Gau-29584.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000117 0.000055 0.000003 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -276.396582855 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0105 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003372 -0.000007657 -0.000021053 2 6 0.000054407 0.000017452 0.000038937 3 6 -0.000040344 0.000018919 0.000016551 4 6 -0.000031360 -0.000022551 -0.000038152 5 6 0.000051608 0.000026143 -0.000013100 6 6 -0.000008209 -0.000006850 0.000013636 7 1 0.000005482 -0.000005139 0.000006848 8 1 -0.000000355 -0.000004486 -0.000004539 9 1 0.000001061 -0.000004727 -0.000008609 10 1 -0.000019060 -0.000007424 -0.000007554 11 1 -0.000009768 0.000001384 -0.000002641 12 6 0.000033243 0.000009972 0.000009588 13 1 0.000005979 0.000003111 0.000001161 14 1 -0.000008359 -0.000004350 -0.000007990 15 1 0.000000240 -0.000002948 0.000008758 16 1 -0.000008176 -0.000003728 0.000008987 17 1 -0.000002223 -0.000007947 -0.000009768 18 1 0.000011589 -0.000001131 -0.000002815 19 1 -0.000016263 -0.000007378 -0.000005591 20 1 -0.000009807 -0.000010727 0.000008455 21 1 -0.000000699 0.000009677 -0.000005768 22 1 0.000000791 0.000004523 0.000008548 23 1 -0.000006405 0.000005864 0.000006110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054407 RMS 0.000016222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034962 RMS 0.000008151 Search for a local minimum. Step number 8 out of a maximum of 128 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 2 4 5 6 7 8 DE= -1.77D-07 DEPred=-2.04D-07 R= 8.64D-01 Trust test= 8.64D-01 RLast= 1.82D-02 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 0 0 Eigenvalues --- 0.00071 0.00268 0.00294 0.00317 0.00356 Eigenvalues --- 0.00401 0.03283 0.03404 0.03505 0.03588 Eigenvalues --- 0.04663 0.04736 0.04797 0.04995 0.05255 Eigenvalues --- 0.05354 0.05404 0.05439 0.05488 0.05495 Eigenvalues --- 0.05566 0.08378 0.08788 0.08927 0.12052 Eigenvalues --- 0.12467 0.12565 0.15709 0.15902 0.15961 Eigenvalues --- 0.16000 0.16002 0.16010 0.16024 0.16063 Eigenvalues --- 0.16446 0.16944 0.18844 0.20335 0.22438 Eigenvalues --- 0.24111 0.28631 0.29056 0.29248 0.29282 Eigenvalues --- 0.30434 0.31718 0.33473 0.33537 0.33656 Eigenvalues --- 0.33740 0.33756 0.33880 0.33950 0.33978 Eigenvalues --- 0.34016 0.34029 0.34118 0.34154 0.34210 Eigenvalues --- 0.34370 0.34755 0.36877 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.61261167D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.52220 -0.62617 0.06096 0.04132 0.00169 Iteration 1 RMS(Cart)= 0.00213917 RMS(Int)= 0.00000252 Iteration 2 RMS(Cart)= 0.00000311 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89635 0.00002 -0.00003 0.00005 0.00002 2.89637 R2 2.07132 0.00000 0.00001 0.00000 0.00001 2.07133 R3 2.07321 0.00000 -0.00001 0.00002 0.00001 2.07322 R4 2.07327 -0.00001 0.00001 -0.00002 -0.00002 2.07325 R5 2.90173 -0.00003 -0.00008 0.00000 -0.00008 2.90165 R6 2.07791 0.00000 0.00000 -0.00002 -0.00002 2.07789 R7 2.07384 0.00002 0.00000 0.00005 0.00005 2.07389 R8 2.91761 -0.00003 -0.00003 0.00000 -0.00002 2.91759 R9 2.08125 0.00001 0.00000 0.00001 0.00001 2.08126 R10 2.07873 0.00001 0.00001 0.00000 0.00001 2.07874 R11 2.91626 -0.00002 0.00002 -0.00003 -0.00002 2.91624 R12 2.90509 0.00003 -0.00002 0.00011 0.00009 2.90518 R13 2.08329 0.00000 0.00002 -0.00002 0.00000 2.08329 R14 2.89856 0.00001 0.00002 0.00001 0.00003 2.89858 R15 2.07322 0.00002 -0.00001 0.00007 0.00006 2.07328 R16 2.07984 -0.00001 0.00000 -0.00003 -0.00003 2.07981 R17 2.07139 0.00000 0.00002 -0.00002 0.00001 2.07139 R18 2.06989 0.00000 -0.00002 0.00002 0.00000 2.06989 R19 2.07383 0.00000 -0.00001 -0.00001 -0.00002 2.07382 R20 2.06923 0.00000 0.00000 0.00001 0.00001 2.06924 R21 2.07550 0.00000 0.00001 -0.00002 0.00000 2.07549 R22 2.07206 -0.00001 -0.00001 0.00000 -0.00001 2.07204 A1 1.94478 0.00001 -0.00001 0.00010 0.00009 1.94487 A2 1.94189 -0.00001 -0.00001 -0.00004 -0.00004 1.94185 A3 1.94008 -0.00001 0.00005 -0.00009 -0.00003 1.94004 A4 1.87957 0.00000 -0.00002 -0.00001 -0.00003 1.87955 A5 1.87883 0.00000 0.00000 0.00001 0.00001 1.87884 A6 1.87554 0.00001 -0.00002 0.00002 0.00000 1.87554 A7 1.96796 -0.00002 -0.00002 0.00001 0.00000 1.96796 A8 1.90950 0.00000 0.00009 -0.00010 -0.00001 1.90949 A9 1.90168 0.00001 -0.00002 0.00003 0.00001 1.90169 A10 1.90440 0.00002 -0.00003 0.00008 0.00006 1.90445 A11 1.92448 0.00000 -0.00003 0.00004 0.00002 1.92449 A12 1.85221 -0.00001 0.00001 -0.00008 -0.00008 1.85214 A13 2.01980 0.00000 -0.00007 0.00002 -0.00005 2.01975 A14 1.90780 -0.00001 0.00003 -0.00008 -0.00004 1.90776 A15 1.88814 0.00000 -0.00006 0.00009 0.00003 1.88817 A16 1.90266 0.00000 0.00000 -0.00005 -0.00005 1.90261 A17 1.89160 0.00000 0.00005 0.00010 0.00015 1.89175 A18 1.84592 0.00000 0.00005 -0.00009 -0.00004 1.84589 A19 1.95479 0.00000 -0.00004 -0.00005 -0.00009 1.95470 A20 1.91840 0.00000 -0.00006 0.00013 0.00007 1.91847 A21 1.87708 0.00000 0.00004 0.00003 0.00007 1.87715 A22 1.95127 0.00000 -0.00010 0.00003 -0.00008 1.95120 A23 1.87825 0.00000 0.00010 -0.00010 0.00000 1.87825 A24 1.88056 0.00000 0.00007 -0.00004 0.00003 1.88059 A25 2.00519 0.00000 0.00000 0.00000 0.00000 2.00519 A26 1.90512 0.00000 0.00000 0.00007 0.00007 1.90519 A27 1.89715 0.00000 0.00002 -0.00003 -0.00001 1.89713 A28 1.88920 0.00000 -0.00006 0.00000 -0.00006 1.88915 A29 1.91055 0.00000 0.00005 0.00000 0.00005 1.91060 A30 1.85043 0.00000 -0.00001 -0.00005 -0.00006 1.85037 A31 1.93479 0.00001 0.00011 0.00000 0.00011 1.93490 A32 1.95809 0.00000 -0.00005 0.00003 -0.00001 1.95807 A33 1.93896 -0.00001 -0.00001 -0.00007 -0.00009 1.93888 A34 1.87351 -0.00001 -0.00003 -0.00001 -0.00004 1.87347 A35 1.87681 0.00000 0.00001 0.00001 0.00002 1.87683 A36 1.87814 0.00001 -0.00002 0.00003 0.00001 1.87815 A37 1.95722 0.00001 0.00000 0.00009 0.00008 1.95730 A38 1.93441 -0.00002 0.00000 -0.00014 -0.00013 1.93427 A39 1.93676 0.00001 0.00006 0.00002 0.00008 1.93684 A40 1.87936 0.00001 -0.00001 0.00002 0.00001 1.87937 A41 1.87572 -0.00001 -0.00005 -0.00001 -0.00006 1.87567 A42 1.87706 0.00000 -0.00001 0.00002 0.00001 1.87707 D1 -3.14006 0.00000 0.00037 0.00059 0.00096 -3.13910 D2 -1.01744 0.00001 0.00039 0.00063 0.00102 -1.01641 D3 1.00045 0.00000 0.00044 0.00050 0.00093 1.00138 D4 -1.04218 0.00000 0.00034 0.00063 0.00096 -1.04122 D5 1.08044 0.00001 0.00035 0.00067 0.00102 1.08147 D6 3.09833 0.00000 0.00040 0.00053 0.00093 3.09927 D7 1.04742 0.00000 0.00034 0.00057 0.00091 1.04833 D8 -3.11314 0.00000 0.00036 0.00061 0.00097 -3.11217 D9 -1.09526 0.00000 0.00040 0.00048 0.00088 -1.09437 D10 3.08140 0.00000 0.00141 0.00035 0.00176 3.08316 D11 -1.04620 0.00000 0.00139 0.00023 0.00162 -1.04457 D12 0.95592 0.00000 0.00144 0.00014 0.00158 0.95750 D13 0.95589 0.00000 0.00133 0.00041 0.00174 0.95763 D14 3.11148 0.00000 0.00131 0.00029 0.00160 3.11308 D15 -1.16959 0.00000 0.00136 0.00020 0.00156 -1.16804 D16 -1.07191 0.00000 0.00135 0.00043 0.00179 -1.07012 D17 1.08368 0.00000 0.00133 0.00032 0.00165 1.08533 D18 3.08579 0.00000 0.00138 0.00022 0.00160 3.08740 D19 1.16134 0.00000 0.00163 0.00071 0.00233 1.16368 D20 -2.94161 0.00000 0.00142 0.00080 0.00222 -2.93939 D21 -0.89887 0.00000 0.00150 0.00084 0.00234 -0.89653 D22 -0.99694 0.00000 0.00163 0.00084 0.00247 -0.99447 D23 1.18329 0.00000 0.00143 0.00093 0.00236 1.18564 D24 -3.05715 0.00001 0.00150 0.00097 0.00247 -3.05468 D25 -2.99821 0.00000 0.00154 0.00091 0.00246 -2.99575 D26 -0.81798 0.00000 0.00134 0.00100 0.00234 -0.81564 D27 1.22477 0.00001 0.00142 0.00104 0.00246 1.22723 D28 -3.02389 0.00000 0.00104 0.00068 0.00172 -3.02218 D29 -0.89863 0.00000 0.00096 0.00074 0.00170 -0.89693 D30 1.11226 0.00000 0.00096 0.00070 0.00166 1.11392 D31 1.09736 0.00000 0.00122 0.00053 0.00175 1.09911 D32 -3.06056 0.00000 0.00114 0.00059 0.00173 -3.05883 D33 -1.04967 0.00000 0.00114 0.00055 0.00169 -1.04798 D34 -0.96438 0.00000 0.00113 0.00062 0.00175 -0.96262 D35 1.16089 0.00000 0.00106 0.00068 0.00173 1.16262 D36 -3.11141 0.00000 0.00105 0.00064 0.00169 -3.10971 D37 3.07122 0.00000 0.00071 0.00035 0.00107 3.07228 D38 -1.11105 0.00000 0.00070 0.00034 0.00104 -1.11001 D39 0.97332 0.00000 0.00074 0.00029 0.00103 0.97434 D40 -1.02972 0.00000 0.00055 0.00040 0.00095 -1.02877 D41 1.07120 0.00000 0.00054 0.00038 0.00092 1.07212 D42 -3.12762 0.00000 0.00057 0.00034 0.00091 -3.12671 D43 1.03064 0.00000 0.00065 0.00027 0.00093 1.03157 D44 3.13156 0.00000 0.00064 0.00026 0.00090 3.13246 D45 -1.06726 0.00000 0.00067 0.00021 0.00089 -1.06637 D46 3.06901 0.00000 0.00044 0.00032 0.00076 3.06977 D47 -1.11986 0.00000 0.00044 0.00033 0.00077 -1.11909 D48 0.98326 0.00000 0.00037 0.00035 0.00072 0.98398 D49 0.93513 0.00000 0.00048 0.00022 0.00071 0.93584 D50 3.02944 0.00000 0.00049 0.00024 0.00072 3.03017 D51 -1.15062 0.00000 0.00041 0.00025 0.00067 -1.14995 D52 -1.07433 0.00000 0.00050 0.00028 0.00078 -1.07355 D53 1.01998 0.00000 0.00050 0.00029 0.00080 1.02077 D54 3.12310 0.00000 0.00043 0.00031 0.00074 3.12384 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.007041 0.001800 NO RMS Displacement 0.002139 0.001200 NO Predicted change in Energy=-5.960448D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039912 0.128590 -0.047210 2 6 0 -0.005759 0.011530 1.480324 3 6 0 1.387516 -0.147892 2.105701 4 6 0 1.428578 -0.191272 3.648469 5 6 0 0.745936 -1.456478 4.209494 6 6 0 0.602228 -1.489326 5.736259 7 1 0 0.046382 -2.377965 6.056979 8 1 0 1.573172 -1.511113 6.242778 9 1 0 0.057350 -0.609172 6.100623 10 1 0 -0.254058 -1.551752 3.768318 11 1 0 1.310822 -2.339875 3.875123 12 6 0 2.880222 -0.061354 4.137666 13 1 0 2.945400 -0.017839 5.229854 14 1 0 3.483537 -0.915238 3.801268 15 1 0 3.347180 0.849078 3.743550 16 1 0 0.869003 0.682627 4.020664 17 1 0 1.862962 -1.058436 1.708403 18 1 0 2.014453 0.689427 1.765276 19 1 0 -0.489168 0.905103 1.900922 20 1 0 -0.644656 -0.837814 1.753886 21 1 0 -0.964651 0.243899 -0.470291 22 1 0 0.635698 0.994298 -0.362205 23 1 0 0.490906 -0.763487 -0.499389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532693 0.000000 3 C 2.554898 1.535489 0.000000 4 C 3.960902 2.607547 1.543923 0.000000 5 C 4.596786 3.188803 2.559290 1.543209 0.000000 6 C 6.031779 4.553592 3.949312 2.593581 1.533865 7 H 6.598786 5.163155 4.731222 3.534546 2.179843 8 H 6.678583 5.243323 4.359845 2.914332 2.195803 9 H 6.191966 4.662233 4.235743 2.840417 2.183678 10 H 4.179500 2.782161 2.725781 2.167148 1.097133 11 H 4.805541 3.605212 2.818071 2.163731 1.100586 12 C 5.061287 3.923731 2.522804 1.537356 2.550824 13 H 6.025836 4.771706 3.493458 2.198092 2.819301 14 H 5.268673 4.291954 2.803047 2.184109 2.820292 15 H 5.082026 4.131087 2.741675 2.184583 3.507016 16 H 4.188310 2.769279 2.150744 1.102431 2.150947 17 H 2.795482 2.165402 1.101356 2.168990 2.767967 18 H 2.738331 2.149884 1.100020 2.159929 3.491167 19 H 2.162895 1.099572 2.161637 2.816684 3.525911 20 H 2.155578 1.097457 2.174739 2.881971 2.889032 21 H 1.096103 2.185948 3.510260 4.783419 5.264768 22 H 1.097102 2.184540 2.821417 4.256729 5.188342 23 H 1.097116 2.183253 2.823006 4.290849 4.766430 6 7 8 9 10 6 C 0.000000 7 H 1.096133 0.000000 8 H 1.095339 1.765515 0.000000 9 H 1.097417 1.769366 1.769582 0.000000 10 H 2.147071 2.451705 3.076260 2.534774 0.000000 11 H 2.165494 2.522054 2.522194 3.085348 1.755390 12 C 3.127915 4.132928 2.870832 3.481653 3.490188 13 H 2.812859 3.828660 2.266913 3.073881 3.837383 14 H 3.517912 4.363695 3.156824 4.137568 3.791550 15 H 4.119925 5.163432 3.868301 4.301775 4.328223 16 H 2.780614 3.767029 3.200960 2.579487 2.513443 17 H 4.242492 4.894000 4.566120 4.770081 2.994726 18 H 4.744475 5.630356 5.008506 4.930704 3.765794 19 H 4.651262 5.323359 5.379875 4.497688 3.094928 20 H 4.223563 4.622359 5.051955 4.408992 2.172605 21 H 6.631775 7.106448 7.388228 6.704411 4.657801 22 H 6.584890 7.274983 7.126132 6.683842 4.933078 23 H 6.278737 6.766838 6.869284 6.616037 4.403369 11 12 13 14 15 11 H 0.000000 12 C 2.779136 0.000000 13 H 3.146266 1.094996 0.000000 14 H 2.599179 1.098304 1.770812 0.000000 15 H 3.785959 1.096478 1.766938 1.770519 0.000000 16 H 3.058088 2.147603 2.502842 3.071986 2.499172 17 H 2.577134 2.816080 3.828202 2.650821 3.159642 18 H 3.758087 2.634665 3.656526 2.979668 2.390652 19 H 4.203250 4.158106 4.871331 4.765222 4.256288 20 H 3.252650 4.325513 5.063913 4.608660 4.768556 21 H 5.544032 6.009117 6.917272 6.275046 6.059256 22 H 5.433917 5.138203 6.134352 5.393610 4.922443 23 H 4.721612 5.263468 6.277321 5.241614 5.362947 16 17 18 19 20 16 H 0.000000 17 H 3.060360 0.000000 18 H 2.529600 1.755337 0.000000 19 H 2.527336 3.070026 2.516553 0.000000 20 H 3.121087 2.517716 3.066506 1.756005 0.000000 21 H 4.870672 3.799760 3.751176 2.507175 2.493885 22 H 4.400126 3.163433 2.553447 2.528839 3.077951 23 H 4.760786 2.616081 3.092065 3.083218 2.524337 21 22 23 21 H 0.000000 22 H 1.770847 0.000000 23 H 1.770401 1.769065 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.276548 -0.276161 0.097091 2 6 0 1.820050 -0.537020 -0.302552 3 6 0 0.868325 0.574529 0.162643 4 6 0 -0.604828 0.421319 -0.273299 5 6 0 -1.281241 -0.795241 0.392991 6 6 0 -2.693795 -1.107843 -0.116630 7 1 0 -3.082057 -2.022658 0.345834 8 1 0 -3.401974 -0.302820 0.107397 9 1 0 -2.696844 -1.259817 -1.203469 10 1 0 -0.656234 -1.683731 0.239198 11 1 0 -1.311881 -0.630048 1.480678 12 6 0 -1.371709 1.724311 0.005209 13 1 0 -2.405015 1.680030 -0.354421 14 1 0 -1.402222 1.936834 1.082323 15 1 0 -0.888360 2.576914 -0.486428 16 1 0 -0.613351 0.252616 -1.362712 17 1 0 0.911174 0.654882 1.260227 18 1 0 1.246170 1.533292 -0.222130 19 1 0 1.752993 -0.634375 -1.395751 20 1 0 1.505048 -1.504230 0.109383 21 1 0 3.936633 -1.080534 -0.247456 22 1 0 3.644569 0.664006 -0.332186 23 1 0 3.381252 -0.203723 1.186795 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3945133 1.2138638 1.0158881 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 260 primitive gaussians, 137 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2227883005 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 137 RedAO= T EigKep= 3.34D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "/scratch/webmo-13362/379073/Gau-29584.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000061 0.000034 0.000002 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -276.396582883 A.U. after 7 cycles NFock= 7 Conv=0.18D-08 -V/T= 2.0105 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000369 -0.000002495 -0.000015463 2 6 0.000020707 0.000010600 0.000023762 3 6 -0.000014391 0.000006826 0.000009285 4 6 -0.000019962 -0.000004145 -0.000013764 5 6 0.000020468 0.000010904 -0.000007213 6 6 0.000000039 -0.000002755 0.000006658 7 1 0.000003346 -0.000003550 -0.000001814 8 1 0.000002703 -0.000002706 -0.000002593 9 1 0.000001115 -0.000003412 -0.000002787 10 1 -0.000005435 -0.000002391 -0.000003783 11 1 -0.000002984 -0.000003678 -0.000003013 12 6 0.000018011 -0.000001517 0.000003850 13 1 -0.000002379 -0.000001930 -0.000001127 14 1 -0.000002398 -0.000002076 -0.000003742 15 1 -0.000003804 -0.000000517 0.000000540 16 1 -0.000003322 -0.000000105 0.000004931 17 1 0.000001245 -0.000004054 -0.000006968 18 1 0.000002725 -0.000001850 -0.000000741 19 1 -0.000009516 -0.000001448 0.000001404 20 1 -0.000002525 -0.000003092 0.000002165 21 1 0.000000382 0.000005010 0.000002859 22 1 -0.000000744 0.000004715 0.000006373 23 1 -0.000002912 0.000003667 0.000001181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023762 RMS 0.000007449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018631 RMS 0.000003944 Search for a local minimum. Step number 9 out of a maximum of 128 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 2 4 5 6 7 8 9 DE= -2.80D-08 DEPred=-5.96D-08 R= 4.69D-01 Trust test= 4.69D-01 RLast= 1.11D-02 DXMaxT set to 8.49D-01 ITU= 0 0 0 1 1 1 1 0 0 Eigenvalues --- 0.00068 0.00269 0.00291 0.00315 0.00347 Eigenvalues --- 0.00403 0.03238 0.03405 0.03493 0.03572 Eigenvalues --- 0.04651 0.04717 0.04790 0.05011 0.05287 Eigenvalues --- 0.05357 0.05418 0.05436 0.05474 0.05507 Eigenvalues --- 0.05554 0.08338 0.08773 0.08908 0.11929 Eigenvalues --- 0.12475 0.12527 0.15652 0.15810 0.15992 Eigenvalues --- 0.15999 0.16008 0.16010 0.16043 0.16100 Eigenvalues --- 0.16238 0.16670 0.18834 0.19914 0.22417 Eigenvalues --- 0.24208 0.28634 0.29076 0.29124 0.29350 Eigenvalues --- 0.30114 0.31242 0.33477 0.33530 0.33674 Eigenvalues --- 0.33730 0.33743 0.33883 0.33968 0.33976 Eigenvalues --- 0.34010 0.34030 0.34126 0.34144 0.34217 Eigenvalues --- 0.34272 0.34467 0.35649 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.80748095D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.20394 -0.15260 -0.16793 0.10297 0.01361 Iteration 1 RMS(Cart)= 0.00029227 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89637 0.00001 0.00002 0.00002 0.00004 2.89641 R2 2.07133 0.00000 0.00000 -0.00001 -0.00001 2.07133 R3 2.07322 0.00000 0.00000 0.00001 0.00000 2.07323 R4 2.07325 0.00000 -0.00001 0.00000 0.00000 2.07324 R5 2.90165 -0.00002 -0.00007 0.00000 -0.00007 2.90158 R6 2.07789 0.00000 0.00000 0.00000 0.00000 2.07789 R7 2.07389 0.00000 0.00002 0.00000 0.00002 2.07391 R8 2.91759 -0.00002 -0.00005 -0.00001 -0.00006 2.91753 R9 2.08126 0.00001 0.00002 0.00001 0.00003 2.08129 R10 2.07874 0.00000 0.00001 -0.00001 0.00000 2.07874 R11 2.91624 -0.00001 -0.00005 0.00000 -0.00005 2.91620 R12 2.90518 0.00001 0.00004 0.00000 0.00004 2.90522 R13 2.08329 0.00000 0.00001 0.00000 0.00001 2.08330 R14 2.89858 0.00000 0.00002 -0.00001 0.00001 2.89860 R15 2.07328 0.00001 0.00003 0.00000 0.00003 2.07331 R16 2.07981 0.00000 -0.00001 0.00001 0.00000 2.07981 R17 2.07139 0.00000 0.00001 -0.00001 0.00000 2.07139 R18 2.06989 0.00000 -0.00001 0.00001 0.00000 2.06989 R19 2.07382 0.00000 0.00000 0.00000 0.00000 2.07381 R20 2.06924 0.00000 0.00000 -0.00001 0.00000 2.06924 R21 2.07549 0.00000 0.00001 -0.00001 0.00000 2.07549 R22 2.07204 0.00000 -0.00001 0.00000 -0.00001 2.07204 A1 1.94487 0.00000 0.00004 -0.00002 0.00002 1.94489 A2 1.94185 -0.00001 -0.00005 -0.00001 -0.00006 1.94179 A3 1.94004 0.00000 0.00000 0.00000 0.00000 1.94004 A4 1.87955 0.00000 -0.00001 0.00001 0.00000 1.87955 A5 1.87884 0.00000 0.00001 0.00001 0.00002 1.87886 A6 1.87554 0.00000 0.00001 0.00002 0.00002 1.87556 A7 1.96796 -0.00001 -0.00004 -0.00002 -0.00006 1.96790 A8 1.90949 0.00000 0.00002 0.00000 0.00001 1.90950 A9 1.90169 0.00000 -0.00001 0.00000 0.00000 1.90168 A10 1.90445 0.00001 0.00007 0.00003 0.00010 1.90455 A11 1.92449 0.00000 -0.00002 0.00000 -0.00001 1.92448 A12 1.85214 0.00000 -0.00002 -0.00001 -0.00004 1.85210 A13 2.01975 0.00000 -0.00001 0.00000 0.00000 2.01975 A14 1.90776 0.00000 -0.00005 0.00001 -0.00003 1.90773 A15 1.88817 0.00000 0.00004 -0.00001 0.00003 1.88820 A16 1.90261 0.00000 0.00000 0.00001 0.00001 1.90262 A17 1.89175 0.00000 0.00003 0.00000 0.00003 1.89178 A18 1.84589 0.00000 -0.00001 -0.00002 -0.00004 1.84585 A19 1.95470 0.00000 -0.00002 0.00002 -0.00001 1.95469 A20 1.91847 0.00000 -0.00001 -0.00002 -0.00002 1.91844 A21 1.87715 0.00000 0.00005 0.00000 0.00005 1.87720 A22 1.95120 0.00000 -0.00003 0.00000 -0.00004 1.95116 A23 1.87825 0.00000 -0.00002 0.00002 0.00000 1.87825 A24 1.88059 0.00000 0.00004 -0.00002 0.00002 1.88061 A25 2.00519 -0.00001 0.00000 -0.00003 -0.00003 2.00517 A26 1.90519 0.00000 0.00000 0.00001 0.00001 1.90520 A27 1.89713 0.00000 0.00002 0.00002 0.00004 1.89717 A28 1.88915 0.00000 -0.00002 0.00001 -0.00001 1.88914 A29 1.91060 0.00000 0.00002 -0.00001 0.00002 1.91062 A30 1.85037 0.00000 -0.00002 -0.00001 -0.00003 1.85034 A31 1.93490 0.00000 0.00006 -0.00005 0.00001 1.93491 A32 1.95807 0.00000 -0.00003 0.00002 -0.00001 1.95806 A33 1.93888 0.00000 -0.00004 0.00000 -0.00004 1.93884 A34 1.87347 0.00000 -0.00001 0.00001 0.00000 1.87348 A35 1.87683 0.00000 0.00001 0.00001 0.00002 1.87685 A36 1.87815 0.00000 0.00001 0.00001 0.00001 1.87816 A37 1.95730 0.00000 0.00001 -0.00002 -0.00001 1.95729 A38 1.93427 0.00000 -0.00003 -0.00001 -0.00004 1.93423 A39 1.93684 0.00000 0.00002 -0.00003 -0.00002 1.93682 A40 1.87937 0.00000 0.00001 0.00002 0.00003 1.87940 A41 1.87567 0.00000 -0.00002 0.00003 0.00001 1.87568 A42 1.87707 0.00000 0.00001 0.00002 0.00003 1.87711 D1 -3.13910 0.00000 0.00025 0.00004 0.00029 -3.13881 D2 -1.01641 0.00000 0.00032 0.00006 0.00038 -1.01603 D3 1.00138 0.00000 0.00030 0.00005 0.00034 1.00173 D4 -1.04122 0.00000 0.00024 0.00003 0.00026 -1.04095 D5 1.08147 0.00000 0.00031 0.00005 0.00036 1.08183 D6 3.09927 0.00000 0.00029 0.00004 0.00032 3.09959 D7 1.04833 0.00000 0.00021 0.00004 0.00025 1.04858 D8 -3.11217 0.00000 0.00028 0.00007 0.00035 -3.11182 D9 -1.09437 0.00000 0.00026 0.00005 0.00031 -1.09407 D10 3.08316 0.00000 0.00017 -0.00005 0.00012 3.08328 D11 -1.04457 0.00000 0.00012 -0.00002 0.00010 -1.04447 D12 0.95750 0.00000 0.00010 -0.00005 0.00006 0.95755 D13 0.95763 0.00000 0.00013 -0.00006 0.00007 0.95770 D14 3.11308 0.00000 0.00008 -0.00003 0.00005 3.11313 D15 -1.16804 0.00000 0.00006 -0.00005 0.00001 -1.16803 D16 -1.07012 0.00000 0.00012 -0.00006 0.00007 -1.07006 D17 1.08533 0.00000 0.00008 -0.00003 0.00005 1.08538 D18 3.08740 0.00000 0.00006 -0.00005 0.00000 3.08740 D19 1.16368 0.00000 0.00029 0.00007 0.00036 1.16404 D20 -2.93939 0.00000 0.00022 0.00006 0.00029 -2.93911 D21 -0.89653 0.00000 0.00030 0.00003 0.00033 -0.89620 D22 -0.99447 0.00000 0.00036 0.00004 0.00040 -0.99407 D23 1.18564 0.00000 0.00030 0.00003 0.00033 1.18597 D24 -3.05468 0.00000 0.00037 0.00000 0.00037 -3.05431 D25 -2.99575 0.00000 0.00036 0.00006 0.00042 -2.99533 D26 -0.81564 0.00000 0.00030 0.00005 0.00035 -0.81529 D27 1.22723 0.00000 0.00037 0.00002 0.00039 1.22762 D28 -3.02218 0.00000 0.00010 0.00008 0.00019 -3.02199 D29 -0.89693 0.00000 0.00007 0.00009 0.00016 -0.89677 D30 1.11392 0.00000 0.00005 0.00009 0.00015 1.11407 D31 1.09911 0.00000 0.00015 0.00010 0.00025 1.09937 D32 -3.05883 0.00000 0.00012 0.00010 0.00022 -3.05860 D33 -1.04798 0.00000 0.00011 0.00011 0.00021 -1.04776 D34 -0.96262 0.00000 0.00013 0.00011 0.00025 -0.96238 D35 1.16262 0.00000 0.00010 0.00011 0.00022 1.16284 D36 -3.10971 0.00000 0.00009 0.00012 0.00021 -3.10950 D37 3.07228 0.00000 0.00015 0.00005 0.00020 3.07248 D38 -1.11001 0.00000 0.00015 0.00004 0.00020 -1.10982 D39 0.97434 0.00000 0.00015 0.00004 0.00020 0.97454 D40 -1.02877 0.00000 0.00009 0.00005 0.00014 -1.02863 D41 1.07212 0.00000 0.00009 0.00005 0.00014 1.07226 D42 -3.12671 0.00000 0.00009 0.00005 0.00014 -3.12657 D43 1.03157 0.00000 0.00007 0.00006 0.00014 1.03170 D44 3.13246 0.00000 0.00008 0.00006 0.00014 3.13259 D45 -1.06637 0.00000 0.00008 0.00006 0.00014 -1.06624 D46 3.06977 0.00000 0.00013 0.00007 0.00020 3.06997 D47 -1.11909 0.00000 0.00014 0.00007 0.00021 -1.11888 D48 0.98398 0.00000 0.00011 0.00009 0.00019 0.98417 D49 0.93584 0.00000 0.00015 0.00006 0.00021 0.93606 D50 3.03017 0.00000 0.00016 0.00006 0.00022 3.03039 D51 -1.14995 0.00000 0.00013 0.00008 0.00021 -1.14974 D52 -1.07355 0.00000 0.00018 0.00007 0.00025 -1.07330 D53 1.02077 0.00000 0.00019 0.00007 0.00026 1.02103 D54 3.12384 0.00000 0.00015 0.00009 0.00024 3.12409 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000942 0.001800 YES RMS Displacement 0.000292 0.001200 YES Predicted change in Energy=-6.477507D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5327 -DE/DX = 0.0 ! ! R2 R(1,21) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0971 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0971 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5355 -DE/DX = 0.0 ! ! R6 R(2,19) 1.0996 -DE/DX = 0.0 ! ! R7 R(2,20) 1.0975 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5439 -DE/DX = 0.0 ! ! R9 R(3,17) 1.1014 -DE/DX = 0.0 ! ! R10 R(3,18) 1.1 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5432 -DE/DX = 0.0 ! ! R12 R(4,12) 1.5374 -DE/DX = 0.0 ! ! R13 R(4,16) 1.1024 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5339 -DE/DX = 0.0 ! ! R15 R(5,10) 1.0971 -DE/DX = 0.0 ! ! R16 R(5,11) 1.1006 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0961 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0953 -DE/DX = 0.0 ! ! R19 R(6,9) 1.0974 -DE/DX = 0.0 ! ! R20 R(12,13) 1.095 -DE/DX = 0.0 ! ! R21 R(12,14) 1.0983 -DE/DX = 0.0 ! ! R22 R(12,15) 1.0965 -DE/DX = 0.0 ! ! A1 A(2,1,21) 111.433 -DE/DX = 0.0 ! ! A2 A(2,1,22) 111.2598 -DE/DX = 0.0 ! ! A3 A(2,1,23) 111.1563 -DE/DX = 0.0 ! ! A4 A(21,1,22) 107.6901 -DE/DX = 0.0 ! ! A5 A(21,1,23) 107.6496 -DE/DX = 0.0 ! ! A6 A(22,1,23) 107.4603 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.7557 -DE/DX = 0.0 ! ! A8 A(1,2,19) 109.4058 -DE/DX = 0.0 ! ! A9 A(1,2,20) 108.9586 -DE/DX = 0.0 ! ! A10 A(3,2,19) 109.1171 -DE/DX = 0.0 ! ! A11 A(3,2,20) 110.2653 -DE/DX = 0.0 ! ! A12 A(19,2,20) 106.1196 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.7234 -DE/DX = 0.0 ! ! A14 A(2,3,17) 109.3067 -DE/DX = 0.0 ! ! A15 A(2,3,18) 108.1843 -DE/DX = 0.0 ! ! A16 A(4,3,17) 109.0113 -DE/DX = 0.0 ! ! A17 A(4,3,18) 108.3892 -DE/DX = 0.0 ! ! A18 A(17,3,18) 105.7616 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.9961 -DE/DX = 0.0 ! ! A20 A(3,4,12) 109.92 -DE/DX = 0.0 ! ! A21 A(3,4,16) 107.553 -DE/DX = 0.0 ! ! A22 A(5,4,12) 111.7952 -DE/DX = 0.0 ! ! A23 A(5,4,16) 107.6158 -DE/DX = 0.0 ! ! A24 A(12,4,16) 107.7499 -DE/DX = 0.0 ! ! A25 A(4,5,6) 114.8891 -DE/DX = 0.0 ! ! A26 A(4,5,10) 109.1592 -DE/DX = 0.0 ! ! A27 A(4,5,11) 108.6976 -DE/DX = 0.0 ! ! A28 A(6,5,10) 108.2402 -DE/DX = 0.0 ! ! A29 A(6,5,11) 109.4694 -DE/DX = 0.0 ! ! A30 A(10,5,11) 106.0184 -DE/DX = 0.0 ! ! A31 A(5,6,7) 110.8614 -DE/DX = 0.0 ! ! A32 A(5,6,8) 112.1893 -DE/DX = 0.0 ! ! A33 A(5,6,9) 111.0895 -DE/DX = 0.0 ! ! A34 A(7,6,8) 107.3422 -DE/DX = 0.0 ! ! A35 A(7,6,9) 107.5344 -DE/DX = 0.0 ! ! A36 A(8,6,9) 107.6101 -DE/DX = 0.0 ! ! A37 A(4,12,13) 112.1452 -DE/DX = 0.0 ! ! A38 A(4,12,14) 110.8257 -DE/DX = 0.0 ! ! A39 A(4,12,15) 110.9726 -DE/DX = 0.0 ! ! A40 A(13,12,14) 107.6801 -DE/DX = 0.0 ! ! A41 A(13,12,15) 107.4678 -DE/DX = 0.0 ! ! A42 A(14,12,15) 107.5484 -DE/DX = 0.0 ! ! D1 D(21,1,2,3) -179.857 -DE/DX = 0.0 ! ! D2 D(21,1,2,19) -58.2363 -DE/DX = 0.0 ! ! D3 D(21,1,2,20) 57.375 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) -59.6572 -DE/DX = 0.0 ! ! D5 D(22,1,2,19) 61.9636 -DE/DX = 0.0 ! ! D6 D(22,1,2,20) 177.5748 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) 60.0649 -DE/DX = 0.0 ! ! D8 D(23,1,2,19) -178.3143 -DE/DX = 0.0 ! ! D9 D(23,1,2,20) -62.7031 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 176.6521 -DE/DX = 0.0 ! ! D11 D(1,2,3,17) -59.8496 -DE/DX = 0.0 ! ! D12 D(1,2,3,18) 54.8606 -DE/DX = 0.0 ! ! D13 D(19,2,3,4) 54.868 -DE/DX = 0.0 ! ! D14 D(19,2,3,17) 178.3663 -DE/DX = 0.0 ! ! D15 D(19,2,3,18) -66.9236 -DE/DX = 0.0 ! ! D16 D(20,2,3,4) -61.3135 -DE/DX = 0.0 ! ! D17 D(20,2,3,17) 62.1848 -DE/DX = 0.0 ! ! D18 D(20,2,3,18) 176.8949 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 66.6739 -DE/DX = 0.0 ! ! D20 D(2,3,4,12) -168.4147 -DE/DX = 0.0 ! ! D21 D(2,3,4,16) -51.3672 -DE/DX = 0.0 ! ! D22 D(17,3,4,5) -56.979 -DE/DX = 0.0 ! ! D23 D(17,3,4,12) 67.9324 -DE/DX = 0.0 ! ! D24 D(17,3,4,16) -175.0201 -DE/DX = 0.0 ! ! D25 D(18,3,4,5) -171.644 -DE/DX = 0.0 ! ! D26 D(18,3,4,12) -46.7326 -DE/DX = 0.0 ! ! D27 D(18,3,4,16) 70.3149 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -173.1581 -DE/DX = 0.0 ! ! D29 D(3,4,5,10) -51.3904 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 63.8228 -DE/DX = 0.0 ! ! D31 D(12,4,5,6) 62.9746 -DE/DX = 0.0 ! ! D32 D(12,4,5,10) -175.2578 -DE/DX = 0.0 ! ! D33 D(12,4,5,11) -60.0446 -DE/DX = 0.0 ! ! D34 D(16,4,5,6) -55.1543 -DE/DX = 0.0 ! ! D35 D(16,4,5,10) 66.6133 -DE/DX = 0.0 ! ! D36 D(16,4,5,11) -178.1735 -DE/DX = 0.0 ! ! D37 D(3,4,12,13) 176.0289 -DE/DX = 0.0 ! ! D38 D(3,4,12,14) -63.5989 -DE/DX = 0.0 ! ! D39 D(3,4,12,15) 55.8257 -DE/DX = 0.0 ! ! D40 D(5,4,12,13) -58.9443 -DE/DX = 0.0 ! ! D41 D(5,4,12,14) 61.4278 -DE/DX = 0.0 ! ! D42 D(5,4,12,15) -179.1475 -DE/DX = 0.0 ! ! D43 D(16,4,12,13) 59.1045 -DE/DX = 0.0 ! ! D44 D(16,4,12,14) 179.4766 -DE/DX = 0.0 ! ! D45 D(16,4,12,15) -61.0987 -DE/DX = 0.0 ! ! D46 D(4,5,6,7) 175.885 -DE/DX = 0.0 ! ! D47 D(4,5,6,8) -64.119 -DE/DX = 0.0 ! ! D48 D(4,5,6,9) 56.3779 -DE/DX = 0.0 ! ! D49 D(10,5,6,7) 53.6198 -DE/DX = 0.0 ! ! D50 D(10,5,6,8) 173.6159 -DE/DX = 0.0 ! ! D51 D(10,5,6,9) -65.8872 -DE/DX = 0.0 ! ! D52 D(11,5,6,7) -61.5101 -DE/DX = 0.0 ! ! D53 D(11,5,6,8) 58.486 -DE/DX = 0.0 ! ! D54 D(11,5,6,9) 178.9829 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039912 0.128590 -0.047210 2 6 0 -0.005759 0.011530 1.480324 3 6 0 1.387516 -0.147892 2.105701 4 6 0 1.428578 -0.191272 3.648469 5 6 0 0.745936 -1.456478 4.209494 6 6 0 0.602228 -1.489326 5.736259 7 1 0 0.046382 -2.377965 6.056979 8 1 0 1.573172 -1.511113 6.242778 9 1 0 0.057350 -0.609172 6.100623 10 1 0 -0.254058 -1.551752 3.768318 11 1 0 1.310822 -2.339875 3.875123 12 6 0 2.880222 -0.061354 4.137666 13 1 0 2.945400 -0.017839 5.229854 14 1 0 3.483537 -0.915238 3.801268 15 1 0 3.347180 0.849078 3.743550 16 1 0 0.869003 0.682627 4.020664 17 1 0 1.862962 -1.058436 1.708403 18 1 0 2.014453 0.689427 1.765276 19 1 0 -0.489168 0.905103 1.900922 20 1 0 -0.644656 -0.837814 1.753886 21 1 0 -0.964651 0.243899 -0.470291 22 1 0 0.635698 0.994298 -0.362205 23 1 0 0.490906 -0.763487 -0.499389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532693 0.000000 3 C 2.554898 1.535489 0.000000 4 C 3.960902 2.607547 1.543923 0.000000 5 C 4.596786 3.188803 2.559290 1.543209 0.000000 6 C 6.031779 4.553592 3.949312 2.593581 1.533865 7 H 6.598786 5.163155 4.731222 3.534546 2.179843 8 H 6.678583 5.243323 4.359845 2.914332 2.195803 9 H 6.191966 4.662233 4.235743 2.840417 2.183678 10 H 4.179500 2.782161 2.725781 2.167148 1.097133 11 H 4.805541 3.605212 2.818071 2.163731 1.100586 12 C 5.061287 3.923731 2.522804 1.537356 2.550824 13 H 6.025836 4.771706 3.493458 2.198092 2.819301 14 H 5.268673 4.291954 2.803047 2.184109 2.820292 15 H 5.082026 4.131087 2.741675 2.184583 3.507016 16 H 4.188310 2.769279 2.150744 1.102431 2.150947 17 H 2.795482 2.165402 1.101356 2.168990 2.767967 18 H 2.738331 2.149884 1.100020 2.159929 3.491167 19 H 2.162895 1.099572 2.161637 2.816684 3.525911 20 H 2.155578 1.097457 2.174739 2.881971 2.889032 21 H 1.096103 2.185948 3.510260 4.783419 5.264768 22 H 1.097102 2.184540 2.821417 4.256729 5.188342 23 H 1.097116 2.183253 2.823006 4.290849 4.766430 6 7 8 9 10 6 C 0.000000 7 H 1.096133 0.000000 8 H 1.095339 1.765515 0.000000 9 H 1.097417 1.769366 1.769582 0.000000 10 H 2.147071 2.451705 3.076260 2.534774 0.000000 11 H 2.165494 2.522054 2.522194 3.085348 1.755390 12 C 3.127915 4.132928 2.870832 3.481653 3.490188 13 H 2.812859 3.828660 2.266913 3.073881 3.837383 14 H 3.517912 4.363695 3.156824 4.137568 3.791550 15 H 4.119925 5.163432 3.868301 4.301775 4.328223 16 H 2.780614 3.767029 3.200960 2.579487 2.513443 17 H 4.242492 4.894000 4.566120 4.770081 2.994726 18 H 4.744475 5.630356 5.008506 4.930704 3.765794 19 H 4.651262 5.323359 5.379875 4.497688 3.094928 20 H 4.223563 4.622359 5.051955 4.408992 2.172605 21 H 6.631775 7.106448 7.388228 6.704411 4.657801 22 H 6.584890 7.274983 7.126132 6.683842 4.933078 23 H 6.278737 6.766838 6.869284 6.616037 4.403369 11 12 13 14 15 11 H 0.000000 12 C 2.779136 0.000000 13 H 3.146266 1.094996 0.000000 14 H 2.599179 1.098304 1.770812 0.000000 15 H 3.785959 1.096478 1.766938 1.770519 0.000000 16 H 3.058088 2.147603 2.502842 3.071986 2.499172 17 H 2.577134 2.816080 3.828202 2.650821 3.159642 18 H 3.758087 2.634665 3.656526 2.979668 2.390652 19 H 4.203250 4.158106 4.871331 4.765222 4.256288 20 H 3.252650 4.325513 5.063913 4.608660 4.768556 21 H 5.544032 6.009117 6.917272 6.275046 6.059256 22 H 5.433917 5.138203 6.134352 5.393610 4.922443 23 H 4.721612 5.263468 6.277321 5.241614 5.362947 16 17 18 19 20 16 H 0.000000 17 H 3.060360 0.000000 18 H 2.529600 1.755337 0.000000 19 H 2.527336 3.070026 2.516553 0.000000 20 H 3.121087 2.517716 3.066506 1.756005 0.000000 21 H 4.870672 3.799760 3.751176 2.507175 2.493885 22 H 4.400126 3.163433 2.553447 2.528839 3.077951 23 H 4.760786 2.616081 3.092065 3.083218 2.524337 21 22 23 21 H 0.000000 22 H 1.770847 0.000000 23 H 1.770401 1.769065 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.276548 -0.276161 0.097091 2 6 0 1.820050 -0.537020 -0.302552 3 6 0 0.868325 0.574529 0.162643 4 6 0 -0.604828 0.421319 -0.273299 5 6 0 -1.281241 -0.795241 0.392991 6 6 0 -2.693795 -1.107843 -0.116630 7 1 0 -3.082057 -2.022658 0.345834 8 1 0 -3.401974 -0.302820 0.107397 9 1 0 -2.696844 -1.259817 -1.203469 10 1 0 -0.656234 -1.683731 0.239198 11 1 0 -1.311881 -0.630048 1.480678 12 6 0 -1.371709 1.724311 0.005209 13 1 0 -2.405015 1.680030 -0.354421 14 1 0 -1.402222 1.936834 1.082323 15 1 0 -0.888360 2.576914 -0.486428 16 1 0 -0.613351 0.252616 -1.362712 17 1 0 0.911174 0.654882 1.260227 18 1 0 1.246170 1.533292 -0.222130 19 1 0 1.752993 -0.634375 -1.395751 20 1 0 1.505048 -1.504230 0.109383 21 1 0 3.936633 -1.080534 -0.247456 22 1 0 3.644569 0.664006 -0.332186 23 1 0 3.381252 -0.203723 1.186795 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3945133 1.2138638 1.0158881 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18121 -10.17573 -10.17424 -10.17227 -10.17016 Alpha occ. eigenvalues -- -10.16968 -10.16745 -0.80937 -0.76237 -0.71989 Alpha occ. eigenvalues -- -0.67025 -0.62237 -0.58415 -0.54892 -0.46217 Alpha occ. eigenvalues -- -0.44787 -0.44221 -0.41432 -0.40203 -0.39399 Alpha occ. eigenvalues -- -0.37751 -0.37157 -0.35181 -0.34845 -0.33751 Alpha occ. eigenvalues -- -0.32489 -0.31207 -0.30324 -0.30063 Alpha virt. eigenvalues -- 0.08994 0.10318 0.11838 0.12297 0.13449 Alpha virt. eigenvalues -- 0.15479 0.16077 0.16817 0.17122 0.17586 Alpha virt. eigenvalues -- 0.18386 0.19076 0.19575 0.20373 0.22455 Alpha virt. eigenvalues -- 0.22932 0.24386 0.25339 0.26103 0.27617 Alpha virt. eigenvalues -- 0.28405 0.29133 0.49508 0.50963 0.51352 Alpha virt. eigenvalues -- 0.52043 0.53312 0.55849 0.57965 0.60868 Alpha virt. eigenvalues -- 0.61744 0.63508 0.64775 0.67354 0.70034 Alpha virt. eigenvalues -- 0.72868 0.73230 0.76891 0.80685 0.82083 Alpha virt. eigenvalues -- 0.84214 0.87260 0.87722 0.89204 0.89866 Alpha virt. eigenvalues -- 0.90175 0.91428 0.91921 0.92648 0.93847 Alpha virt. eigenvalues -- 0.94577 0.95892 0.96544 0.97618 0.98186 Alpha virt. eigenvalues -- 0.99384 1.02314 1.03630 1.06134 1.12560 Alpha virt. eigenvalues -- 1.24954 1.33863 1.41069 1.42443 1.46111 Alpha virt. eigenvalues -- 1.54172 1.56470 1.59981 1.68069 1.73230 Alpha virt. eigenvalues -- 1.76135 1.79412 1.85337 1.87262 1.90145 Alpha virt. eigenvalues -- 1.91632 1.95996 1.97322 1.97654 1.99657 Alpha virt. eigenvalues -- 2.01435 2.03244 2.06659 2.11926 2.16975 Alpha virt. eigenvalues -- 2.20900 2.24659 2.29007 2.30830 2.32936 Alpha virt. eigenvalues -- 2.34125 2.35565 2.40336 2.43853 2.48177 Alpha virt. eigenvalues -- 2.54264 2.59139 2.67111 2.71790 2.78688 Alpha virt. eigenvalues -- 2.83581 4.11630 4.19068 4.26580 4.33027 Alpha virt. eigenvalues -- 4.41665 4.48341 4.61148 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.068544 0.369266 -0.042209 0.003487 0.000199 -0.000001 2 C 0.369266 4.962876 0.386505 -0.031434 -0.005206 0.000149 3 C -0.042209 0.386505 5.017310 0.383935 -0.041389 0.004156 4 C 0.003487 -0.031434 0.383935 4.862723 0.392244 -0.039207 5 C 0.000199 -0.005206 -0.041389 0.392244 4.998400 0.369080 6 C -0.000001 0.000149 0.004156 -0.039207 0.369080 5.074142 7 H 0.000000 0.000000 -0.000130 0.003989 -0.027689 0.371548 8 H 0.000000 -0.000003 -0.000008 -0.005055 -0.032833 0.377695 9 H 0.000000 -0.000019 0.000077 -0.004572 -0.036079 0.376633 10 H -0.000156 0.001894 -0.005574 -0.037770 0.373002 -0.038660 11 H -0.000022 -0.000212 -0.004536 -0.038738 0.368815 -0.039494 12 C -0.000133 0.003995 -0.046330 0.372467 -0.050397 -0.004361 13 H 0.000002 -0.000137 0.004580 -0.027581 -0.004800 0.002186 14 H 0.000001 0.000016 -0.005538 -0.034334 -0.005747 -0.000302 15 H -0.000005 0.000022 -0.005113 -0.029574 0.005093 0.000073 16 H 0.000051 -0.005695 -0.048151 0.373983 -0.049935 -0.005056 17 H -0.002859 -0.040447 0.364467 -0.037191 -0.008715 0.000033 18 H -0.003821 -0.042269 0.367469 -0.036622 0.005148 -0.000157 19 H -0.038513 0.376134 -0.041453 -0.003858 -0.000495 -0.000028 20 H -0.037897 0.376061 -0.038373 -0.003988 0.001077 -0.000143 21 H 0.371429 -0.027591 0.004061 -0.000120 0.000002 0.000000 22 H 0.376941 -0.034598 -0.004578 -0.000001 -0.000002 0.000000 23 H 0.377457 -0.034982 -0.004268 0.000057 -0.000011 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 -0.000156 -0.000022 -0.000133 2 C 0.000000 -0.000003 -0.000019 0.001894 -0.000212 0.003995 3 C -0.000130 -0.000008 0.000077 -0.005574 -0.004536 -0.046330 4 C 0.003989 -0.005055 -0.004572 -0.037770 -0.038738 0.372467 5 C -0.027689 -0.032833 -0.036079 0.373002 0.368815 -0.050397 6 C 0.371548 0.377695 0.376633 -0.038660 -0.039494 -0.004361 7 H 0.580020 -0.031461 -0.031387 -0.003629 -0.002193 0.000122 8 H -0.031461 0.573586 -0.033022 0.005031 -0.004715 0.002301 9 H -0.031387 -0.033022 0.580673 -0.003833 0.005344 -0.000577 10 H -0.003629 0.005031 -0.003833 0.607157 -0.038866 0.005663 11 H -0.002193 -0.004715 0.005344 -0.038866 0.619057 -0.008060 12 C 0.000122 0.002301 -0.000577 0.005663 -0.008060 5.123459 13 H -0.000081 0.002866 0.000409 -0.000038 -0.000047 0.368783 14 H -0.000024 0.000285 0.000080 -0.000015 0.005756 0.371063 15 H 0.000000 -0.000119 -0.000028 -0.000176 -0.000029 0.369449 16 H -0.000019 -0.000205 0.005816 -0.003453 0.006661 -0.047601 17 H 0.000000 -0.000001 0.000011 -0.000057 0.005755 -0.003381 18 H 0.000002 -0.000001 0.000001 0.000013 -0.000037 -0.005564 19 H 0.000000 0.000001 -0.000001 0.000372 0.000050 0.000086 20 H 0.000008 0.000001 0.000014 0.005235 0.000254 0.000008 21 H 0.000000 0.000000 0.000000 0.000009 0.000000 0.000002 22 H 0.000000 0.000000 0.000000 0.000001 0.000001 -0.000007 23 H 0.000000 0.000000 0.000000 0.000012 -0.000001 0.000001 13 14 15 16 17 18 1 C 0.000002 0.000001 -0.000005 0.000051 -0.002859 -0.003821 2 C -0.000137 0.000016 0.000022 -0.005695 -0.040447 -0.042269 3 C 0.004580 -0.005538 -0.005113 -0.048151 0.364467 0.367469 4 C -0.027581 -0.034334 -0.029574 0.373983 -0.037191 -0.036622 5 C -0.004800 -0.005747 0.005093 -0.049935 -0.008715 0.005148 6 C 0.002186 -0.000302 0.000073 -0.005056 0.000033 -0.000157 7 H -0.000081 -0.000024 0.000000 -0.000019 0.000000 0.000002 8 H 0.002866 0.000285 -0.000119 -0.000205 -0.000001 -0.000001 9 H 0.000409 0.000080 -0.000028 0.005816 0.000011 0.000001 10 H -0.000038 -0.000015 -0.000176 -0.003453 -0.000057 0.000013 11 H -0.000047 0.005756 -0.000029 0.006661 0.005755 -0.000037 12 C 0.368783 0.371063 0.369449 -0.047601 -0.003381 -0.005564 13 H 0.576161 -0.032159 -0.030375 -0.003313 -0.000103 0.000061 14 H -0.032159 0.585348 -0.031746 0.005930 0.004419 -0.000253 15 H -0.030375 -0.031746 0.581345 -0.003215 -0.000238 0.005842 16 H -0.003313 0.005930 -0.003215 0.650607 0.006533 -0.002895 17 H -0.000103 0.004419 -0.000238 0.006533 0.624313 -0.039901 18 H 0.000061 -0.000253 0.005842 -0.002895 -0.039901 0.623766 19 H 0.000000 0.000008 -0.000003 0.006268 0.006054 -0.005080 20 H 0.000004 0.000002 0.000001 -0.000205 -0.005526 0.005909 21 H 0.000000 0.000000 0.000000 0.000000 -0.000044 0.000005 22 H 0.000000 0.000000 -0.000001 0.000003 -0.000386 0.005424 23 H 0.000000 -0.000001 0.000000 0.000009 0.004754 -0.000399 19 20 21 22 23 1 C -0.038513 -0.037897 0.371429 0.376941 0.377457 2 C 0.376134 0.376061 -0.027591 -0.034598 -0.034982 3 C -0.041453 -0.038373 0.004061 -0.004578 -0.004268 4 C -0.003858 -0.003988 -0.000120 -0.000001 0.000057 5 C -0.000495 0.001077 0.000002 -0.000002 -0.000011 6 C -0.000028 -0.000143 0.000000 0.000000 0.000000 7 H 0.000000 0.000008 0.000000 0.000000 0.000000 8 H 0.000001 0.000001 0.000000 0.000000 0.000000 9 H -0.000001 0.000014 0.000000 0.000000 0.000000 10 H 0.000372 0.005235 0.000009 0.000001 0.000012 11 H 0.000050 0.000254 0.000000 0.000001 -0.000001 12 C 0.000086 0.000008 0.000002 -0.000007 0.000001 13 H 0.000000 0.000004 0.000000 0.000000 0.000000 14 H 0.000008 0.000002 0.000000 0.000000 -0.000001 15 H -0.000003 0.000001 0.000000 -0.000001 0.000000 16 H 0.006268 -0.000205 0.000000 0.000003 0.000009 17 H 0.006054 -0.005526 -0.000044 -0.000386 0.004754 18 H -0.005080 0.005909 0.000005 0.005424 -0.000399 19 H 0.613568 -0.040350 -0.002672 -0.004561 0.005269 20 H -0.040350 0.604445 -0.002578 0.005167 -0.004535 21 H -0.002672 -0.002578 0.579568 -0.031413 -0.031399 22 H -0.004561 0.005167 -0.031413 0.580143 -0.032932 23 H 0.005269 -0.004535 -0.031399 -0.032932 0.579713 Mulliken charges: 1 1 C -0.441762 2 C -0.254326 3 C -0.244908 4 C -0.062840 5 C -0.249763 6 C -0.448287 7 H 0.140923 8 H 0.145657 9 H 0.140459 10 H 0.133837 11 H 0.125256 12 C -0.450989 13 H 0.143582 14 H 0.137208 15 H 0.138795 16 H 0.113882 17 H 0.122510 18 H 0.123358 19 H 0.129203 20 H 0.135411 21 H 0.140742 22 H 0.140798 23 H 0.141255 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018967 2 C 0.010288 3 C 0.000960 4 C 0.051042 5 C 0.009330 6 C -0.021249 12 C -0.031404 Electronic spatial extent (au): = 1255.0292 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0158 Y= -0.0688 Z= -0.0390 Tot= 0.0807 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.9963 YY= -48.2379 ZZ= -47.7510 XY= -0.0154 XZ= -0.2402 YZ= -0.2069 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6679 YY= 0.0905 ZZ= 0.5774 XY= -0.0154 XZ= -0.2402 YZ= -0.2069 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.6311 YYY= -1.6298 ZZZ= 0.3255 XYY= 1.3131 XXY= 0.0823 XXZ= -0.4348 XZZ= 0.1818 YZZ= 0.1210 YYZ= -0.5450 XYZ= -0.0723 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1280.0475 YYYY= -363.5411 ZZZZ= -114.9351 XXXY= -6.4184 XXXZ= -5.3023 YYYX= 4.2692 YYYZ= -3.7380 ZZZX= 1.3878 ZZZY= 1.7570 XXYY= -269.1238 XXZZ= -229.1997 YYZZ= -80.6574 XXYZ= -1.5788 YYXZ= -2.4740 ZZXY= 0.3428 N-N= 3.222227883005D+02 E-N=-1.282146793052D+03 KE= 2.735376599537D+02 B after Tr= 0.008478 0.004948 -0.000932 Rot= 0.999999 0.001137 0.000002 0.000050 Ang= 0.13 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,5,B5,4,A4,3,D3,0 H,6,B6,5,A5,4,D4,0 H,6,B7,5,A6,4,D5,0 H,6,B8,5,A7,4,D6,0 H,5,B9,4,A8,3,D7,0 H,5,B10,4,A9,3,D8,0 C,4,B11,3,A10,2,D9,0 H,12,B12,4,A11,3,D10,0 H,12,B13,4,A12,3,D11,0 H,12,B14,4,A13,3,D12,0 H,4,B15,3,A14,2,D13,0 H,3,B16,2,A15,1,D14,0 H,3,B17,2,A16,1,D15,0 H,2,B18,1,A17,3,D16,0 H,2,B19,1,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 H,1,B21,2,A20,3,D19,0 H,1,B22,2,A21,3,D20,0 Variables: B1=1.53269332 B2=1.53548931 B3=1.54392305 B4=1.54320929 B5=1.5338649 B6=1.09613264 B7=1.09533939 B8=1.09741723 B9=1.0971334 B10=1.10058576 B11=1.53735552 B12=1.09499614 B13=1.09830398 B14=1.09647823 B15=1.10243084 B16=1.10135582 B17=1.1000198 B18=1.09957198 B19=1.09745671 B20=1.09610278 B21=1.09710218 B22=1.09711591 A1=112.75569998 A2=115.72339926 A3=111.9961043 A4=114.88907136 A5=110.86142578 A6=112.18925038 A7=111.08949963 A8=109.15920047 A9=108.69761199 A10=109.91997875 A11=112.14518257 A12=110.82567461 A13=110.97255478 A14=107.55299977 A15=109.30671723 A16=108.1842778 A17=109.40580366 A18=108.95864834 A19=111.43296099 A20=111.25983268 A21=111.15626114 D1=176.65214363 D2=66.67391817 D3=-173.15805936 D4=175.88496184 D5=-64.11899864 D6=56.37788309 D7=-51.39042952 D8=63.82280757 D9=-168.41472568 D10=176.02891345 D11=-63.59894495 D12=55.8257175 D13=-51.36719215 D14=-59.84955735 D15=54.86055084 D16=121.62078171 D17=-122.76794903 D18=-179.85703631 D19=-59.65723087 D20=60.06488297 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C7H16\BESSELMAN\20-May-2019\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C7H16 (R)-3-methylhex ane conformer 2\\0,1\C,0.0398536799,0.1354034257,-0.0461601244\C,-0.00 58174156,0.0183434229,1.4813738076\C,1.3874575369,-0.1410789579,2.1067 511567\C,1.4285195283,-0.1844593672,3.64951829\C,0.7458780714,-1.44966 52976,4.2105437112\C,0.6021699044,-1.4825126312,5.7373084388\H,0.04632 34288,-2.3711521647,6.0580283124\H,1.5731135389,-1.5043000259,6.243828 0752\H,0.0572918145,-0.6023585651,6.1016726399\H,-0.2541160206,-1.5449 392231,3.7693675666\H,1.3107641013,-2.3330615491,3.8761728673\C,2.8801 631812,-0.0545412714,4.13871559\H,2.9453418269,-0.0110255215,5.2309036 142\H,3.4834789538,-0.9084254311,3.8023176859\H,3.347121735,0.85589102 31,3.7445997956\H,0.8689446251,0.6894401651,4.021713522\H,1.8629036357 ,-1.0516224902,1.7094526116\H,2.0143950922,0.6962403344,1.766326034\H, -0.4892266211,0.9119155763,1.9019720602\H,-0.6447146308,-0.8310006653, 1.754935856\H,-0.9647098028,0.2507122793,-0.4692409525\H,0.6356399213, 1.0011111307,-0.3611555655\H,0.490847668,-0.7566737298,-0.4983393942\\ Version=EM64L-G09RevD.01\State=1-A\HF=-276.3965829\RMSD=1.766e-09\RMSF =7.449e-06\Dipole=-0.0315045,0.0032607,0.0020024\Quadrupole=0.0202781, 0.4961236,-0.5164018,-0.0454397,-0.0570217,0.1069644\PG=C01 [X(C7H16)] \\@ THE VALUE OF PHILOSOPHY IS, IN FACT, TO BE SOUGHT LARGELY IN ITS VERY UNCERTAINTY. THE MAN WHO HAS NO TINCTURE OF PHILOSOPHY GOES THROUGH LIFE IMPRISONED IN THE PREJUDICES DERIVED FROM COMMON SENSE, FROM THE HABITUAL BELIEFS OF HIS AGE OR HIS NATION, AND FROM CONVICTIONS WHICH HAVE GROWN UP IN HIS MIND WITHOUT THE CO-OPERATION OR CONSENT OF HIS DELIBERATE REASON. TO SUCH A MAN THE WORLD TENDS TO BE DEFINITE, FINITE, OBVIOUS; COMMON OBJECTS ROUSE NO QUESTIONS, AND UNFAMILIAR POSSIBILITIES ARE CONTEMPTUOUSLY REJECTED. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 11 minutes 36.1 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon May 20 20:23:44 2019. 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=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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-13362/379073/Gau-29584.chk" ------------------------------------ C7H16 (R)-3-methylhexane conformer 2 ------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0399120774,0.1285904055,-0.0472098233 C,0,-0.005759018,0.0115304028,1.4803241087 C,0,1.3875159345,-0.147891978,2.1057014578 C,0,1.4285779259,-0.1912723874,3.6484685911 C,0,0.745936469,-1.4564783177,4.2094940123 C,0,0.602228302,-1.4893256514,5.7362587399 H,0,0.0463818263,-2.3779651849,6.0569786135 H,0,1.5731719365,-1.511113046,6.2427783763 H,0,0.0573502121,-0.6091715853,6.100622941 H,0,-0.2540576231,-1.5517522433,3.7683178676 H,0,1.3108224989,-2.3398745692,3.8751231684 C,0,2.8802215788,-0.0613542915,4.1376658911 H,0,2.9454002244,-0.0178385417,5.2298539153 H,0,3.4835373514,-0.9152384513,3.801267987 H,0,3.3471801326,0.8490780029,3.7435500967 H,0,0.8690030227,0.6826271449,4.0206638231 H,0,1.8629620333,-1.0584355104,1.7084029127 H,0,2.0144534897,0.6894273142,1.7652763351 H,0,-0.4891682236,0.9051025561,1.9009223613 H,0,-0.6446562332,-0.8378136854,1.7538861571 H,0,-0.9646514053,0.2438992592,-0.4702906514 H,0,0.6356983189,0.9942981106,-0.3622052645 H,0,0.4909060655,-0.7634867499,-0.4993890931 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5327 calculate D2E/DX2 analytically ! ! R2 R(1,21) 1.0961 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.0971 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.0971 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5355 calculate D2E/DX2 analytically ! ! R6 R(2,19) 1.0996 calculate D2E/DX2 analytically ! ! R7 R(2,20) 1.0975 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5439 calculate D2E/DX2 analytically ! ! R9 R(3,17) 1.1014 calculate D2E/DX2 analytically ! ! R10 R(3,18) 1.1 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5432 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.5374 calculate D2E/DX2 analytically ! ! R13 R(4,16) 1.1024 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5339 calculate D2E/DX2 analytically ! ! R15 R(5,10) 1.0971 calculate D2E/DX2 analytically ! ! R16 R(5,11) 1.1006 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0961 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0953 calculate D2E/DX2 analytically ! ! R19 R(6,9) 1.0974 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.095 calculate D2E/DX2 analytically ! ! R21 R(12,14) 1.0983 calculate D2E/DX2 analytically ! ! R22 R(12,15) 1.0965 calculate D2E/DX2 analytically ! ! A1 A(2,1,21) 111.433 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 111.2598 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 111.1563 calculate D2E/DX2 analytically ! ! A4 A(21,1,22) 107.6901 calculate D2E/DX2 analytically ! ! A5 A(21,1,23) 107.6496 calculate D2E/DX2 analytically ! ! A6 A(22,1,23) 107.4603 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.7557 calculate D2E/DX2 analytically ! ! A8 A(1,2,19) 109.4058 calculate D2E/DX2 analytically ! ! A9 A(1,2,20) 108.9586 calculate D2E/DX2 analytically ! ! A10 A(3,2,19) 109.1171 calculate D2E/DX2 analytically ! ! A11 A(3,2,20) 110.2653 calculate D2E/DX2 analytically ! ! A12 A(19,2,20) 106.1196 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 115.7234 calculate D2E/DX2 analytically ! ! A14 A(2,3,17) 109.3067 calculate D2E/DX2 analytically ! ! A15 A(2,3,18) 108.1843 calculate D2E/DX2 analytically ! ! A16 A(4,3,17) 109.0113 calculate D2E/DX2 analytically ! ! A17 A(4,3,18) 108.3892 calculate D2E/DX2 analytically ! ! A18 A(17,3,18) 105.7616 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 111.9961 calculate D2E/DX2 analytically ! ! A20 A(3,4,12) 109.92 calculate D2E/DX2 analytically ! ! A21 A(3,4,16) 107.553 calculate D2E/DX2 analytically ! ! A22 A(5,4,12) 111.7952 calculate D2E/DX2 analytically ! ! A23 A(5,4,16) 107.6158 calculate D2E/DX2 analytically ! ! A24 A(12,4,16) 107.7499 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 114.8891 calculate D2E/DX2 analytically ! ! A26 A(4,5,10) 109.1592 calculate D2E/DX2 analytically ! ! A27 A(4,5,11) 108.6976 calculate D2E/DX2 analytically ! ! A28 A(6,5,10) 108.2402 calculate D2E/DX2 analytically ! ! A29 A(6,5,11) 109.4694 calculate D2E/DX2 analytically ! ! A30 A(10,5,11) 106.0184 calculate D2E/DX2 analytically ! ! A31 A(5,6,7) 110.8614 calculate D2E/DX2 analytically ! ! A32 A(5,6,8) 112.1893 calculate D2E/DX2 analytically ! ! A33 A(5,6,9) 111.0895 calculate D2E/DX2 analytically ! ! A34 A(7,6,8) 107.3422 calculate D2E/DX2 analytically ! ! A35 A(7,6,9) 107.5344 calculate D2E/DX2 analytically ! ! A36 A(8,6,9) 107.6101 calculate D2E/DX2 analytically ! ! A37 A(4,12,13) 112.1452 calculate D2E/DX2 analytically ! ! A38 A(4,12,14) 110.8257 calculate D2E/DX2 analytically ! ! A39 A(4,12,15) 110.9726 calculate D2E/DX2 analytically ! ! A40 A(13,12,14) 107.6801 calculate D2E/DX2 analytically ! ! A41 A(13,12,15) 107.4678 calculate D2E/DX2 analytically ! ! A42 A(14,12,15) 107.5484 calculate D2E/DX2 analytically ! ! D1 D(21,1,2,3) -179.857 calculate D2E/DX2 analytically ! ! D2 D(21,1,2,19) -58.2363 calculate D2E/DX2 analytically ! ! D3 D(21,1,2,20) 57.375 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,3) -59.6572 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,19) 61.9636 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,20) 177.5748 calculate D2E/DX2 analytically ! ! D7 D(23,1,2,3) 60.0649 calculate D2E/DX2 analytically ! ! D8 D(23,1,2,19) -178.3143 calculate D2E/DX2 analytically ! ! D9 D(23,1,2,20) -62.7031 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 176.6521 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,17) -59.8496 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,18) 54.8606 calculate D2E/DX2 analytically ! ! D13 D(19,2,3,4) 54.868 calculate D2E/DX2 analytically ! ! D14 D(19,2,3,17) 178.3663 calculate D2E/DX2 analytically ! ! D15 D(19,2,3,18) -66.9236 calculate D2E/DX2 analytically ! ! D16 D(20,2,3,4) -61.3135 calculate D2E/DX2 analytically ! ! D17 D(20,2,3,17) 62.1848 calculate D2E/DX2 analytically ! ! D18 D(20,2,3,18) 176.8949 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 66.6739 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,12) -168.4147 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,16) -51.3672 calculate D2E/DX2 analytically ! ! D22 D(17,3,4,5) -56.979 calculate D2E/DX2 analytically ! ! D23 D(17,3,4,12) 67.9324 calculate D2E/DX2 analytically ! ! D24 D(17,3,4,16) -175.0201 calculate D2E/DX2 analytically ! ! D25 D(18,3,4,5) -171.644 calculate D2E/DX2 analytically ! ! D26 D(18,3,4,12) -46.7326 calculate D2E/DX2 analytically ! ! D27 D(18,3,4,16) 70.3149 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -173.1581 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,10) -51.3904 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 63.8228 calculate D2E/DX2 analytically ! ! D31 D(12,4,5,6) 62.9746 calculate D2E/DX2 analytically ! ! D32 D(12,4,5,10) -175.2578 calculate D2E/DX2 analytically ! ! D33 D(12,4,5,11) -60.0446 calculate D2E/DX2 analytically ! ! D34 D(16,4,5,6) -55.1543 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,10) 66.6133 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,11) -178.1735 calculate D2E/DX2 analytically ! ! D37 D(3,4,12,13) 176.0289 calculate D2E/DX2 analytically ! ! D38 D(3,4,12,14) -63.5989 calculate D2E/DX2 analytically ! ! D39 D(3,4,12,15) 55.8257 calculate D2E/DX2 analytically ! ! D40 D(5,4,12,13) -58.9443 calculate D2E/DX2 analytically ! ! D41 D(5,4,12,14) 61.4278 calculate D2E/DX2 analytically ! ! D42 D(5,4,12,15) -179.1475 calculate D2E/DX2 analytically ! ! D43 D(16,4,12,13) 59.1045 calculate D2E/DX2 analytically ! ! D44 D(16,4,12,14) 179.4766 calculate D2E/DX2 analytically ! ! D45 D(16,4,12,15) -61.0987 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,7) 175.885 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,8) -64.119 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,9) 56.3779 calculate D2E/DX2 analytically ! ! D49 D(10,5,6,7) 53.6198 calculate D2E/DX2 analytically ! ! D50 D(10,5,6,8) 173.6159 calculate D2E/DX2 analytically ! ! D51 D(10,5,6,9) -65.8872 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,7) -61.5101 calculate D2E/DX2 analytically ! ! D53 D(11,5,6,8) 58.486 calculate D2E/DX2 analytically ! ! D54 D(11,5,6,9) 178.9829 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.039912 0.128590 -0.047210 2 6 0 -0.005759 0.011530 1.480324 3 6 0 1.387516 -0.147892 2.105701 4 6 0 1.428578 -0.191272 3.648469 5 6 0 0.745936 -1.456478 4.209494 6 6 0 0.602228 -1.489326 5.736259 7 1 0 0.046382 -2.377965 6.056979 8 1 0 1.573172 -1.511113 6.242778 9 1 0 0.057350 -0.609172 6.100623 10 1 0 -0.254058 -1.551752 3.768318 11 1 0 1.310822 -2.339875 3.875123 12 6 0 2.880222 -0.061354 4.137666 13 1 0 2.945400 -0.017839 5.229854 14 1 0 3.483537 -0.915238 3.801268 15 1 0 3.347180 0.849078 3.743550 16 1 0 0.869003 0.682627 4.020664 17 1 0 1.862962 -1.058436 1.708403 18 1 0 2.014453 0.689427 1.765276 19 1 0 -0.489168 0.905103 1.900922 20 1 0 -0.644656 -0.837814 1.753886 21 1 0 -0.964651 0.243899 -0.470291 22 1 0 0.635698 0.994298 -0.362205 23 1 0 0.490906 -0.763487 -0.499389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532693 0.000000 3 C 2.554898 1.535489 0.000000 4 C 3.960902 2.607547 1.543923 0.000000 5 C 4.596786 3.188803 2.559290 1.543209 0.000000 6 C 6.031779 4.553592 3.949312 2.593581 1.533865 7 H 6.598786 5.163155 4.731222 3.534546 2.179843 8 H 6.678583 5.243323 4.359845 2.914332 2.195803 9 H 6.191966 4.662233 4.235743 2.840417 2.183678 10 H 4.179500 2.782161 2.725781 2.167148 1.097133 11 H 4.805541 3.605212 2.818071 2.163731 1.100586 12 C 5.061287 3.923731 2.522804 1.537356 2.550824 13 H 6.025836 4.771706 3.493458 2.198092 2.819301 14 H 5.268673 4.291954 2.803047 2.184109 2.820292 15 H 5.082026 4.131087 2.741675 2.184583 3.507016 16 H 4.188310 2.769279 2.150744 1.102431 2.150947 17 H 2.795482 2.165402 1.101356 2.168990 2.767967 18 H 2.738331 2.149884 1.100020 2.159929 3.491167 19 H 2.162895 1.099572 2.161637 2.816684 3.525911 20 H 2.155578 1.097457 2.174739 2.881971 2.889032 21 H 1.096103 2.185948 3.510260 4.783419 5.264768 22 H 1.097102 2.184540 2.821417 4.256729 5.188342 23 H 1.097116 2.183253 2.823006 4.290849 4.766430 6 7 8 9 10 6 C 0.000000 7 H 1.096133 0.000000 8 H 1.095339 1.765515 0.000000 9 H 1.097417 1.769366 1.769582 0.000000 10 H 2.147071 2.451705 3.076260 2.534774 0.000000 11 H 2.165494 2.522054 2.522194 3.085348 1.755390 12 C 3.127915 4.132928 2.870832 3.481653 3.490188 13 H 2.812859 3.828660 2.266913 3.073881 3.837383 14 H 3.517912 4.363695 3.156824 4.137568 3.791550 15 H 4.119925 5.163432 3.868301 4.301775 4.328223 16 H 2.780614 3.767029 3.200960 2.579487 2.513443 17 H 4.242492 4.894000 4.566120 4.770081 2.994726 18 H 4.744475 5.630356 5.008506 4.930704 3.765794 19 H 4.651262 5.323359 5.379875 4.497688 3.094928 20 H 4.223563 4.622359 5.051955 4.408992 2.172605 21 H 6.631775 7.106448 7.388228 6.704411 4.657801 22 H 6.584890 7.274983 7.126132 6.683842 4.933078 23 H 6.278737 6.766838 6.869284 6.616037 4.403369 11 12 13 14 15 11 H 0.000000 12 C 2.779136 0.000000 13 H 3.146266 1.094996 0.000000 14 H 2.599179 1.098304 1.770812 0.000000 15 H 3.785959 1.096478 1.766938 1.770519 0.000000 16 H 3.058088 2.147603 2.502842 3.071986 2.499172 17 H 2.577134 2.816080 3.828202 2.650821 3.159642 18 H 3.758087 2.634665 3.656526 2.979668 2.390652 19 H 4.203250 4.158106 4.871331 4.765222 4.256288 20 H 3.252650 4.325513 5.063913 4.608660 4.768556 21 H 5.544032 6.009117 6.917272 6.275046 6.059256 22 H 5.433917 5.138203 6.134352 5.393610 4.922443 23 H 4.721612 5.263468 6.277321 5.241614 5.362947 16 17 18 19 20 16 H 0.000000 17 H 3.060360 0.000000 18 H 2.529600 1.755337 0.000000 19 H 2.527336 3.070026 2.516553 0.000000 20 H 3.121087 2.517716 3.066506 1.756005 0.000000 21 H 4.870672 3.799760 3.751176 2.507175 2.493885 22 H 4.400126 3.163433 2.553447 2.528839 3.077951 23 H 4.760786 2.616081 3.092065 3.083218 2.524337 21 22 23 21 H 0.000000 22 H 1.770847 0.000000 23 H 1.770401 1.769065 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.276548 -0.276161 0.097091 2 6 0 1.820050 -0.537020 -0.302552 3 6 0 0.868325 0.574529 0.162643 4 6 0 -0.604828 0.421319 -0.273299 5 6 0 -1.281241 -0.795241 0.392991 6 6 0 -2.693795 -1.107843 -0.116630 7 1 0 -3.082057 -2.022658 0.345834 8 1 0 -3.401974 -0.302820 0.107397 9 1 0 -2.696844 -1.259817 -1.203469 10 1 0 -0.656234 -1.683731 0.239198 11 1 0 -1.311881 -0.630048 1.480678 12 6 0 -1.371709 1.724311 0.005209 13 1 0 -2.405015 1.680030 -0.354421 14 1 0 -1.402222 1.936834 1.082323 15 1 0 -0.888360 2.576914 -0.486428 16 1 0 -0.613351 0.252616 -1.362712 17 1 0 0.911174 0.654882 1.260227 18 1 0 1.246170 1.533292 -0.222130 19 1 0 1.752993 -0.634375 -1.395751 20 1 0 1.505048 -1.504230 0.109383 21 1 0 3.936633 -1.080534 -0.247456 22 1 0 3.644569 0.664006 -0.332186 23 1 0 3.381252 -0.203723 1.186795 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3945133 1.2138638 1.0158881 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 260 primitive gaussians, 137 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2227883005 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 137 RedAO= T EigKep= 3.34D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "/scratch/webmo-13362/379073/Gau-29584.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -276.396582883 A.U. after 1 cycles NFock= 1 Conv=0.93D-09 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 137 NOA= 29 NOB= 29 NVA= 108 NVB= 108 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 2 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.35D-15 1.39D-09 XBig12= 4.44D+01 3.12D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.35D-15 1.39D-09 XBig12= 1.45D+00 2.37D-01. 69 vectors produced by pass 2 Test12= 4.35D-15 1.39D-09 XBig12= 5.45D-03 1.15D-02. 69 vectors produced by pass 3 Test12= 4.35D-15 1.39D-09 XBig12= 6.47D-06 5.28D-04. 69 vectors produced by pass 4 Test12= 4.35D-15 1.39D-09 XBig12= 3.50D-09 9.85D-06. 20 vectors produced by pass 5 Test12= 4.35D-15 1.39D-09 XBig12= 1.34D-12 1.42D-07. 3 vectors produced by pass 6 Test12= 4.35D-15 1.39D-09 XBig12= 5.39D-16 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 368 with 72 vectors. Isotropic polarizability for W= 0.000000 75.75 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18121 -10.17573 -10.17424 -10.17227 -10.17016 Alpha occ. eigenvalues -- -10.16968 -10.16745 -0.80937 -0.76237 -0.71989 Alpha occ. eigenvalues -- -0.67025 -0.62237 -0.58415 -0.54892 -0.46217 Alpha occ. eigenvalues -- -0.44787 -0.44221 -0.41432 -0.40203 -0.39399 Alpha occ. eigenvalues -- -0.37751 -0.37157 -0.35181 -0.34845 -0.33751 Alpha occ. eigenvalues -- -0.32489 -0.31207 -0.30324 -0.30063 Alpha virt. eigenvalues -- 0.08994 0.10318 0.11838 0.12297 0.13449 Alpha virt. eigenvalues -- 0.15479 0.16077 0.16817 0.17122 0.17586 Alpha virt. eigenvalues -- 0.18386 0.19076 0.19575 0.20373 0.22455 Alpha virt. eigenvalues -- 0.22932 0.24386 0.25339 0.26103 0.27617 Alpha virt. eigenvalues -- 0.28405 0.29133 0.49508 0.50963 0.51352 Alpha virt. eigenvalues -- 0.52043 0.53312 0.55849 0.57965 0.60868 Alpha virt. eigenvalues -- 0.61744 0.63508 0.64775 0.67354 0.70034 Alpha virt. eigenvalues -- 0.72868 0.73230 0.76891 0.80685 0.82083 Alpha virt. eigenvalues -- 0.84214 0.87260 0.87722 0.89204 0.89866 Alpha virt. eigenvalues -- 0.90175 0.91428 0.91921 0.92648 0.93847 Alpha virt. eigenvalues -- 0.94577 0.95892 0.96544 0.97618 0.98186 Alpha virt. eigenvalues -- 0.99384 1.02314 1.03630 1.06134 1.12560 Alpha virt. eigenvalues -- 1.24954 1.33863 1.41069 1.42443 1.46111 Alpha virt. eigenvalues -- 1.54172 1.56470 1.59981 1.68069 1.73230 Alpha virt. eigenvalues -- 1.76135 1.79412 1.85337 1.87262 1.90145 Alpha virt. eigenvalues -- 1.91632 1.95996 1.97322 1.97654 1.99657 Alpha virt. eigenvalues -- 2.01435 2.03244 2.06659 2.11926 2.16975 Alpha virt. eigenvalues -- 2.20900 2.24659 2.29007 2.30830 2.32936 Alpha virt. eigenvalues -- 2.34125 2.35565 2.40336 2.43853 2.48177 Alpha virt. eigenvalues -- 2.54264 2.59139 2.67111 2.71790 2.78688 Alpha virt. eigenvalues -- 2.83581 4.11630 4.19068 4.26580 4.33027 Alpha virt. eigenvalues -- 4.41665 4.48341 4.61148 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.068544 0.369266 -0.042209 0.003487 0.000199 -0.000001 2 C 0.369266 4.962875 0.386505 -0.031434 -0.005206 0.000149 3 C -0.042209 0.386505 5.017310 0.383935 -0.041389 0.004156 4 C 0.003487 -0.031434 0.383935 4.862723 0.392244 -0.039207 5 C 0.000199 -0.005206 -0.041389 0.392244 4.998400 0.369080 6 C -0.000001 0.000149 0.004156 -0.039207 0.369080 5.074142 7 H 0.000000 0.000000 -0.000130 0.003989 -0.027689 0.371548 8 H 0.000000 -0.000003 -0.000008 -0.005055 -0.032833 0.377695 9 H 0.000000 -0.000019 0.000077 -0.004572 -0.036079 0.376633 10 H -0.000156 0.001894 -0.005574 -0.037770 0.373002 -0.038660 11 H -0.000022 -0.000212 -0.004536 -0.038738 0.368815 -0.039494 12 C -0.000133 0.003995 -0.046330 0.372467 -0.050397 -0.004361 13 H 0.000002 -0.000137 0.004580 -0.027581 -0.004800 0.002186 14 H 0.000001 0.000016 -0.005538 -0.034334 -0.005747 -0.000302 15 H -0.000005 0.000022 -0.005113 -0.029574 0.005093 0.000073 16 H 0.000051 -0.005695 -0.048151 0.373983 -0.049935 -0.005056 17 H -0.002859 -0.040447 0.364467 -0.037191 -0.008715 0.000033 18 H -0.003821 -0.042269 0.367469 -0.036622 0.005148 -0.000157 19 H -0.038513 0.376134 -0.041453 -0.003858 -0.000495 -0.000028 20 H -0.037897 0.376061 -0.038373 -0.003988 0.001077 -0.000143 21 H 0.371429 -0.027591 0.004061 -0.000120 0.000002 0.000000 22 H 0.376941 -0.034598 -0.004578 -0.000001 -0.000002 0.000000 23 H 0.377457 -0.034982 -0.004268 0.000057 -0.000011 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 -0.000156 -0.000022 -0.000133 2 C 0.000000 -0.000003 -0.000019 0.001894 -0.000212 0.003995 3 C -0.000130 -0.000008 0.000077 -0.005574 -0.004536 -0.046330 4 C 0.003989 -0.005055 -0.004572 -0.037770 -0.038738 0.372467 5 C -0.027689 -0.032833 -0.036079 0.373002 0.368815 -0.050397 6 C 0.371548 0.377695 0.376633 -0.038660 -0.039494 -0.004361 7 H 0.580020 -0.031461 -0.031387 -0.003629 -0.002193 0.000122 8 H -0.031461 0.573586 -0.033022 0.005031 -0.004715 0.002301 9 H -0.031387 -0.033022 0.580673 -0.003833 0.005344 -0.000577 10 H -0.003629 0.005031 -0.003833 0.607157 -0.038866 0.005663 11 H -0.002193 -0.004715 0.005344 -0.038866 0.619057 -0.008060 12 C 0.000122 0.002301 -0.000577 0.005663 -0.008060 5.123459 13 H -0.000081 0.002866 0.000409 -0.000038 -0.000047 0.368783 14 H -0.000024 0.000285 0.000080 -0.000015 0.005756 0.371063 15 H 0.000000 -0.000119 -0.000028 -0.000176 -0.000029 0.369449 16 H -0.000019 -0.000205 0.005816 -0.003453 0.006661 -0.047601 17 H 0.000000 -0.000001 0.000011 -0.000057 0.005755 -0.003381 18 H 0.000002 -0.000001 0.000001 0.000013 -0.000037 -0.005564 19 H 0.000000 0.000001 -0.000001 0.000372 0.000050 0.000086 20 H 0.000008 0.000001 0.000014 0.005235 0.000254 0.000008 21 H 0.000000 0.000000 0.000000 0.000009 0.000000 0.000002 22 H 0.000000 0.000000 0.000000 0.000001 0.000001 -0.000007 23 H 0.000000 0.000000 0.000000 0.000012 -0.000001 0.000001 13 14 15 16 17 18 1 C 0.000002 0.000001 -0.000005 0.000051 -0.002859 -0.003821 2 C -0.000137 0.000016 0.000022 -0.005695 -0.040447 -0.042269 3 C 0.004580 -0.005538 -0.005113 -0.048151 0.364467 0.367469 4 C -0.027581 -0.034334 -0.029574 0.373983 -0.037191 -0.036622 5 C -0.004800 -0.005747 0.005093 -0.049935 -0.008715 0.005148 6 C 0.002186 -0.000302 0.000073 -0.005056 0.000033 -0.000157 7 H -0.000081 -0.000024 0.000000 -0.000019 0.000000 0.000002 8 H 0.002866 0.000285 -0.000119 -0.000205 -0.000001 -0.000001 9 H 0.000409 0.000080 -0.000028 0.005816 0.000011 0.000001 10 H -0.000038 -0.000015 -0.000176 -0.003453 -0.000057 0.000013 11 H -0.000047 0.005756 -0.000029 0.006661 0.005755 -0.000037 12 C 0.368783 0.371063 0.369449 -0.047601 -0.003381 -0.005564 13 H 0.576161 -0.032159 -0.030375 -0.003313 -0.000103 0.000061 14 H -0.032159 0.585348 -0.031746 0.005930 0.004419 -0.000253 15 H -0.030375 -0.031746 0.581345 -0.003215 -0.000238 0.005842 16 H -0.003313 0.005930 -0.003215 0.650607 0.006533 -0.002895 17 H -0.000103 0.004419 -0.000238 0.006533 0.624313 -0.039901 18 H 0.000061 -0.000253 0.005842 -0.002895 -0.039901 0.623766 19 H 0.000000 0.000008 -0.000003 0.006268 0.006054 -0.005080 20 H 0.000004 0.000002 0.000001 -0.000205 -0.005526 0.005909 21 H 0.000000 0.000000 0.000000 0.000000 -0.000044 0.000005 22 H 0.000000 0.000000 -0.000001 0.000003 -0.000386 0.005424 23 H 0.000000 -0.000001 0.000000 0.000009 0.004754 -0.000399 19 20 21 22 23 1 C -0.038513 -0.037897 0.371429 0.376941 0.377457 2 C 0.376134 0.376061 -0.027591 -0.034598 -0.034982 3 C -0.041453 -0.038373 0.004061 -0.004578 -0.004268 4 C -0.003858 -0.003988 -0.000120 -0.000001 0.000057 5 C -0.000495 0.001077 0.000002 -0.000002 -0.000011 6 C -0.000028 -0.000143 0.000000 0.000000 0.000000 7 H 0.000000 0.000008 0.000000 0.000000 0.000000 8 H 0.000001 0.000001 0.000000 0.000000 0.000000 9 H -0.000001 0.000014 0.000000 0.000000 0.000000 10 H 0.000372 0.005235 0.000009 0.000001 0.000012 11 H 0.000050 0.000254 0.000000 0.000001 -0.000001 12 C 0.000086 0.000008 0.000002 -0.000007 0.000001 13 H 0.000000 0.000004 0.000000 0.000000 0.000000 14 H 0.000008 0.000002 0.000000 0.000000 -0.000001 15 H -0.000003 0.000001 0.000000 -0.000001 0.000000 16 H 0.006268 -0.000205 0.000000 0.000003 0.000009 17 H 0.006054 -0.005526 -0.000044 -0.000386 0.004754 18 H -0.005080 0.005909 0.000005 0.005424 -0.000399 19 H 0.613568 -0.040350 -0.002672 -0.004561 0.005269 20 H -0.040350 0.604445 -0.002578 0.005167 -0.004535 21 H -0.002672 -0.002578 0.579568 -0.031413 -0.031399 22 H -0.004561 0.005167 -0.031413 0.580143 -0.032932 23 H 0.005269 -0.004535 -0.031399 -0.032932 0.579713 Mulliken charges: 1 1 C -0.441762 2 C -0.254326 3 C -0.244908 4 C -0.062840 5 C -0.249763 6 C -0.448287 7 H 0.140923 8 H 0.145657 9 H 0.140459 10 H 0.133837 11 H 0.125256 12 C -0.450989 13 H 0.143582 14 H 0.137208 15 H 0.138795 16 H 0.113882 17 H 0.122510 18 H 0.123358 19 H 0.129203 20 H 0.135411 21 H 0.140741 22 H 0.140798 23 H 0.141255 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018967 2 C 0.010288 3 C 0.000960 4 C 0.051042 5 C 0.009330 6 C -0.021249 12 C -0.031404 APT charges: 1 1 C 0.098745 2 C 0.119170 3 C 0.098042 4 C 0.128316 5 C 0.108065 6 C 0.086513 7 H -0.040691 8 H -0.026649 9 H -0.029853 10 H -0.049824 11 H -0.055287 12 C 0.059277 13 H -0.031571 14 H -0.026517 15 H -0.030733 16 H -0.077718 17 H -0.051844 18 H -0.062505 19 H -0.057393 20 H -0.048007 21 H -0.045508 22 H -0.033269 23 H -0.030761 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.010793 2 C 0.013770 3 C -0.016307 4 C 0.050599 5 C 0.002954 6 C -0.010679 12 C -0.029544 Electronic spatial extent (au): = 1255.0292 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0158 Y= -0.0688 Z= -0.0390 Tot= 0.0807 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.9963 YY= -48.2379 ZZ= -47.7510 XY= -0.0154 XZ= -0.2402 YZ= -0.2069 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6679 YY= 0.0905 ZZ= 0.5774 XY= -0.0154 XZ= -0.2402 YZ= -0.2069 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.6311 YYY= -1.6298 ZZZ= 0.3255 XYY= 1.3131 XXY= 0.0823 XXZ= -0.4348 XZZ= 0.1818 YZZ= 0.1210 YYZ= -0.5450 XYZ= -0.0723 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1280.0475 YYYY= -363.5411 ZZZZ= -114.9351 XXXY= -6.4184 XXXZ= -5.3023 YYYX= 4.2692 YYYZ= -3.7380 ZZZX= 1.3878 ZZZY= 1.7570 XXYY= -269.1238 XXZZ= -229.1997 YYZZ= -80.6574 XXYZ= -1.5788 YYXZ= -2.4740 ZZXY= 0.3428 N-N= 3.222227883005D+02 E-N=-1.282146790705D+03 KE= 2.735376592791D+02 Exact polarizability: 86.723 0.282 73.531 -0.098 -0.077 66.984 Approx polarizability: 99.542 0.377 99.241 -0.606 -0.296 100.148 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -17.7604 -6.0036 0.0002 0.0003 0.0006 11.8445 Low frequencies --- 49.7389 73.1987 117.4187 Diagonal vibrational polarizability: 0.8915978 1.0907781 1.1113219 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 -- 49.3518 73.1815 117.4054 Red. masses -- 1.5881 1.9062 2.4470 Frc consts -- 0.0023 0.0060 0.0199 IR Inten -- 0.0037 0.0121 0.0010 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 -0.05 -0.01 -0.02 0.13 0.07 0.13 -0.09 2 6 -0.01 -0.07 0.14 0.04 0.05 -0.08 0.06 0.01 0.01 3 6 0.01 0.01 -0.03 0.00 0.01 -0.06 -0.01 -0.11 0.17 4 6 0.01 0.00 -0.03 0.00 -0.02 -0.06 0.03 -0.08 0.03 5 6 0.03 -0.05 -0.10 0.05 -0.05 -0.08 -0.08 -0.03 0.01 6 6 -0.03 0.06 0.01 -0.06 0.07 0.14 -0.11 0.10 0.01 7 1 0.00 0.00 -0.09 0.01 0.00 0.06 -0.17 0.10 -0.05 8 1 0.01 0.04 0.22 0.01 0.05 0.43 -0.04 0.14 0.08 9 1 -0.16 0.23 -0.01 -0.29 0.26 0.12 -0.14 0.19 0.00 10 1 -0.02 -0.05 -0.26 -0.02 -0.07 -0.29 -0.14 -0.08 0.00 11 1 0.15 -0.17 -0.07 0.25 -0.17 -0.06 -0.07 -0.05 0.01 12 6 -0.01 -0.02 0.05 -0.03 -0.04 -0.02 0.04 -0.04 -0.12 13 1 0.01 0.01 -0.02 -0.01 -0.04 -0.08 0.09 -0.02 -0.25 14 1 -0.07 -0.12 0.06 -0.08 -0.11 -0.01 -0.09 0.01 -0.13 15 1 0.02 0.02 0.15 -0.01 -0.01 0.05 0.14 -0.08 -0.09 16 1 0.00 0.06 -0.04 0.00 0.01 -0.07 0.13 -0.12 0.04 17 1 0.00 0.17 -0.04 -0.01 -0.03 -0.05 -0.08 -0.31 0.19 18 1 0.03 -0.05 -0.16 -0.02 0.03 -0.02 -0.01 -0.03 0.37 19 1 -0.10 -0.33 0.17 0.17 0.19 -0.10 -0.01 0.11 0.00 20 1 0.05 0.02 0.39 -0.02 0.01 -0.24 0.17 -0.06 -0.06 21 1 0.00 -0.03 0.12 0.03 0.04 0.08 0.13 0.24 -0.24 22 1 -0.03 -0.05 -0.33 0.05 0.05 0.33 -0.09 0.22 -0.03 23 1 0.10 0.35 -0.07 -0.14 -0.19 0.16 0.16 0.03 -0.10 4 5 6 A A A Frequencies -- 174.2460 218.8178 245.7666 Red. masses -- 2.0726 1.0393 1.4060 Frc consts -- 0.0371 0.0293 0.0500 IR Inten -- 0.0151 0.0183 0.0307 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.14 0.08 0.01 0.01 0.00 0.02 -0.01 0.02 2 6 0.07 -0.05 -0.05 0.01 0.00 -0.01 0.04 0.04 -0.08 3 6 0.00 -0.09 -0.12 0.00 0.00 -0.01 0.02 0.01 -0.03 4 6 -0.03 -0.05 -0.03 0.01 0.00 -0.02 0.00 -0.04 0.05 5 6 -0.08 -0.01 0.01 0.00 0.01 -0.02 -0.03 0.00 0.09 6 6 -0.08 0.01 -0.01 -0.01 0.01 0.02 0.00 0.06 -0.04 7 1 -0.18 0.13 0.13 -0.15 0.22 0.33 -0.02 -0.03 -0.25 8 1 -0.03 0.11 -0.20 0.09 0.18 -0.30 -0.03 0.01 0.06 9 1 -0.03 -0.18 0.01 0.03 -0.38 0.07 0.08 0.27 -0.07 10 1 -0.10 -0.03 0.07 -0.01 -0.01 0.00 -0.05 -0.02 0.18 11 1 -0.10 0.04 0.00 0.02 0.04 -0.02 -0.12 0.06 0.08 12 6 0.11 0.01 0.10 -0.02 -0.02 0.03 -0.04 -0.06 0.01 13 1 0.01 0.06 0.40 0.10 0.12 -0.33 0.01 -0.05 -0.15 14 1 0.44 0.06 0.10 -0.37 -0.27 0.07 -0.21 -0.12 0.02 15 1 0.03 -0.05 -0.08 0.19 0.07 0.39 0.02 -0.02 0.13 16 1 -0.14 -0.03 -0.03 0.01 0.03 -0.02 -0.03 -0.09 0.05 17 1 0.02 -0.02 -0.13 0.00 0.00 -0.01 0.09 0.01 -0.04 18 1 -0.03 -0.09 -0.17 0.01 -0.01 -0.02 -0.04 0.02 -0.06 19 1 0.16 -0.09 -0.05 0.02 0.00 -0.01 0.09 0.09 -0.09 20 1 0.12 -0.06 -0.03 0.01 0.00 -0.01 0.00 0.02 -0.14 21 1 0.14 0.20 0.21 0.01 0.01 0.01 -0.04 -0.23 0.42 22 1 -0.07 0.15 0.05 0.00 0.01 0.01 0.22 -0.22 -0.28 23 1 -0.13 0.23 0.08 0.00 0.01 0.00 -0.12 0.39 0.01 7 8 9 A A A Frequencies -- 249.8278 279.3260 331.5233 Red. masses -- 1.3153 1.6165 2.7843 Frc consts -- 0.0484 0.0743 0.1803 IR Inten -- 0.0157 0.0377 0.0683 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.08 -0.06 -0.02 0.21 -0.07 -0.01 2 6 -0.01 0.03 -0.03 0.03 0.07 0.04 0.13 0.06 0.05 3 6 -0.02 -0.02 0.09 0.02 0.08 0.01 0.02 0.04 -0.02 4 6 0.00 0.03 -0.03 0.01 -0.04 0.01 -0.05 0.04 -0.04 5 6 0.02 -0.01 -0.08 -0.01 -0.05 -0.01 -0.15 0.05 -0.04 6 6 -0.01 -0.05 0.05 -0.04 0.09 -0.03 -0.16 -0.15 0.02 7 1 0.00 0.04 0.24 -0.25 0.29 0.18 0.09 -0.27 0.00 8 1 0.02 0.00 -0.05 0.10 0.28 -0.28 -0.31 -0.32 0.16 9 1 -0.09 -0.25 0.07 0.01 -0.18 0.01 -0.25 -0.08 0.01 10 1 0.03 0.01 -0.16 -0.07 -0.08 -0.05 -0.11 0.07 0.05 11 1 0.10 -0.06 -0.07 0.01 -0.08 -0.01 -0.19 0.11 -0.05 12 6 0.03 0.04 -0.02 -0.08 -0.09 0.01 0.00 0.06 0.02 13 1 -0.02 0.02 0.11 -0.17 -0.27 0.29 0.02 0.12 -0.05 14 1 0.16 0.12 -0.03 0.18 0.07 -0.01 -0.07 -0.04 0.04 15 1 -0.03 0.01 -0.13 -0.33 -0.11 -0.25 0.06 0.10 0.14 16 1 0.06 0.08 -0.03 0.03 -0.04 0.01 -0.05 0.07 -0.04 17 1 -0.10 -0.22 0.11 0.02 0.15 0.00 -0.01 0.10 -0.03 18 1 0.01 0.04 0.29 -0.05 0.08 -0.06 -0.04 0.04 -0.06 19 1 -0.01 0.13 -0.03 0.01 0.06 0.04 0.15 0.02 0.05 20 1 -0.02 0.00 -0.11 -0.01 0.09 0.05 0.12 0.07 0.06 21 1 -0.10 -0.23 0.36 -0.03 -0.12 -0.09 0.06 -0.15 -0.10 22 1 0.15 -0.22 -0.32 0.16 -0.09 -0.01 0.31 -0.11 -0.01 23 1 -0.10 0.38 -0.02 0.16 -0.12 -0.02 0.31 -0.13 -0.01 10 11 12 A A A Frequencies -- 378.0259 443.8114 506.8394 Red. masses -- 2.2539 2.1909 2.5529 Frc consts -- 0.1898 0.2543 0.3864 IR Inten -- 0.0878 0.2641 0.2135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.01 0.04 0.01 0.02 -0.11 0.03 -0.01 2 6 -0.06 0.12 0.02 0.06 -0.09 -0.05 -0.05 -0.03 -0.05 3 6 -0.03 0.11 -0.01 0.06 -0.04 -0.02 0.19 0.08 0.04 4 6 -0.02 -0.09 0.08 -0.05 0.07 0.18 0.18 0.03 0.08 5 6 -0.02 -0.16 0.02 0.00 -0.08 0.00 -0.07 0.05 -0.06 6 6 -0.04 -0.04 -0.02 -0.01 -0.02 -0.02 -0.13 -0.06 -0.01 7 1 -0.14 -0.01 -0.05 -0.10 0.04 0.03 0.07 -0.08 0.12 8 1 0.04 0.03 -0.03 0.04 0.05 -0.10 -0.23 -0.16 0.02 9 1 -0.02 -0.02 -0.02 0.02 -0.09 -0.01 -0.24 -0.16 0.01 10 1 -0.03 -0.14 -0.13 0.03 0.00 -0.32 -0.13 -0.01 0.01 11 1 0.01 -0.32 0.05 0.08 -0.41 0.05 -0.14 0.04 -0.06 12 6 0.18 0.04 -0.03 -0.11 0.15 -0.04 0.03 -0.09 0.00 13 1 0.21 0.31 -0.16 -0.06 0.03 -0.17 0.05 -0.33 -0.03 14 1 0.12 0.11 -0.05 -0.26 0.43 -0.10 -0.05 -0.04 -0.02 15 1 0.47 -0.11 -0.01 -0.08 0.03 -0.21 -0.14 -0.01 -0.04 16 1 -0.01 -0.12 0.09 -0.10 0.09 0.17 0.31 0.06 0.07 17 1 0.07 0.30 -0.03 0.26 0.03 -0.04 0.37 0.20 0.02 18 1 -0.16 0.08 -0.21 0.06 -0.09 -0.15 0.18 0.01 -0.14 19 1 -0.09 0.13 0.02 0.09 -0.10 -0.06 -0.10 0.00 -0.04 20 1 -0.12 0.14 0.01 0.10 -0.10 -0.05 -0.12 0.01 -0.03 21 1 -0.14 -0.09 -0.04 0.14 0.06 0.08 0.03 0.11 0.08 22 1 0.06 -0.05 -0.01 -0.01 0.03 0.03 -0.20 0.07 0.02 23 1 -0.01 -0.04 -0.01 -0.04 0.04 0.02 -0.23 0.07 0.00 13 14 15 A A A Frequencies -- 745.0337 776.5768 811.5521 Red. masses -- 1.1993 1.4005 1.4956 Frc consts -- 0.3922 0.4976 0.5804 IR Inten -- 2.2160 2.8848 0.5148 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.01 0.01 0.00 -0.01 -0.02 0.01 2 6 0.01 0.03 -0.06 0.00 0.03 -0.02 0.00 -0.03 0.03 3 6 0.05 0.05 -0.03 -0.04 -0.03 -0.02 0.07 0.05 0.00 4 6 0.02 0.01 -0.02 -0.02 0.00 0.06 0.03 0.03 -0.10 5 6 0.00 -0.06 0.03 -0.03 0.12 0.01 -0.02 -0.05 0.11 6 6 -0.03 -0.02 0.00 0.01 0.04 0.01 -0.06 -0.02 0.02 7 1 -0.13 0.00 -0.05 0.25 -0.07 0.00 -0.20 -0.09 -0.22 8 1 0.04 0.04 0.01 -0.30 -0.18 -0.21 -0.16 -0.04 -0.23 9 1 -0.03 0.03 -0.01 0.29 -0.10 0.03 0.35 0.05 0.01 10 1 0.01 -0.07 0.10 -0.15 0.13 -0.49 -0.13 -0.07 -0.22 11 1 -0.05 0.00 0.02 0.30 -0.27 0.08 0.30 -0.22 0.14 12 6 -0.01 0.02 0.00 0.05 -0.08 -0.01 -0.01 0.05 -0.03 13 1 -0.01 0.04 0.00 0.07 -0.16 -0.05 -0.06 0.06 0.10 14 1 -0.01 0.01 0.00 -0.01 -0.05 -0.01 0.08 -0.19 0.02 15 1 -0.01 0.03 0.01 0.03 -0.08 -0.02 -0.11 0.19 0.13 16 1 -0.03 0.01 -0.02 -0.08 -0.07 0.07 0.00 -0.12 -0.08 17 1 -0.02 -0.39 0.00 -0.02 -0.10 -0.02 -0.09 -0.05 0.01 18 1 0.05 0.21 0.37 -0.11 0.03 0.04 0.21 0.06 0.14 19 1 -0.13 -0.47 0.00 -0.05 -0.17 0.00 0.12 0.17 0.00 20 1 0.02 0.23 0.44 0.05 0.09 0.17 -0.16 -0.06 -0.17 21 1 0.01 -0.02 0.08 -0.05 -0.05 0.02 0.07 0.08 -0.05 22 1 0.14 0.02 0.16 0.14 -0.01 0.07 -0.23 0.01 -0.12 23 1 -0.23 -0.11 0.02 -0.06 -0.07 0.01 0.14 0.11 -0.01 16 17 18 A A A Frequencies -- 882.0363 902.7528 951.2070 Red. masses -- 1.3715 1.6137 1.8255 Frc consts -- 0.6286 0.7748 0.9732 IR Inten -- 0.8627 0.7135 1.9556 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.05 -0.07 0.06 -0.02 -0.10 0.01 0.01 2 6 0.00 0.04 0.05 0.01 0.08 0.04 0.06 0.05 0.03 3 6 0.01 -0.03 -0.12 -0.01 -0.14 -0.01 0.13 -0.03 0.00 4 6 0.04 0.03 0.04 0.08 0.02 -0.03 -0.04 -0.11 0.00 5 6 0.01 -0.01 0.00 0.01 -0.03 0.03 -0.05 0.02 -0.04 6 6 -0.01 0.00 -0.02 -0.04 -0.02 0.01 0.07 0.05 0.00 7 1 0.01 0.02 0.04 -0.18 -0.02 -0.11 0.35 0.01 0.16 8 1 0.01 0.00 0.04 0.00 0.03 -0.06 -0.06 -0.08 0.05 9 1 -0.10 -0.02 -0.01 0.09 0.05 0.00 -0.04 -0.09 0.02 10 1 0.01 -0.02 0.06 0.02 -0.03 0.02 -0.14 -0.05 -0.06 11 1 -0.08 -0.01 0.00 0.10 0.01 0.03 -0.12 -0.07 -0.03 12 6 0.04 -0.02 0.03 0.01 0.07 0.00 -0.10 0.05 -0.02 13 1 0.11 -0.25 -0.15 0.02 -0.20 0.01 -0.19 0.45 0.17 14 1 -0.18 0.20 -0.02 -0.09 -0.03 0.02 0.18 -0.10 0.02 15 1 -0.03 -0.06 -0.11 -0.24 0.25 0.06 0.12 -0.01 0.10 16 1 -0.18 0.13 0.03 0.12 0.03 -0.03 0.05 -0.29 0.02 17 1 -0.09 -0.35 -0.09 0.06 0.11 -0.03 0.27 -0.12 0.01 18 1 0.05 0.09 0.21 0.02 -0.24 -0.23 0.08 -0.01 0.03 19 1 0.34 0.04 0.03 -0.07 0.05 0.04 0.19 -0.02 0.03 20 1 -0.18 0.06 -0.05 0.32 -0.01 0.07 0.03 0.07 0.07 21 1 -0.24 -0.03 -0.24 -0.44 -0.22 -0.06 -0.30 -0.08 -0.14 22 1 -0.17 -0.06 -0.21 0.36 -0.06 0.09 -0.04 -0.05 -0.09 23 1 0.40 0.06 -0.01 -0.08 -0.19 0.00 0.09 -0.04 -0.01 19 20 21 A A A Frequencies -- 987.5894 1002.9381 1043.3384 Red. masses -- 1.2525 1.7922 1.6220 Frc consts -- 0.7197 1.0622 1.0403 IR Inten -- 1.4938 2.6401 1.7239 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 0.06 -0.02 0.00 0.06 0.02 0.07 2 6 -0.03 -0.01 -0.02 -0.05 0.01 -0.01 -0.09 0.00 -0.07 3 6 -0.05 0.00 -0.02 -0.06 -0.02 -0.02 -0.06 -0.03 0.00 4 6 0.02 0.03 0.04 0.12 -0.10 -0.02 0.05 -0.03 0.05 5 6 -0.03 0.00 0.03 -0.05 -0.07 -0.03 0.10 0.04 -0.01 6 6 0.04 -0.01 -0.04 0.06 0.08 0.03 -0.08 -0.02 -0.01 7 1 0.07 0.08 0.16 0.39 -0.04 0.09 -0.15 -0.04 -0.10 8 1 0.17 0.05 0.18 -0.22 -0.15 -0.05 -0.10 -0.01 -0.10 9 1 -0.29 -0.04 -0.03 0.16 -0.12 0.05 0.03 0.02 -0.02 10 1 0.10 0.12 -0.11 -0.39 -0.34 0.12 0.10 0.02 0.06 11 1 -0.26 -0.31 0.08 -0.05 0.04 -0.04 0.24 0.21 -0.03 12 6 0.05 0.03 -0.07 -0.01 0.12 0.05 -0.05 0.02 -0.02 13 1 -0.01 -0.17 0.14 0.03 -0.12 -0.05 -0.10 0.22 0.11 14 1 0.09 -0.38 0.02 -0.20 0.20 0.02 0.13 -0.09 0.01 15 1 -0.26 0.36 0.20 -0.18 0.19 -0.01 0.07 0.01 0.07 16 1 0.05 -0.33 0.09 0.13 0.03 -0.04 0.41 -0.06 0.06 17 1 -0.03 -0.04 -0.02 -0.13 0.01 -0.02 0.34 -0.11 -0.01 18 1 -0.07 0.03 0.02 -0.19 0.03 -0.03 -0.28 0.02 -0.08 19 1 0.03 -0.05 -0.02 -0.13 0.00 -0.01 0.11 -0.22 -0.06 20 1 -0.05 0.01 0.00 -0.19 0.07 0.01 -0.20 0.09 0.07 21 1 0.05 0.02 -0.01 0.21 0.08 0.07 -0.05 0.01 -0.12 22 1 -0.01 0.00 -0.02 -0.05 0.04 0.03 0.01 -0.04 -0.10 23 1 0.08 0.02 0.01 -0.01 0.06 0.01 0.37 0.05 0.04 22 23 24 A A A Frequencies -- 1054.4825 1059.6191 1096.1116 Red. masses -- 2.1907 1.9614 1.8455 Frc consts -- 1.4352 1.2975 1.3064 IR Inten -- 0.3412 0.3844 1.4179 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.04 -0.13 -0.09 -0.04 -0.03 0.07 0.02 2 6 0.06 -0.02 0.04 0.21 0.01 -0.01 0.04 -0.13 -0.05 3 6 -0.04 0.02 -0.02 -0.09 0.04 0.04 -0.11 0.12 0.02 4 6 0.06 -0.06 0.01 0.01 -0.04 0.02 0.04 0.10 0.01 5 6 0.20 0.04 0.08 -0.01 0.02 -0.03 -0.02 -0.08 0.02 6 6 -0.14 0.04 -0.12 0.00 -0.02 0.03 0.01 0.05 0.01 7 1 0.23 0.01 0.15 -0.15 -0.02 -0.09 0.20 -0.02 0.04 8 1 -0.34 -0.17 0.01 0.06 0.05 -0.04 -0.15 -0.09 -0.03 9 1 -0.42 -0.22 -0.08 0.12 0.08 0.01 0.07 -0.08 0.03 10 1 0.13 -0.02 0.06 0.06 0.07 -0.01 -0.18 -0.21 0.12 11 1 0.12 -0.05 0.10 0.09 0.11 -0.05 -0.13 -0.05 0.01 12 6 -0.04 0.04 0.02 0.03 0.04 0.00 0.00 -0.04 -0.02 13 1 -0.04 0.12 0.01 0.03 -0.14 0.00 -0.03 0.11 0.03 14 1 -0.02 0.09 0.01 -0.07 -0.02 0.01 0.13 -0.08 -0.01 15 1 0.06 -0.02 0.01 -0.13 0.14 0.02 0.12 -0.09 0.02 16 1 -0.15 -0.29 0.05 0.20 0.02 0.01 0.22 0.20 0.00 17 1 -0.35 0.05 -0.01 0.00 0.11 0.03 -0.13 0.08 0.02 18 1 0.05 0.02 0.07 -0.49 0.17 -0.03 0.10 0.06 0.07 19 1 -0.02 0.11 0.03 0.37 -0.19 0.00 0.29 -0.18 -0.07 20 1 0.17 -0.10 -0.06 0.13 0.08 0.10 0.32 -0.24 -0.09 21 1 0.04 -0.01 0.07 0.07 0.07 -0.03 -0.33 -0.13 -0.11 22 1 -0.01 0.02 0.05 -0.42 -0.01 -0.11 0.25 -0.07 -0.03 23 1 -0.21 -0.03 -0.02 -0.16 0.07 -0.05 0.15 -0.13 0.01 25 26 27 A A A Frequencies -- 1177.0901 1185.4358 1214.1637 Red. masses -- 2.0114 2.0394 1.9941 Frc consts -- 1.6420 1.6885 1.7320 IR Inten -- 1.3624 2.3910 0.1441 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.01 0.01 -0.05 -0.05 0.01 0.02 -0.06 2 6 0.03 0.10 0.01 0.02 0.06 0.08 -0.02 -0.04 0.09 3 6 0.00 -0.09 0.02 -0.07 -0.07 -0.11 0.01 0.04 -0.09 4 6 -0.10 0.14 0.01 0.16 0.10 0.05 -0.04 -0.03 0.16 5 6 0.07 -0.12 0.03 -0.05 0.02 0.02 0.04 -0.02 -0.14 6 6 -0.03 0.09 -0.02 0.02 -0.04 0.02 -0.03 0.02 0.08 7 1 0.29 -0.02 0.05 -0.13 0.00 -0.02 -0.04 -0.09 -0.16 8 1 -0.31 -0.16 -0.05 0.14 0.07 0.03 -0.13 0.00 -0.19 9 1 0.00 -0.17 0.02 0.02 0.07 0.00 0.32 0.05 0.07 10 1 0.01 -0.18 0.22 -0.10 0.00 -0.07 0.09 -0.04 0.19 11 1 -0.05 0.06 0.01 -0.13 -0.19 0.05 -0.06 0.30 -0.19 12 6 0.03 -0.04 -0.08 -0.10 -0.05 -0.02 0.02 0.02 -0.07 13 1 -0.01 -0.06 0.07 -0.14 0.39 0.06 -0.04 -0.06 0.14 14 1 0.16 -0.30 -0.02 0.24 0.00 -0.02 0.07 -0.27 0.00 15 1 0.01 0.05 0.07 0.29 -0.23 0.04 -0.09 0.20 0.13 16 1 -0.06 0.40 -0.03 0.38 0.12 0.05 -0.12 -0.16 0.18 17 1 0.30 -0.01 0.00 -0.23 -0.11 -0.10 -0.08 -0.21 -0.06 18 1 -0.01 -0.14 -0.11 0.01 -0.06 0.00 0.09 0.11 0.17 19 1 -0.03 -0.01 0.03 -0.02 0.16 0.07 0.02 0.22 0.06 20 1 -0.05 0.17 0.12 -0.05 0.04 -0.02 0.01 -0.15 -0.15 21 1 0.18 0.08 0.02 0.19 0.04 0.11 0.01 -0.05 0.11 22 1 -0.24 0.02 -0.02 -0.10 0.06 0.08 0.14 0.04 0.12 23 1 -0.06 0.11 -0.01 -0.25 0.04 -0.03 -0.20 -0.08 -0.02 28 29 30 A A A Frequencies -- 1274.4260 1310.0616 1328.0179 Red. masses -- 1.3753 1.2525 1.2530 Frc consts -- 1.3160 1.2666 1.3020 IR Inten -- 2.7816 1.9268 3.2890 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.08 -0.01 0.03 0.02 -0.01 -0.05 0.03 2 6 -0.02 -0.05 0.10 0.05 -0.04 -0.02 -0.02 0.04 -0.01 3 6 -0.01 0.02 -0.02 0.05 -0.02 0.01 -0.03 0.04 -0.05 4 6 -0.05 -0.01 -0.03 0.04 -0.01 0.06 -0.02 -0.04 0.05 5 6 -0.02 0.00 0.06 -0.01 0.03 0.01 -0.06 -0.01 0.02 6 6 0.02 -0.01 -0.06 0.02 -0.03 -0.03 0.02 -0.02 -0.05 7 1 0.04 0.06 0.10 -0.05 0.04 0.05 0.03 0.05 0.10 8 1 0.07 -0.01 0.12 0.12 0.03 0.08 0.12 0.02 0.12 9 1 -0.18 -0.03 -0.05 -0.12 0.03 -0.04 -0.12 0.00 -0.05 10 1 -0.10 -0.04 -0.06 -0.29 -0.18 0.00 -0.14 -0.05 -0.04 11 1 0.27 0.07 0.06 0.27 0.11 0.01 0.49 0.30 -0.01 12 6 0.02 0.00 0.01 -0.01 0.00 -0.07 0.01 0.01 -0.01 13 1 0.03 -0.06 -0.02 -0.08 0.08 0.11 -0.01 -0.04 0.05 14 1 -0.04 0.01 0.00 0.11 -0.16 -0.03 -0.02 -0.04 0.00 15 1 -0.05 0.02 -0.03 0.01 0.09 0.11 -0.03 0.05 0.03 16 1 0.26 0.20 -0.07 -0.39 0.39 0.00 0.18 0.08 0.03 17 1 0.42 -0.22 -0.02 -0.26 0.13 0.01 0.04 -0.11 -0.04 18 1 -0.22 0.13 0.04 -0.33 0.12 0.00 0.36 -0.07 0.07 19 1 0.34 0.11 0.06 -0.23 0.06 -0.01 -0.22 0.04 0.00 20 1 -0.24 -0.08 -0.15 -0.23 0.06 0.00 0.48 -0.11 0.02 21 1 0.00 -0.07 0.15 -0.13 -0.04 -0.05 0.09 0.06 -0.05 22 1 0.20 0.07 0.16 0.05 -0.02 -0.05 -0.14 -0.03 -0.05 23 1 -0.23 -0.12 -0.04 0.05 -0.06 0.02 0.09 0.10 0.01 31 32 33 A A A Frequencies -- 1343.2042 1366.5418 1381.3684 Red. masses -- 1.1303 1.1952 1.3536 Frc consts -- 1.2015 1.3150 1.5219 IR Inten -- 1.3393 0.9178 1.1719 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.04 0.00 0.03 0.00 0.01 -0.02 -0.02 2 6 -0.01 0.04 -0.02 0.04 -0.01 -0.02 -0.10 0.04 0.00 3 6 -0.04 -0.02 0.05 0.05 -0.03 -0.02 0.02 0.01 0.02 4 6 0.00 0.02 0.03 -0.06 -0.01 0.03 0.06 -0.11 0.01 5 6 0.02 0.02 -0.02 -0.04 -0.05 0.02 -0.03 0.00 0.01 6 6 0.01 -0.03 -0.01 -0.01 0.03 -0.02 -0.02 0.01 0.00 7 1 -0.07 0.01 0.00 0.13 0.01 0.06 0.08 -0.01 0.03 8 1 0.09 0.03 0.02 -0.04 -0.02 0.05 -0.01 0.02 0.01 9 1 -0.06 0.04 -0.02 0.05 -0.06 0.00 0.09 -0.01 0.01 10 1 -0.32 -0.23 0.03 0.32 0.22 -0.02 0.32 0.26 -0.04 11 1 0.14 0.13 -0.03 0.16 0.12 0.00 -0.05 -0.09 0.03 12 6 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 -0.04 13 1 0.00 -0.06 0.01 0.00 -0.01 0.03 -0.07 0.14 0.11 14 1 0.01 -0.04 0.01 -0.07 0.02 0.00 0.00 0.00 -0.04 15 1 0.03 -0.01 0.01 -0.03 0.02 -0.01 -0.06 0.12 0.10 16 1 -0.18 -0.23 0.07 0.49 0.07 0.01 -0.26 0.54 -0.08 17 1 -0.11 0.16 0.04 -0.51 0.17 -0.01 -0.11 0.04 0.02 18 1 0.42 -0.24 -0.06 0.16 -0.06 0.00 0.07 -0.04 -0.04 19 1 0.49 -0.22 -0.03 0.01 -0.04 -0.02 0.46 -0.17 -0.02 20 1 -0.26 0.15 0.06 -0.38 0.15 0.03 0.22 -0.06 0.00 21 1 0.06 0.01 0.04 -0.09 -0.03 -0.03 0.12 0.04 0.06 22 1 0.06 0.03 0.06 0.05 0.00 -0.03 0.03 0.03 0.09 23 1 -0.09 0.00 -0.03 -0.05 -0.05 0.00 0.00 0.06 -0.02 34 35 36 A A A Frequencies -- 1406.2941 1423.6698 1438.2169 Red. masses -- 1.4888 1.5244 1.2648 Frc consts -- 1.7348 1.8204 1.5415 IR Inten -- 0.6933 1.4206 3.3962 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.02 -0.02 0.00 -0.03 0.00 -0.01 2 6 -0.01 -0.01 0.01 -0.12 0.03 0.00 0.00 0.00 0.00 3 6 -0.01 -0.02 0.02 0.14 -0.04 -0.01 0.00 0.00 0.00 4 6 0.09 0.10 -0.01 -0.06 0.07 0.00 0.02 -0.02 0.00 5 6 -0.10 -0.10 -0.01 0.02 0.00 0.00 -0.04 -0.02 0.00 6 6 0.00 0.03 -0.02 0.03 0.00 0.00 0.09 0.03 0.03 7 1 0.13 0.00 0.02 -0.10 0.02 -0.05 -0.31 0.07 -0.21 8 1 -0.01 -0.01 0.09 -0.05 -0.06 -0.03 -0.28 -0.24 -0.12 9 1 0.03 -0.12 0.00 -0.13 -0.01 0.00 -0.36 -0.11 0.04 10 1 0.33 0.20 -0.01 -0.21 -0.17 0.02 0.15 0.12 0.00 11 1 0.38 0.35 -0.06 0.02 0.05 -0.01 0.09 0.03 0.00 12 6 -0.02 -0.04 0.01 0.01 -0.01 0.01 -0.05 0.08 0.01 13 1 0.00 0.14 -0.06 0.02 0.01 0.00 0.02 -0.35 -0.11 14 1 0.07 0.17 -0.03 -0.04 0.02 0.00 0.20 -0.32 0.09 15 1 -0.01 0.00 0.07 -0.02 -0.02 -0.02 0.30 -0.22 -0.14 16 1 -0.39 -0.44 0.07 0.22 -0.20 0.05 -0.04 0.06 -0.01 17 1 0.12 0.05 0.01 -0.41 0.13 0.00 -0.02 0.02 0.00 18 1 -0.22 0.07 0.02 -0.46 0.20 0.01 0.01 0.01 0.02 19 1 0.07 0.00 0.00 0.30 -0.09 -0.02 0.02 -0.01 0.00 20 1 -0.01 -0.01 -0.01 0.42 -0.15 -0.01 -0.02 0.00 0.00 21 1 0.00 -0.02 0.02 0.04 0.00 0.00 0.09 0.06 0.05 22 1 0.00 0.01 0.01 -0.06 0.03 0.05 0.11 -0.03 0.05 23 1 -0.02 -0.02 0.00 -0.02 0.08 -0.01 0.12 0.01 -0.02 37 38 39 A A A Frequencies -- 1441.3731 1444.2415 1510.4266 Red. masses -- 1.2399 1.2238 1.0712 Frc consts -- 1.5177 1.5040 1.4399 IR Inten -- 1.6900 1.3715 0.0926 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.02 0.03 0.03 0.00 0.01 0.00 0.00 0.00 2 6 -0.02 0.00 0.00 -0.02 0.00 0.00 0.01 0.03 0.02 3 6 -0.01 0.01 0.00 0.02 -0.01 0.00 -0.01 -0.04 -0.03 4 6 0.01 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 -0.03 6 6 0.04 0.01 0.01 -0.08 -0.02 -0.03 0.00 -0.01 0.01 7 1 -0.13 0.02 -0.09 0.28 -0.02 0.24 0.08 -0.03 0.01 8 1 -0.11 -0.09 -0.07 0.24 0.19 0.19 0.00 0.05 -0.16 9 1 -0.16 -0.04 0.02 0.39 0.09 -0.04 -0.09 0.11 -0.01 10 1 0.03 0.03 -0.02 0.03 0.01 0.04 0.06 0.00 0.33 11 1 0.00 0.00 0.00 0.04 -0.03 0.01 0.20 -0.27 0.03 12 6 0.00 0.00 0.00 -0.05 0.08 0.02 0.02 0.00 0.01 13 1 -0.01 0.00 0.02 0.05 -0.33 -0.18 -0.02 0.15 0.09 14 1 -0.01 0.01 0.00 0.22 -0.36 0.10 -0.20 -0.14 0.02 15 1 0.01 0.01 0.02 0.24 -0.23 -0.21 -0.08 -0.06 -0.20 16 1 -0.05 0.05 -0.01 -0.03 -0.02 0.00 0.00 0.00 0.00 17 1 0.06 0.01 0.00 -0.03 0.04 0.00 0.16 0.40 -0.05 18 1 0.07 -0.01 0.02 -0.08 0.05 0.02 0.04 0.13 0.41 19 1 0.04 -0.04 0.00 0.06 -0.03 0.00 -0.09 -0.28 0.04 20 1 0.02 -0.02 -0.02 0.07 -0.03 -0.01 -0.05 -0.09 -0.28 21 1 -0.40 -0.28 -0.22 -0.08 -0.06 -0.04 -0.01 -0.02 0.01 22 1 -0.48 0.12 -0.23 -0.11 0.03 -0.04 0.00 0.03 0.07 23 1 -0.54 -0.07 0.09 -0.11 0.00 0.02 0.04 0.05 -0.01 40 41 42 A A A Frequencies -- 1517.2052 1523.0299 1526.7903 Red. masses -- 1.0720 1.0583 1.0419 Frc consts -- 1.4539 1.4463 1.4310 IR Inten -- 0.6440 0.5468 7.6135 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.03 0.01 0.00 0.00 -0.01 2 6 0.00 -0.02 -0.01 -0.03 -0.03 -0.02 0.00 0.00 0.00 3 6 0.01 0.04 0.02 -0.01 -0.03 -0.02 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 5 6 -0.03 0.02 -0.04 0.00 0.00 0.00 -0.01 -0.01 -0.01 6 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.02 -0.03 -0.02 7 1 0.12 -0.05 0.00 0.02 -0.01 0.01 -0.10 0.27 0.46 8 1 0.02 0.07 -0.21 0.00 0.01 -0.04 -0.24 -0.21 -0.09 9 1 -0.14 0.12 -0.01 -0.02 0.03 0.00 0.11 0.49 -0.08 10 1 0.07 -0.01 0.47 0.00 0.01 -0.02 0.07 0.01 0.11 11 1 0.32 -0.35 0.05 -0.02 0.01 0.00 0.04 -0.07 0.00 12 6 0.01 0.00 0.01 0.01 0.01 0.00 -0.01 0.00 -0.03 13 1 0.03 0.11 -0.06 -0.03 0.07 0.11 -0.08 -0.22 0.24 14 1 -0.02 -0.10 0.02 -0.17 -0.10 0.02 -0.08 0.21 -0.06 15 1 -0.11 -0.02 -0.13 0.00 -0.06 -0.12 0.26 0.00 0.25 16 1 -0.02 -0.03 0.01 0.00 0.01 0.00 0.00 -0.05 -0.01 17 1 -0.13 -0.37 0.05 0.09 0.22 -0.03 0.01 -0.01 0.00 18 1 -0.04 -0.12 -0.37 0.02 0.07 0.23 -0.02 0.00 -0.01 19 1 0.06 0.18 -0.02 0.17 0.40 -0.06 -0.01 0.00 0.00 20 1 0.02 0.06 0.18 0.11 0.13 0.41 0.00 0.00 0.00 21 1 0.00 0.00 -0.02 0.18 0.11 0.14 -0.01 -0.04 0.08 22 1 0.00 -0.01 -0.02 -0.01 -0.16 -0.38 -0.05 0.02 0.00 23 1 -0.03 -0.01 0.00 -0.04 -0.43 0.04 0.05 -0.06 0.00 43 44 45 A A A Frequencies -- 1529.8652 1530.8670 1536.7955 Red. masses -- 1.0420 1.0575 1.0630 Frc consts -- 1.4369 1.4602 1.4792 IR Inten -- 5.4203 1.4203 7.4975 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.04 0.00 -0.02 0.01 0.00 -0.01 -0.01 2 6 -0.01 -0.01 0.02 0.01 -0.01 0.00 0.00 -0.01 -0.01 3 6 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.03 0.02 -0.01 0.01 0.00 0.01 5 6 0.00 0.00 -0.01 0.00 -0.02 0.01 0.01 -0.04 0.03 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.03 0.02 7 1 0.00 0.03 0.06 -0.05 0.04 0.04 0.18 0.00 0.21 8 1 -0.03 -0.02 -0.04 -0.03 -0.05 0.08 -0.06 0.05 -0.44 9 1 0.00 0.08 -0.01 0.06 -0.02 0.00 -0.21 0.45 -0.05 10 1 0.01 0.00 0.06 0.01 0.02 -0.16 0.01 0.03 -0.30 11 1 0.03 -0.05 0.00 -0.08 0.13 -0.02 -0.14 0.27 -0.03 12 6 -0.01 -0.01 0.00 0.04 0.02 -0.01 0.00 0.00 0.02 13 1 0.03 -0.05 -0.10 -0.13 0.11 0.42 0.08 0.18 -0.25 14 1 0.15 0.10 -0.02 -0.53 -0.26 0.03 0.13 -0.15 0.05 15 1 0.00 0.06 0.12 0.10 -0.21 -0.31 -0.23 0.01 -0.19 16 1 0.01 0.00 0.00 -0.06 -0.04 0.00 -0.02 0.04 0.01 17 1 0.05 0.06 -0.01 -0.01 -0.14 0.02 -0.01 0.03 0.00 18 1 -0.01 0.03 0.08 -0.05 -0.03 -0.14 0.01 0.00 0.02 19 1 0.04 0.01 0.01 0.00 0.04 0.00 0.01 0.06 -0.01 20 1 -0.03 -0.02 -0.01 -0.02 0.01 0.03 -0.01 0.02 0.06 21 1 0.13 0.35 -0.56 -0.05 0.05 -0.23 -0.05 -0.04 -0.02 22 1 0.39 -0.26 -0.19 0.12 0.00 0.12 0.00 0.05 0.11 23 1 -0.39 0.20 0.05 -0.10 0.26 -0.01 0.02 0.12 -0.01 46 47 48 A A A Frequencies -- 1540.5648 1544.1089 2992.3089 Red. masses -- 1.0819 1.0475 1.0813 Frc consts -- 1.5128 1.4715 5.7045 IR Inten -- 2.7142 1.9669 9.0013 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.02 4 6 0.01 0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.08 5 6 0.00 -0.01 0.01 0.01 0.01 -0.02 0.00 0.00 0.01 6 6 0.00 -0.01 0.00 0.02 0.00 -0.04 0.00 0.00 0.00 7 1 0.02 0.01 0.04 -0.35 0.27 0.21 0.00 -0.01 0.01 8 1 -0.02 -0.01 -0.05 -0.22 -0.31 0.37 -0.01 0.01 0.00 9 1 -0.02 0.07 -0.01 0.28 -0.01 -0.02 0.00 0.00 -0.02 10 1 -0.01 0.00 -0.10 0.00 -0.01 0.08 0.01 -0.01 0.00 11 1 -0.04 0.10 -0.01 0.00 -0.06 -0.01 0.01 -0.03 -0.18 12 6 0.01 0.00 0.00 0.01 -0.01 0.03 0.00 0.00 0.01 13 1 0.00 0.08 0.01 0.09 0.30 -0.28 -0.03 -0.01 -0.01 14 1 -0.07 -0.10 0.02 0.10 -0.16 0.05 0.00 -0.01 -0.07 15 1 -0.04 -0.04 -0.12 -0.32 0.04 -0.23 0.02 0.03 -0.02 16 1 -0.02 -0.01 0.01 -0.02 0.01 0.01 0.01 0.15 0.94 17 1 -0.09 -0.21 0.03 0.00 0.02 0.00 -0.01 -0.01 -0.21 18 1 -0.04 -0.07 -0.23 0.03 -0.01 0.02 0.00 0.01 0.00 19 1 -0.09 -0.40 0.07 0.01 0.02 0.00 0.00 0.00 -0.04 20 1 -0.02 -0.13 -0.39 0.00 0.01 0.02 -0.01 -0.02 0.01 21 1 0.19 0.14 0.11 -0.01 -0.01 0.01 0.00 0.00 0.00 22 1 0.01 -0.18 -0.41 -0.01 0.01 0.01 0.00 0.00 0.00 23 1 -0.07 -0.44 0.05 0.01 0.01 0.00 0.00 0.00 0.01 49 50 51 A A A Frequencies -- 3008.3251 3022.9178 3030.3842 Red. masses -- 1.0603 1.0662 1.0683 Frc consts -- 5.6535 5.7402 5.7800 IR Inten -- 16.1900 29.7612 29.0885 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 2 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 -0.03 -0.06 3 6 -0.02 -0.04 -0.04 -0.01 -0.01 0.00 -0.01 -0.02 0.01 4 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.02 -0.01 0.01 -0.07 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.01 0.04 -0.02 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.02 0.00 -0.01 -0.09 0.00 0.00 0.01 10 1 -0.04 0.06 0.01 0.20 -0.29 -0.07 0.02 -0.03 -0.01 11 1 0.01 -0.04 -0.21 -0.03 0.14 0.85 0.00 -0.01 -0.05 12 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 13 1 0.02 0.00 0.01 0.05 0.00 0.02 0.01 0.00 0.00 14 1 0.00 -0.01 -0.06 0.00 -0.02 -0.15 0.00 -0.01 -0.04 15 1 -0.02 -0.03 0.02 -0.04 -0.06 0.04 -0.02 -0.04 0.02 16 1 0.00 0.02 0.10 0.00 0.03 0.16 0.00 0.00 0.02 17 1 0.02 0.04 0.75 0.00 0.00 0.08 0.00 -0.01 -0.05 18 1 0.19 0.49 -0.22 0.07 0.17 -0.07 0.11 0.28 -0.12 19 1 -0.01 -0.01 -0.16 0.00 0.00 -0.05 0.05 0.06 0.86 20 1 -0.02 -0.07 0.03 0.00 0.00 0.00 0.10 0.30 -0.15 21 1 -0.02 0.03 0.01 -0.01 0.01 0.00 0.02 -0.03 -0.01 22 1 -0.01 -0.04 0.02 -0.01 -0.02 0.01 -0.01 -0.03 0.02 23 1 0.00 0.00 -0.03 0.00 0.00 -0.01 -0.01 -0.01 -0.11 52 53 54 A A A Frequencies -- 3039.2937 3040.4464 3040.8976 Red. masses -- 1.0410 1.0903 1.0375 Frc consts -- 5.6657 5.9385 5.6526 IR Inten -- 27.0049 27.3903 50.7639 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 0.00 0.00 0.00 -0.04 -0.01 -0.01 2 6 0.00 0.01 0.00 0.01 0.03 -0.01 0.00 0.00 0.00 3 6 -0.01 -0.01 0.01 -0.01 -0.04 0.06 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 0.03 0.08 -0.04 -0.01 -0.02 0.01 0.03 0.08 -0.04 8 1 0.07 -0.08 -0.02 0.00 0.00 0.00 0.05 -0.06 -0.02 9 1 0.00 0.01 0.09 0.00 0.00 0.00 0.00 0.01 0.10 10 1 0.01 -0.02 0.00 -0.10 0.14 0.03 0.02 -0.03 -0.01 11 1 0.00 0.02 0.11 0.01 -0.01 -0.04 0.00 0.01 0.05 12 6 0.01 -0.04 -0.02 0.00 0.01 0.00 0.01 -0.01 -0.01 13 1 -0.35 -0.03 -0.13 0.11 0.01 0.04 -0.14 -0.01 -0.05 14 1 -0.01 0.11 0.62 0.00 -0.02 -0.14 0.00 0.04 0.24 15 1 0.21 0.35 -0.21 -0.09 -0.14 0.08 0.08 0.13 -0.08 16 1 0.00 0.00 0.02 0.00 -0.02 -0.14 0.00 0.00 0.01 17 1 0.00 -0.01 -0.08 -0.03 -0.04 -0.55 0.00 0.00 0.00 18 1 0.07 0.17 -0.07 0.20 0.52 -0.21 0.06 0.15 -0.06 19 1 0.00 0.00 -0.02 0.00 0.00 -0.09 0.00 0.00 0.04 20 1 -0.02 -0.07 0.03 -0.13 -0.39 0.17 -0.01 -0.03 0.01 21 1 -0.12 0.16 0.07 -0.03 0.04 0.02 0.27 -0.35 -0.15 22 1 -0.07 -0.20 0.10 0.01 0.01 0.00 0.18 0.48 -0.23 23 1 -0.02 -0.01 -0.23 0.00 0.00 -0.02 0.04 0.03 0.54 55 56 57 A A A Frequencies -- 3045.0382 3067.0108 3075.8799 Red. masses -- 1.0379 1.0992 1.0961 Frc consts -- 5.6704 6.0919 6.1099 IR Inten -- 22.8025 28.2570 20.7567 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.02 -0.02 2 6 0.00 0.00 0.00 0.01 0.03 -0.04 -0.01 -0.04 0.04 3 6 0.00 0.00 0.00 0.01 0.02 -0.02 0.00 -0.01 0.02 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.03 -0.05 -0.03 0.03 -0.04 -0.02 6 6 -0.04 -0.02 -0.03 -0.01 0.01 0.01 -0.01 0.01 0.01 7 1 0.18 0.44 -0.23 0.01 0.03 -0.01 -0.01 -0.01 0.01 8 1 0.28 -0.34 -0.10 0.12 -0.14 -0.04 0.10 -0.13 -0.03 9 1 -0.01 0.09 0.67 0.00 0.00 -0.04 0.00 -0.01 -0.07 10 1 0.04 -0.06 -0.01 -0.38 0.54 0.10 -0.33 0.46 0.08 11 1 0.00 0.00 -0.02 -0.01 0.04 0.28 0.00 0.02 0.17 12 6 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 13 1 0.06 0.01 0.02 -0.03 0.00 -0.01 -0.03 0.00 -0.01 14 1 0.00 -0.03 -0.17 0.00 -0.01 -0.07 0.00 0.00 -0.01 15 1 -0.05 -0.08 0.05 0.03 0.04 -0.02 -0.01 -0.02 0.01 16 1 0.00 0.00 0.01 0.00 0.02 0.11 0.00 0.00 0.02 17 1 0.00 0.00 -0.02 0.01 0.02 0.20 0.00 -0.01 -0.12 18 1 -0.02 -0.04 0.02 -0.08 -0.20 0.08 0.05 0.14 -0.06 19 1 0.00 0.00 -0.03 0.02 0.03 0.30 -0.02 -0.03 -0.26 20 1 0.01 0.03 -0.01 -0.12 -0.37 0.16 0.18 0.54 -0.23 21 1 -0.02 0.03 0.01 -0.01 0.01 0.01 0.04 -0.05 -0.03 22 1 -0.02 -0.05 0.02 0.05 0.13 -0.06 -0.08 -0.21 0.09 23 1 0.00 0.00 -0.04 -0.01 -0.01 -0.14 0.02 0.02 0.21 58 59 60 A A A Frequencies -- 3100.2008 3106.1097 3106.5603 Red. masses -- 1.1004 1.1017 1.1027 Frc consts -- 6.2312 6.2623 6.2699 IR Inten -- 28.2358 20.2745 106.8530 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.01 -0.02 0.02 0.03 -0.07 2 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.02 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 -0.03 -0.03 0.08 0.01 0.00 -0.02 7 1 -0.03 -0.07 0.04 0.24 0.59 -0.29 -0.06 -0.14 0.07 8 1 -0.01 0.02 0.00 0.06 -0.09 0.00 -0.05 0.07 0.01 9 1 0.00 0.01 0.05 0.00 -0.10 -0.62 0.00 0.03 0.20 10 1 0.02 -0.03 -0.01 0.04 -0.05 -0.01 0.01 -0.01 0.00 11 1 0.00 0.00 -0.03 0.00 -0.02 -0.12 0.00 0.01 0.04 12 6 -0.02 -0.04 0.08 0.00 0.00 0.01 0.00 0.00 -0.01 13 1 -0.15 -0.02 -0.03 -0.01 0.00 0.00 0.05 0.00 0.02 14 1 0.01 -0.12 -0.61 0.00 -0.01 -0.05 0.00 0.02 0.08 15 1 0.34 0.57 -0.32 0.02 0.03 -0.01 -0.03 -0.05 0.03 16 1 0.00 -0.02 -0.09 0.00 0.00 -0.03 0.00 0.00 0.03 17 1 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 0.01 0.07 18 1 0.02 0.04 -0.02 -0.01 -0.02 0.01 -0.02 -0.07 0.03 19 1 0.00 0.00 0.00 0.00 0.01 0.06 0.01 0.02 0.21 20 1 0.00 -0.01 0.00 -0.03 -0.07 0.03 -0.08 -0.24 0.10 21 1 0.00 0.00 0.00 -0.02 0.03 0.01 -0.06 0.08 0.02 22 1 -0.02 -0.06 0.03 -0.05 -0.14 0.06 -0.19 -0.49 0.21 23 1 0.01 0.01 0.08 0.02 0.01 0.19 0.06 0.05 0.66 61 62 63 A A A Frequencies -- 3110.0811 3114.8491 3123.9840 Red. masses -- 1.1018 1.1016 1.0996 Frc consts -- 6.2789 6.2972 6.3229 IR Inten -- 38.2556 58.8297 44.1676 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 6 6 0.00 -0.01 0.00 0.02 -0.06 -0.01 -0.02 0.05 0.02 7 1 0.01 0.03 -0.02 0.12 0.26 -0.14 -0.09 -0.21 0.12 8 1 -0.04 0.05 0.01 -0.37 0.43 0.12 0.38 -0.44 -0.12 9 1 0.00 0.00 0.02 0.00 0.01 0.19 0.00 -0.01 -0.18 10 1 0.00 -0.01 0.00 -0.11 0.15 0.03 0.08 -0.10 -0.02 11 1 0.00 0.00 0.00 0.00 0.01 0.07 0.00 -0.01 -0.05 12 6 -0.01 0.00 0.00 -0.06 -0.02 -0.02 -0.06 -0.02 -0.02 13 1 0.05 0.00 0.02 0.56 0.03 0.20 0.62 0.03 0.22 14 1 0.00 0.00 0.02 -0.01 0.02 0.15 -0.02 0.02 0.15 15 1 0.01 0.02 -0.01 0.12 0.22 -0.14 0.11 0.20 -0.12 16 1 0.00 0.00 0.00 0.00 0.01 0.04 0.00 0.00 0.01 17 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 -0.01 -0.02 0.01 0.01 0.02 -0.01 0.00 0.01 0.00 19 1 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.01 20 1 -0.04 -0.11 0.05 0.02 0.06 -0.03 0.00 -0.01 0.01 21 1 0.50 -0.62 -0.27 -0.04 0.05 0.02 0.00 0.00 0.00 22 1 -0.14 -0.35 0.18 0.02 0.06 -0.03 0.00 -0.01 0.00 23 1 -0.03 0.00 -0.29 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 100.12520 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.680569 1486.774108 1776.515774 X 0.999998 -0.000005 0.001906 Y -0.000003 0.999990 0.004429 Z -0.001906 -0.004429 0.999988 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21090 0.05826 0.04875 Rotational constants (GHZ): 4.39451 1.21386 1.01589 Zero-point vibrational energy 573605.8 (Joules/Mol) 137.09508 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 71.01 105.29 168.92 250.70 314.83 (Kelvin) 353.60 359.45 401.89 476.99 543.89 638.54 729.23 1071.94 1117.32 1167.64 1269.05 1298.86 1368.57 1420.92 1443.00 1501.13 1517.16 1524.55 1577.06 1693.57 1705.58 1746.91 1833.61 1884.88 1910.72 1932.57 1966.15 1987.48 2023.34 2048.34 2069.27 2073.81 2077.94 2173.16 2182.92 2191.30 2196.71 2201.13 2202.57 2211.10 2216.53 2221.63 4305.26 4328.30 4349.30 4360.04 4372.86 4374.52 4375.17 4381.13 4412.74 4425.50 4460.49 4468.99 4469.64 4474.71 4481.57 4494.71 Zero-point correction= 0.218475 (Hartree/Particle) Thermal correction to Energy= 0.228180 Thermal correction to Enthalpy= 0.229124 Thermal correction to Gibbs Free Energy= 0.183796 Sum of electronic and zero-point Energies= -276.178108 Sum of electronic and thermal Energies= -276.168403 Sum of electronic and thermal Enthalpies= -276.167458 Sum of electronic and thermal Free Energies= -276.212787 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 143.185 34.570 95.403 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.722 Rotational 0.889 2.981 28.474 Vibrational 141.408 28.609 27.206 Vibration 1 0.595 1.978 4.843 Vibration 2 0.599 1.967 4.066 Vibration 3 0.608 1.935 3.143 Vibration 4 0.627 1.874 2.389 Vibration 5 0.647 1.812 1.969 Vibration 6 0.660 1.770 1.761 Vibration 7 0.663 1.763 1.732 Vibration 8 0.680 1.712 1.538 Vibration 9 0.714 1.613 1.253 Vibration 10 0.748 1.517 1.047 Vibration 11 0.803 1.375 0.815 Vibration 12 0.862 1.235 0.641 Q Log10(Q) Ln(Q) Total Bot 0.288457D-84 -84.539919 -194.660356 Total V=0 0.894037D+16 15.951356 36.729354 Vib (Bot) 0.196474D-97 -97.706694 -224.977978 Vib (Bot) 1 0.418902D+01 0.622113 1.432468 Vib (Bot) 2 0.281700D+01 0.449786 1.035671 Vib (Bot) 3 0.174165D+01 0.240961 0.554832 Vib (Bot) 4 0.115494D+01 0.062559 0.144048 Vib (Bot) 5 0.904413D+00 -0.043633 -0.100470 Vib (Bot) 6 0.795716D+00 -0.099242 -0.228513 Vib (Bot) 7 0.781289D+00 -0.107188 -0.246810 Vib (Bot) 8 0.688551D+00 -0.162064 -0.373166 Vib (Bot) 9 0.563071D+00 -0.249437 -0.574350 Vib (Bot) 10 0.478948D+00 -0.319712 -0.736163 Vib (Bot) 11 0.388331D+00 -0.410798 -0.945898 Vib (Bot) 12 0.322297D+00 -0.491744 -1.132282 Vib (V=0) 0.608947D+03 2.784580 6.411732 Vib (V=0) 1 0.471876D+01 0.673828 1.551546 Vib (V=0) 2 0.336103D+01 0.526472 1.212246 Vib (V=0) 3 0.231200D+01 0.363988 0.838113 Vib (V=0) 4 0.175853D+01 0.245149 0.564475 Vib (V=0) 5 0.153342D+01 0.185662 0.427502 Vib (V=0) 6 0.143977D+01 0.158293 0.364482 Vib (V=0) 7 0.142758D+01 0.154602 0.355984 Vib (V=0) 8 0.135094D+01 0.130637 0.300802 Vib (V=0) 9 0.125303D+01 0.097960 0.225562 Vib (V=0) 10 0.119238D+01 0.076415 0.175952 Vib (V=0) 11 0.113309D+01 0.054264 0.124947 Vib (V=0) 12 0.109487D+01 0.039364 0.090640 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.393795D+08 7.595270 17.488756 Rotational 0.372825D+06 5.571506 12.828866 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000367 -0.000002492 -0.000015446 2 6 0.000020723 0.000010592 0.000023763 3 6 -0.000014403 0.000006825 0.000009286 4 6 -0.000019957 -0.000004149 -0.000013777 5 6 0.000020475 0.000010909 -0.000007215 6 6 0.000000049 -0.000002758 0.000006658 7 1 0.000003345 -0.000003551 -0.000001813 8 1 0.000002697 -0.000002706 -0.000002595 9 1 0.000001112 -0.000003409 -0.000002786 10 1 -0.000005437 -0.000002393 -0.000003783 11 1 -0.000002987 -0.000003676 -0.000003012 12 6 0.000018002 -0.000001528 0.000003849 13 1 -0.000002377 -0.000001929 -0.000001127 14 1 -0.000002399 -0.000002071 -0.000003739 15 1 -0.000003802 -0.000000513 0.000000540 16 1 -0.000003323 -0.000000102 0.000004934 17 1 0.000001245 -0.000004052 -0.000006967 18 1 0.000002726 -0.000001851 -0.000000741 19 1 -0.000009519 -0.000001445 0.000001404 20 1 -0.000002526 -0.000003090 0.000002164 21 1 0.000000380 0.000005010 0.000002855 22 1 -0.000000745 0.000004713 0.000006371 23 1 -0.000002912 0.000003667 0.000001178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023763 RMS 0.000007449 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018644 RMS 0.000003945 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 --- 0.00068 0.00171 0.00231 0.00255 0.00321 Eigenvalues --- 0.00350 0.03293 0.03427 0.03658 0.03875 Eigenvalues --- 0.04010 0.04054 0.04123 0.04542 0.04610 Eigenvalues --- 0.04748 0.04767 0.04781 0.04810 0.04902 Eigenvalues --- 0.05040 0.07210 0.07612 0.07768 0.10060 Eigenvalues --- 0.10862 0.12468 0.12589 0.12611 0.12724 Eigenvalues --- 0.13429 0.13809 0.14301 0.14969 0.16173 Eigenvalues --- 0.16286 0.17415 0.17919 0.20136 0.21898 Eigenvalues --- 0.23093 0.27298 0.27714 0.28830 0.29231 Eigenvalues --- 0.30590 0.31252 0.32183 0.32305 0.32581 Eigenvalues --- 0.32753 0.33283 0.33422 0.33457 0.33488 Eigenvalues --- 0.33625 0.33669 0.33687 0.33985 0.34268 Eigenvalues --- 0.34567 0.34613 0.34883 Angle between quadratic step and forces= 77.84 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025726 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89637 0.00001 0.00000 0.00005 0.00005 2.89642 R2 2.07133 0.00000 0.00000 -0.00001 -0.00001 2.07133 R3 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 R4 2.07325 0.00000 0.00000 -0.00001 -0.00001 2.07324 R5 2.90165 -0.00002 0.00000 -0.00007 -0.00007 2.90158 R6 2.07789 0.00000 0.00000 0.00000 0.00000 2.07789 R7 2.07389 0.00000 0.00000 0.00002 0.00002 2.07391 R8 2.91759 -0.00002 0.00000 -0.00006 -0.00006 2.91753 R9 2.08126 0.00001 0.00000 0.00003 0.00003 2.08129 R10 2.07874 0.00000 0.00000 0.00000 0.00000 2.07874 R11 2.91624 -0.00001 0.00000 -0.00005 -0.00005 2.91619 R12 2.90518 0.00001 0.00000 0.00005 0.00005 2.90523 R13 2.08329 0.00000 0.00000 0.00001 0.00001 2.08330 R14 2.89858 0.00000 0.00000 0.00002 0.00002 2.89860 R15 2.07328 0.00001 0.00000 0.00003 0.00003 2.07331 R16 2.07981 0.00000 0.00000 0.00000 0.00000 2.07981 R17 2.07139 0.00000 0.00000 0.00000 0.00000 2.07139 R18 2.06989 0.00000 0.00000 0.00000 0.00000 2.06989 R19 2.07382 0.00000 0.00000 0.00000 0.00000 2.07381 R20 2.06924 0.00000 0.00000 -0.00001 -0.00001 2.06924 R21 2.07549 0.00000 0.00000 0.00000 0.00000 2.07549 R22 2.07204 0.00000 0.00000 -0.00001 -0.00001 2.07204 A1 1.94487 0.00000 0.00000 0.00001 0.00001 1.94489 A2 1.94185 -0.00001 0.00000 -0.00007 -0.00007 1.94178 A3 1.94004 0.00000 0.00000 0.00000 0.00000 1.94004 A4 1.87955 0.00000 0.00000 0.00001 0.00001 1.87956 A5 1.87884 0.00000 0.00000 0.00002 0.00002 1.87886 A6 1.87554 0.00000 0.00000 0.00003 0.00003 1.87556 A7 1.96796 -0.00001 0.00000 -0.00006 -0.00006 1.96790 A8 1.90949 0.00000 0.00000 0.00001 0.00001 1.90950 A9 1.90169 0.00000 0.00000 -0.00001 -0.00001 1.90168 A10 1.90445 0.00001 0.00000 0.00011 0.00011 1.90456 A11 1.92449 0.00000 0.00000 -0.00001 -0.00001 1.92448 A12 1.85214 0.00000 0.00000 -0.00004 -0.00004 1.85210 A13 2.01975 0.00000 0.00000 0.00000 0.00000 2.01976 A14 1.90776 0.00000 0.00000 -0.00005 -0.00005 1.90772 A15 1.88817 0.00000 0.00000 0.00004 0.00004 1.88821 A16 1.90261 0.00000 0.00000 0.00001 0.00001 1.90262 A17 1.89175 0.00000 0.00000 0.00004 0.00004 1.89178 A18 1.84589 0.00000 0.00000 -0.00004 -0.00004 1.84584 A19 1.95470 0.00000 0.00000 0.00000 0.00000 1.95470 A20 1.91847 0.00000 0.00000 -0.00002 -0.00002 1.91845 A21 1.87715 0.00000 0.00000 0.00005 0.00005 1.87720 A22 1.95120 0.00000 0.00000 -0.00003 -0.00003 1.95116 A23 1.87825 0.00000 0.00000 0.00000 0.00000 1.87825 A24 1.88059 0.00000 0.00000 0.00002 0.00002 1.88061 A25 2.00519 -0.00001 0.00000 -0.00002 -0.00002 2.00517 A26 1.90519 0.00000 0.00000 0.00001 0.00001 1.90520 A27 1.89713 0.00000 0.00000 0.00004 0.00004 1.89717 A28 1.88915 0.00000 0.00000 -0.00002 -0.00002 1.88913 A29 1.91060 0.00000 0.00000 0.00002 0.00002 1.91062 A30 1.85037 0.00000 0.00000 -0.00003 -0.00003 1.85034 A31 1.93490 0.00000 0.00000 0.00001 0.00001 1.93491 A32 1.95807 0.00000 0.00000 -0.00001 -0.00001 1.95806 A33 1.93888 0.00000 0.00000 -0.00004 -0.00004 1.93884 A34 1.87347 0.00000 0.00000 0.00000 0.00000 1.87348 A35 1.87683 0.00000 0.00000 0.00002 0.00002 1.87685 A36 1.87815 0.00000 0.00000 0.00001 0.00001 1.87816 A37 1.95730 0.00000 0.00000 -0.00001 -0.00001 1.95729 A38 1.93427 0.00000 0.00000 -0.00005 -0.00005 1.93423 A39 1.93684 0.00000 0.00000 -0.00003 -0.00003 1.93681 A40 1.87937 0.00000 0.00000 0.00003 0.00003 1.87941 A41 1.87567 0.00000 0.00000 0.00002 0.00002 1.87569 A42 1.87707 0.00000 0.00000 0.00004 0.00004 1.87711 D1 -3.13910 0.00000 0.00000 0.00027 0.00027 -3.13883 D2 -1.01641 0.00000 0.00000 0.00037 0.00037 -1.01604 D3 1.00138 0.00000 0.00000 0.00033 0.00033 1.00171 D4 -1.04122 0.00000 0.00000 0.00025 0.00025 -1.04097 D5 1.08147 0.00000 0.00000 0.00035 0.00035 1.08182 D6 3.09927 0.00000 0.00000 0.00031 0.00031 3.09957 D7 1.04833 0.00000 0.00000 0.00023 0.00023 1.04856 D8 -3.11217 0.00000 0.00000 0.00033 0.00033 -3.11184 D9 -1.09437 0.00000 0.00000 0.00029 0.00029 -1.09408 D10 3.08316 0.00000 0.00000 0.00006 0.00006 3.08322 D11 -1.04457 0.00000 0.00000 0.00004 0.00004 -1.04453 D12 0.95750 0.00000 0.00000 -0.00002 -0.00002 0.95748 D13 0.95763 0.00000 0.00000 0.00001 0.00001 0.95764 D14 3.11308 0.00000 0.00000 -0.00001 -0.00001 3.11307 D15 -1.16804 0.00000 0.00000 -0.00007 -0.00007 -1.16810 D16 -1.07012 0.00000 0.00000 0.00000 0.00000 -1.07012 D17 1.08533 0.00000 0.00000 -0.00002 -0.00002 1.08531 D18 3.08740 0.00000 0.00000 -0.00008 -0.00008 3.08732 D19 1.16368 0.00000 0.00000 0.00029 0.00029 1.16397 D20 -2.93939 0.00000 0.00000 0.00023 0.00023 -2.93917 D21 -0.89653 0.00000 0.00000 0.00026 0.00026 -0.89626 D22 -0.99447 0.00000 0.00000 0.00034 0.00034 -0.99413 D23 1.18564 0.00000 0.00000 0.00028 0.00028 1.18592 D24 -3.05468 0.00000 0.00000 0.00031 0.00031 -3.05436 D25 -2.99575 0.00000 0.00000 0.00037 0.00037 -2.99539 D26 -0.81564 0.00000 0.00000 0.00030 0.00030 -0.81533 D27 1.22723 0.00000 0.00000 0.00034 0.00034 1.22757 D28 -3.02218 0.00000 0.00000 0.00018 0.00018 -3.02199 D29 -0.89693 0.00000 0.00000 0.00016 0.00016 -0.89678 D30 1.11392 0.00000 0.00000 0.00014 0.00014 1.11406 D31 1.09911 0.00000 0.00000 0.00024 0.00024 1.09935 D32 -3.05883 0.00000 0.00000 0.00021 0.00021 -3.05862 D33 -1.04798 0.00000 0.00000 0.00020 0.00020 -1.04778 D34 -0.96262 0.00000 0.00000 0.00024 0.00024 -0.96239 D35 1.16262 0.00000 0.00000 0.00021 0.00021 1.16283 D36 -3.10971 0.00000 0.00000 0.00020 0.00020 -3.10952 D37 3.07228 0.00000 0.00000 0.00021 0.00021 3.07249 D38 -1.11001 0.00000 0.00000 0.00021 0.00021 -1.10980 D39 0.97434 0.00000 0.00000 0.00021 0.00021 0.97455 D40 -1.02877 0.00000 0.00000 0.00016 0.00016 -1.02861 D41 1.07212 0.00000 0.00000 0.00016 0.00016 1.07228 D42 -3.12671 0.00000 0.00000 0.00016 0.00016 -3.12655 D43 1.03157 0.00000 0.00000 0.00015 0.00015 1.03172 D44 3.13246 0.00000 0.00000 0.00015 0.00015 3.13261 D45 -1.06637 0.00000 0.00000 0.00015 0.00015 -1.06622 D46 3.06977 0.00000 0.00000 0.00023 0.00023 3.07000 D47 -1.11909 0.00000 0.00000 0.00023 0.00023 -1.11885 D48 0.98398 0.00000 0.00000 0.00022 0.00022 0.98420 D49 0.93584 0.00000 0.00000 0.00024 0.00024 0.93608 D50 3.03017 0.00000 0.00000 0.00025 0.00025 3.03041 D51 -1.14995 0.00000 0.00000 0.00023 0.00023 -1.14972 D52 -1.07355 0.00000 0.00000 0.00028 0.00028 -1.07327 D53 1.02077 0.00000 0.00000 0.00029 0.00029 1.02106 D54 3.12384 0.00000 0.00000 0.00027 0.00027 3.12411 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000945 0.001800 YES RMS Displacement 0.000257 0.001200 YES Predicted change in Energy=-7.762123D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5327 -DE/DX = 0.0 ! ! R2 R(1,21) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0971 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0971 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5355 -DE/DX = 0.0 ! ! R6 R(2,19) 1.0996 -DE/DX = 0.0 ! ! R7 R(2,20) 1.0975 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5439 -DE/DX = 0.0 ! ! R9 R(3,17) 1.1014 -DE/DX = 0.0 ! ! R10 R(3,18) 1.1 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5432 -DE/DX = 0.0 ! ! R12 R(4,12) 1.5374 -DE/DX = 0.0 ! ! R13 R(4,16) 1.1024 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5339 -DE/DX = 0.0 ! ! R15 R(5,10) 1.0971 -DE/DX = 0.0 ! ! R16 R(5,11) 1.1006 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0961 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0953 -DE/DX = 0.0 ! ! R19 R(6,9) 1.0974 -DE/DX = 0.0 ! ! R20 R(12,13) 1.095 -DE/DX = 0.0 ! ! R21 R(12,14) 1.0983 -DE/DX = 0.0 ! ! R22 R(12,15) 1.0965 -DE/DX = 0.0 ! ! A1 A(2,1,21) 111.433 -DE/DX = 0.0 ! ! A2 A(2,1,22) 111.2598 -DE/DX = 0.0 ! ! A3 A(2,1,23) 111.1563 -DE/DX = 0.0 ! ! A4 A(21,1,22) 107.6901 -DE/DX = 0.0 ! ! A5 A(21,1,23) 107.6496 -DE/DX = 0.0 ! ! A6 A(22,1,23) 107.4603 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.7557 -DE/DX = 0.0 ! ! A8 A(1,2,19) 109.4058 -DE/DX = 0.0 ! ! A9 A(1,2,20) 108.9586 -DE/DX = 0.0 ! ! A10 A(3,2,19) 109.1171 -DE/DX = 0.0 ! ! A11 A(3,2,20) 110.2653 -DE/DX = 0.0 ! ! A12 A(19,2,20) 106.1196 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.7234 -DE/DX = 0.0 ! ! A14 A(2,3,17) 109.3067 -DE/DX = 0.0 ! ! A15 A(2,3,18) 108.1843 -DE/DX = 0.0 ! ! A16 A(4,3,17) 109.0113 -DE/DX = 0.0 ! ! A17 A(4,3,18) 108.3892 -DE/DX = 0.0 ! ! A18 A(17,3,18) 105.7616 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.9961 -DE/DX = 0.0 ! ! A20 A(3,4,12) 109.92 -DE/DX = 0.0 ! ! A21 A(3,4,16) 107.553 -DE/DX = 0.0 ! ! A22 A(5,4,12) 111.7952 -DE/DX = 0.0 ! ! A23 A(5,4,16) 107.6158 -DE/DX = 0.0 ! ! A24 A(12,4,16) 107.7499 -DE/DX = 0.0 ! ! A25 A(4,5,6) 114.8891 -DE/DX = 0.0 ! ! A26 A(4,5,10) 109.1592 -DE/DX = 0.0 ! ! A27 A(4,5,11) 108.6976 -DE/DX = 0.0 ! ! A28 A(6,5,10) 108.2402 -DE/DX = 0.0 ! ! A29 A(6,5,11) 109.4694 -DE/DX = 0.0 ! ! A30 A(10,5,11) 106.0184 -DE/DX = 0.0 ! ! A31 A(5,6,7) 110.8614 -DE/DX = 0.0 ! ! A32 A(5,6,8) 112.1893 -DE/DX = 0.0 ! ! A33 A(5,6,9) 111.0895 -DE/DX = 0.0 ! ! A34 A(7,6,8) 107.3422 -DE/DX = 0.0 ! ! A35 A(7,6,9) 107.5344 -DE/DX = 0.0 ! ! A36 A(8,6,9) 107.6101 -DE/DX = 0.0 ! ! A37 A(4,12,13) 112.1452 -DE/DX = 0.0 ! ! A38 A(4,12,14) 110.8257 -DE/DX = 0.0 ! ! A39 A(4,12,15) 110.9726 -DE/DX = 0.0 ! ! A40 A(13,12,14) 107.6801 -DE/DX = 0.0 ! ! A41 A(13,12,15) 107.4678 -DE/DX = 0.0 ! ! A42 A(14,12,15) 107.5484 -DE/DX = 0.0 ! ! D1 D(21,1,2,3) -179.857 -DE/DX = 0.0 ! ! D2 D(21,1,2,19) -58.2363 -DE/DX = 0.0 ! ! D3 D(21,1,2,20) 57.375 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) -59.6572 -DE/DX = 0.0 ! ! D5 D(22,1,2,19) 61.9636 -DE/DX = 0.0 ! ! D6 D(22,1,2,20) 177.5748 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) 60.0649 -DE/DX = 0.0 ! ! D8 D(23,1,2,19) -178.3143 -DE/DX = 0.0 ! ! D9 D(23,1,2,20) -62.7031 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 176.6521 -DE/DX = 0.0 ! ! D11 D(1,2,3,17) -59.8496 -DE/DX = 0.0 ! ! D12 D(1,2,3,18) 54.8606 -DE/DX = 0.0 ! ! D13 D(19,2,3,4) 54.868 -DE/DX = 0.0 ! ! D14 D(19,2,3,17) 178.3663 -DE/DX = 0.0 ! ! D15 D(19,2,3,18) -66.9236 -DE/DX = 0.0 ! ! D16 D(20,2,3,4) -61.3135 -DE/DX = 0.0 ! ! D17 D(20,2,3,17) 62.1848 -DE/DX = 0.0 ! ! D18 D(20,2,3,18) 176.8949 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 66.6739 -DE/DX = 0.0 ! ! D20 D(2,3,4,12) -168.4147 -DE/DX = 0.0 ! ! D21 D(2,3,4,16) -51.3672 -DE/DX = 0.0 ! ! D22 D(17,3,4,5) -56.979 -DE/DX = 0.0 ! ! D23 D(17,3,4,12) 67.9324 -DE/DX = 0.0 ! ! D24 D(17,3,4,16) -175.0201 -DE/DX = 0.0 ! ! D25 D(18,3,4,5) -171.644 -DE/DX = 0.0 ! ! D26 D(18,3,4,12) -46.7326 -DE/DX = 0.0 ! ! D27 D(18,3,4,16) 70.3149 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -173.1581 -DE/DX = 0.0 ! ! D29 D(3,4,5,10) -51.3904 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 63.8228 -DE/DX = 0.0 ! ! D31 D(12,4,5,6) 62.9746 -DE/DX = 0.0 ! ! D32 D(12,4,5,10) -175.2578 -DE/DX = 0.0 ! ! D33 D(12,4,5,11) -60.0446 -DE/DX = 0.0 ! ! D34 D(16,4,5,6) -55.1543 -DE/DX = 0.0 ! ! D35 D(16,4,5,10) 66.6133 -DE/DX = 0.0 ! ! D36 D(16,4,5,11) -178.1735 -DE/DX = 0.0 ! ! D37 D(3,4,12,13) 176.0289 -DE/DX = 0.0 ! ! D38 D(3,4,12,14) -63.5989 -DE/DX = 0.0 ! ! D39 D(3,4,12,15) 55.8257 -DE/DX = 0.0 ! ! D40 D(5,4,12,13) -58.9443 -DE/DX = 0.0 ! ! D41 D(5,4,12,14) 61.4278 -DE/DX = 0.0 ! ! D42 D(5,4,12,15) -179.1475 -DE/DX = 0.0 ! ! D43 D(16,4,12,13) 59.1045 -DE/DX = 0.0 ! ! D44 D(16,4,12,14) 179.4766 -DE/DX = 0.0 ! ! D45 D(16,4,12,15) -61.0987 -DE/DX = 0.0 ! ! D46 D(4,5,6,7) 175.885 -DE/DX = 0.0 ! ! D47 D(4,5,6,8) -64.119 -DE/DX = 0.0 ! ! D48 D(4,5,6,9) 56.3779 -DE/DX = 0.0 ! ! D49 D(10,5,6,7) 53.6198 -DE/DX = 0.0 ! ! D50 D(10,5,6,8) 173.6159 -DE/DX = 0.0 ! ! D51 D(10,5,6,9) -65.8872 -DE/DX = 0.0 ! ! D52 D(11,5,6,7) -61.5101 -DE/DX = 0.0 ! ! D53 D(11,5,6,8) 58.486 -DE/DX = 0.0 ! ! D54 D(11,5,6,9) 178.9829 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-31G(d)\C7H16\BESSELMAN\20-May-2019\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\C7H16 (R)-3-methylhexane conformer 2\\0,1\C,0.0399120774,0.12859040 55,-0.0472098233\C,-0.005759018,0.0115304028,1.4803241087\C,1.38751593 45,-0.147891978,2.1057014578\C,1.4285779259,-0.1912723874,3.6484685911 \C,0.745936469,-1.4564783177,4.2094940123\C,0.602228302,-1.4893256514, 5.7362587399\H,0.0463818263,-2.3779651849,6.0569786135\H,1.5731719365, -1.511113046,6.2427783763\H,0.0573502121,-0.6091715853,6.100622941\H,- 0.2540576231,-1.5517522433,3.7683178676\H,1.3108224989,-2.3398745692,3 .8751231684\C,2.8802215788,-0.0613542915,4.1376658911\H,2.9454002244,- 0.0178385417,5.2298539153\H,3.4835373514,-0.9152384513,3.801267987\H,3 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