Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379070/Gau-676.inp" -scrdir="/scratch/webmo-13362/379070/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 677. 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. %MEM=8GB -------------------------------------------- #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; ------------------------ C8H18 2,5-dimethylhexane ------------------------ 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 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 3 A7 2 D6 0 C 4 B9 3 A8 2 D7 0 H 10 B10 4 A9 3 D8 0 H 10 B11 4 A10 3 D9 0 H 10 B12 4 A11 3 D10 0 H 3 B13 2 A12 1 D11 0 H 3 B14 2 A13 1 D12 0 H 2 B15 1 A14 3 D13 0 H 2 B16 1 A15 3 D14 0 C 1 B17 2 A16 3 D15 0 H 18 B18 1 A17 2 D16 0 H 18 B19 1 A18 2 D17 0 H 18 B20 1 A19 2 D18 0 H 1 B21 2 A20 3 D19 0 C 1 B22 2 A21 3 D20 0 H 23 B23 1 A22 2 D21 0 H 23 B24 1 A23 2 D22 0 H 23 B25 1 A24 2 D23 0 Variables: B1 1.54267 B2 1.53819 B3 1.54267 B4 1.53926 B5 1.1144 B6 1.11409 B7 1.11439 B8 1.11823 B9 1.53783 B10 1.11425 B11 1.11339 B12 1.11393 B13 1.11463 B14 1.11567 B15 1.11567 B16 1.11463 B17 1.53926 B18 1.1144 B19 1.11409 B20 1.11439 B21 1.11823 B22 1.53783 B23 1.11339 B24 1.11393 B25 1.11425 A1 113.94903 A2 113.94903 A3 110.13344 A4 111.31119 A5 111.15928 A6 111.37133 A7 108.49189 A8 112.34008 A9 111.1318 A10 111.89423 A11 111.1359 A12 109.94327 A13 108.32858 A14 108.54821 A15 108.66777 A16 110.13344 A17 111.31119 A18 111.15928 A19 111.37133 A20 108.49189 A21 112.34008 A22 111.89423 A23 111.1359 A24 111.1318 D1 169.54871 D2 -174.82477 D3 177.74679 D4 -62.10497 D5 58.17053 D6 -57.22041 D7 62.44002 D8 176.99203 D9 -63.91922 D10 56.98968 D11 -68.19278 D12 48.63081 D13 120.79534 D14 -122.95699 D15 -174.82477 D16 177.74679 D17 -62.10497 D18 58.17053 D19 -57.22041 D20 62.44002 D21 -63.91922 D22 56.98968 D23 176.99203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5427 estimate D2E/DX2 ! ! R2 R(1,18) 1.5393 estimate D2E/DX2 ! ! R3 R(1,22) 1.1182 estimate D2E/DX2 ! ! R4 R(1,23) 1.5378 estimate D2E/DX2 ! ! R5 R(2,3) 1.5382 estimate D2E/DX2 ! ! R6 R(2,16) 1.1157 estimate D2E/DX2 ! ! R7 R(2,17) 1.1146 estimate D2E/DX2 ! ! R8 R(3,4) 1.5427 estimate D2E/DX2 ! ! R9 R(3,14) 1.1146 estimate D2E/DX2 ! ! R10 R(3,15) 1.1157 estimate D2E/DX2 ! ! R11 R(4,5) 1.5393 estimate D2E/DX2 ! ! R12 R(4,9) 1.1182 estimate D2E/DX2 ! ! R13 R(4,10) 1.5378 estimate D2E/DX2 ! ! R14 R(5,6) 1.1144 estimate D2E/DX2 ! ! R15 R(5,7) 1.1141 estimate D2E/DX2 ! ! R16 R(5,8) 1.1144 estimate D2E/DX2 ! ! R17 R(10,11) 1.1143 estimate D2E/DX2 ! ! R18 R(10,12) 1.1134 estimate D2E/DX2 ! ! R19 R(10,13) 1.1139 estimate D2E/DX2 ! ! R20 R(18,19) 1.1144 estimate D2E/DX2 ! ! R21 R(18,20) 1.1141 estimate D2E/DX2 ! ! R22 R(18,21) 1.1144 estimate D2E/DX2 ! ! R23 R(23,24) 1.1134 estimate D2E/DX2 ! ! R24 R(23,25) 1.1139 estimate D2E/DX2 ! ! R25 R(23,26) 1.1143 estimate D2E/DX2 ! ! A1 A(2,1,18) 110.1334 estimate D2E/DX2 ! ! A2 A(2,1,22) 108.4919 estimate D2E/DX2 ! ! A3 A(2,1,23) 112.3401 estimate D2E/DX2 ! ! A4 A(18,1,22) 107.6628 estimate D2E/DX2 ! ! A5 A(18,1,23) 109.8021 estimate D2E/DX2 ! ! A6 A(22,1,23) 108.2719 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.949 estimate D2E/DX2 ! ! A8 A(1,2,16) 108.5482 estimate D2E/DX2 ! ! A9 A(1,2,17) 108.6678 estimate D2E/DX2 ! ! A10 A(3,2,16) 108.3286 estimate D2E/DX2 ! ! A11 A(3,2,17) 109.9433 estimate D2E/DX2 ! ! A12 A(16,2,17) 107.1817 estimate D2E/DX2 ! ! A13 A(2,3,4) 113.949 estimate D2E/DX2 ! ! A14 A(2,3,14) 109.9433 estimate D2E/DX2 ! ! A15 A(2,3,15) 108.3286 estimate D2E/DX2 ! ! A16 A(4,3,14) 108.6678 estimate D2E/DX2 ! ! A17 A(4,3,15) 108.5482 estimate D2E/DX2 ! ! A18 A(14,3,15) 107.1817 estimate D2E/DX2 ! ! A19 A(3,4,5) 110.1334 estimate D2E/DX2 ! ! A20 A(3,4,9) 108.4919 estimate D2E/DX2 ! ! A21 A(3,4,10) 112.3401 estimate D2E/DX2 ! ! A22 A(5,4,9) 107.6628 estimate D2E/DX2 ! ! A23 A(5,4,10) 109.8021 estimate D2E/DX2 ! ! A24 A(9,4,10) 108.2719 estimate D2E/DX2 ! ! A25 A(4,5,6) 111.3112 estimate D2E/DX2 ! ! A26 A(4,5,7) 111.1593 estimate D2E/DX2 ! ! A27 A(4,5,8) 111.3713 estimate D2E/DX2 ! ! A28 A(6,5,7) 107.7681 estimate D2E/DX2 ! ! A29 A(6,5,8) 107.2039 estimate D2E/DX2 ! ! A30 A(7,5,8) 107.8364 estimate D2E/DX2 ! ! A31 A(4,10,11) 111.1318 estimate D2E/DX2 ! ! A32 A(4,10,12) 111.8942 estimate D2E/DX2 ! ! A33 A(4,10,13) 111.1359 estimate D2E/DX2 ! ! A34 A(11,10,12) 106.6384 estimate D2E/DX2 ! ! A35 A(11,10,13) 107.7605 estimate D2E/DX2 ! ! A36 A(12,10,13) 108.0654 estimate D2E/DX2 ! ! A37 A(1,18,19) 111.3112 estimate D2E/DX2 ! ! A38 A(1,18,20) 111.1593 estimate D2E/DX2 ! ! A39 A(1,18,21) 111.3713 estimate D2E/DX2 ! ! A40 A(19,18,20) 107.7681 estimate D2E/DX2 ! ! A41 A(19,18,21) 107.2039 estimate D2E/DX2 ! ! A42 A(20,18,21) 107.8364 estimate D2E/DX2 ! ! A43 A(1,23,24) 111.8942 estimate D2E/DX2 ! ! A44 A(1,23,25) 111.1359 estimate D2E/DX2 ! ! A45 A(1,23,26) 111.1318 estimate D2E/DX2 ! ! A46 A(24,23,25) 108.0654 estimate D2E/DX2 ! ! A47 A(24,23,26) 106.6384 estimate D2E/DX2 ! ! A48 A(25,23,26) 107.7605 estimate D2E/DX2 ! ! D1 D(18,1,2,3) -174.8248 estimate D2E/DX2 ! ! D2 D(18,1,2,16) -54.0294 estimate D2E/DX2 ! ! D3 D(18,1,2,17) 62.2182 estimate D2E/DX2 ! ! D4 D(22,1,2,3) -57.2204 estimate D2E/DX2 ! ! D5 D(22,1,2,16) 63.5749 estimate D2E/DX2 ! ! D6 D(22,1,2,17) 179.8226 estimate D2E/DX2 ! ! D7 D(23,1,2,3) 62.44 estimate D2E/DX2 ! ! D8 D(23,1,2,16) -176.7646 estimate D2E/DX2 ! ! D9 D(23,1,2,17) -60.517 estimate D2E/DX2 ! ! D10 D(2,1,18,19) 177.7468 estimate D2E/DX2 ! ! D11 D(2,1,18,20) -62.105 estimate D2E/DX2 ! ! D12 D(2,1,18,21) 58.1705 estimate D2E/DX2 ! ! D13 D(22,1,18,19) 59.6304 estimate D2E/DX2 ! ! D14 D(22,1,18,20) 179.7787 estimate D2E/DX2 ! ! D15 D(22,1,18,21) -59.9458 estimate D2E/DX2 ! ! D16 D(23,1,18,19) -58.039 estimate D2E/DX2 ! ! D17 D(23,1,18,20) 62.1092 estimate D2E/DX2 ! ! D18 D(23,1,18,21) -177.6153 estimate D2E/DX2 ! ! D19 D(2,1,23,24) -63.9192 estimate D2E/DX2 ! ! D20 D(2,1,23,25) 56.9897 estimate D2E/DX2 ! ! D21 D(2,1,23,26) 176.992 estimate D2E/DX2 ! ! D22 D(18,1,23,24) 173.159 estimate D2E/DX2 ! ! D23 D(18,1,23,25) -65.9321 estimate D2E/DX2 ! ! D24 D(18,1,23,26) 54.0702 estimate D2E/DX2 ! ! D25 D(22,1,23,24) 55.8693 estimate D2E/DX2 ! ! D26 D(22,1,23,25) 176.7782 estimate D2E/DX2 ! ! D27 D(22,1,23,26) -63.2195 estimate D2E/DX2 ! ! D28 D(1,2,3,4) 169.5487 estimate D2E/DX2 ! ! D29 D(1,2,3,14) -68.1928 estimate D2E/DX2 ! ! D30 D(1,2,3,15) 48.6308 estimate D2E/DX2 ! ! D31 D(16,2,3,4) 48.6308 estimate D2E/DX2 ! ! D32 D(16,2,3,14) 170.8893 estimate D2E/DX2 ! ! D33 D(16,2,3,15) -72.2871 estimate D2E/DX2 ! ! D34 D(17,2,3,4) -68.1928 estimate D2E/DX2 ! ! D35 D(17,2,3,14) 54.0657 estimate D2E/DX2 ! ! D36 D(17,2,3,15) 170.8893 estimate D2E/DX2 ! ! D37 D(2,3,4,5) -174.8248 estimate D2E/DX2 ! ! D38 D(2,3,4,9) -57.2204 estimate D2E/DX2 ! ! D39 D(2,3,4,10) 62.44 estimate D2E/DX2 ! ! D40 D(14,3,4,5) 62.2182 estimate D2E/DX2 ! ! D41 D(14,3,4,9) 179.8226 estimate D2E/DX2 ! ! D42 D(14,3,4,10) -60.517 estimate D2E/DX2 ! ! D43 D(15,3,4,5) -54.0294 estimate D2E/DX2 ! ! D44 D(15,3,4,9) 63.5749 estimate D2E/DX2 ! ! D45 D(15,3,4,10) -176.7646 estimate D2E/DX2 ! ! D46 D(3,4,5,6) 177.7468 estimate D2E/DX2 ! ! D47 D(3,4,5,7) -62.105 estimate D2E/DX2 ! ! D48 D(3,4,5,8) 58.1705 estimate D2E/DX2 ! ! D49 D(9,4,5,6) 59.6304 estimate D2E/DX2 ! ! D50 D(9,4,5,7) 179.7787 estimate D2E/DX2 ! ! D51 D(9,4,5,8) -59.9458 estimate D2E/DX2 ! ! D52 D(10,4,5,6) -58.039 estimate D2E/DX2 ! ! D53 D(10,4,5,7) 62.1092 estimate D2E/DX2 ! ! D54 D(10,4,5,8) -177.6153 estimate D2E/DX2 ! ! D55 D(3,4,10,11) 176.992 estimate D2E/DX2 ! ! D56 D(3,4,10,12) -63.9192 estimate D2E/DX2 ! ! D57 D(3,4,10,13) 56.9897 estimate D2E/DX2 ! ! D58 D(5,4,10,11) 54.0702 estimate D2E/DX2 ! ! D59 D(5,4,10,12) 173.159 estimate D2E/DX2 ! ! D60 D(5,4,10,13) -65.9321 estimate D2E/DX2 ! ! D61 D(9,4,10,11) -63.2195 estimate D2E/DX2 ! ! D62 D(9,4,10,12) 55.8693 estimate D2E/DX2 ! ! D63 D(9,4,10,13) 176.7782 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 146 maximum allowed number of steps= 156. 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 1.542667 3 6 0 1.405765 0.000000 2.167056 4 6 0 1.415259 0.255747 3.688347 5 6 0 2.863497 0.365797 4.198078 6 1 0 2.892849 0.590986 5.289097 7 1 0 3.421601 -0.583975 4.031831 8 1 0 3.416117 1.181934 3.678089 9 1 0 0.910504 1.233654 3.886753 10 6 0 0.669689 -0.838968 4.469782 11 1 0 0.734985 -0.663652 5.568216 12 1 0 -0.413849 -0.866022 4.215122 13 1 0 1.099026 -1.845238 4.260180 14 1 0 1.911222 -0.972806 1.965657 15 1 0 2.010523 0.794794 1.669784 16 1 0 -0.541521 0.908578 1.897563 17 1 0 -0.574468 -0.886059 1.899438 18 6 0 -1.439312 0.130360 -0.529826 19 1 0 -1.458718 0.173103 -1.643240 20 1 0 -2.064803 -0.734999 -0.211862 21 1 0 -1.927125 1.059853 -0.155744 22 1 0 0.574162 0.891623 -0.354670 23 6 0 0.658114 -1.261000 -0.584534 24 1 0 1.738265 -1.325174 -0.322249 25 1 0 0.157145 -2.184214 -0.213657 26 1 0 0.599145 -1.265887 -1.697213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542667 0.000000 3 C 2.583081 1.538192 0.000000 4 C 3.958821 2.583081 1.542667 0.000000 5 C 5.094829 3.922325 2.526627 1.539263 0.000000 6 H 6.057425 4.770071 3.508251 2.204101 1.114403 7 H 5.320154 4.271337 2.807492 2.201936 1.114085 8 H 5.157049 4.198434 2.778795 2.204849 1.114386 9 H 4.178249 2.801010 2.173601 1.118233 2.159694 10 C 4.596879 3.117747 2.558949 1.537828 2.517553 11 H 5.655587 4.145561 3.529627 2.200449 2.732692 12 H 4.323022 2.839592 2.873250 2.209411 3.501238 13 H 4.770943 3.463761 2.807162 2.200258 2.829469 14 H 2.909112 2.185873 1.114630 2.173241 2.771712 15 H 2.731681 2.165655 1.115665 2.172442 2.702567 16 H 2.172442 1.115665 2.165655 2.731681 4.145012 17 H 2.173241 1.114630 2.185873 2.909112 4.320937 18 C 1.539263 2.526627 3.922325 5.094829 6.397083 19 H 2.204101 3.508251 4.770071 6.057425 7.269090 20 H 2.201936 2.807492 4.271337 5.320154 6.704287 21 H 2.204849 2.778795 4.198434 5.157049 6.510572 22 H 1.118233 2.173601 2.801010 4.178249 5.122994 23 C 1.537828 2.558949 3.117747 4.596879 5.512128 24 H 2.209411 2.873250 2.839592 4.323022 4.955692 25 H 2.200258 2.807162 3.463761 4.770943 5.769776 26 H 2.200449 3.529627 4.145561 5.655587 6.522587 6 7 8 9 10 6 H 0.000000 7 H 1.800230 0.000000 8 H 1.793983 1.800999 0.000000 9 H 2.511829 3.103293 2.514819 0.000000 10 C 2.767397 2.798185 3.500526 2.166489 0.000000 11 H 2.511653 3.095921 3.763938 2.541238 1.114252 12 H 3.769688 3.850171 4.376204 2.504071 1.113390 13 H 3.195569 2.652787 3.856360 3.107179 1.113931 14 H 3.801880 2.588727 3.136882 3.092007 2.798205 15 H 3.730880 3.077565 2.481704 2.513482 3.508133 16 H 4.837176 4.742272 4.348320 2.484135 3.337252 17 H 5.068900 4.539485 4.833731 3.263088 2.856013 18 C 7.269090 6.704287 6.510572 5.122994 5.512128 19 H 8.195613 7.523105 7.286858 6.108912 6.551598 20 H 7.523105 6.937750 6.989051 5.433847 5.422734 21 H 7.286858 6.989051 6.577493 4.942078 5.634222 22 H 6.108912 5.433847 4.942078 4.268464 5.126344 23 C 6.551598 5.422734 5.634222 5.126344 5.071917 24 H 6.040856 4.726628 5.010337 4.994846 4.933742 25 H 6.742857 5.589419 6.090775 5.390987 4.899693 26 H 7.584035 6.422866 6.543777 6.125792 6.182156 11 12 13 14 15 11 H 0.000000 12 H 1.786515 0.000000 13 H 1.799896 1.802688 0.000000 14 H 3.802306 3.236889 2.585660 0.000000 15 H 4.353370 3.887755 3.809297 1.794940 0.000000 16 H 4.192263 2.921743 3.982067 3.091955 2.564714 17 H 3.901803 2.321335 3.048559 2.488085 3.091955 18 C 6.522587 4.955692 5.769776 4.320937 4.145012 19 H 7.584035 6.040856 6.742857 5.068900 4.837176 20 H 6.422866 4.726628 5.589419 4.539485 4.742272 21 H 6.543777 5.010337 6.090775 4.833731 4.348320 22 H 6.125792 4.994846 5.390987 3.263088 2.484135 23 C 6.182156 4.933742 4.899693 2.856013 3.337252 24 H 6.011802 5.042832 4.655937 2.321335 2.921743 25 H 6.006335 4.655937 4.584459 3.048559 3.982067 26 H 7.291611 6.011802 6.006335 3.901803 4.192263 16 17 18 19 20 16 H 0.000000 17 H 1.794940 0.000000 18 C 2.702567 2.771712 0.000000 19 H 3.730880 3.801880 1.114403 0.000000 20 H 3.077565 2.588727 1.114085 1.800230 0.000000 21 H 2.481704 3.136882 1.114386 1.793983 1.800999 22 H 2.513482 3.092007 2.159694 2.511829 3.103293 23 C 3.508133 2.798205 2.517553 2.767397 2.798185 24 H 3.887755 3.236889 3.501238 3.769688 3.850171 25 H 3.809297 2.585660 2.829469 3.195569 2.652787 26 H 4.353370 3.802306 2.732692 2.511653 3.095921 21 22 23 24 25 21 H 0.000000 22 H 2.514819 0.000000 23 C 3.500526 2.166489 0.000000 24 H 4.376204 2.504071 1.113390 0.000000 25 H 3.856360 3.107179 1.113931 1.802688 0.000000 26 H 3.763938 2.541238 1.114252 1.786515 1.799896 26 26 H 0.000000 Stoichiometry C8H18 Framework group C2[X(C8H18)] Deg. of freedom 37 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096960 1.977034 -0.319837 2 6 0 0.518308 0.568213 -0.191430 3 6 0 -0.518308 -0.568213 -0.191430 4 6 0 0.096960 -1.977034 -0.319837 5 6 0 -1.016823 -3.032613 -0.440544 6 1 0 -0.593379 -4.054617 -0.575069 7 1 0 -1.657452 -3.047285 0.470809 8 1 0 -1.674694 -2.830416 -1.317002 9 1 0 0.703519 -2.014946 -1.258504 10 6 0 1.016823 -2.323178 0.862936 11 1 0 1.406996 -3.363370 0.777366 12 1 0 1.904387 -1.652529 0.908740 13 1 0 0.472865 -2.242926 1.831705 14 1 0 -1.126358 -0.528165 0.741881 15 1 0 -1.216238 -0.406453 -1.046671 16 1 0 1.216238 0.406453 -1.046671 17 1 0 1.126358 0.528165 0.741881 18 6 0 1.016823 3.032613 -0.440544 19 1 0 0.593379 4.054617 -0.575069 20 1 0 1.657452 3.047285 0.470809 21 1 0 1.674694 2.830416 -1.317002 22 1 0 -0.703519 2.014946 -1.258504 23 6 0 -1.016823 2.323178 0.862936 24 1 0 -1.904387 1.652529 0.908740 25 1 0 -0.472865 2.242926 1.831705 26 1 0 -1.406996 3.363370 0.777366 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8361617 0.8213207 0.7729555 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted cartesian basis functions of B symmetry. There are 78 symmetry adapted basis functions of A symmetry. There are 78 symmetry adapted basis functions of B symmetry. 156 basis functions, 296 primitive gaussians, 156 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 397.2322025391 Hartrees. NAtoms= 26 NActive= 26 NUniq= 13 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 156 RedAO= T EigKep= 2.22D-03 NBF= 78 78 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 78 78 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. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=112607764. 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) = -315.708102230 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0116 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18657 -10.18657 -10.17668 -10.17647 -10.17384 Alpha occ. eigenvalues -- -10.17384 -10.17346 -10.17346 -0.81137 -0.78330 Alpha occ. eigenvalues -- -0.70851 -0.67244 -0.67107 -0.62038 -0.55135 Alpha occ. eigenvalues -- -0.54553 -0.46812 -0.44352 -0.43561 -0.42778 Alpha occ. eigenvalues -- -0.41165 -0.38862 -0.38762 -0.37629 -0.37357 Alpha occ. eigenvalues -- -0.34914 -0.34477 -0.34199 -0.32468 -0.31980 Alpha occ. eigenvalues -- -0.31165 -0.30715 -0.29545 Alpha virt. eigenvalues -- 0.08273 0.09335 0.11293 0.11741 0.14142 Alpha virt. eigenvalues -- 0.14335 0.14910 0.14917 0.15643 0.16450 Alpha virt. eigenvalues -- 0.17187 0.17377 0.17944 0.18623 0.19913 Alpha virt. eigenvalues -- 0.21061 0.21294 0.22072 0.24139 0.24514 Alpha virt. eigenvalues -- 0.25460 0.26271 0.27428 0.29156 0.30343 Alpha virt. eigenvalues -- 0.50050 0.50787 0.51126 0.52644 0.52723 Alpha virt. eigenvalues -- 0.53318 0.55805 0.57605 0.61201 0.62147 Alpha virt. eigenvalues -- 0.65306 0.65951 0.70439 0.71623 0.71998 Alpha virt. eigenvalues -- 0.73264 0.73523 0.76017 0.77381 0.82242 Alpha virt. eigenvalues -- 0.82911 0.85324 0.85591 0.86984 0.87720 Alpha virt. eigenvalues -- 0.88422 0.89461 0.89609 0.89769 0.90710 Alpha virt. eigenvalues -- 0.92236 0.92353 0.92650 0.95086 0.95578 Alpha virt. eigenvalues -- 0.96045 0.96106 0.97076 0.99212 1.01007 Alpha virt. eigenvalues -- 1.01845 1.09206 1.16185 1.24177 1.39796 Alpha virt. eigenvalues -- 1.41629 1.42154 1.45025 1.45408 1.48408 Alpha virt. eigenvalues -- 1.59209 1.61729 1.64921 1.70503 1.73271 Alpha virt. eigenvalues -- 1.79200 1.79281 1.84883 1.85742 1.88115 Alpha virt. eigenvalues -- 1.90063 1.92207 1.95275 1.99640 2.00999 Alpha virt. eigenvalues -- 2.01954 2.01968 2.07242 2.07403 2.10030 Alpha virt. eigenvalues -- 2.10444 2.15776 2.21795 2.22672 2.23756 Alpha virt. eigenvalues -- 2.23828 2.25567 2.29158 2.31122 2.38768 Alpha virt. eigenvalues -- 2.46456 2.48371 2.51262 2.51687 2.54604 Alpha virt. eigenvalues -- 2.65900 2.68112 2.73881 2.80117 2.84904 Alpha virt. eigenvalues -- 4.11405 4.18517 4.28172 4.28335 4.30733 Alpha virt. eigenvalues -- 4.43457 4.54385 4.62244 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.849260 0.383496 -0.033544 0.003350 -0.000111 0.000001 2 C 0.383496 5.033136 0.371566 -0.033544 0.004013 -0.000135 3 C -0.033544 0.371566 5.033136 0.383496 -0.048705 0.004612 4 C 0.003350 -0.033544 0.383496 4.849260 0.373823 -0.028137 5 C -0.000111 0.004013 -0.048705 0.373823 5.120669 0.364701 6 H 0.000001 -0.000135 0.004612 -0.028137 0.364701 0.588096 7 H 0.000000 0.000030 -0.005957 -0.033556 0.369290 -0.030911 8 H -0.000003 0.000008 -0.004043 -0.030091 0.366425 -0.030373 9 H -0.000047 -0.005366 -0.046592 0.376327 -0.045023 -0.003143 10 C 0.000216 -0.003978 -0.048906 0.376316 -0.055777 -0.003981 11 H -0.000002 0.000087 0.004782 -0.030049 -0.004936 0.004503 12 H -0.000039 0.002394 -0.004695 -0.028771 0.005052 -0.000039 13 H -0.000032 -0.000585 -0.005766 -0.034709 -0.004716 -0.000179 14 H -0.004702 -0.035861 0.363452 -0.037057 -0.004007 -0.000068 15 H -0.004095 -0.043689 0.367655 -0.037478 -0.004506 -0.000001 16 H -0.037478 0.367655 -0.043689 -0.004095 0.000139 -0.000001 17 H -0.037057 0.363452 -0.035861 -0.004702 -0.000019 0.000003 18 C 0.373823 -0.048705 0.004013 -0.000111 0.000001 0.000000 19 H -0.028137 0.004612 -0.000135 0.000001 0.000000 0.000000 20 H -0.033556 -0.005957 0.000030 0.000000 0.000000 0.000000 21 H -0.030091 -0.004043 0.000008 -0.000003 0.000000 0.000000 22 H 0.376327 -0.046592 -0.005366 -0.000047 -0.000008 0.000000 23 C 0.376316 -0.048906 -0.003978 0.000216 0.000004 0.000000 24 H -0.028771 -0.004695 0.002394 -0.000039 0.000006 0.000000 25 H -0.034709 -0.005766 -0.000585 -0.000032 0.000000 0.000000 26 H -0.030049 0.004782 0.000087 -0.000002 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 -0.000003 -0.000047 0.000216 -0.000002 -0.000039 2 C 0.000030 0.000008 -0.005366 -0.003978 0.000087 0.002394 3 C -0.005957 -0.004043 -0.046592 -0.048906 0.004782 -0.004695 4 C -0.033556 -0.030091 0.376327 0.376316 -0.030049 -0.028771 5 C 0.369290 0.366425 -0.045023 -0.055777 -0.004936 0.005052 6 H -0.030911 -0.030373 -0.003143 -0.003981 0.004503 -0.000039 7 H 0.587024 -0.030626 0.005513 -0.005275 -0.000175 -0.000036 8 H -0.030626 0.587068 -0.003152 0.005238 0.000004 -0.000180 9 H 0.005513 -0.003152 0.643155 -0.046879 -0.002651 -0.003507 10 C -0.005275 0.005238 -0.046879 5.120199 0.367466 0.367255 11 H -0.000175 0.000004 -0.002651 0.367466 0.586538 -0.030769 12 H -0.000036 -0.000180 -0.003507 0.367255 -0.030769 0.578790 13 H 0.004625 -0.000056 0.005532 0.369071 -0.030824 -0.030449 14 H 0.005100 -0.000239 0.006049 -0.007813 -0.000042 0.000023 15 H -0.000257 0.005058 -0.003615 0.005520 -0.000155 -0.000059 16 H 0.000010 0.000000 0.006645 -0.001101 -0.000044 0.000838 17 H 0.000003 0.000000 -0.000155 0.002502 -0.000046 0.001947 18 C 0.000000 0.000000 -0.000008 0.000004 0.000000 0.000006 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 -0.000003 0.000000 -0.000003 21 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000001 22 H 0.000000 -0.000001 0.000006 0.000002 0.000000 -0.000001 23 C -0.000003 0.000000 0.000002 -0.000028 0.000000 0.000008 24 H -0.000003 0.000001 -0.000001 0.000008 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 -0.000001 0.000000 -0.000004 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000032 -0.004702 -0.004095 -0.037478 -0.037057 0.373823 2 C -0.000585 -0.035861 -0.043689 0.367655 0.363452 -0.048705 3 C -0.005766 0.363452 0.367655 -0.043689 -0.035861 0.004013 4 C -0.034709 -0.037057 -0.037478 -0.004095 -0.004702 -0.000111 5 C -0.004716 -0.004007 -0.004506 0.000139 -0.000019 0.000001 6 H -0.000179 -0.000068 -0.000001 -0.000001 0.000003 0.000000 7 H 0.004625 0.005100 -0.000257 0.000010 0.000003 0.000000 8 H -0.000056 -0.000239 0.005058 0.000000 0.000000 0.000000 9 H 0.005532 0.006049 -0.003615 0.006645 -0.000155 -0.000008 10 C 0.369071 -0.007813 0.005520 -0.001101 0.002502 0.000004 11 H -0.030824 -0.000042 -0.000155 -0.000044 -0.000046 0.000000 12 H -0.030449 0.000023 -0.000059 0.000838 0.001947 0.000006 13 H 0.586517 0.005812 0.000003 0.000117 0.000484 0.000000 14 H 0.005812 0.614740 -0.036585 0.005578 -0.005810 -0.000019 15 H 0.000003 -0.036585 0.621716 -0.003293 0.005578 0.000139 16 H 0.000117 0.005578 -0.003293 0.621716 -0.036585 -0.004506 17 H 0.000484 -0.005810 0.005578 -0.036585 0.614740 -0.004007 18 C 0.000000 -0.000019 0.000139 -0.004506 -0.004007 5.120669 19 H 0.000000 0.000003 -0.000001 -0.000001 -0.000068 0.364701 20 H 0.000000 0.000003 0.000010 -0.000257 0.005100 0.369290 21 H 0.000000 0.000000 0.000000 0.005058 -0.000239 0.366425 22 H 0.000000 -0.000155 0.006645 -0.003615 0.006049 -0.045023 23 C -0.000001 0.002502 -0.001101 0.005520 -0.007813 -0.055777 24 H -0.000004 0.001947 0.000838 -0.000059 0.000023 0.005052 25 H 0.000006 0.000484 0.000117 0.000003 0.005812 -0.004716 26 H 0.000000 -0.000046 -0.000044 -0.000155 -0.000042 -0.004936 19 20 21 22 23 24 1 C -0.028137 -0.033556 -0.030091 0.376327 0.376316 -0.028771 2 C 0.004612 -0.005957 -0.004043 -0.046592 -0.048906 -0.004695 3 C -0.000135 0.000030 0.000008 -0.005366 -0.003978 0.002394 4 C 0.000001 0.000000 -0.000003 -0.000047 0.000216 -0.000039 5 C 0.000000 0.000000 0.000000 -0.000008 0.000004 0.000006 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 -0.000003 -0.000003 8 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000001 9 H 0.000000 0.000000 -0.000001 0.000006 0.000002 -0.000001 10 C 0.000000 -0.000003 0.000000 0.000002 -0.000028 0.000008 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 -0.000003 0.000001 -0.000001 0.000008 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 -0.000001 -0.000004 14 H 0.000003 0.000003 0.000000 -0.000155 0.002502 0.001947 15 H -0.000001 0.000010 0.000000 0.006645 -0.001101 0.000838 16 H -0.000001 -0.000257 0.005058 -0.003615 0.005520 -0.000059 17 H -0.000068 0.005100 -0.000239 0.006049 -0.007813 0.000023 18 C 0.364701 0.369290 0.366425 -0.045023 -0.055777 0.005052 19 H 0.588096 -0.030911 -0.030373 -0.003143 -0.003981 -0.000039 20 H -0.030911 0.587024 -0.030626 0.005513 -0.005275 -0.000036 21 H -0.030373 -0.030626 0.587068 -0.003152 0.005238 -0.000180 22 H -0.003143 0.005513 -0.003152 0.643155 -0.046879 -0.003507 23 C -0.003981 -0.005275 0.005238 -0.046879 5.120199 0.367255 24 H -0.000039 -0.000036 -0.000180 -0.003507 0.367255 0.578790 25 H -0.000179 0.004625 -0.000056 0.005532 0.369071 -0.030449 26 H 0.004503 -0.000175 0.000004 -0.002651 0.367466 -0.030769 25 26 1 C -0.034709 -0.030049 2 C -0.005766 0.004782 3 C -0.000585 0.000087 4 C -0.000032 -0.000002 5 C 0.000000 0.000000 6 H 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 C -0.000001 0.000000 11 H 0.000000 0.000000 12 H -0.000004 0.000000 13 H 0.000006 0.000000 14 H 0.000484 -0.000046 15 H 0.000117 -0.000044 16 H 0.000003 -0.000155 17 H 0.005812 -0.000042 18 C -0.004716 -0.004936 19 H -0.000179 0.004503 20 H 0.004625 -0.000175 21 H -0.000056 0.000004 22 H 0.005532 -0.002651 23 C 0.369071 0.367466 24 H -0.030449 -0.030769 25 H 0.586517 -0.030824 26 H -0.030824 0.586538 Mulliken charges: 1 1 C -0.060366 2 C -0.247408 3 C -0.247408 4 C -0.060366 5 C -0.436317 6 H 0.135052 7 H 0.135204 8 H 0.134962 9 H 0.116910 10 C -0.440053 11 H 0.136312 12 H 0.142238 13 H 0.135154 14 H 0.126711 15 H 0.121600 16 H 0.121600 17 H 0.126711 18 C -0.436317 19 H 0.135052 20 H 0.135204 21 H 0.134962 22 H 0.116910 23 C -0.440053 24 H 0.142238 25 H 0.135154 26 H 0.136312 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056545 2 C 0.000904 3 C 0.000904 4 C 0.056545 5 C -0.031099 10 C -0.026349 18 C -0.031099 23 C -0.026349 Electronic spatial extent (au): = 1666.8890 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0947 Tot= 0.0947 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.5313 YY= -55.9671 ZZ= -54.6979 XY= -0.5341 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1325 YY= -0.5683 ZZ= 0.7009 XY= -0.5341 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.9387 XYY= 0.0000 XXY= 0.0000 XXZ= -0.4245 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.9923 XYZ= 1.8215 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -348.7420 YYYY= -1760.9031 ZZZZ= -219.5300 XXXY= -41.4643 XXXZ= 0.0000 YYYX= -62.1931 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -359.6411 XXZZ= -92.8200 YYZZ= -334.6376 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.4951 N-N= 3.972322025391D+02 E-N=-1.522644573123D+03 KE= 3.120754689823D+02 Symmetry A KE= 1.574180726622D+02 Symmetry B KE= 1.546573963202D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002021715 0.003336744 -0.004211986 2 6 -0.002403503 0.001345226 0.002143914 3 6 0.002482792 0.000790504 -0.002322428 4 6 0.002287810 0.003830791 0.003612891 5 6 0.008522543 0.004170701 0.004051514 6 1 -0.000172683 -0.002944322 -0.010512160 7 1 -0.005041045 0.008715747 0.001566225 8 1 -0.004957113 -0.008462496 0.004452046 9 1 0.003960904 -0.009171047 -0.002646400 10 6 -0.008696207 -0.004132708 0.006132559 11 1 0.000312254 -0.001911296 -0.010667676 12 1 0.010910018 -0.000937472 0.001883240 13 1 -0.003850820 0.009012263 0.001863744 14 1 -0.003092967 0.009181005 0.001480791 15 1 -0.003798827 -0.007850521 0.004085551 16 1 0.003185228 -0.008677313 -0.002704080 17 1 0.003751436 0.008555450 -0.002963284 18 6 -0.008217074 0.004057390 -0.004739255 19 1 0.000020107 -0.001165459 0.010855674 20 1 0.005659403 0.007940301 -0.002958413 21 1 0.004293030 -0.009425183 -0.002956913 22 1 -0.004609093 -0.008288509 0.004105749 23 6 0.008330381 -0.005721155 -0.005308929 24 1 -0.010960814 -0.000430774 -0.001768875 25 1 0.004492434 0.008270216 -0.003308292 26 1 -0.000386481 -0.000088082 0.010834793 ------------------------------------------------------------------- Cartesian Forces: Max 0.010960814 RMS 0.005677377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.011025991 RMS 0.003834267 Search for a local minimum. Step number 1 out of a maximum of 146 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 0.00247 0.00247 0.00261 Eigenvalues --- 0.00266 0.00266 0.03343 0.03343 0.03507 Eigenvalues --- 0.03507 0.04560 0.04560 0.04743 0.04743 Eigenvalues --- 0.04880 0.04880 0.05337 0.05337 0.05385 Eigenvalues --- 0.05385 0.05398 0.05398 0.05431 0.05431 Eigenvalues --- 0.08464 0.08464 0.12313 0.12313 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16420 0.16420 0.16890 0.16890 Eigenvalues --- 0.21962 0.21962 0.28284 0.28284 0.28584 Eigenvalues --- 0.28584 0.28680 0.28712 0.28712 0.31744 Eigenvalues --- 0.31744 0.32007 0.32007 0.32115 0.32115 Eigenvalues --- 0.32138 0.32138 0.32140 0.32140 0.32154 Eigenvalues --- 0.32154 0.32171 0.32171 0.32187 0.32187 Eigenvalues --- 0.32244 0.32244 RFO step: Lambda=-6.68880362D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01930320 RMS(Int)= 0.00015853 Iteration 2 RMS(Cart)= 0.00026446 RMS(Int)= 0.00004271 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004271 ClnCor: largest displacement from symmetrization is 3.92D-10 for atom 26. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91522 -0.00055 0.00000 -0.00188 -0.00188 2.91333 R2 2.90878 -0.00159 0.00000 -0.00544 -0.00544 2.90335 R3 2.11315 -0.01028 0.00000 -0.03171 -0.03171 2.08144 R4 2.90607 -0.00120 0.00000 -0.00410 -0.00410 2.90197 R5 2.90676 0.00018 0.00000 0.00060 0.00060 2.90737 R6 2.10830 -0.00947 0.00000 -0.02899 -0.02899 2.07931 R7 2.10634 -0.00968 0.00000 -0.02954 -0.02954 2.07681 R8 2.91522 -0.00055 0.00000 -0.00188 -0.00188 2.91333 R9 2.10634 -0.00968 0.00000 -0.02954 -0.02954 2.07681 R10 2.10830 -0.00947 0.00000 -0.02899 -0.02899 2.07931 R11 2.90878 -0.00159 0.00000 -0.00544 -0.00544 2.90335 R12 2.11315 -0.01028 0.00000 -0.03171 -0.03171 2.08144 R13 2.90607 -0.00120 0.00000 -0.00410 -0.00410 2.90197 R14 2.10592 -0.01089 0.00000 -0.03320 -0.03320 2.07272 R15 2.10532 -0.01019 0.00000 -0.03103 -0.03103 2.07429 R16 2.10588 -0.01073 0.00000 -0.03271 -0.03271 2.07317 R17 2.10563 -0.01080 0.00000 -0.03290 -0.03290 2.07273 R18 2.10400 -0.01103 0.00000 -0.03350 -0.03350 2.07050 R19 2.10503 -0.00998 0.00000 -0.03036 -0.03036 2.07466 R20 2.10592 -0.01089 0.00000 -0.03320 -0.03320 2.07272 R21 2.10532 -0.01019 0.00000 -0.03103 -0.03103 2.07429 R22 2.10588 -0.01073 0.00000 -0.03271 -0.03271 2.07317 R23 2.10400 -0.01103 0.00000 -0.03350 -0.03350 2.07050 R24 2.10503 -0.00998 0.00000 -0.03036 -0.03036 2.07466 R25 2.10563 -0.01080 0.00000 -0.03290 -0.03290 2.07273 A1 1.92219 0.00034 0.00000 0.00845 0.00833 1.93052 A2 1.89354 -0.00069 0.00000 -0.01647 -0.01646 1.87708 A3 1.96070 -0.00001 0.00000 0.00449 0.00431 1.96501 A4 1.87907 -0.00006 0.00000 -0.00139 -0.00131 1.87776 A5 1.91641 0.00072 0.00000 0.01238 0.01228 1.92869 A6 1.88970 -0.00032 0.00000 -0.00843 -0.00844 1.88126 A7 1.98879 0.00334 0.00000 0.01921 0.01914 2.00792 A8 1.89452 -0.00101 0.00000 -0.00352 -0.00364 1.89089 A9 1.89661 -0.00127 0.00000 -0.00587 -0.00597 1.89064 A10 1.89069 -0.00049 0.00000 0.00253 0.00250 1.89319 A11 1.91887 -0.00043 0.00000 0.00246 0.00245 1.92133 A12 1.87067 -0.00035 0.00000 -0.01709 -0.01713 1.85355 A13 1.98879 0.00334 0.00000 0.01921 0.01914 2.00792 A14 1.91887 -0.00043 0.00000 0.00246 0.00245 1.92133 A15 1.89069 -0.00049 0.00000 0.00253 0.00250 1.89319 A16 1.89661 -0.00127 0.00000 -0.00587 -0.00597 1.89064 A17 1.89452 -0.00101 0.00000 -0.00352 -0.00364 1.89089 A18 1.87067 -0.00035 0.00000 -0.01709 -0.01713 1.85355 A19 1.92219 0.00034 0.00000 0.00845 0.00833 1.93052 A20 1.89354 -0.00069 0.00000 -0.01647 -0.01646 1.87708 A21 1.96070 -0.00001 0.00000 0.00449 0.00431 1.96501 A22 1.87907 -0.00006 0.00000 -0.00139 -0.00131 1.87776 A23 1.91641 0.00072 0.00000 0.01238 0.01228 1.92869 A24 1.88970 -0.00032 0.00000 -0.00843 -0.00844 1.88126 A25 1.94275 0.00024 0.00000 0.00279 0.00278 1.94552 A26 1.94010 -0.00018 0.00000 -0.00359 -0.00358 1.93651 A27 1.94380 0.00025 0.00000 0.00269 0.00267 1.94647 A28 1.88091 -0.00031 0.00000 -0.00409 -0.00409 1.87682 A29 1.87106 0.00032 0.00000 0.00669 0.00666 1.87772 A30 1.88210 -0.00035 0.00000 -0.00457 -0.00457 1.87753 A31 1.93962 -0.00046 0.00000 -0.00135 -0.00139 1.93823 A32 1.95292 0.00095 0.00000 0.00769 0.00768 1.96060 A33 1.93969 -0.00037 0.00000 -0.00559 -0.00559 1.93410 A34 1.86119 0.00052 0.00000 0.00952 0.00948 1.87067 A35 1.88078 -0.00003 0.00000 -0.00397 -0.00400 1.87678 A36 1.88610 -0.00062 0.00000 -0.00626 -0.00624 1.87985 A37 1.94275 0.00024 0.00000 0.00279 0.00278 1.94552 A38 1.94010 -0.00018 0.00000 -0.00359 -0.00358 1.93651 A39 1.94380 0.00025 0.00000 0.00269 0.00267 1.94647 A40 1.88091 -0.00031 0.00000 -0.00409 -0.00409 1.87682 A41 1.87106 0.00032 0.00000 0.00669 0.00666 1.87772 A42 1.88210 -0.00035 0.00000 -0.00457 -0.00457 1.87753 A43 1.95292 0.00095 0.00000 0.00769 0.00768 1.96060 A44 1.93969 -0.00037 0.00000 -0.00559 -0.00559 1.93410 A45 1.93962 -0.00046 0.00000 -0.00135 -0.00139 1.93823 A46 1.88610 -0.00062 0.00000 -0.00626 -0.00624 1.87985 A47 1.86119 0.00052 0.00000 0.00952 0.00948 1.87067 A48 1.88078 -0.00003 0.00000 -0.00397 -0.00400 1.87678 D1 -3.05127 0.00054 0.00000 0.01744 0.01744 -3.03383 D2 -0.94299 0.00138 0.00000 0.03073 0.03072 -0.91227 D3 1.08591 -0.00027 0.00000 0.00538 0.00542 1.09134 D4 -0.99868 0.00025 0.00000 0.01088 0.01085 -0.98783 D5 1.10959 0.00109 0.00000 0.02417 0.02413 1.13372 D6 3.13850 -0.00056 0.00000 -0.00118 -0.00117 3.13733 D7 1.08978 -0.00062 0.00000 -0.00777 -0.00777 1.08201 D8 -3.08512 0.00022 0.00000 0.00552 0.00550 -3.07962 D9 -1.05622 -0.00143 0.00000 -0.01983 -0.01979 -1.07601 D10 3.10227 -0.00014 0.00000 -0.00939 -0.00942 3.09284 D11 -1.08394 -0.00048 0.00000 -0.01512 -0.01516 -1.09909 D12 1.01527 -0.00087 0.00000 -0.02154 -0.02158 0.99369 D13 1.04075 0.00055 0.00000 0.00651 0.00652 1.04726 D14 3.13773 0.00020 0.00000 0.00078 0.00078 3.13851 D15 -1.04625 -0.00019 0.00000 -0.00564 -0.00564 -1.05189 D16 -1.01297 0.00058 0.00000 0.01060 0.01064 -1.00233 D17 1.08401 0.00023 0.00000 0.00487 0.00490 1.08891 D18 -3.09997 -0.00016 0.00000 -0.00155 -0.00152 -3.10149 D19 -1.11560 0.00122 0.00000 0.03145 0.03148 -1.08412 D20 0.99466 0.00082 0.00000 0.02485 0.02485 1.01951 D21 3.08909 0.00023 0.00000 0.01518 0.01519 3.10429 D22 3.02219 0.00027 0.00000 0.00852 0.00851 3.03071 D23 -1.15073 -0.00012 0.00000 0.00192 0.00188 -1.14885 D24 0.94370 -0.00072 0.00000 -0.00774 -0.00777 0.93593 D25 0.97510 0.00013 0.00000 0.00814 0.00816 0.98327 D26 3.08536 -0.00026 0.00000 0.00154 0.00154 3.08690 D27 -1.10339 -0.00085 0.00000 -0.00813 -0.00812 -1.11151 D28 2.95918 0.00010 0.00000 0.00190 0.00190 2.96109 D29 -1.19019 0.00050 0.00000 0.00973 0.00977 -1.18042 D30 0.84877 -0.00044 0.00000 -0.00795 -0.00799 0.84078 D31 0.84877 -0.00044 0.00000 -0.00795 -0.00799 0.84078 D32 2.98258 -0.00004 0.00000 -0.00012 -0.00012 2.98246 D33 -1.26165 -0.00098 0.00000 -0.01781 -0.01787 -1.27952 D34 -1.19019 0.00050 0.00000 0.00973 0.00977 -1.18042 D35 0.94363 0.00089 0.00000 0.01756 0.01763 0.96125 D36 2.98258 -0.00004 0.00000 -0.00012 -0.00012 2.98246 D37 -3.05127 0.00054 0.00000 0.01744 0.01744 -3.03383 D38 -0.99868 0.00025 0.00000 0.01088 0.01085 -0.98783 D39 1.08978 -0.00062 0.00000 -0.00777 -0.00777 1.08201 D40 1.08591 -0.00027 0.00000 0.00538 0.00542 1.09134 D41 3.13850 -0.00056 0.00000 -0.00118 -0.00117 3.13733 D42 -1.05622 -0.00143 0.00000 -0.01983 -0.01979 -1.07601 D43 -0.94299 0.00138 0.00000 0.03073 0.03072 -0.91227 D44 1.10959 0.00109 0.00000 0.02417 0.02413 1.13372 D45 -3.08512 0.00022 0.00000 0.00552 0.00550 -3.07962 D46 3.10227 -0.00014 0.00000 -0.00939 -0.00942 3.09284 D47 -1.08394 -0.00048 0.00000 -0.01512 -0.01516 -1.09909 D48 1.01527 -0.00087 0.00000 -0.02154 -0.02158 0.99369 D49 1.04075 0.00055 0.00000 0.00651 0.00652 1.04726 D50 3.13773 0.00020 0.00000 0.00078 0.00078 3.13851 D51 -1.04625 -0.00019 0.00000 -0.00564 -0.00564 -1.05189 D52 -1.01297 0.00058 0.00000 0.01060 0.01064 -1.00233 D53 1.08401 0.00023 0.00000 0.00487 0.00490 1.08891 D54 -3.09997 -0.00016 0.00000 -0.00155 -0.00152 -3.10149 D55 3.08909 0.00023 0.00000 0.01518 0.01519 3.10429 D56 -1.11560 0.00122 0.00000 0.03145 0.03148 -1.08412 D57 0.99466 0.00082 0.00000 0.02485 0.02485 1.01951 D58 0.94370 -0.00072 0.00000 -0.00774 -0.00777 0.93593 D59 3.02219 0.00027 0.00000 0.00852 0.00851 3.03071 D60 -1.15073 -0.00012 0.00000 0.00192 0.00188 -1.14885 D61 -1.10339 -0.00085 0.00000 -0.00813 -0.00812 -1.11151 D62 0.97510 0.00013 0.00000 0.00814 0.00816 0.98327 D63 3.08536 -0.00026 0.00000 0.00154 0.00154 3.08690 Item Value Threshold Converged? Maximum Force 0.011026 0.000450 NO RMS Force 0.003834 0.000300 NO Maximum Displacement 0.065771 0.001800 NO RMS Displacement 0.019221 0.001200 NO Predicted change in Energy=-3.458239D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007667 -0.010610 -0.006783 2 6 0 0.003360 -0.008574 1.534846 3 6 0 1.401831 -0.006888 2.176169 4 6 0 1.422166 0.245873 3.696841 5 6 0 2.866420 0.378876 4.203716 6 1 0 2.896083 0.608062 5.275929 7 1 0 3.424070 -0.553906 4.049386 8 1 0 3.405207 1.177606 3.679013 9 1 0 0.915151 1.206256 3.880685 10 6 0 0.673133 -0.838513 4.485069 11 1 0 0.735400 -0.654789 5.564620 12 1 0 -0.390320 -0.882568 4.225064 13 1 0 1.105237 -1.829274 4.292751 14 1 0 1.909173 -0.961362 1.977715 15 1 0 2.008371 0.770516 1.687839 16 1 0 -0.541273 0.881551 1.883797 17 1 0 -0.571656 -0.876955 1.885663 18 6 0 -1.441300 0.142502 -0.537572 19 1 0 -1.460604 0.192316 -1.633105 20 1 0 -2.065159 -0.708157 -0.234174 21 1 0 -1.916569 1.054641 -0.155871 22 1 0 0.567548 0.866028 -0.344173 23 6 0 0.654618 -1.262834 -0.599706 24 1 0 1.713521 -1.341361 -0.329455 25 1 0 0.151926 -2.173457 -0.248461 26 1 0 0.599406 -1.256544 -1.695139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541670 0.000000 3 C 2.598457 1.538513 0.000000 4 C 3.978321 2.598457 1.541670 0.000000 5 C 5.112766 3.933205 2.530767 1.536386 0.000000 6 H 6.059832 4.769045 3.495635 2.190235 1.096835 7 H 5.340832 4.280368 2.810270 2.184388 1.097667 8 H 5.161846 4.192498 2.770393 2.191094 1.097075 9 H 4.176693 2.794662 2.148011 1.101453 2.143912 10 C 4.617970 3.137070 2.560004 1.535658 2.524223 11 H 5.657530 4.146390 3.513617 2.184362 2.731624 12 H 4.337656 2.855893 2.859474 2.199433 3.492571 13 H 4.799175 3.483550 2.808732 2.182152 2.825884 14 H 2.918294 2.176250 1.099000 2.156383 2.769050 15 H 2.747055 2.156493 1.100325 2.157540 2.686869 16 H 2.157540 1.100325 2.156493 2.747055 4.152961 17 H 2.156383 1.099000 2.176250 2.918294 4.332534 18 C 1.536386 2.530767 3.933205 5.112766 6.410315 19 H 2.190235 3.495635 4.769045 6.059832 7.268179 20 H 2.184388 2.810270 4.280368 5.340832 6.722870 21 H 2.191094 2.770393 4.192498 5.161846 6.506893 22 H 1.101453 2.148011 2.794662 4.176693 5.119123 23 C 1.535658 2.560004 3.137070 4.617970 5.537160 24 H 2.199433 2.859474 2.855893 4.337656 4.983777 25 H 2.182152 2.808732 3.483550 4.799175 5.805581 26 H 2.184362 3.513617 4.146390 5.657530 6.527667 6 7 8 9 10 6 H 0.000000 7 H 1.770127 0.000000 8 H 1.770234 1.770781 0.000000 9 H 2.495724 3.069414 2.498374 0.000000 10 C 2.767588 2.799727 3.489798 2.145911 0.000000 11 H 2.519263 3.087889 3.747139 2.516235 1.096842 12 H 3.758556 3.832551 4.352989 2.487175 1.095663 13 H 3.180310 2.657588 3.835083 3.069263 1.097864 14 H 3.783556 2.598605 3.115721 3.050892 2.798161 15 H 3.699840 3.055356 2.466099 2.488689 3.492324 16 H 4.837022 4.740702 4.345705 2.492823 3.346643 17 H 5.071923 4.555423 4.822112 3.245070 2.882341 18 C 7.268179 6.722870 6.506893 5.119123 5.537160 19 H 8.178528 7.530444 7.270868 6.088856 6.561059 20 H 7.530444 6.964503 6.985273 5.429483 5.457700 21 H 7.270868 6.985273 6.560698 4.933094 5.641712 22 H 6.088856 5.429483 4.933094 4.252765 5.122322 23 C 6.561059 5.457700 5.641712 5.122322 5.102482 24 H 6.051366 4.766582 5.027406 4.985281 4.951253 25 H 6.766545 5.639269 6.102337 5.390253 4.945709 26 H 7.572798 6.439874 6.532925 6.103678 6.194768 11 12 13 14 15 11 H 0.000000 12 H 1.764522 0.000000 13 H 1.770267 1.771306 0.000000 14 H 3.786504 3.216280 2.599803 0.000000 15 H 4.322196 3.863149 3.789476 1.758770 0.000000 16 H 4.187923 2.935377 3.982792 3.067546 2.559573 17 H 3.910560 2.346426 3.084308 2.483971 3.067546 18 C 6.527667 4.983777 5.805581 4.332534 4.152961 19 H 7.572798 6.051366 6.766545 5.071923 4.837022 20 H 6.439874 4.766582 5.639269 4.555423 4.740702 21 H 6.532925 5.027406 6.102337 4.822112 4.345705 22 H 6.103678 4.985281 5.390253 3.245070 2.492823 23 C 6.194768 4.951253 4.945709 2.882341 3.346643 24 H 6.014002 5.037885 4.687522 2.346426 2.935377 25 H 6.036448 4.687522 4.652942 3.084308 3.982792 26 H 7.285925 6.014002 6.036448 3.910560 4.187923 16 17 18 19 20 16 H 0.000000 17 H 1.758770 0.000000 18 C 2.686869 2.769050 0.000000 19 H 3.699840 3.783556 1.096835 0.000000 20 H 3.055356 2.598605 1.097667 1.770127 0.000000 21 H 2.466099 3.115721 1.097075 1.770234 1.770781 22 H 2.488689 3.050892 2.143912 2.495724 3.069414 23 C 3.492324 2.798161 2.524223 2.767588 2.799727 24 H 3.863149 3.216280 3.492571 3.758556 3.832551 25 H 3.789476 2.599803 2.825884 3.180310 2.657588 26 H 4.322196 3.786504 2.731624 2.519263 3.087889 21 22 23 24 25 21 H 0.000000 22 H 2.498374 0.000000 23 C 3.489798 2.145911 0.000000 24 H 4.352989 2.487175 1.095663 0.000000 25 H 3.835083 3.069263 1.097864 1.771306 0.000000 26 H 3.747139 2.516235 1.096842 1.764522 1.770267 26 26 H 0.000000 Stoichiometry C8H18 Framework group C2[X(C8H18)] Deg. of freedom 37 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092099 1.987027 -0.310474 2 6 0 0.511906 0.574202 -0.184588 3 6 0 -0.511906 -0.574202 -0.184588 4 6 0 0.092099 -1.987027 -0.310474 5 6 0 -1.018308 -3.039092 -0.454128 6 1 0 -0.603021 -4.044558 -0.594210 7 1 0 -1.652641 -3.065102 0.441314 8 1 0 -1.666443 -2.825537 -1.313133 9 1 0 0.693723 -2.010037 -1.232818 10 6 0 1.018308 -2.339205 0.862708 11 1 0 1.403634 -3.361694 0.767304 12 1 0 1.884654 -1.671273 0.924254 13 1 0 0.479797 -2.276459 1.817367 14 1 0 -1.119249 -0.538340 0.730644 15 1 0 -1.208971 -0.419813 -1.021833 16 1 0 1.208971 0.419813 -1.021833 17 1 0 1.119249 0.538340 0.730644 18 6 0 1.018308 3.039092 -0.454128 19 1 0 0.603021 4.044558 -0.594210 20 1 0 1.652641 3.065102 0.441314 21 1 0 1.666443 2.825537 -1.313133 22 1 0 -0.693723 2.010037 -1.232818 23 6 0 -1.018308 2.339205 0.862708 24 1 0 -1.884654 1.671273 0.924254 25 1 0 -0.479797 2.276459 1.817367 26 1 0 -1.403634 3.361694 0.767304 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8549233 0.8160646 0.7683567 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted cartesian basis functions of B symmetry. There are 78 symmetry adapted basis functions of A symmetry. There are 78 symmetry adapted basis functions of B symmetry. 156 basis functions, 296 primitive gaussians, 156 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 398.0059639081 Hartrees. NAtoms= 26 NActive= 26 NUniq= 13 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 156 RedAO= T EigKep= 2.23D-03 NBF= 78 78 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 78 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379070/Gau-677.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000332 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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. Keep R1 ints in memory in symmetry-blocked form, NReq=112607764. 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) = -315.711461351 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000261836 0.000995684 -0.000745420 2 6 0.000812963 0.000039471 0.000728899 3 6 -0.000812321 -0.000022160 -0.000730346 4 6 -0.000183216 0.001122023 0.000568412 5 6 0.000489507 0.000338892 -0.000144478 6 1 -0.000440844 -0.000243687 -0.000109892 7 1 0.000112113 -0.000258995 -0.000030356 8 1 -0.000345492 -0.000223408 -0.000263663 9 1 -0.000149722 0.000017476 -0.000000941 10 6 -0.000839514 -0.000371285 0.000677645 11 1 0.000351552 0.000147020 -0.000119577 12 1 0.000330175 0.000081543 -0.000649051 13 1 0.000164404 -0.000305627 0.000014285 14 1 0.000239888 -0.000241181 -0.000545482 15 1 0.000277640 -0.000120704 0.000017306 16 1 -0.000285875 -0.000101126 0.000001236 17 1 -0.000253634 -0.000129085 0.000576431 18 6 -0.000462325 0.000393266 0.000083281 19 1 0.000422372 -0.000253887 0.000151481 20 1 -0.000130691 -0.000241410 0.000072182 21 1 0.000329720 -0.000201431 0.000299173 22 1 0.000150606 0.000006317 -0.000001048 23 6 0.000805709 -0.000539284 -0.000601536 24 1 -0.000319273 0.000212104 0.000624506 25 1 -0.000186547 -0.000290819 0.000035569 26 1 -0.000339029 0.000190291 0.000091383 ------------------------------------------------------------------- Cartesian Forces: Max 0.001122023 RMS 0.000405624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001285913 RMS 0.000286681 Search for a local minimum. Step number 2 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.36D-03 DEPred=-3.46D-03 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 5.0454D-01 5.4871D-01 Trust test= 9.71D-01 RLast= 1.83D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00247 0.00247 0.00261 Eigenvalues --- 0.00265 0.00266 0.03211 0.03211 0.03362 Eigenvalues --- 0.03430 0.04634 0.04643 0.04695 0.04712 Eigenvalues --- 0.04862 0.04864 0.05293 0.05303 0.05352 Eigenvalues --- 0.05353 0.05417 0.05417 0.05460 0.05463 Eigenvalues --- 0.08683 0.08691 0.12467 0.12469 0.15955 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16036 0.16687 0.16693 0.17077 0.17087 Eigenvalues --- 0.21947 0.22133 0.28282 0.28284 0.28424 Eigenvalues --- 0.28584 0.28630 0.28712 0.28718 0.31744 Eigenvalues --- 0.31744 0.31837 0.32007 0.32025 0.32115 Eigenvalues --- 0.32138 0.32139 0.32140 0.32141 0.32152 Eigenvalues --- 0.32154 0.32171 0.32179 0.32187 0.32222 Eigenvalues --- 0.32244 0.33204 RFO step: Lambda=-1.05460653D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.00874. Iteration 1 RMS(Cart)= 0.01767366 RMS(Int)= 0.00018390 Iteration 2 RMS(Cart)= 0.00021226 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000169 ClnCor: largest displacement from symmetrization is 1.95D-10 for atom 26. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91333 -0.00001 0.00002 -0.00008 -0.00006 2.91327 R2 2.90335 -0.00039 0.00005 -0.00146 -0.00141 2.90194 R3 2.08144 0.00008 0.00028 -0.00037 -0.00010 2.08135 R4 2.90197 0.00028 0.00004 0.00087 0.00090 2.90288 R5 2.90737 -0.00129 -0.00001 -0.00443 -0.00444 2.90293 R6 2.07931 0.00006 0.00025 -0.00040 -0.00014 2.07917 R7 2.07681 0.00042 0.00026 0.00070 0.00096 2.07776 R8 2.91333 -0.00001 0.00002 -0.00008 -0.00006 2.91327 R9 2.07681 0.00042 0.00026 0.00070 0.00096 2.07776 R10 2.07931 0.00006 0.00025 -0.00040 -0.00014 2.07917 R11 2.90335 -0.00039 0.00005 -0.00146 -0.00141 2.90194 R12 2.08144 0.00008 0.00028 -0.00037 -0.00010 2.08135 R13 2.90197 0.00028 0.00004 0.00087 0.00090 2.90288 R14 2.07272 -0.00017 0.00029 -0.00119 -0.00090 2.07182 R15 2.07429 0.00028 0.00027 0.00024 0.00051 2.07480 R16 2.07317 -0.00021 0.00029 -0.00130 -0.00101 2.07216 R17 2.07273 -0.00007 0.00029 -0.00089 -0.00060 2.07213 R18 2.07050 -0.00017 0.00029 -0.00119 -0.00090 2.06960 R19 2.07466 0.00034 0.00027 0.00043 0.00069 2.07536 R20 2.07272 -0.00017 0.00029 -0.00119 -0.00090 2.07182 R21 2.07429 0.00028 0.00027 0.00024 0.00051 2.07480 R22 2.07317 -0.00021 0.00029 -0.00130 -0.00101 2.07216 R23 2.07050 -0.00017 0.00029 -0.00119 -0.00090 2.06960 R24 2.07466 0.00034 0.00027 0.00043 0.00069 2.07536 R25 2.07273 -0.00007 0.00029 -0.00089 -0.00060 2.07213 A1 1.93052 -0.00020 -0.00007 -0.00201 -0.00208 1.92843 A2 1.87708 0.00009 0.00014 0.00003 0.00017 1.87725 A3 1.96501 -0.00019 -0.00004 -0.00250 -0.00253 1.96248 A4 1.87776 0.00009 0.00001 0.00308 0.00309 1.88085 A5 1.92869 0.00025 -0.00011 0.00099 0.00088 1.92957 A6 1.88126 -0.00002 0.00007 0.00073 0.00080 1.88207 A7 2.00792 -0.00100 -0.00017 -0.00384 -0.00401 2.00392 A8 1.89089 0.00020 0.00003 0.00064 0.00068 1.89156 A9 1.89064 0.00061 0.00005 0.00390 0.00395 1.89459 A10 1.89319 0.00046 -0.00002 0.00245 0.00243 1.89562 A11 1.92133 0.00008 -0.00002 -0.00047 -0.00049 1.92084 A12 1.85355 -0.00030 0.00015 -0.00265 -0.00250 1.85104 A13 2.00792 -0.00100 -0.00017 -0.00384 -0.00401 2.00392 A14 1.92133 0.00008 -0.00002 -0.00047 -0.00049 1.92084 A15 1.89319 0.00046 -0.00002 0.00245 0.00243 1.89562 A16 1.89064 0.00061 0.00005 0.00390 0.00395 1.89459 A17 1.89089 0.00020 0.00003 0.00064 0.00068 1.89156 A18 1.85355 -0.00030 0.00015 -0.00265 -0.00250 1.85104 A19 1.93052 -0.00020 -0.00007 -0.00201 -0.00208 1.92843 A20 1.87708 0.00009 0.00014 0.00003 0.00017 1.87725 A21 1.96501 -0.00019 -0.00004 -0.00250 -0.00253 1.96248 A22 1.87776 0.00009 0.00001 0.00308 0.00309 1.88085 A23 1.92869 0.00025 -0.00011 0.00099 0.00088 1.92957 A24 1.88126 -0.00002 0.00007 0.00073 0.00080 1.88207 A25 1.94552 -0.00052 -0.00002 -0.00311 -0.00314 1.94239 A26 1.93651 0.00011 0.00003 0.00032 0.00035 1.93686 A27 1.94647 -0.00041 -0.00002 -0.00228 -0.00230 1.94417 A28 1.87682 0.00017 0.00004 0.00056 0.00060 1.87742 A29 1.87772 0.00056 -0.00006 0.00413 0.00407 1.88179 A30 1.87753 0.00015 0.00004 0.00071 0.00075 1.87828 A31 1.93823 -0.00030 0.00001 -0.00129 -0.00127 1.93696 A32 1.96060 -0.00067 -0.00007 -0.00393 -0.00400 1.95661 A33 1.93410 0.00017 0.00005 0.00025 0.00030 1.93440 A34 1.87067 0.00065 -0.00008 0.00540 0.00532 1.87599 A35 1.87678 0.00006 0.00003 0.00023 0.00027 1.87705 A36 1.87985 0.00015 0.00005 -0.00034 -0.00029 1.87956 A37 1.94552 -0.00052 -0.00002 -0.00311 -0.00314 1.94239 A38 1.93651 0.00011 0.00003 0.00032 0.00035 1.93686 A39 1.94647 -0.00041 -0.00002 -0.00228 -0.00230 1.94417 A40 1.87682 0.00017 0.00004 0.00056 0.00060 1.87742 A41 1.87772 0.00056 -0.00006 0.00413 0.00407 1.88179 A42 1.87753 0.00015 0.00004 0.00071 0.00075 1.87828 A43 1.96060 -0.00067 -0.00007 -0.00393 -0.00400 1.95661 A44 1.93410 0.00017 0.00005 0.00025 0.00030 1.93440 A45 1.93823 -0.00030 0.00001 -0.00129 -0.00127 1.93696 A46 1.87985 0.00015 0.00005 -0.00034 -0.00029 1.87956 A47 1.87067 0.00065 -0.00008 0.00540 0.00532 1.87599 A48 1.87678 0.00006 0.00003 0.00023 0.00027 1.87705 D1 -3.03383 -0.00006 -0.00015 0.00389 0.00374 -3.03009 D2 -0.91227 0.00001 -0.00027 0.00495 0.00468 -0.90759 D3 1.09134 0.00007 -0.00005 0.00418 0.00414 1.09548 D4 -0.98783 -0.00001 -0.00009 0.00650 0.00641 -0.98142 D5 1.13372 0.00006 -0.00021 0.00755 0.00734 1.14107 D6 3.13733 0.00012 0.00001 0.00679 0.00681 -3.13905 D7 1.08201 -0.00009 0.00007 0.00596 0.00602 1.08803 D8 -3.07962 -0.00002 -0.00005 0.00701 0.00696 -3.07266 D9 -1.07601 0.00004 0.00017 0.00625 0.00642 -1.06959 D10 3.09284 0.00012 0.00008 -0.00107 -0.00099 3.09186 D11 -1.09909 0.00006 0.00013 -0.00222 -0.00209 -1.10118 D12 0.99369 0.00005 0.00019 -0.00264 -0.00245 0.99124 D13 1.04726 0.00007 -0.00006 -0.00180 -0.00185 1.04541 D14 3.13851 0.00002 -0.00001 -0.00295 -0.00295 3.13556 D15 -1.05189 0.00000 0.00005 -0.00336 -0.00331 -1.05521 D16 -1.00233 -0.00009 -0.00009 -0.00503 -0.00513 -1.00746 D17 1.08891 -0.00015 -0.00004 -0.00618 -0.00623 1.08269 D18 -3.10149 -0.00016 0.00001 -0.00660 -0.00659 -3.10808 D19 -1.08412 0.00011 -0.00028 0.02825 0.02798 -1.05615 D20 1.01951 -0.00004 -0.00022 0.02531 0.02509 1.04460 D21 3.10429 -0.00005 -0.00013 0.02492 0.02479 3.12908 D22 3.03071 0.00033 -0.00007 0.03197 0.03190 3.06260 D23 -1.14885 0.00018 -0.00002 0.02903 0.02901 -1.11984 D24 0.93593 0.00017 0.00007 0.02864 0.02871 0.96464 D25 0.98327 0.00009 -0.00007 0.02729 0.02721 1.01048 D26 3.08690 -0.00006 -0.00001 0.02434 0.02433 3.11123 D27 -1.11151 -0.00007 0.00007 0.02396 0.02403 -1.08748 D28 2.96109 -0.00010 -0.00002 0.01287 0.01285 2.97394 D29 -1.18042 0.00003 -0.00009 0.01485 0.01476 -1.16566 D30 0.84078 -0.00003 0.00007 0.01280 0.01287 0.85365 D31 0.84078 -0.00003 0.00007 0.01280 0.01287 0.85365 D32 2.98246 0.00011 0.00000 0.01478 0.01478 2.99724 D33 -1.27952 0.00005 0.00016 0.01273 0.01289 -1.26663 D34 -1.18042 0.00003 -0.00009 0.01485 0.01476 -1.16566 D35 0.96125 0.00017 -0.00015 0.01682 0.01667 0.97792 D36 2.98246 0.00011 0.00000 0.01478 0.01478 2.99724 D37 -3.03383 -0.00006 -0.00015 0.00389 0.00374 -3.03009 D38 -0.98783 -0.00001 -0.00009 0.00650 0.00641 -0.98142 D39 1.08201 -0.00009 0.00007 0.00596 0.00602 1.08803 D40 1.09134 0.00007 -0.00005 0.00418 0.00414 1.09548 D41 3.13733 0.00012 0.00001 0.00679 0.00681 -3.13905 D42 -1.07601 0.00004 0.00017 0.00625 0.00642 -1.06959 D43 -0.91227 0.00001 -0.00027 0.00495 0.00468 -0.90759 D44 1.13372 0.00006 -0.00021 0.00755 0.00734 1.14107 D45 -3.07962 -0.00002 -0.00005 0.00701 0.00696 -3.07266 D46 3.09284 0.00012 0.00008 -0.00107 -0.00099 3.09186 D47 -1.09909 0.00006 0.00013 -0.00222 -0.00209 -1.10118 D48 0.99369 0.00005 0.00019 -0.00264 -0.00245 0.99124 D49 1.04726 0.00007 -0.00006 -0.00180 -0.00185 1.04541 D50 3.13851 0.00002 -0.00001 -0.00295 -0.00295 3.13556 D51 -1.05189 0.00000 0.00005 -0.00336 -0.00331 -1.05521 D52 -1.00233 -0.00009 -0.00009 -0.00503 -0.00513 -1.00746 D53 1.08891 -0.00015 -0.00004 -0.00618 -0.00623 1.08269 D54 -3.10149 -0.00016 0.00001 -0.00660 -0.00659 -3.10808 D55 3.10429 -0.00005 -0.00013 0.02492 0.02479 3.12908 D56 -1.08412 0.00011 -0.00028 0.02825 0.02798 -1.05615 D57 1.01951 -0.00004 -0.00022 0.02531 0.02509 1.04460 D58 0.93593 0.00017 0.00007 0.02864 0.02871 0.96464 D59 3.03071 0.00033 -0.00007 0.03197 0.03190 3.06260 D60 -1.14885 0.00018 -0.00002 0.02903 0.02901 -1.11984 D61 -1.11151 -0.00007 0.00007 0.02396 0.02403 -1.08748 D62 0.98327 0.00009 -0.00007 0.02729 0.02721 1.01048 D63 3.08690 -0.00006 -0.00001 0.02434 0.02433 3.11123 Item Value Threshold Converged? Maximum Force 0.001286 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.078820 0.001800 NO RMS Displacement 0.017675 0.001200 NO Predicted change in Energy=-5.350638D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005443 -0.010555 -0.004960 2 6 0 0.003834 0.000301 1.536611 3 6 0 1.402001 0.001583 2.172954 4 6 0 1.419941 0.245788 3.695022 5 6 0 2.863419 0.385166 4.200125 6 1 0 2.889856 0.609334 5.272996 7 1 0 3.426645 -0.543893 4.041711 8 1 0 3.394650 1.188746 3.676241 9 1 0 0.903973 1.200228 3.884516 10 6 0 0.679605 -0.851971 4.473829 11 1 0 0.717964 -0.661580 5.553017 12 1 0 -0.375712 -0.919159 4.188829 13 1 0 1.136929 -1.834207 4.294441 14 1 0 1.911638 -0.950300 1.965344 15 1 0 2.007271 0.782680 1.689134 16 1 0 -0.539288 0.893218 1.880510 17 1 0 -0.573223 -0.863845 1.896013 18 6 0 -1.437821 0.149062 -0.535055 19 1 0 -1.454283 0.193595 -1.630385 20 1 0 -2.066943 -0.696848 -0.228281 21 1 0 -1.905205 1.065278 -0.154919 22 1 0 0.578227 0.858642 -0.346882 23 6 0 0.647243 -1.273729 -0.586430 24 1 0 1.696482 -1.370262 -0.287746 25 1 0 0.119947 -2.176255 -0.249505 26 1 0 0.616365 -1.262582 -1.682463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541638 0.000000 3 C 2.593137 1.536165 0.000000 4 C 3.973323 2.593137 1.541638 0.000000 5 C 5.105850 3.926786 2.528300 1.535638 0.000000 6 H 6.051763 4.760316 3.491895 2.186966 1.096359 7 H 5.332844 4.276366 2.808733 2.184182 1.097938 8 H 5.152689 4.181872 2.764033 2.188378 1.096541 9 H 4.173854 2.786168 2.148075 1.101402 2.145545 10 C 4.608343 3.132137 2.558209 1.536136 2.524771 11 H 5.642540 4.132745 3.511768 2.183628 2.743897 12 H 4.307032 2.832617 2.841087 2.196660 3.491899 13 H 4.807866 3.500707 2.817995 2.183067 2.813411 14 H 2.905240 2.174206 1.099506 2.159671 2.771931 15 H 2.747762 2.156186 1.100249 2.157960 2.682551 16 H 2.157960 1.100249 2.156186 2.747762 4.149355 17 H 2.159671 1.099506 2.174206 2.905240 4.321975 18 C 1.535638 2.528300 3.926786 5.105850 6.401432 19 H 2.186966 3.491895 4.760316 6.051763 7.257692 20 H 2.184182 2.808733 4.276366 5.332844 6.714909 21 H 2.188378 2.764033 4.181872 5.152689 6.493746 22 H 1.101402 2.148075 2.786168 4.173854 5.110925 23 C 1.536136 2.558209 3.132137 4.608343 5.529419 24 H 2.196660 2.841087 2.832617 4.307032 4.958250 25 H 2.183067 2.817995 3.500707 4.807866 5.821231 26 H 2.183628 3.511768 4.132745 5.642540 6.509160 6 7 8 9 10 6 H 0.000000 7 H 1.770349 0.000000 8 H 1.772050 1.771053 0.000000 9 H 2.494146 3.070918 2.499396 0.000000 10 C 2.767543 2.797833 3.488860 2.146894 0.000000 11 H 2.531945 3.104005 3.756413 2.506955 1.096525 12 H 3.765056 3.823662 4.349902 2.494394 1.095186 13 H 3.162470 2.640376 3.823314 3.070848 1.098232 14 H 3.785489 2.602252 3.114806 3.053421 2.796438 15 H 3.695006 3.051071 2.457296 2.492250 3.491319 16 H 4.832037 4.739695 4.334496 2.488634 3.355099 17 H 5.056400 4.550312 4.808987 3.224383 2.866156 18 C 7.257692 6.714909 6.493746 5.110925 5.529419 19 H 8.167071 7.519310 7.256911 6.081843 6.550428 20 H 7.519310 6.959579 6.973504 5.416672 5.447700 21 H 7.256911 6.973504 6.540757 4.922065 5.637588 22 H 6.081843 5.416672 4.922065 4.257643 5.116222 23 C 6.550428 5.447700 5.637588 5.116222 5.077908 24 H 6.022025 4.735034 5.014528 4.964197 4.896453 25 H 6.777162 5.658039 6.120327 5.394948 4.937290 26 H 7.553227 6.417193 6.514874 6.094211 6.170295 11 12 13 14 15 11 H 0.000000 12 H 1.767338 0.000000 13 H 1.770480 1.771031 0.000000 14 H 3.792045 3.190113 2.608861 0.000000 15 H 4.321780 3.850109 3.793840 1.757458 0.000000 16 H 4.181553 2.939354 4.009441 3.068027 2.556131 17 H 3.883523 2.301972 3.101400 2.487331 3.068027 18 C 6.509160 4.958250 5.821231 4.321975 4.149355 19 H 7.553227 6.022025 6.777162 5.056400 4.832037 20 H 6.417193 4.735034 5.658039 4.550312 4.739695 21 H 6.514874 5.014528 6.120327 4.808987 4.334496 22 H 6.094211 4.964197 5.394948 3.224383 2.488634 23 C 6.170295 4.896453 4.937290 2.866156 3.355099 24 H 5.964414 4.953504 4.639481 2.301972 2.939354 25 H 6.026701 4.639481 4.668908 3.101400 4.009441 26 H 7.261109 5.964414 6.026701 3.883523 4.181553 16 17 18 19 20 16 H 0.000000 17 H 1.757458 0.000000 18 C 2.682551 2.771931 0.000000 19 H 3.695006 3.785489 1.096359 0.000000 20 H 3.051071 2.602252 1.097938 1.770349 0.000000 21 H 2.457296 3.114806 1.096541 1.772050 1.771053 22 H 2.492250 3.053421 2.145545 2.494146 3.070918 23 C 3.491319 2.796438 2.524771 2.767543 2.797833 24 H 3.850109 3.190113 3.491899 3.765056 3.823662 25 H 3.793840 2.608861 2.813411 3.162470 2.640376 26 H 4.321780 3.792045 2.743897 2.531945 3.104005 21 22 23 24 25 21 H 0.000000 22 H 2.499396 0.000000 23 C 3.488860 2.146894 0.000000 24 H 4.349902 2.494394 1.095186 0.000000 25 H 3.823314 3.070848 1.098232 1.771031 0.000000 26 H 3.756413 2.506955 1.096525 1.767338 1.770480 26 26 H 0.000000 Stoichiometry C8H18 Framework group C2[X(C8H18)] Deg. of freedom 37 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096941 1.984295 -0.310016 2 6 0 0.511752 0.572766 -0.192855 3 6 0 -0.511752 -0.572766 -0.192855 4 6 0 0.096941 -1.984295 -0.310016 5 6 0 -1.011159 -3.036798 -0.460138 6 1 0 -0.591207 -4.040512 -0.595049 7 1 0 -1.651925 -3.062692 0.431050 8 1 0 -1.652113 -2.822392 -1.323625 9 1 0 0.708647 -2.007411 -1.225640 10 6 0 1.011159 -2.328915 0.875377 11 1 0 1.420463 -3.341139 0.774187 12 1 0 1.857322 -1.638492 0.957579 13 1 0 0.455228 -2.289638 1.821692 14 1 0 -1.124742 -0.530715 0.718949 15 1 0 -1.205878 -0.423450 -1.033355 16 1 0 1.205878 0.423450 -1.033355 17 1 0 1.124742 0.530715 0.718949 18 6 0 1.011159 3.036798 -0.460138 19 1 0 0.591207 4.040512 -0.595049 20 1 0 1.651925 3.062692 0.431050 21 1 0 1.652113 2.822392 -1.323625 22 1 0 -0.708647 2.007411 -1.225640 23 6 0 -1.011159 2.328915 0.875377 24 1 0 -1.857322 1.638492 0.957579 25 1 0 -0.455228 2.289638 1.821692 26 1 0 -1.420463 3.341139 0.774187 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8540940 0.8179332 0.7721573 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted cartesian basis functions of B symmetry. There are 78 symmetry adapted basis functions of A symmetry. There are 78 symmetry adapted basis functions of B symmetry. 156 basis functions, 296 primitive gaussians, 156 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 398.3471953832 Hartrees. NAtoms= 26 NActive= 26 NUniq= 13 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 156 RedAO= T EigKep= 2.22D-03 NBF= 78 78 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 78 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379070/Gau-677.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000696 Ang= -0.08 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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. Keep R1 ints in memory in symmetry-blocked form, NReq=112607764. 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) = -315.711502221 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000258508 -0.000071402 0.000100599 2 6 0.000466686 -0.000043988 0.000051676 3 6 -0.000468968 -0.000017461 -0.000046540 4 6 0.000251924 -0.000105930 -0.000085777 5 6 0.000048762 0.000137322 0.000166413 6 1 0.000045393 -0.000017976 0.000169190 7 1 -0.000039210 -0.000078497 -0.000043532 8 1 0.000001090 0.000077488 -0.000058792 9 1 -0.000024505 0.000010915 0.000030327 10 6 -0.000191614 -0.000053052 0.000262903 11 1 0.000071091 0.000033729 0.000076042 12 1 -0.000019103 0.000025510 0.000039982 13 1 0.000094504 -0.000036481 -0.000054123 14 1 0.000069744 -0.000005134 0.000086983 15 1 0.000110710 0.000072274 -0.000054416 16 1 -0.000104750 0.000088248 0.000040999 17 1 -0.000070467 -0.000014334 -0.000085355 18 6 -0.000039542 0.000111046 -0.000187172 19 1 -0.000047634 -0.000042383 -0.000164145 20 1 0.000033591 -0.000072865 0.000056184 21 1 0.000004981 0.000086029 0.000045124 22 1 0.000025055 0.000003902 -0.000031566 23 6 0.000185565 -0.000109866 -0.000249286 24 1 0.000020683 0.000017052 -0.000043540 25 1 -0.000096599 -0.000019945 0.000058839 26 1 -0.000068881 0.000025798 -0.000081018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000468968 RMS 0.000121360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000507701 RMS 0.000126766 Search for a local minimum. Step number 3 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.09D-05 DEPred=-5.35D-05 R= 7.64D-01 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 8.4853D-01 3.8306D-01 Trust test= 7.64D-01 RLast= 1.28D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00206 0.00230 0.00246 0.00247 0.00260 Eigenvalues --- 0.00266 0.00318 0.03216 0.03225 0.03385 Eigenvalues --- 0.03528 0.04613 0.04649 0.04695 0.04737 Eigenvalues --- 0.04846 0.04884 0.05266 0.05329 0.05375 Eigenvalues --- 0.05375 0.05430 0.05431 0.05469 0.05478 Eigenvalues --- 0.08651 0.08699 0.12445 0.12480 0.15026 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16120 0.16668 0.16869 0.17041 0.17410 Eigenvalues --- 0.21937 0.24195 0.27723 0.28284 0.28584 Eigenvalues --- 0.28596 0.28650 0.28712 0.30262 0.31741 Eigenvalues --- 0.31744 0.31970 0.32007 0.32067 0.32115 Eigenvalues --- 0.32138 0.32140 0.32140 0.32150 0.32154 Eigenvalues --- 0.32169 0.32171 0.32187 0.32189 0.32244 Eigenvalues --- 0.32469 0.33103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.91430974D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81868 0.18132 Iteration 1 RMS(Cart)= 0.01448358 RMS(Int)= 0.00005203 Iteration 2 RMS(Cart)= 0.00009474 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 ClnCor: largest displacement from symmetrization is 3.85D-11 for atom 21. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91327 0.00050 0.00001 0.00143 0.00144 2.91472 R2 2.90194 0.00014 0.00026 -0.00005 0.00020 2.90214 R3 2.08135 0.00003 0.00002 0.00007 0.00009 2.08144 R4 2.90288 0.00021 -0.00016 0.00089 0.00073 2.90360 R5 2.90293 0.00015 0.00080 -0.00099 -0.00019 2.90275 R6 2.07917 0.00014 0.00003 0.00033 0.00036 2.07953 R7 2.07776 0.00002 -0.00017 0.00039 0.00022 2.07798 R8 2.91327 0.00050 0.00001 0.00143 0.00144 2.91472 R9 2.07776 0.00002 -0.00017 0.00039 0.00022 2.07798 R10 2.07917 0.00014 0.00003 0.00033 0.00036 2.07953 R11 2.90194 0.00014 0.00026 -0.00005 0.00020 2.90214 R12 2.08135 0.00003 0.00002 0.00007 0.00009 2.08144 R13 2.90288 0.00021 -0.00016 0.00089 0.00073 2.90360 R14 2.07182 0.00016 0.00016 0.00017 0.00033 2.07215 R15 2.07480 0.00005 -0.00009 0.00033 0.00024 2.07504 R16 2.07216 0.00008 0.00018 -0.00007 0.00011 2.07227 R17 2.07213 0.00008 0.00011 0.00006 0.00016 2.07230 R18 2.06960 0.00001 0.00016 -0.00023 -0.00007 2.06953 R19 2.07536 0.00008 -0.00013 0.00046 0.00033 2.07569 R20 2.07182 0.00016 0.00016 0.00017 0.00033 2.07215 R21 2.07480 0.00005 -0.00009 0.00033 0.00024 2.07504 R22 2.07216 0.00008 0.00018 -0.00007 0.00011 2.07227 R23 2.06960 0.00001 0.00016 -0.00023 -0.00007 2.06953 R24 2.07536 0.00008 -0.00013 0.00046 0.00033 2.07569 R25 2.07213 0.00008 0.00011 0.00006 0.00016 2.07230 A1 1.92843 0.00002 0.00038 -0.00020 0.00018 1.92861 A2 1.87725 -0.00007 -0.00003 -0.00004 -0.00007 1.87718 A3 1.96248 0.00026 0.00046 0.00103 0.00149 1.96397 A4 1.88085 0.00003 -0.00056 0.00005 -0.00051 1.88034 A5 1.92957 -0.00021 -0.00016 -0.00054 -0.00070 1.92887 A6 1.88207 -0.00003 -0.00015 -0.00032 -0.00047 1.88160 A7 2.00392 0.00051 0.00073 0.00082 0.00154 2.00546 A8 1.89156 -0.00017 -0.00012 -0.00098 -0.00111 1.89046 A9 1.89459 -0.00022 -0.00072 0.00081 0.00009 1.89468 A10 1.89562 -0.00017 -0.00044 -0.00023 -0.00067 1.89495 A11 1.92084 -0.00004 0.00009 0.00072 0.00080 1.92164 A12 1.85104 0.00006 0.00045 -0.00135 -0.00089 1.85015 A13 2.00392 0.00051 0.00073 0.00082 0.00154 2.00546 A14 1.92084 -0.00004 0.00009 0.00072 0.00080 1.92164 A15 1.89562 -0.00017 -0.00044 -0.00023 -0.00067 1.89495 A16 1.89459 -0.00022 -0.00072 0.00081 0.00009 1.89468 A17 1.89156 -0.00017 -0.00012 -0.00098 -0.00111 1.89046 A18 1.85104 0.00006 0.00045 -0.00135 -0.00089 1.85015 A19 1.92843 0.00002 0.00038 -0.00020 0.00018 1.92861 A20 1.87725 -0.00007 -0.00003 -0.00004 -0.00007 1.87718 A21 1.96248 0.00026 0.00046 0.00103 0.00149 1.96397 A22 1.88085 0.00003 -0.00056 0.00005 -0.00051 1.88034 A23 1.92957 -0.00021 -0.00016 -0.00054 -0.00070 1.92887 A24 1.88207 -0.00003 -0.00015 -0.00032 -0.00047 1.88160 A25 1.94239 0.00009 0.00057 -0.00045 0.00012 1.94250 A26 1.93686 -0.00013 -0.00006 -0.00068 -0.00075 1.93611 A27 1.94417 -0.00005 0.00042 -0.00094 -0.00052 1.94364 A28 1.87742 0.00001 -0.00011 0.00014 0.00003 1.87745 A29 1.88179 0.00001 -0.00074 0.00161 0.00087 1.88266 A30 1.87828 0.00007 -0.00014 0.00045 0.00031 1.87859 A31 1.93696 -0.00007 0.00023 -0.00086 -0.00063 1.93633 A32 1.95661 0.00006 0.00073 -0.00084 -0.00012 1.95649 A33 1.93440 -0.00011 -0.00005 -0.00050 -0.00056 1.93384 A34 1.87599 0.00002 -0.00096 0.00188 0.00092 1.87690 A35 1.87705 0.00006 -0.00005 0.00008 0.00004 1.87708 A36 1.87956 0.00005 0.00005 0.00037 0.00042 1.87998 A37 1.94239 0.00009 0.00057 -0.00045 0.00012 1.94250 A38 1.93686 -0.00013 -0.00006 -0.00068 -0.00075 1.93611 A39 1.94417 -0.00005 0.00042 -0.00094 -0.00052 1.94364 A40 1.87742 0.00001 -0.00011 0.00014 0.00003 1.87745 A41 1.88179 0.00001 -0.00074 0.00161 0.00087 1.88266 A42 1.87828 0.00007 -0.00014 0.00045 0.00031 1.87859 A43 1.95661 0.00006 0.00073 -0.00084 -0.00012 1.95649 A44 1.93440 -0.00011 -0.00005 -0.00050 -0.00056 1.93384 A45 1.93696 -0.00007 0.00023 -0.00086 -0.00063 1.93633 A46 1.87956 0.00005 0.00005 0.00037 0.00042 1.87998 A47 1.87599 0.00002 -0.00096 0.00188 0.00092 1.87690 A48 1.87705 0.00006 -0.00005 0.00008 0.00004 1.87708 D1 -3.03009 0.00006 -0.00068 0.01396 0.01328 -3.01681 D2 -0.90759 0.00005 -0.00085 0.01348 0.01263 -0.89496 D3 1.09548 -0.00008 -0.00075 0.01181 0.01106 1.10653 D4 -0.98142 0.00006 -0.00116 0.01389 0.01272 -0.96870 D5 1.14107 0.00005 -0.00133 0.01341 0.01208 1.15315 D6 -3.13905 -0.00008 -0.00123 0.01173 0.01050 -3.12855 D7 1.08803 0.00013 -0.00109 0.01406 0.01297 1.10100 D8 -3.07266 0.00012 -0.00126 0.01359 0.01233 -3.06034 D9 -1.06959 -0.00001 -0.00116 0.01191 0.01075 -1.05885 D10 3.09186 -0.00005 0.00018 0.00375 0.00393 3.09578 D11 -1.10118 -0.00007 0.00038 0.00317 0.00355 -1.09763 D12 0.99124 -0.00009 0.00044 0.00265 0.00309 0.99433 D13 1.04541 0.00001 0.00034 0.00388 0.00421 1.04962 D14 3.13556 -0.00001 0.00054 0.00330 0.00383 3.13939 D15 -1.05521 -0.00004 0.00060 0.00278 0.00338 -1.05183 D16 -1.00746 0.00014 0.00093 0.00454 0.00547 -1.00199 D17 1.08269 0.00013 0.00113 0.00396 0.00509 1.08778 D18 -3.10808 0.00010 0.00119 0.00344 0.00463 -3.10345 D19 -1.05615 -0.00002 -0.00507 0.00361 -0.00146 -1.05761 D20 1.04460 0.00001 -0.00455 0.00316 -0.00139 1.04321 D21 3.12908 -0.00004 -0.00449 0.00238 -0.00212 3.12696 D22 3.06260 -0.00008 -0.00578 0.00352 -0.00226 3.06034 D23 -1.11984 -0.00004 -0.00526 0.00307 -0.00219 -1.12202 D24 0.96464 -0.00009 -0.00521 0.00229 -0.00291 0.96173 D25 1.01048 0.00003 -0.00493 0.00396 -0.00098 1.00950 D26 3.11123 0.00006 -0.00441 0.00351 -0.00090 3.11032 D27 -1.08748 0.00001 -0.00436 0.00272 -0.00163 -1.08911 D28 2.97394 -0.00007 -0.00233 -0.00570 -0.00803 2.96591 D29 -1.16566 -0.00002 -0.00268 -0.00346 -0.00614 -1.17180 D30 0.85365 -0.00006 -0.00233 -0.00481 -0.00714 0.84651 D31 0.85365 -0.00006 -0.00233 -0.00481 -0.00714 0.84651 D32 2.99724 0.00000 -0.00268 -0.00258 -0.00526 2.99198 D33 -1.26663 -0.00005 -0.00234 -0.00392 -0.00626 -1.27289 D34 -1.16566 -0.00002 -0.00268 -0.00346 -0.00614 -1.17180 D35 0.97792 0.00004 -0.00302 -0.00123 -0.00425 0.97367 D36 2.99724 0.00000 -0.00268 -0.00258 -0.00526 2.99198 D37 -3.03009 0.00006 -0.00068 0.01396 0.01328 -3.01681 D38 -0.98142 0.00006 -0.00116 0.01389 0.01272 -0.96870 D39 1.08803 0.00013 -0.00109 0.01406 0.01297 1.10100 D40 1.09548 -0.00008 -0.00075 0.01181 0.01106 1.10653 D41 -3.13905 -0.00008 -0.00123 0.01173 0.01050 -3.12855 D42 -1.06959 -0.00001 -0.00116 0.01191 0.01075 -1.05885 D43 -0.90759 0.00005 -0.00085 0.01348 0.01263 -0.89496 D44 1.14107 0.00005 -0.00133 0.01341 0.01208 1.15315 D45 -3.07266 0.00012 -0.00126 0.01359 0.01233 -3.06034 D46 3.09186 -0.00005 0.00018 0.00375 0.00393 3.09578 D47 -1.10118 -0.00007 0.00038 0.00317 0.00355 -1.09763 D48 0.99124 -0.00009 0.00044 0.00265 0.00309 0.99433 D49 1.04541 0.00001 0.00034 0.00388 0.00421 1.04962 D50 3.13556 -0.00001 0.00054 0.00330 0.00383 3.13939 D51 -1.05521 -0.00004 0.00060 0.00278 0.00338 -1.05183 D52 -1.00746 0.00014 0.00093 0.00454 0.00547 -1.00199 D53 1.08269 0.00013 0.00113 0.00396 0.00509 1.08778 D54 -3.10808 0.00010 0.00119 0.00344 0.00463 -3.10345 D55 3.12908 -0.00004 -0.00449 0.00238 -0.00212 3.12696 D56 -1.05615 -0.00002 -0.00507 0.00361 -0.00146 -1.05761 D57 1.04460 0.00001 -0.00455 0.00316 -0.00139 1.04321 D58 0.96464 -0.00009 -0.00521 0.00229 -0.00291 0.96173 D59 3.06260 -0.00008 -0.00578 0.00352 -0.00226 3.06034 D60 -1.11984 -0.00004 -0.00526 0.00307 -0.00219 -1.12202 D61 -1.08748 0.00001 -0.00436 0.00272 -0.00163 -1.08911 D62 1.01048 0.00003 -0.00493 0.00396 -0.00098 1.00950 D63 3.11123 0.00006 -0.00441 0.00351 -0.00090 3.11032 Item Value Threshold Converged? Maximum Force 0.000508 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.042075 0.001800 NO RMS Displacement 0.014477 0.001200 NO Predicted change in Energy=-9.311262D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002204 -0.014025 -0.007231 2 6 0 0.004567 -0.008599 1.535146 3 6 0 1.400623 -0.006873 2.175870 4 6 0 1.416469 0.242991 3.697816 5 6 0 2.858495 0.400717 4.202000 6 1 0 2.882930 0.625049 5.275063 7 1 0 3.432733 -0.521627 4.043026 8 1 0 3.378882 1.210707 3.676980 9 1 0 0.890155 1.192456 3.884098 10 6 0 0.689031 -0.859408 4.482956 11 1 0 0.728757 -0.663974 5.561281 12 1 0 -0.366119 -0.938523 4.200548 13 1 0 1.156578 -1.837495 4.306191 14 1 0 1.911081 -0.959311 1.972258 15 1 0 2.007774 0.772469 1.691145 16 1 0 -0.540554 0.882880 1.880217 17 1 0 -0.573374 -0.873893 1.890693 18 6 0 -1.431776 0.163682 -0.539452 19 1 0 -1.446231 0.208196 -1.634986 20 1 0 -2.071383 -0.674721 -0.233306 21 1 0 -1.887866 1.085591 -0.159192 22 1 0 0.591438 0.850051 -0.345096 23 6 0 0.637239 -1.281862 -0.594256 24 1 0 1.685417 -1.390541 -0.296151 25 1 0 0.100037 -2.179990 -0.260669 26 1 0 0.605375 -1.265512 -1.690283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542402 0.000000 3 C 2.594977 1.536067 0.000000 4 C 3.975685 2.594977 1.542402 0.000000 5 C 5.106196 3.927410 2.529174 1.535746 0.000000 6 H 6.052689 4.761665 3.493072 2.187277 1.096533 7 H 5.334889 4.278432 2.807261 2.183835 1.098063 8 H 5.148313 4.178535 2.765744 2.188143 1.096600 9 H 4.170653 2.782871 2.148722 1.101449 2.145291 10 C 4.621067 3.143557 2.560435 1.536521 2.524565 11 H 5.653766 4.142914 3.513431 2.183583 2.741714 12 H 4.323487 2.847197 2.844058 2.196892 3.491661 13 H 4.824255 3.514353 2.819398 2.183137 2.813711 14 H 2.910773 2.174790 1.099620 2.160492 2.778313 15 H 2.746464 2.155745 1.100439 2.157944 2.676999 16 H 2.157944 1.100439 2.155745 2.746464 4.144477 17 H 2.160492 1.099620 2.174790 2.910773 4.329491 18 C 1.535746 2.529174 3.927410 5.106196 6.398749 19 H 2.187277 3.493072 4.761665 6.052689 7.255214 20 H 2.183835 2.807261 4.278432 5.334889 6.718051 21 H 2.188143 2.765744 4.178535 5.148313 6.482052 22 H 1.101449 2.148722 2.782871 4.170653 5.100739 23 C 1.536521 2.560435 3.143557 4.621067 5.546992 24 H 2.196892 2.844058 2.847197 4.323487 4.981775 25 H 2.183137 2.819398 3.514353 4.824255 5.846755 26 H 2.183583 3.513431 4.142914 5.653766 6.524712 6 7 8 9 10 6 H 0.000000 7 H 1.770611 0.000000 8 H 1.772803 1.771404 0.000000 9 H 2.495573 3.070512 2.497396 0.000000 10 C 2.764822 2.799203 3.488592 2.146912 0.000000 11 H 2.526650 3.104328 3.753422 2.507056 1.096612 12 H 3.762400 3.824904 4.349522 2.493880 1.095150 13 H 3.159609 2.642281 3.824405 3.070790 1.098408 14 H 3.789882 2.606736 3.125619 3.054099 2.794100 15 H 3.692167 3.039168 2.452658 2.496899 3.492323 16 H 4.828219 4.736813 4.324096 2.481593 3.364773 17 H 5.064269 4.561307 4.812141 3.222636 2.883350 18 C 7.255214 6.718051 6.482052 5.100739 5.546992 19 H 8.164813 7.521752 7.245945 6.073529 6.567217 20 H 7.521752 6.971783 6.967824 5.404635 5.467827 21 H 7.245945 6.967824 6.516940 4.906834 5.654464 22 H 6.073529 5.404635 4.906834 4.253534 5.122682 23 C 6.567217 5.467827 5.654464 5.122682 5.095020 24 H 6.044424 4.757792 5.041834 4.977830 4.910677 25 H 6.801254 5.690238 6.144324 5.401552 4.959115 26 H 7.568191 6.435694 6.529282 6.098887 6.187148 11 12 13 14 15 11 H 0.000000 12 H 1.767972 0.000000 13 H 1.770715 1.771417 0.000000 14 H 3.790277 3.186118 2.605327 0.000000 15 H 4.321714 3.854862 3.791427 1.757110 0.000000 16 H 4.189766 2.954974 4.020702 3.068004 2.557716 17 H 3.900363 2.320035 3.123443 2.487260 3.068004 18 C 6.524712 4.981775 5.846755 4.329491 4.144477 19 H 7.568191 6.044424 6.801254 5.064269 4.828219 20 H 6.435694 4.757792 5.690238 4.561307 4.736813 21 H 6.529282 5.041834 6.144324 4.812141 4.324096 22 H 6.098887 4.977830 5.401552 3.222636 2.481593 23 C 6.187148 4.910677 4.959115 2.883350 3.364773 24 H 5.979349 4.963207 4.654137 2.320035 2.954974 25 H 6.048859 4.654137 4.699977 3.123443 4.020702 26 H 7.277517 5.979349 6.048859 3.900363 4.189766 16 17 18 19 20 16 H 0.000000 17 H 1.757110 0.000000 18 C 2.676999 2.778313 0.000000 19 H 3.692167 3.789882 1.096533 0.000000 20 H 3.039168 2.606736 1.098063 1.770611 0.000000 21 H 2.452658 3.125619 1.096600 1.772803 1.771404 22 H 2.496899 3.054099 2.145291 2.495573 3.070512 23 C 3.492323 2.794100 2.524565 2.764822 2.799203 24 H 3.854862 3.186118 3.491661 3.762400 3.824904 25 H 3.791427 2.605327 2.813711 3.159609 2.642281 26 H 4.321714 3.790277 2.741714 2.526650 3.104328 21 22 23 24 25 21 H 0.000000 22 H 2.497396 0.000000 23 C 3.488592 2.146912 0.000000 24 H 4.349522 2.493880 1.095150 0.000000 25 H 3.824405 3.070790 1.098408 1.771417 0.000000 26 H 3.753422 2.507056 1.096612 1.767972 1.770715 26 26 H 0.000000 Stoichiometry C8H18 Framework group C2[X(C8H18)] Deg. of freedom 37 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100737 1.985288 -0.307556 2 6 0 0.509985 0.574274 -0.184827 3 6 0 -0.509985 -0.574274 -0.184827 4 6 0 0.100737 -1.985288 -0.307556 5 6 0 -1.005330 -3.037319 -0.475973 6 1 0 -0.583615 -4.040475 -0.610956 7 1 0 -1.655939 -3.067459 0.408076 8 1 0 -1.636360 -2.817792 -1.345536 9 1 0 0.720277 -2.001084 -1.218111 10 6 0 1.005330 -2.340752 0.882508 11 1 0 1.413223 -3.353113 0.776174 12 1 0 1.851679 -1.652162 0.976797 13 1 0 0.441387 -2.308165 1.824531 14 1 0 -1.122159 -0.536074 0.727833 15 1 0 -1.206287 -0.424676 -1.023724 16 1 0 1.206287 0.424676 -1.023724 17 1 0 1.122159 0.536074 0.727833 18 6 0 1.005330 3.037319 -0.475973 19 1 0 0.583615 4.040475 -0.610956 20 1 0 1.655939 3.067459 0.408076 21 1 0 1.636360 2.817792 -1.345536 22 1 0 -0.720277 2.001084 -1.218111 23 6 0 -1.005330 2.340752 0.882508 24 1 0 -1.851679 1.652162 0.976797 25 1 0 -0.441387 2.308165 1.824531 26 1 0 -1.413223 3.353113 0.776174 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8533824 0.8145455 0.7707897 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted cartesian basis functions of B symmetry. There are 78 symmetry adapted basis functions of A symmetry. There are 78 symmetry adapted basis functions of B symmetry. 156 basis functions, 296 primitive gaussians, 156 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 398.0853905200 Hartrees. NAtoms= 26 NActive= 26 NUniq= 13 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 156 RedAO= T EigKep= 2.23D-03 NBF= 78 78 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 78 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379070/Gau-677.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000012 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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. Keep R1 ints in memory in symmetry-blocked form, NReq=112607764. 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) = -315.711507998 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074041 -0.000100678 0.000094596 2 6 0.000053086 0.000031702 0.000020827 3 6 -0.000050734 0.000031633 -0.000026121 4 6 0.000065843 -0.000120142 -0.000076138 5 6 0.000058028 -0.000028179 0.000033566 6 1 0.000045457 0.000011169 0.000023257 7 1 -0.000018738 0.000011779 -0.000011367 8 1 0.000041630 0.000034426 0.000028373 9 1 -0.000018544 0.000005656 -0.000031286 10 6 0.000014757 -0.000049841 -0.000039525 11 1 -0.000027206 0.000012371 0.000000980 12 1 -0.000071256 0.000002194 -0.000009625 13 1 0.000007156 0.000051308 -0.000011839 14 1 0.000028612 -0.000010906 0.000049732 15 1 -0.000000821 0.000039330 -0.000007154 16 1 0.000003759 0.000039803 0.000000540 17 1 -0.000029643 -0.000016863 -0.000047411 18 6 -0.000060150 -0.000029003 -0.000028786 19 1 -0.000044654 0.000010475 -0.000025066 20 1 0.000019624 0.000012088 0.000009372 21 1 -0.000039156 0.000032217 -0.000033944 22 1 0.000019103 0.000009384 0.000030028 23 6 -0.000018143 -0.000041375 0.000047149 24 1 0.000071282 -0.000001494 0.000009567 25 1 -0.000003285 0.000052947 0.000003125 26 1 0.000028036 0.000010000 -0.000002850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120142 RMS 0.000039454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142770 RMS 0.000041690 Search for a local minimum. Step number 4 out of a maximum of 146 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= -5.78D-06 DEPred=-9.31D-06 R= 6.20D-01 TightC=F SS= 1.41D+00 RLast= 5.82D-02 DXNew= 8.4853D-01 1.7464D-01 Trust test= 6.20D-01 RLast= 5.82D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00210 0.00230 0.00247 0.00254 0.00266 Eigenvalues --- 0.00275 0.00383 0.03215 0.03379 0.03383 Eigenvalues --- 0.03497 0.04514 0.04645 0.04693 0.04847 Eigenvalues --- 0.04853 0.04976 0.05245 0.05331 0.05369 Eigenvalues --- 0.05376 0.05437 0.05437 0.05476 0.05497 Eigenvalues --- 0.08658 0.08667 0.12457 0.12557 0.14900 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16029 Eigenvalues --- 0.16320 0.16667 0.17059 0.17218 0.17596 Eigenvalues --- 0.21937 0.24249 0.27691 0.28284 0.28584 Eigenvalues --- 0.28649 0.28712 0.28922 0.30122 0.31744 Eigenvalues --- 0.31747 0.31979 0.32007 0.32035 0.32115 Eigenvalues --- 0.32138 0.32139 0.32140 0.32150 0.32154 Eigenvalues --- 0.32159 0.32171 0.32186 0.32187 0.32244 Eigenvalues --- 0.32456 0.33070 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.02543946D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.67911 0.26711 0.05377 Iteration 1 RMS(Cart)= 0.00579726 RMS(Int)= 0.00000912 Iteration 2 RMS(Cart)= 0.00001658 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 ClnCor: largest displacement from symmetrization is 3.24D-11 for atom 26. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91472 -0.00010 -0.00046 0.00040 -0.00006 2.91466 R2 2.90214 0.00014 0.00001 0.00038 0.00039 2.90253 R3 2.08144 0.00001 -0.00002 0.00005 0.00002 2.08146 R4 2.90360 0.00000 -0.00028 0.00034 0.00006 2.90366 R5 2.90275 0.00003 0.00030 -0.00015 0.00014 2.90289 R6 2.07953 0.00003 -0.00011 0.00021 0.00010 2.07963 R7 2.07798 0.00001 -0.00012 0.00015 0.00002 2.07801 R8 2.91472 -0.00010 -0.00046 0.00040 -0.00006 2.91466 R9 2.07798 0.00001 -0.00012 0.00015 0.00002 2.07801 R10 2.07953 0.00003 -0.00011 0.00021 0.00010 2.07963 R11 2.90214 0.00014 0.00001 0.00038 0.00039 2.90253 R12 2.08144 0.00001 -0.00002 0.00005 0.00002 2.08146 R13 2.90360 0.00000 -0.00028 0.00034 0.00006 2.90366 R14 2.07215 0.00003 -0.00006 0.00017 0.00011 2.07226 R15 2.07504 -0.00002 -0.00010 0.00007 -0.00003 2.07501 R16 2.07227 0.00003 0.00002 0.00008 0.00009 2.07237 R17 2.07230 0.00000 -0.00002 0.00005 0.00003 2.07233 R18 2.06953 0.00007 0.00007 0.00009 0.00016 2.06969 R19 2.07569 -0.00004 -0.00014 0.00007 -0.00007 2.07562 R20 2.07215 0.00003 -0.00006 0.00017 0.00011 2.07226 R21 2.07504 -0.00002 -0.00010 0.00007 -0.00003 2.07501 R22 2.07227 0.00003 0.00002 0.00008 0.00009 2.07237 R23 2.06953 0.00007 0.00007 0.00009 0.00016 2.06969 R24 2.07569 -0.00004 -0.00014 0.00007 -0.00007 2.07562 R25 2.07230 0.00000 -0.00002 0.00005 0.00003 2.07233 A1 1.92861 0.00008 0.00005 0.00046 0.00051 1.92912 A2 1.87718 0.00000 0.00001 -0.00026 -0.00025 1.87693 A3 1.96397 -0.00012 -0.00034 0.00004 -0.00030 1.96367 A4 1.88034 -0.00001 0.00000 0.00015 0.00015 1.88049 A5 1.92887 0.00004 0.00018 -0.00002 0.00016 1.92903 A6 1.88160 0.00001 0.00011 -0.00039 -0.00029 1.88131 A7 2.00546 -0.00005 -0.00028 0.00036 0.00008 2.00554 A8 1.89046 0.00004 0.00032 -0.00002 0.00030 1.89075 A9 1.89468 -0.00005 -0.00024 -0.00051 -0.00075 1.89393 A10 1.89495 0.00002 0.00008 0.00022 0.00030 1.89525 A11 1.92164 0.00004 -0.00023 0.00021 -0.00002 1.92162 A12 1.85015 0.00000 0.00042 -0.00030 0.00012 1.85027 A13 2.00546 -0.00005 -0.00028 0.00036 0.00008 2.00554 A14 1.92164 0.00004 -0.00023 0.00021 -0.00002 1.92162 A15 1.89495 0.00002 0.00008 0.00022 0.00030 1.89525 A16 1.89468 -0.00005 -0.00024 -0.00051 -0.00075 1.89393 A17 1.89046 0.00004 0.00032 -0.00002 0.00030 1.89075 A18 1.85015 0.00000 0.00042 -0.00030 0.00012 1.85027 A19 1.92861 0.00008 0.00005 0.00046 0.00051 1.92912 A20 1.87718 0.00000 0.00001 -0.00026 -0.00025 1.87693 A21 1.96397 -0.00012 -0.00034 0.00004 -0.00030 1.96367 A22 1.88034 -0.00001 0.00000 0.00015 0.00015 1.88049 A23 1.92887 0.00004 0.00018 -0.00002 0.00016 1.92903 A24 1.88160 0.00001 0.00011 -0.00039 -0.00029 1.88131 A25 1.94250 0.00005 0.00013 0.00018 0.00031 1.94282 A26 1.93611 -0.00004 0.00022 -0.00050 -0.00028 1.93584 A27 1.94364 0.00006 0.00029 -0.00006 0.00024 1.94388 A28 1.87745 -0.00001 -0.00004 -0.00003 -0.00007 1.87738 A29 1.88266 -0.00006 -0.00050 0.00029 -0.00021 1.88245 A30 1.87859 -0.00001 -0.00014 0.00013 -0.00001 1.87858 A31 1.93633 0.00001 0.00027 -0.00026 0.00001 1.93634 A32 1.95649 0.00000 0.00025 -0.00017 0.00008 1.95657 A33 1.93384 -0.00004 0.00016 -0.00041 -0.00024 1.93359 A34 1.87690 -0.00002 -0.00058 0.00046 -0.00012 1.87679 A35 1.87708 0.00002 -0.00003 0.00016 0.00013 1.87722 A36 1.87998 0.00002 -0.00012 0.00027 0.00015 1.88013 A37 1.94250 0.00005 0.00013 0.00018 0.00031 1.94282 A38 1.93611 -0.00004 0.00022 -0.00050 -0.00028 1.93584 A39 1.94364 0.00006 0.00029 -0.00006 0.00024 1.94388 A40 1.87745 -0.00001 -0.00004 -0.00003 -0.00007 1.87738 A41 1.88266 -0.00006 -0.00050 0.00029 -0.00021 1.88245 A42 1.87859 -0.00001 -0.00014 0.00013 -0.00001 1.87858 A43 1.95649 0.00000 0.00025 -0.00017 0.00008 1.95657 A44 1.93384 -0.00004 0.00016 -0.00041 -0.00024 1.93359 A45 1.93633 0.00001 0.00027 -0.00026 0.00001 1.93634 A46 1.87998 0.00002 -0.00012 0.00027 0.00015 1.88013 A47 1.87690 -0.00002 -0.00058 0.00046 -0.00012 1.87679 A48 1.87708 0.00002 -0.00003 0.00016 0.00013 1.87722 D1 -3.01681 -0.00004 -0.00446 -0.00065 -0.00511 -3.02192 D2 -0.89496 -0.00001 -0.00431 -0.00014 -0.00445 -0.89941 D3 1.10653 -0.00001 -0.00377 -0.00078 -0.00455 1.10199 D4 -0.96870 -0.00001 -0.00443 -0.00037 -0.00480 -0.97350 D5 1.15315 0.00002 -0.00427 0.00013 -0.00414 1.14901 D6 -3.12855 0.00002 -0.00374 -0.00050 -0.00423 -3.13278 D7 1.10100 -0.00007 -0.00449 -0.00100 -0.00549 1.09552 D8 -3.06034 -0.00004 -0.00433 -0.00049 -0.00482 -3.06516 D9 -1.05885 -0.00004 -0.00379 -0.00113 -0.00492 -1.06377 D10 3.09578 0.00004 -0.00121 0.00377 0.00257 3.09835 D11 -1.09763 0.00004 -0.00103 0.00352 0.00250 -1.09513 D12 0.99433 0.00004 -0.00086 0.00332 0.00246 0.99679 D13 1.04962 0.00001 -0.00125 0.00375 0.00250 1.05212 D14 3.13939 0.00000 -0.00107 0.00350 0.00243 -3.14137 D15 -1.05183 0.00000 -0.00091 0.00330 0.00239 -1.04944 D16 -1.00199 -0.00002 -0.00148 0.00415 0.00267 -0.99932 D17 1.08778 -0.00002 -0.00130 0.00390 0.00260 1.09038 D18 -3.10345 -0.00002 -0.00113 0.00370 0.00256 -3.10088 D19 -1.05761 0.00004 -0.00104 0.00178 0.00075 -1.05686 D20 1.04321 0.00004 -0.00090 0.00172 0.00081 1.04402 D21 3.12696 0.00005 -0.00065 0.00148 0.00083 3.12779 D22 3.06034 -0.00001 -0.00099 0.00116 0.00017 3.06052 D23 -1.12202 -0.00001 -0.00086 0.00110 0.00024 -1.12178 D24 0.96173 0.00000 -0.00061 0.00087 0.00026 0.96199 D25 1.00950 -0.00002 -0.00115 0.00123 0.00008 1.00958 D26 3.11032 -0.00002 -0.00102 0.00117 0.00015 3.11047 D27 -1.08911 -0.00002 -0.00077 0.00093 0.00016 -1.08895 D28 2.96591 0.00009 0.00188 0.00306 0.00494 2.97085 D29 -1.17180 0.00002 0.00118 0.00281 0.00398 -1.16782 D30 0.84651 0.00006 0.00160 0.00268 0.00428 0.85079 D31 0.84651 0.00006 0.00160 0.00268 0.00428 0.85079 D32 2.99198 -0.00002 0.00089 0.00243 0.00332 2.99530 D33 -1.27289 0.00002 0.00132 0.00231 0.00362 -1.26927 D34 -1.17180 0.00002 0.00118 0.00281 0.00398 -1.16782 D35 0.97367 -0.00005 0.00047 0.00255 0.00302 0.97670 D36 2.99198 -0.00002 0.00089 0.00243 0.00332 2.99530 D37 -3.01681 -0.00004 -0.00446 -0.00065 -0.00511 -3.02192 D38 -0.96870 -0.00001 -0.00443 -0.00037 -0.00480 -0.97350 D39 1.10100 -0.00007 -0.00449 -0.00100 -0.00549 1.09552 D40 1.10653 -0.00001 -0.00377 -0.00078 -0.00455 1.10199 D41 -3.12855 0.00002 -0.00374 -0.00050 -0.00423 -3.13278 D42 -1.05885 -0.00004 -0.00379 -0.00113 -0.00492 -1.06377 D43 -0.89496 -0.00001 -0.00431 -0.00014 -0.00445 -0.89941 D44 1.15315 0.00002 -0.00427 0.00013 -0.00414 1.14901 D45 -3.06034 -0.00004 -0.00433 -0.00049 -0.00482 -3.06516 D46 3.09578 0.00004 -0.00121 0.00377 0.00257 3.09835 D47 -1.09763 0.00004 -0.00103 0.00352 0.00250 -1.09513 D48 0.99433 0.00004 -0.00086 0.00332 0.00246 0.99679 D49 1.04962 0.00001 -0.00125 0.00375 0.00250 1.05212 D50 3.13939 0.00000 -0.00107 0.00350 0.00243 -3.14137 D51 -1.05183 0.00000 -0.00091 0.00330 0.00239 -1.04944 D52 -1.00199 -0.00002 -0.00148 0.00415 0.00267 -0.99932 D53 1.08778 -0.00002 -0.00130 0.00390 0.00260 1.09038 D54 -3.10345 -0.00002 -0.00113 0.00370 0.00256 -3.10088 D55 3.12696 0.00005 -0.00065 0.00148 0.00083 3.12779 D56 -1.05761 0.00004 -0.00104 0.00178 0.00075 -1.05686 D57 1.04321 0.00004 -0.00090 0.00172 0.00081 1.04402 D58 0.96173 0.00000 -0.00061 0.00087 0.00026 0.96199 D59 3.06034 -0.00001 -0.00099 0.00116 0.00017 3.06052 D60 -1.12202 -0.00001 -0.00086 0.00110 0.00024 -1.12178 D61 -1.08911 -0.00002 -0.00077 0.00093 0.00016 -1.08895 D62 1.00950 -0.00002 -0.00115 0.00123 0.00008 1.00958 D63 3.11032 -0.00002 -0.00102 0.00117 0.00015 3.11047 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.020896 0.001800 NO RMS Displacement 0.005798 0.001200 NO Predicted change in Energy=-1.937999D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003833 -0.012919 -0.006953 2 6 0 0.004417 -0.004087 1.535371 3 6 0 1.401104 -0.002484 2.174901 4 6 0 1.418174 0.243913 3.697369 5 6 0 2.860829 0.394726 4.202500 6 1 0 2.886195 0.613991 5.276647 7 1 0 3.431884 -0.528824 4.039225 8 1 0 3.384116 1.205421 3.681362 9 1 0 0.895447 1.194988 3.885603 10 6 0 0.685761 -0.857205 4.479737 11 1 0 0.725538 -0.664187 5.558512 12 1 0 -0.369618 -0.931495 4.196556 13 1 0 1.149643 -1.836650 4.301074 14 1 0 1.911896 -0.954371 1.969486 15 1 0 2.007582 0.778045 1.691121 16 1 0 -0.539952 0.888353 1.879317 17 1 0 -0.573806 -0.868515 1.892602 18 6 0 -1.434549 0.157879 -0.538967 19 1 0 -1.450311 0.197300 -1.634735 20 1 0 -2.071043 -0.681231 -0.228360 21 1 0 -1.893503 1.080052 -0.162669 22 1 0 0.586338 0.852681 -0.347033 23 6 0 0.640681 -1.279402 -0.591427 24 1 0 1.689448 -1.383225 -0.293358 25 1 0 0.107047 -2.178821 -0.255720 26 1 0 0.608586 -1.265499 -1.687497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542371 0.000000 3 C 2.595081 1.536143 0.000000 4 C 3.976188 2.595081 1.542371 0.000000 5 C 5.108029 3.928323 2.529769 1.535955 0.000000 6 H 6.054891 4.762752 3.493761 2.187730 1.096591 7 H 5.333092 4.276934 2.806565 2.183808 1.098047 8 H 5.154243 4.182171 2.767815 2.188535 1.096650 9 H 4.173696 2.784835 2.148518 1.101462 2.145593 10 C 4.617223 3.140276 2.560182 1.536551 2.524898 11 H 5.650711 4.140219 3.513269 2.183631 2.742176 12 H 4.318225 2.842867 2.843519 2.197037 3.492089 13 H 4.818257 3.509835 2.819221 2.182959 2.813701 14 H 2.909065 2.174849 1.099633 2.159913 2.776129 15 H 2.748613 2.156075 1.100494 2.158178 2.679924 16 H 2.158178 1.100494 2.156075 2.748613 4.148031 17 H 2.159913 1.099633 2.174849 2.909065 4.327601 18 C 1.535955 2.529769 3.928323 5.108029 6.402177 19 H 2.187730 3.493761 4.762752 6.054891 7.259354 20 H 2.183808 2.806565 4.276934 5.333092 6.716663 21 H 2.188535 2.767815 4.182171 5.154243 6.490612 22 H 1.101462 2.148518 2.784835 4.173696 5.106984 23 C 1.536551 2.560182 3.140276 4.617223 5.541976 24 H 2.197037 2.843519 2.842867 4.318225 4.974534 25 H 2.182959 2.819221 3.509835 4.818257 5.837995 26 H 2.183631 3.513269 4.140219 5.650711 6.520814 6 7 8 9 10 6 H 0.000000 7 H 1.770598 0.000000 8 H 1.772752 1.771427 0.000000 9 H 2.497126 3.070609 2.497058 0.000000 10 C 2.764306 2.800549 3.488975 2.146732 0.000000 11 H 2.526187 3.106584 3.753287 2.506796 1.096628 12 H 3.762371 3.826004 4.349983 2.493795 1.095233 13 H 3.158005 2.643406 3.825063 3.070515 1.098371 14 H 3.787655 2.602935 3.124524 3.053591 2.795391 15 H 3.695250 3.041403 2.457347 2.495283 3.492511 16 H 4.832764 4.738045 4.329690 2.485876 3.363262 17 H 5.061738 4.557294 4.813109 3.223166 2.877482 18 C 7.259354 6.716663 6.490612 5.106984 5.541976 19 H 8.169830 7.520432 7.255955 6.080468 6.562131 20 H 7.520432 6.965465 6.971667 5.407860 5.458673 21 H 7.255955 6.971667 6.530357 4.917312 5.653097 22 H 6.080468 5.407860 4.917312 4.257691 5.121651 23 C 6.562131 5.458673 5.653097 5.121651 5.088908 24 H 6.037055 4.747353 5.037002 4.974066 4.905764 25 H 6.791947 5.676582 6.139453 5.399511 4.950367 26 H 7.564343 6.427211 6.529446 6.098830 6.181217 11 12 13 14 15 11 H 0.000000 12 H 1.767978 0.000000 13 H 1.770786 1.771548 0.000000 14 H 3.791142 3.188365 2.606866 0.000000 15 H 4.322081 3.853675 3.792696 1.757244 0.000000 16 H 4.189072 2.951348 4.018119 3.068440 2.556857 17 H 3.894733 2.313842 3.115814 2.488372 3.068440 18 C 6.520814 4.974534 5.837995 4.327601 4.148031 19 H 7.564343 6.037055 6.791947 5.061738 4.832764 20 H 6.427211 4.747353 5.676582 4.557294 4.738045 21 H 6.529446 5.037002 6.139453 4.813109 4.329690 22 H 6.098830 4.974066 5.399511 3.223166 2.485876 23 C 6.181217 4.905764 4.950367 2.877482 3.363262 24 H 5.974155 4.960155 4.648203 2.313842 2.951348 25 H 6.040029 4.648203 4.687053 3.115814 4.018119 26 H 7.271857 5.974155 6.040029 3.894733 4.189072 16 17 18 19 20 16 H 0.000000 17 H 1.757244 0.000000 18 C 2.679924 2.776129 0.000000 19 H 3.695250 3.787655 1.096591 0.000000 20 H 3.041403 2.602935 1.098047 1.770598 0.000000 21 H 2.457347 3.124524 1.096650 1.772752 1.771427 22 H 2.495283 3.053591 2.145593 2.497126 3.070609 23 C 3.492511 2.795391 2.524898 2.764306 2.800549 24 H 3.853675 3.188365 3.492089 3.762371 3.826004 25 H 3.792696 2.606866 2.813701 3.158005 2.643406 26 H 4.322081 3.791142 2.742176 2.526187 3.106584 21 22 23 24 25 21 H 0.000000 22 H 2.497058 0.000000 23 C 3.488975 2.146732 0.000000 24 H 4.349983 2.493795 1.095233 0.000000 25 H 3.825063 3.070515 1.098371 1.771548 0.000000 26 H 3.753287 2.506796 1.096628 1.767978 1.770786 26 26 H 0.000000 Stoichiometry C8H18 Framework group C2[X(C8H18)] Deg. of freedom 37 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099242 1.985615 -0.308285 2 6 0 0.510464 0.573899 -0.189007 3 6 0 -0.510464 -0.573899 -0.189007 4 6 0 0.099242 -1.985615 -0.308285 5 6 0 -1.007392 -3.038442 -0.469762 6 1 0 -0.586344 -4.042614 -0.599644 7 1 0 -1.656889 -3.063356 0.415247 8 1 0 -1.639494 -2.823730 -1.339812 9 1 0 0.716394 -2.004685 -1.220414 10 6 0 1.007392 -2.336538 0.880456 11 1 0 1.415348 -3.349144 0.776564 12 1 0 1.853905 -1.647369 0.969884 13 1 0 0.445947 -2.300706 1.823808 14 1 0 -1.123631 -0.534278 0.722941 15 1 0 -1.205708 -0.425028 -1.028983 16 1 0 1.205708 0.425028 -1.028983 17 1 0 1.123631 0.534278 0.722941 18 6 0 1.007392 3.038442 -0.469762 19 1 0 0.586344 4.042614 -0.599644 20 1 0 1.656889 3.063356 0.415247 21 1 0 1.639494 2.823730 -1.339812 22 1 0 -0.716394 2.004685 -1.220414 23 6 0 -1.007392 2.336538 0.880456 24 1 0 -1.853905 1.647369 0.969884 25 1 0 -0.445947 2.300706 1.823808 26 1 0 -1.415348 3.349144 0.776564 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8534881 0.8152986 0.7709062 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted cartesian basis functions of B symmetry. There are 78 symmetry adapted basis functions of A symmetry. There are 78 symmetry adapted basis functions of B symmetry. 156 basis functions, 296 primitive gaussians, 156 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 398.1144364948 Hartrees. NAtoms= 26 NActive= 26 NUniq= 13 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 156 RedAO= T EigKep= 2.23D-03 NBF= 78 78 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 78 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379070/Gau-677.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000027 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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. Keep R1 ints in memory in symmetry-blocked form, NReq=112607764. 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) = -315.711509763 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025452 0.000012590 0.000002591 2 6 0.000000940 -0.000008750 0.000001734 3 6 -0.000001592 -0.000008823 -0.000000265 4 6 -0.000024471 0.000013826 -0.000004799 5 6 -0.000015545 -0.000019645 -0.000032546 6 1 -0.000000774 0.000008515 -0.000020849 7 1 0.000000675 0.000003336 0.000000358 8 1 0.000006956 0.000000462 0.000009107 9 1 0.000003085 0.000012494 0.000002552 10 6 0.000026635 -0.000030874 -0.000020574 11 1 -0.000008583 0.000003443 -0.000011176 12 1 0.000002015 0.000000569 0.000019270 13 1 -0.000008266 0.000006635 0.000002404 14 1 -0.000004128 0.000001316 0.000013702 15 1 -0.000007926 0.000006901 0.000006575 16 1 0.000008372 0.000005113 -0.000007579 17 1 0.000004130 -0.000001282 -0.000013705 18 6 0.000014257 -0.000015068 0.000035447 19 1 0.000001527 0.000011773 0.000019153 20 1 -0.000000429 0.000003271 -0.000000911 21 1 -0.000006959 -0.000000543 -0.000009101 22 1 -0.000002172 0.000012091 -0.000004607 23 6 -0.000028709 -0.000024989 0.000025243 24 1 -0.000002086 -0.000002486 -0.000019110 25 1 0.000008717 0.000005518 -0.000003420 26 1 0.000008882 0.000004607 0.000010503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035447 RMS 0.000012963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052423 RMS 0.000011794 Search for a local minimum. Step number 5 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.76D-06 DEPred=-1.94D-06 R= 9.10D-01 TightC=F SS= 1.41D+00 RLast= 2.58D-02 DXNew= 8.4853D-01 7.7305D-02 Trust test= 9.10D-01 RLast= 2.58D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00214 0.00230 0.00247 0.00258 0.00266 Eigenvalues --- 0.00273 0.00394 0.03215 0.03377 0.03383 Eigenvalues --- 0.03621 0.04628 0.04649 0.04692 0.04851 Eigenvalues --- 0.04899 0.04971 0.05295 0.05331 0.05365 Eigenvalues --- 0.05374 0.05437 0.05438 0.05477 0.05497 Eigenvalues --- 0.08559 0.08668 0.12457 0.12462 0.15031 Eigenvalues --- 0.15957 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16035 Eigenvalues --- 0.16172 0.16675 0.17059 0.17465 0.17863 Eigenvalues --- 0.21937 0.24202 0.27640 0.28284 0.28584 Eigenvalues --- 0.28593 0.28712 0.29127 0.30613 0.31731 Eigenvalues --- 0.31744 0.31968 0.32007 0.32070 0.32115 Eigenvalues --- 0.32138 0.32139 0.32140 0.32154 0.32158 Eigenvalues --- 0.32171 0.32178 0.32187 0.32244 0.32326 Eigenvalues --- 0.32578 0.33083 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-4.55609352D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80829 0.12074 0.05799 0.01298 Iteration 1 RMS(Cart)= 0.00039847 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 8.48D-12 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91466 -0.00005 -0.00009 -0.00008 -0.00017 2.91449 R2 2.90253 -0.00003 -0.00007 0.00001 -0.00006 2.90247 R3 2.08146 0.00001 -0.00001 0.00004 0.00003 2.08149 R4 2.90366 0.00001 -0.00007 0.00008 0.00000 2.90366 R5 2.90289 -0.00005 0.00004 -0.00017 -0.00012 2.90277 R6 2.07963 0.00000 -0.00004 0.00004 -0.00001 2.07962 R7 2.07801 -0.00001 -0.00003 0.00001 -0.00002 2.07798 R8 2.91466 -0.00005 -0.00009 -0.00008 -0.00017 2.91449 R9 2.07801 -0.00001 -0.00003 0.00001 -0.00002 2.07798 R10 2.07963 0.00000 -0.00004 0.00004 -0.00001 2.07962 R11 2.90253 -0.00003 -0.00007 0.00001 -0.00006 2.90247 R12 2.08146 0.00001 -0.00001 0.00004 0.00003 2.08149 R13 2.90366 0.00001 -0.00007 0.00008 0.00000 2.90366 R14 2.07226 -0.00002 -0.00003 -0.00001 -0.00004 2.07221 R15 2.07501 0.00000 -0.00002 0.00000 -0.00001 2.07499 R16 2.07237 0.00000 -0.00001 0.00001 0.00000 2.07237 R17 2.07233 -0.00001 -0.00001 -0.00002 -0.00003 2.07230 R18 2.06969 -0.00001 -0.00001 0.00001 -0.00001 2.06969 R19 2.07562 -0.00001 -0.00002 -0.00002 -0.00003 2.07559 R20 2.07226 -0.00002 -0.00003 -0.00001 -0.00004 2.07221 R21 2.07501 0.00000 -0.00002 0.00000 -0.00001 2.07499 R22 2.07237 0.00000 -0.00001 0.00001 0.00000 2.07237 R23 2.06969 -0.00001 -0.00001 0.00001 -0.00001 2.06969 R24 2.07562 -0.00001 -0.00002 -0.00002 -0.00003 2.07559 R25 2.07233 -0.00001 -0.00001 -0.00002 -0.00003 2.07230 A1 1.92912 -0.00003 -0.00008 -0.00014 -0.00023 1.92890 A2 1.87693 0.00001 0.00005 0.00005 0.00010 1.87704 A3 1.96367 0.00001 -0.00002 -0.00002 -0.00004 1.96363 A4 1.88049 0.00000 -0.00003 0.00005 0.00002 1.88051 A5 1.92903 0.00001 0.00001 -0.00001 0.00000 1.92903 A6 1.88131 0.00000 0.00008 0.00008 0.00016 1.88147 A7 2.00554 0.00000 -0.00007 0.00004 -0.00004 2.00551 A8 1.89075 0.00000 0.00001 -0.00005 -0.00004 1.89072 A9 1.89393 -0.00001 0.00009 -0.00016 -0.00008 1.89385 A10 1.89525 0.00000 -0.00004 0.00001 -0.00004 1.89521 A11 1.92162 0.00001 -0.00005 0.00012 0.00007 1.92169 A12 1.85027 0.00001 0.00007 0.00005 0.00012 1.85039 A13 2.00554 0.00000 -0.00007 0.00004 -0.00004 2.00551 A14 1.92162 0.00001 -0.00005 0.00012 0.00007 1.92169 A15 1.89525 0.00000 -0.00004 0.00001 -0.00004 1.89521 A16 1.89393 -0.00001 0.00009 -0.00016 -0.00008 1.89385 A17 1.89075 0.00000 0.00001 -0.00005 -0.00004 1.89072 A18 1.85027 0.00001 0.00007 0.00005 0.00012 1.85039 A19 1.92912 -0.00003 -0.00008 -0.00014 -0.00023 1.92890 A20 1.87693 0.00001 0.00005 0.00005 0.00010 1.87704 A21 1.96367 0.00001 -0.00002 -0.00002 -0.00004 1.96363 A22 1.88049 0.00000 -0.00003 0.00005 0.00002 1.88051 A23 1.92903 0.00001 0.00001 -0.00001 0.00000 1.92903 A24 1.88131 0.00000 0.00008 0.00008 0.00016 1.88147 A25 1.94282 -0.00001 -0.00003 0.00000 -0.00003 1.94279 A26 1.93584 0.00000 0.00010 -0.00006 0.00004 1.93588 A27 1.94388 0.00001 0.00002 0.00006 0.00009 1.94396 A28 1.87738 0.00000 0.00000 0.00002 0.00003 1.87740 A29 1.88245 -0.00001 -0.00007 -0.00005 -0.00013 1.88232 A30 1.87858 0.00000 -0.00003 0.00003 0.00000 1.87858 A31 1.93634 -0.00001 0.00006 -0.00009 -0.00003 1.93631 A32 1.95657 0.00001 0.00005 0.00004 0.00008 1.95665 A33 1.93359 0.00001 0.00008 -0.00001 0.00008 1.93367 A34 1.87679 -0.00001 -0.00011 -0.00006 -0.00017 1.87662 A35 1.87722 0.00000 -0.00003 0.00006 0.00003 1.87724 A36 1.88013 -0.00001 -0.00005 0.00006 0.00001 1.88014 A37 1.94282 -0.00001 -0.00003 0.00000 -0.00003 1.94279 A38 1.93584 0.00000 0.00010 -0.00006 0.00004 1.93588 A39 1.94388 0.00001 0.00002 0.00006 0.00009 1.94396 A40 1.87738 0.00000 0.00000 0.00002 0.00003 1.87740 A41 1.88245 -0.00001 -0.00007 -0.00005 -0.00013 1.88232 A42 1.87858 0.00000 -0.00003 0.00003 0.00000 1.87858 A43 1.95657 0.00001 0.00005 0.00004 0.00008 1.95665 A44 1.93359 0.00001 0.00008 -0.00001 0.00008 1.93367 A45 1.93634 -0.00001 0.00006 -0.00009 -0.00003 1.93631 A46 1.88013 -0.00001 -0.00005 0.00006 0.00001 1.88014 A47 1.87679 -0.00001 -0.00011 -0.00006 -0.00017 1.87662 A48 1.87722 0.00000 -0.00003 0.00006 0.00003 1.87724 D1 -3.02192 0.00001 -0.00001 0.00019 0.00018 -3.02174 D2 -0.89941 0.00000 -0.00010 0.00019 0.00008 -0.89933 D3 1.10199 0.00000 0.00003 0.00014 0.00017 1.10215 D4 -0.97350 0.00000 -0.00007 0.00021 0.00014 -0.97336 D5 1.14901 -0.00001 -0.00016 0.00020 0.00004 1.14905 D6 -3.13278 -0.00001 -0.00002 0.00015 0.00013 -3.13265 D7 1.09552 0.00001 0.00005 0.00033 0.00038 1.09590 D8 -3.06516 0.00000 -0.00004 0.00032 0.00028 -3.06488 D9 -1.06377 0.00000 0.00010 0.00027 0.00037 -1.06340 D10 3.09835 0.00000 -0.00076 0.00027 -0.00049 3.09786 D11 -1.09513 0.00000 -0.00070 0.00026 -0.00045 -1.09558 D12 0.99679 0.00000 -0.00066 0.00030 -0.00036 0.99643 D13 1.05212 0.00000 -0.00075 0.00026 -0.00050 1.05162 D14 -3.14137 0.00000 -0.00070 0.00024 -0.00045 3.14137 D15 -1.04944 0.00001 -0.00066 0.00028 -0.00037 -1.04981 D16 -0.99932 -0.00001 -0.00083 0.00013 -0.00070 -1.00002 D17 1.09038 -0.00001 -0.00078 0.00012 -0.00066 1.08972 D18 -3.10088 0.00000 -0.00073 0.00016 -0.00058 -3.10146 D19 -1.05686 -0.00002 -0.00040 -0.00027 -0.00067 -1.05753 D20 1.04402 -0.00001 -0.00038 -0.00017 -0.00055 1.04347 D21 3.12779 -0.00001 -0.00033 -0.00016 -0.00049 3.12730 D22 3.06052 0.00001 -0.00029 -0.00006 -0.00035 3.06017 D23 -1.12178 0.00001 -0.00027 0.00004 -0.00022 -1.12201 D24 0.96199 0.00002 -0.00022 0.00005 -0.00016 0.96182 D25 1.00958 -0.00001 -0.00030 -0.00017 -0.00047 1.00912 D26 3.11047 0.00000 -0.00028 -0.00006 -0.00034 3.11012 D27 -1.08895 0.00001 -0.00023 -0.00005 -0.00028 -1.08923 D28 2.97085 0.00000 -0.00054 0.00063 0.00009 2.97094 D29 -1.16782 -0.00001 -0.00052 0.00054 0.00002 -1.16780 D30 0.85079 0.00000 -0.00048 0.00067 0.00019 0.85098 D31 0.85079 0.00000 -0.00048 0.00067 0.00019 0.85098 D32 2.99530 0.00000 -0.00046 0.00057 0.00012 2.99542 D33 -1.26927 0.00001 -0.00042 0.00071 0.00029 -1.26898 D34 -1.16782 -0.00001 -0.00052 0.00054 0.00002 -1.16780 D35 0.97670 -0.00001 -0.00049 0.00044 -0.00005 0.97664 D36 2.99530 0.00000 -0.00046 0.00057 0.00012 2.99542 D37 -3.02192 0.00001 -0.00001 0.00019 0.00018 -3.02174 D38 -0.97350 0.00000 -0.00007 0.00021 0.00014 -0.97336 D39 1.09552 0.00001 0.00005 0.00033 0.00038 1.09590 D40 1.10199 0.00000 0.00003 0.00014 0.00017 1.10215 D41 -3.13278 -0.00001 -0.00002 0.00015 0.00013 -3.13265 D42 -1.06377 0.00000 0.00010 0.00027 0.00037 -1.06340 D43 -0.89941 0.00000 -0.00010 0.00019 0.00008 -0.89933 D44 1.14901 -0.00001 -0.00016 0.00020 0.00004 1.14905 D45 -3.06516 0.00000 -0.00004 0.00032 0.00028 -3.06488 D46 3.09835 0.00000 -0.00076 0.00027 -0.00049 3.09786 D47 -1.09513 0.00000 -0.00070 0.00026 -0.00045 -1.09558 D48 0.99679 0.00000 -0.00066 0.00030 -0.00036 0.99643 D49 1.05212 0.00000 -0.00075 0.00026 -0.00050 1.05162 D50 -3.14137 0.00000 -0.00070 0.00024 -0.00045 3.14137 D51 -1.04944 0.00001 -0.00066 0.00028 -0.00037 -1.04981 D52 -0.99932 -0.00001 -0.00083 0.00013 -0.00070 -1.00002 D53 1.09038 -0.00001 -0.00078 0.00012 -0.00066 1.08972 D54 -3.10088 0.00000 -0.00073 0.00016 -0.00058 -3.10146 D55 3.12779 -0.00001 -0.00033 -0.00016 -0.00049 3.12730 D56 -1.05686 -0.00002 -0.00040 -0.00027 -0.00067 -1.05753 D57 1.04402 -0.00001 -0.00038 -0.00017 -0.00055 1.04347 D58 0.96199 0.00002 -0.00022 0.00005 -0.00016 0.96182 D59 3.06052 0.00001 -0.00029 -0.00006 -0.00035 3.06017 D60 -1.12178 0.00001 -0.00027 0.00004 -0.00022 -1.12201 D61 -1.08895 0.00001 -0.00023 -0.00005 -0.00028 -1.08923 D62 1.00958 -0.00001 -0.00030 -0.00017 -0.00047 1.00912 D63 3.11047 0.00000 -0.00028 -0.00006 -0.00034 3.11012 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001381 0.001800 YES RMS Displacement 0.000398 0.001200 YES Predicted change in Energy=-7.430473D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5424 -DE/DX = -0.0001 ! ! R2 R(1,18) 1.536 -DE/DX = 0.0 ! ! R3 R(1,22) 1.1015 -DE/DX = 0.0 ! ! R4 R(1,23) 1.5366 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5361 -DE/DX = -0.0001 ! ! R6 R(2,16) 1.1005 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0996 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5424 -DE/DX = -0.0001 ! ! R9 R(3,14) 1.0996 -DE/DX = 0.0 ! ! R10 R(3,15) 1.1005 -DE/DX = 0.0 ! ! R11 R(4,5) 1.536 -DE/DX = 0.0 ! ! R12 R(4,9) 1.1015 -DE/DX = 0.0 ! ! R13 R(4,10) 1.5366 -DE/DX = 0.0 ! ! R14 R(5,6) 1.0966 -DE/DX = 0.0 ! ! R15 R(5,7) 1.098 -DE/DX = 0.0 ! ! R16 R(5,8) 1.0966 -DE/DX = 0.0 ! ! R17 R(10,11) 1.0966 -DE/DX = 0.0 ! ! R18 R(10,12) 1.0952 -DE/DX = 0.0 ! ! R19 R(10,13) 1.0984 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0966 -DE/DX = 0.0 ! ! R21 R(18,20) 1.098 -DE/DX = 0.0 ! ! R22 R(18,21) 1.0966 -DE/DX = 0.0 ! ! R23 R(23,24) 1.0952 -DE/DX = 0.0 ! ! R24 R(23,25) 1.0984 -DE/DX = 0.0 ! ! R25 R(23,26) 1.0966 -DE/DX = 0.0 ! ! A1 A(2,1,18) 110.5307 -DE/DX = 0.0 ! ! A2 A(2,1,22) 107.5404 -DE/DX = 0.0 ! ! A3 A(2,1,23) 112.51 -DE/DX = 0.0 ! ! A4 A(18,1,22) 107.7439 -DE/DX = 0.0 ! ! A5 A(18,1,23) 110.5251 -DE/DX = 0.0 ! ! A6 A(22,1,23) 107.7911 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.9091 -DE/DX = 0.0 ! ! A8 A(1,2,16) 108.3322 -DE/DX = 0.0 ! ! A9 A(1,2,17) 108.5142 -DE/DX = 0.0 ! ! A10 A(3,2,16) 108.5898 -DE/DX = 0.0 ! ! A11 A(3,2,17) 110.1005 -DE/DX = 0.0 ! ! A12 A(16,2,17) 106.0125 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.9091 -DE/DX = 0.0 ! ! A14 A(2,3,14) 110.1005 -DE/DX = 0.0 ! ! A15 A(2,3,15) 108.5898 -DE/DX = 0.0 ! ! A16 A(4,3,14) 108.5142 -DE/DX = 0.0 ! ! A17 A(4,3,15) 108.3322 -DE/DX = 0.0 ! ! A18 A(14,3,15) 106.0125 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.5307 -DE/DX = 0.0 ! ! A20 A(3,4,9) 107.5404 -DE/DX = 0.0 ! ! A21 A(3,4,10) 112.51 -DE/DX = 0.0 ! ! A22 A(5,4,9) 107.7439 -DE/DX = 0.0 ! ! A23 A(5,4,10) 110.5251 -DE/DX = 0.0 ! ! A24 A(9,4,10) 107.7911 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.3153 -DE/DX = 0.0 ! ! A26 A(4,5,7) 110.9153 -DE/DX = 0.0 ! ! A27 A(4,5,8) 111.376 -DE/DX = 0.0 ! ! A28 A(6,5,7) 107.5657 -DE/DX = 0.0 ! ! A29 A(6,5,8) 107.8564 -DE/DX = 0.0 ! ! A30 A(7,5,8) 107.6348 -DE/DX = 0.0 ! ! A31 A(4,10,11) 110.9444 -DE/DX = 0.0 ! ! A32 A(4,10,12) 112.103 -DE/DX = 0.0 ! ! A33 A(4,10,13) 110.7868 -DE/DX = 0.0 ! ! A34 A(11,10,12) 107.5321 -DE/DX = 0.0 ! ! A35 A(11,10,13) 107.5566 -DE/DX = 0.0 ! ! A36 A(12,10,13) 107.7235 -DE/DX = 0.0 ! ! A37 A(1,18,19) 111.3153 -DE/DX = 0.0 ! ! A38 A(1,18,20) 110.9153 -DE/DX = 0.0 ! ! A39 A(1,18,21) 111.376 -DE/DX = 0.0 ! ! A40 A(19,18,20) 107.5657 -DE/DX = 0.0 ! ! A41 A(19,18,21) 107.8564 -DE/DX = 0.0 ! ! A42 A(20,18,21) 107.6348 -DE/DX = 0.0 ! ! A43 A(1,23,24) 112.103 -DE/DX = 0.0 ! ! A44 A(1,23,25) 110.7868 -DE/DX = 0.0 ! ! A45 A(1,23,26) 110.9444 -DE/DX = 0.0 ! ! A46 A(24,23,25) 107.7235 -DE/DX = 0.0 ! ! A47 A(24,23,26) 107.5321 -DE/DX = 0.0 ! ! A48 A(25,23,26) 107.5566 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) -173.1431 -DE/DX = 0.0 ! ! D2 D(18,1,2,16) -51.5323 -DE/DX = 0.0 ! ! D3 D(18,1,2,17) 63.1391 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) -55.7773 -DE/DX = 0.0 ! ! D5 D(22,1,2,16) 65.8335 -DE/DX = 0.0 ! ! D6 D(22,1,2,17) -179.4951 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) 62.7685 -DE/DX = 0.0 ! ! D8 D(23,1,2,16) -175.6207 -DE/DX = 0.0 ! ! D9 D(23,1,2,17) -60.9493 -DE/DX = 0.0 ! ! D10 D(2,1,18,19) 177.5223 -DE/DX = 0.0 ! ! D11 D(2,1,18,20) -62.7466 -DE/DX = 0.0 ! ! D12 D(2,1,18,21) 57.112 -DE/DX = 0.0 ! ! D13 D(22,1,18,19) 60.282 -DE/DX = 0.0 ! ! D14 D(22,1,18,20) 180.013 -DE/DX = 0.0 ! ! D15 D(22,1,18,21) -60.1284 -DE/DX = 0.0 ! ! D16 D(23,1,18,19) -57.2571 -DE/DX = 0.0 ! ! D17 D(23,1,18,20) 62.474 -DE/DX = 0.0 ! ! D18 D(23,1,18,21) -177.6674 -DE/DX = 0.0 ! ! D19 D(2,1,23,24) -60.5538 -DE/DX = 0.0 ! ! D20 D(2,1,23,25) 59.8182 -DE/DX = 0.0 ! ! D21 D(2,1,23,26) 179.2092 -DE/DX = 0.0 ! ! D22 D(18,1,23,24) 175.3547 -DE/DX = 0.0 ! ! D23 D(18,1,23,25) -64.2733 -DE/DX = 0.0 ! ! D24 D(18,1,23,26) 55.1177 -DE/DX = 0.0 ! ! D25 D(22,1,23,24) 57.8448 -DE/DX = 0.0 ! ! D26 D(22,1,23,25) 178.2167 -DE/DX = 0.0 ! ! D27 D(22,1,23,26) -62.3923 -DE/DX = 0.0 ! ! D28 D(1,2,3,4) 170.2174 -DE/DX = 0.0 ! ! D29 D(1,2,3,14) -66.9111 -DE/DX = 0.0 ! ! D30 D(1,2,3,15) 48.7467 -DE/DX = 0.0 ! ! D31 D(16,2,3,4) 48.7467 -DE/DX = 0.0 ! ! D32 D(16,2,3,14) 171.6183 -DE/DX = 0.0 ! ! D33 D(16,2,3,15) -72.724 -DE/DX = 0.0 ! ! D34 D(17,2,3,4) -66.9111 -DE/DX = 0.0 ! ! D35 D(17,2,3,14) 55.9605 -DE/DX = 0.0 ! ! D36 D(17,2,3,15) 171.6183 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) -173.1431 -DE/DX = 0.0 ! ! D38 D(2,3,4,9) -55.7773 -DE/DX = 0.0 ! ! D39 D(2,3,4,10) 62.7685 -DE/DX = 0.0 ! ! D40 D(14,3,4,5) 63.1391 -DE/DX = 0.0 ! ! D41 D(14,3,4,9) -179.4951 -DE/DX = 0.0 ! ! D42 D(14,3,4,10) -60.9493 -DE/DX = 0.0 ! ! D43 D(15,3,4,5) -51.5323 -DE/DX = 0.0 ! ! D44 D(15,3,4,9) 65.8335 -DE/DX = 0.0 ! ! D45 D(15,3,4,10) -175.6207 -DE/DX = 0.0 ! ! D46 D(3,4,5,6) 177.5223 -DE/DX = 0.0 ! ! D47 D(3,4,5,7) -62.7466 -DE/DX = 0.0 ! ! D48 D(3,4,5,8) 57.112 -DE/DX = 0.0 ! ! D49 D(9,4,5,6) 60.282 -DE/DX = 0.0 ! ! D50 D(9,4,5,7) 180.013 -DE/DX = 0.0 ! ! D51 D(9,4,5,8) -60.1284 -DE/DX = 0.0 ! ! D52 D(10,4,5,6) -57.2571 -DE/DX = 0.0 ! ! D53 D(10,4,5,7) 62.474 -DE/DX = 0.0 ! ! D54 D(10,4,5,8) -177.6674 -DE/DX = 0.0 ! ! D55 D(3,4,10,11) 179.2092 -DE/DX = 0.0 ! ! D56 D(3,4,10,12) -60.5538 -DE/DX = 0.0 ! ! D57 D(3,4,10,13) 59.8182 -DE/DX = 0.0 ! ! D58 D(5,4,10,11) 55.1177 -DE/DX = 0.0 ! ! D59 D(5,4,10,12) 175.3547 -DE/DX = 0.0 ! ! D60 D(5,4,10,13) -64.2733 -DE/DX = 0.0 ! ! D61 D(9,4,10,11) -62.3923 -DE/DX = 0.0 ! ! D62 D(9,4,10,12) 57.8448 -DE/DX = 0.0 ! ! D63 D(9,4,10,13) 178.2167 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003833 -0.012919 -0.006953 2 6 0 0.004417 -0.004087 1.535371 3 6 0 1.401104 -0.002484 2.174901 4 6 0 1.418174 0.243913 3.697369 5 6 0 2.860829 0.394726 4.202500 6 1 0 2.886195 0.613991 5.276647 7 1 0 3.431884 -0.528824 4.039225 8 1 0 3.384116 1.205421 3.681362 9 1 0 0.895447 1.194988 3.885603 10 6 0 0.685761 -0.857205 4.479737 11 1 0 0.725538 -0.664187 5.558512 12 1 0 -0.369618 -0.931495 4.196556 13 1 0 1.149643 -1.836650 4.301074 14 1 0 1.911896 -0.954371 1.969486 15 1 0 2.007582 0.778045 1.691121 16 1 0 -0.539952 0.888353 1.879317 17 1 0 -0.573806 -0.868515 1.892602 18 6 0 -1.434549 0.157879 -0.538967 19 1 0 -1.450311 0.197300 -1.634735 20 1 0 -2.071043 -0.681231 -0.228360 21 1 0 -1.893503 1.080052 -0.162669 22 1 0 0.586338 0.852681 -0.347033 23 6 0 0.640681 -1.279402 -0.591427 24 1 0 1.689448 -1.383225 -0.293358 25 1 0 0.107047 -2.178821 -0.255720 26 1 0 0.608586 -1.265499 -1.687497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542371 0.000000 3 C 2.595081 1.536143 0.000000 4 C 3.976188 2.595081 1.542371 0.000000 5 C 5.108029 3.928323 2.529769 1.535955 0.000000 6 H 6.054891 4.762752 3.493761 2.187730 1.096591 7 H 5.333092 4.276934 2.806565 2.183808 1.098047 8 H 5.154243 4.182171 2.767815 2.188535 1.096650 9 H 4.173696 2.784835 2.148518 1.101462 2.145593 10 C 4.617223 3.140276 2.560182 1.536551 2.524898 11 H 5.650711 4.140219 3.513269 2.183631 2.742176 12 H 4.318225 2.842867 2.843519 2.197037 3.492089 13 H 4.818257 3.509835 2.819221 2.182959 2.813701 14 H 2.909065 2.174849 1.099633 2.159913 2.776129 15 H 2.748613 2.156075 1.100494 2.158178 2.679924 16 H 2.158178 1.100494 2.156075 2.748613 4.148031 17 H 2.159913 1.099633 2.174849 2.909065 4.327601 18 C 1.535955 2.529769 3.928323 5.108029 6.402177 19 H 2.187730 3.493761 4.762752 6.054891 7.259354 20 H 2.183808 2.806565 4.276934 5.333092 6.716663 21 H 2.188535 2.767815 4.182171 5.154243 6.490612 22 H 1.101462 2.148518 2.784835 4.173696 5.106984 23 C 1.536551 2.560182 3.140276 4.617223 5.541976 24 H 2.197037 2.843519 2.842867 4.318225 4.974534 25 H 2.182959 2.819221 3.509835 4.818257 5.837995 26 H 2.183631 3.513269 4.140219 5.650711 6.520814 6 7 8 9 10 6 H 0.000000 7 H 1.770598 0.000000 8 H 1.772752 1.771427 0.000000 9 H 2.497126 3.070609 2.497058 0.000000 10 C 2.764306 2.800549 3.488975 2.146732 0.000000 11 H 2.526187 3.106584 3.753287 2.506796 1.096628 12 H 3.762371 3.826004 4.349983 2.493795 1.095233 13 H 3.158005 2.643406 3.825063 3.070515 1.098371 14 H 3.787655 2.602935 3.124524 3.053591 2.795391 15 H 3.695250 3.041403 2.457347 2.495283 3.492511 16 H 4.832764 4.738045 4.329690 2.485876 3.363262 17 H 5.061738 4.557294 4.813109 3.223166 2.877482 18 C 7.259354 6.716663 6.490612 5.106984 5.541976 19 H 8.169830 7.520432 7.255955 6.080468 6.562131 20 H 7.520432 6.965465 6.971667 5.407860 5.458673 21 H 7.255955 6.971667 6.530357 4.917312 5.653097 22 H 6.080468 5.407860 4.917312 4.257691 5.121651 23 C 6.562131 5.458673 5.653097 5.121651 5.088908 24 H 6.037055 4.747353 5.037002 4.974066 4.905764 25 H 6.791947 5.676582 6.139453 5.399511 4.950367 26 H 7.564343 6.427211 6.529446 6.098830 6.181217 11 12 13 14 15 11 H 0.000000 12 H 1.767978 0.000000 13 H 1.770786 1.771548 0.000000 14 H 3.791142 3.188365 2.606866 0.000000 15 H 4.322081 3.853675 3.792696 1.757244 0.000000 16 H 4.189072 2.951348 4.018119 3.068440 2.556857 17 H 3.894733 2.313842 3.115814 2.488372 3.068440 18 C 6.520814 4.974534 5.837995 4.327601 4.148031 19 H 7.564343 6.037055 6.791947 5.061738 4.832764 20 H 6.427211 4.747353 5.676582 4.557294 4.738045 21 H 6.529446 5.037002 6.139453 4.813109 4.329690 22 H 6.098830 4.974066 5.399511 3.223166 2.485876 23 C 6.181217 4.905764 4.950367 2.877482 3.363262 24 H 5.974155 4.960155 4.648203 2.313842 2.951348 25 H 6.040029 4.648203 4.687053 3.115814 4.018119 26 H 7.271857 5.974155 6.040029 3.894733 4.189072 16 17 18 19 20 16 H 0.000000 17 H 1.757244 0.000000 18 C 2.679924 2.776129 0.000000 19 H 3.695250 3.787655 1.096591 0.000000 20 H 3.041403 2.602935 1.098047 1.770598 0.000000 21 H 2.457347 3.124524 1.096650 1.772752 1.771427 22 H 2.495283 3.053591 2.145593 2.497126 3.070609 23 C 3.492511 2.795391 2.524898 2.764306 2.800549 24 H 3.853675 3.188365 3.492089 3.762371 3.826004 25 H 3.792696 2.606866 2.813701 3.158005 2.643406 26 H 4.322081 3.791142 2.742176 2.526187 3.106584 21 22 23 24 25 21 H 0.000000 22 H 2.497058 0.000000 23 C 3.488975 2.146732 0.000000 24 H 4.349983 2.493795 1.095233 0.000000 25 H 3.825063 3.070515 1.098371 1.771548 0.000000 26 H 3.753287 2.506796 1.096628 1.767978 1.770786 26 26 H 0.000000 Stoichiometry C8H18 Framework group C2[X(C8H18)] Deg. of freedom 37 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099242 1.985615 -0.308285 2 6 0 0.510464 0.573899 -0.189007 3 6 0 -0.510464 -0.573899 -0.189007 4 6 0 0.099242 -1.985615 -0.308285 5 6 0 -1.007392 -3.038442 -0.469762 6 1 0 -0.586344 -4.042614 -0.599644 7 1 0 -1.656889 -3.063356 0.415247 8 1 0 -1.639494 -2.823730 -1.339812 9 1 0 0.716394 -2.004685 -1.220414 10 6 0 1.007392 -2.336538 0.880456 11 1 0 1.415348 -3.349144 0.776564 12 1 0 1.853905 -1.647369 0.969884 13 1 0 0.445947 -2.300706 1.823808 14 1 0 -1.123631 -0.534278 0.722941 15 1 0 -1.205708 -0.425028 -1.028983 16 1 0 1.205708 0.425028 -1.028983 17 1 0 1.123631 0.534278 0.722941 18 6 0 1.007392 3.038442 -0.469762 19 1 0 0.586344 4.042614 -0.599644 20 1 0 1.656889 3.063356 0.415247 21 1 0 1.639494 2.823730 -1.339812 22 1 0 -0.716394 2.004685 -1.220414 23 6 0 -1.007392 2.336538 0.880456 24 1 0 -1.853905 1.647369 0.969884 25 1 0 -0.445947 2.300706 1.823808 26 1 0 -1.415348 3.349144 0.776564 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8534881 0.8152986 0.7709062 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) Virtual (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18319 -10.18319 -10.17248 -10.17227 -10.16814 Alpha occ. eigenvalues -- -10.16814 -10.16794 -10.16794 -0.81224 -0.78503 Alpha occ. eigenvalues -- -0.71112 -0.67684 -0.67563 -0.62414 -0.55458 Alpha occ. eigenvalues -- -0.54927 -0.46865 -0.44444 -0.43824 -0.43025 Alpha occ. eigenvalues -- -0.41542 -0.39151 -0.38914 -0.37807 -0.37623 Alpha occ. eigenvalues -- -0.35273 -0.34639 -0.34397 -0.32504 -0.31956 Alpha occ. eigenvalues -- -0.31079 -0.30708 -0.29683 Alpha virt. eigenvalues -- 0.08555 0.09642 0.11899 0.12201 0.14524 Alpha virt. eigenvalues -- 0.14769 0.15445 0.15453 0.16044 0.16953 Alpha virt. eigenvalues -- 0.17606 0.17684 0.18570 0.19095 0.20531 Alpha virt. eigenvalues -- 0.21488 0.21515 0.22654 0.24352 0.25193 Alpha virt. eigenvalues -- 0.25792 0.26519 0.27786 0.29184 0.30305 Alpha virt. eigenvalues -- 0.49777 0.50580 0.50846 0.52264 0.52308 Alpha virt. eigenvalues -- 0.52892 0.55856 0.57233 0.61117 0.62109 Alpha virt. eigenvalues -- 0.65526 0.66169 0.70836 0.71721 0.71988 Alpha virt. eigenvalues -- 0.73429 0.73803 0.76006 0.77039 0.83319 Alpha virt. eigenvalues -- 0.83790 0.86368 0.86920 0.87624 0.89055 Alpha virt. eigenvalues -- 0.89365 0.90016 0.90181 0.90901 0.91921 Alpha virt. eigenvalues -- 0.93045 0.93467 0.93619 0.96303 0.96438 Alpha virt. eigenvalues -- 0.96803 0.97485 0.98476 0.99982 1.02428 Alpha virt. eigenvalues -- 1.03250 1.09072 1.15086 1.23328 1.39768 Alpha virt. eigenvalues -- 1.42301 1.42506 1.45523 1.46311 1.48289 Alpha virt. eigenvalues -- 1.60207 1.61259 1.65273 1.70480 1.73319 Alpha virt. eigenvalues -- 1.79084 1.79120 1.84849 1.85889 1.88996 Alpha virt. eigenvalues -- 1.91050 1.92919 1.95993 2.00378 2.01928 Alpha virt. eigenvalues -- 2.02747 2.02810 2.07239 2.08042 2.11043 Alpha virt. eigenvalues -- 2.11216 2.16134 2.24052 2.25095 2.25957 Alpha virt. eigenvalues -- 2.26100 2.26459 2.31339 2.33143 2.40227 Alpha virt. eigenvalues -- 2.47949 2.49681 2.52769 2.52772 2.55745 Alpha virt. eigenvalues -- 2.67066 2.68545 2.73782 2.80454 2.84602 Alpha virt. eigenvalues -- 4.12136 4.19273 4.29036 4.29265 4.31476 Alpha virt. eigenvalues -- 4.44238 4.54833 4.62216 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.841249 0.386979 -0.031957 0.003186 -0.000106 0.000001 2 C 0.386979 5.025376 0.377205 -0.031957 0.003901 -0.000134 3 C -0.031957 0.377205 5.025376 0.386979 -0.047270 0.004703 4 C 0.003186 -0.031957 0.386979 4.841249 0.377949 -0.028270 5 C -0.000106 0.003901 -0.047270 0.377949 5.111425 0.367966 6 H 0.000001 -0.000134 0.004703 -0.028270 0.367966 0.582740 7 H 0.000000 0.000024 -0.006054 -0.033841 0.371496 -0.031979 8 H -0.000003 0.000010 -0.004168 -0.029895 0.369559 -0.030309 9 H -0.000038 -0.005572 -0.048891 0.378182 -0.045970 -0.003399 10 C 0.000201 -0.003878 -0.048596 0.380798 -0.054315 -0.003705 11 H -0.000001 0.000085 0.004941 -0.030011 -0.004473 0.004375 12 H -0.000057 0.002476 -0.004931 -0.028756 0.005109 -0.000043 13 H -0.000028 -0.000497 -0.005810 -0.035053 -0.005158 -0.000221 14 H -0.004426 -0.036270 0.364554 -0.037794 -0.003908 -0.000089 15 H -0.004234 -0.043263 0.368736 -0.037601 -0.004688 0.000009 16 H -0.037601 0.368736 -0.043263 -0.004234 0.000128 -0.000001 17 H -0.037794 0.364554 -0.036270 -0.004426 -0.000017 0.000003 18 C 0.377949 -0.047270 0.003901 -0.000106 0.000001 0.000000 19 H -0.028270 0.004703 -0.000134 0.000001 0.000000 0.000000 20 H -0.033841 -0.006054 0.000024 0.000000 0.000000 0.000000 21 H -0.029895 -0.004168 0.000010 -0.000003 0.000000 0.000000 22 H 0.378182 -0.048891 -0.005572 -0.000038 -0.000008 0.000000 23 C 0.380798 -0.048596 -0.003878 0.000201 0.000003 0.000000 24 H -0.028756 -0.004931 0.002476 -0.000057 0.000006 0.000000 25 H -0.035053 -0.005810 -0.000497 -0.000028 0.000000 0.000000 26 H -0.030011 0.004941 0.000085 -0.000001 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 -0.000003 -0.000038 0.000201 -0.000001 -0.000057 2 C 0.000024 0.000010 -0.005572 -0.003878 0.000085 0.002476 3 C -0.006054 -0.004168 -0.048891 -0.048596 0.004941 -0.004931 4 C -0.033841 -0.029895 0.378182 0.380798 -0.030011 -0.028756 5 C 0.371496 0.369559 -0.045970 -0.054315 -0.004473 0.005109 6 H -0.031979 -0.030309 -0.003399 -0.003705 0.004375 -0.000043 7 H 0.584855 -0.031682 0.005880 -0.005551 -0.000225 -0.000040 8 H -0.031682 0.581377 -0.003339 0.005302 -0.000017 -0.000185 9 H 0.005880 -0.003339 0.644429 -0.048660 -0.003206 -0.003427 10 C -0.005551 0.005302 -0.048660 5.112030 0.370088 0.370624 11 H -0.000225 -0.000017 -0.003206 0.370088 0.582510 -0.030456 12 H -0.000040 -0.000185 -0.003427 0.370624 -0.030456 0.573151 13 H 0.004846 -0.000049 0.005959 0.371242 -0.031929 -0.031726 14 H 0.005089 -0.000287 0.006576 -0.008092 -0.000043 -0.000005 15 H -0.000301 0.005293 -0.003816 0.005694 -0.000169 -0.000040 16 H 0.000011 -0.000001 0.006843 -0.000997 -0.000044 0.000740 17 H 0.000002 0.000000 -0.000215 0.002243 -0.000058 0.002397 18 C 0.000000 0.000000 -0.000008 0.000003 0.000000 0.000006 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 -0.000002 0.000000 -0.000003 21 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000001 22 H 0.000000 -0.000001 0.000005 0.000002 0.000000 -0.000001 23 C -0.000002 0.000000 0.000002 -0.000024 0.000000 0.000008 24 H -0.000003 0.000001 -0.000001 0.000008 0.000000 0.000001 25 H 0.000000 0.000000 0.000001 -0.000001 0.000000 -0.000004 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000028 -0.004426 -0.004234 -0.037601 -0.037794 0.377949 2 C -0.000497 -0.036270 -0.043263 0.368736 0.364554 -0.047270 3 C -0.005810 0.364554 0.368736 -0.043263 -0.036270 0.003901 4 C -0.035053 -0.037794 -0.037601 -0.004234 -0.004426 -0.000106 5 C -0.005158 -0.003908 -0.004688 0.000128 -0.000017 0.000001 6 H -0.000221 -0.000089 0.000009 -0.000001 0.000003 0.000000 7 H 0.004846 0.005089 -0.000301 0.000011 0.000002 0.000000 8 H -0.000049 -0.000287 0.005293 -0.000001 0.000000 0.000000 9 H 0.005959 0.006576 -0.003816 0.006843 -0.000215 -0.000008 10 C 0.371242 -0.008092 0.005694 -0.000997 0.002243 0.000003 11 H -0.031929 -0.000043 -0.000169 -0.000044 -0.000058 0.000000 12 H -0.031726 -0.000005 -0.000040 0.000740 0.002397 0.000006 13 H 0.585511 0.005711 -0.000010 0.000106 0.000386 0.000000 14 H 0.005711 0.616431 -0.039667 0.005866 -0.006039 -0.000017 15 H -0.000010 -0.039667 0.621959 -0.003720 0.005866 0.000128 16 H 0.000106 0.005866 -0.003720 0.621959 -0.039667 -0.004688 17 H 0.000386 -0.006039 0.005866 -0.039667 0.616431 -0.003908 18 C 0.000000 -0.000017 0.000128 -0.004688 -0.003908 5.111425 19 H 0.000000 0.000003 -0.000001 0.000009 -0.000089 0.367966 20 H 0.000000 0.000002 0.000011 -0.000301 0.005089 0.371496 21 H 0.000000 0.000000 -0.000001 0.005293 -0.000287 0.369559 22 H 0.000001 -0.000215 0.006843 -0.003816 0.006576 -0.045970 23 C -0.000001 0.002243 -0.000997 0.005694 -0.008092 -0.054315 24 H -0.000004 0.002397 0.000740 -0.000040 -0.000005 0.005109 25 H 0.000005 0.000386 0.000106 -0.000010 0.005711 -0.005158 26 H 0.000000 -0.000058 -0.000044 -0.000169 -0.000043 -0.004473 19 20 21 22 23 24 1 C -0.028270 -0.033841 -0.029895 0.378182 0.380798 -0.028756 2 C 0.004703 -0.006054 -0.004168 -0.048891 -0.048596 -0.004931 3 C -0.000134 0.000024 0.000010 -0.005572 -0.003878 0.002476 4 C 0.000001 0.000000 -0.000003 -0.000038 0.000201 -0.000057 5 C 0.000000 0.000000 0.000000 -0.000008 0.000003 0.000006 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 -0.000002 -0.000003 8 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000001 9 H 0.000000 0.000000 -0.000001 0.000005 0.000002 -0.000001 10 C 0.000000 -0.000002 0.000000 0.000002 -0.000024 0.000008 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 -0.000003 0.000001 -0.000001 0.000008 0.000001 13 H 0.000000 0.000000 0.000000 0.000001 -0.000001 -0.000004 14 H 0.000003 0.000002 0.000000 -0.000215 0.002243 0.002397 15 H -0.000001 0.000011 -0.000001 0.006843 -0.000997 0.000740 16 H 0.000009 -0.000301 0.005293 -0.003816 0.005694 -0.000040 17 H -0.000089 0.005089 -0.000287 0.006576 -0.008092 -0.000005 18 C 0.367966 0.371496 0.369559 -0.045970 -0.054315 0.005109 19 H 0.582740 -0.031979 -0.030309 -0.003399 -0.003705 -0.000043 20 H -0.031979 0.584855 -0.031682 0.005880 -0.005551 -0.000040 21 H -0.030309 -0.031682 0.581377 -0.003339 0.005302 -0.000185 22 H -0.003399 0.005880 -0.003339 0.644429 -0.048660 -0.003427 23 C -0.003705 -0.005551 0.005302 -0.048660 5.112030 0.370624 24 H -0.000043 -0.000040 -0.000185 -0.003427 0.370624 0.573151 25 H -0.000221 0.004846 -0.000049 0.005959 0.371242 -0.031726 26 H 0.004375 -0.000225 -0.000017 -0.003206 0.370088 -0.030456 25 26 1 C -0.035053 -0.030011 2 C -0.005810 0.004941 3 C -0.000497 0.000085 4 C -0.000028 -0.000001 5 C 0.000000 0.000000 6 H 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000001 0.000000 10 C -0.000001 0.000000 11 H 0.000000 0.000000 12 H -0.000004 0.000000 13 H 0.000005 0.000000 14 H 0.000386 -0.000058 15 H 0.000106 -0.000044 16 H -0.000010 -0.000169 17 H 0.005711 -0.000043 18 C -0.005158 -0.004473 19 H -0.000221 0.004375 20 H 0.004846 -0.000225 21 H -0.000049 -0.000017 22 H 0.005959 -0.003206 23 C 0.371242 0.370088 24 H -0.031726 -0.030456 25 H 0.585511 -0.031929 26 H -0.031929 0.582510 Mulliken charges: 1 1 C -0.066474 2 C -0.251701 3 C -0.251701 4 C -0.066474 5 C -0.441631 6 H 0.138354 7 H 0.137475 8 H 0.138393 9 H 0.118665 10 C -0.444413 11 H 0.138634 12 H 0.145158 13 H 0.136719 14 H 0.127654 15 H 0.123168 16 H 0.123168 17 H 0.127654 18 C -0.441631 19 H 0.138354 20 H 0.137475 21 H 0.138393 22 H 0.118665 23 C -0.444413 24 H 0.145158 25 H 0.136719 26 H 0.138634 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.052191 2 C -0.000879 3 C -0.000879 4 C 0.052191 5 C -0.027409 10 C -0.023902 18 C -0.027409 23 C -0.023902 Electronic spatial extent (au): = 1670.2915 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0987 Tot= 0.0987 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.1919 YY= -55.4584 ZZ= -54.5822 XY= -0.4099 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1144 YY= -0.3809 ZZ= 0.4953 XY= -0.4099 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.9892 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3334 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.9171 XYZ= 1.6928 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -340.2714 YYYY= -1756.8168 ZZZZ= -221.4041 XXXY= -40.1067 XXXZ= 0.0000 YYYX= -59.6846 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -357.3578 XXZZ= -91.6094 YYZZ= -335.0283 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.3083 N-N= 3.981144364948D+02 E-N=-1.524708255932D+03 KE= 3.124568224169D+02 Symmetry A KE= 1.576091601954D+02 Symmetry B KE= 1.548476622214D+02 B after Tr= 0.001135 0.001574 -0.000545 Rot= 1.000000 0.000006 0.000153 -0.000013 Ang= 0.02 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 H,5,B5,4,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 H,5,B7,4,A6,3,D5,0 H,4,B8,3,A7,2,D6,0 C,4,B9,3,A8,2,D7,0 H,10,B10,4,A9,3,D8,0 H,10,B11,4,A10,3,D9,0 H,10,B12,4,A11,3,D10,0 H,3,B13,2,A12,1,D11,0 H,3,B14,2,A13,1,D12,0 H,2,B15,1,A14,3,D13,0 H,2,B16,1,A15,3,D14,0 C,1,B17,2,A16,3,D15,0 H,18,B18,1,A17,2,D16,0 H,18,B19,1,A18,2,D17,0 H,18,B20,1,A19,2,D18,0 H,1,B21,2,A20,3,D19,0 C,1,B22,2,A21,3,D20,0 H,23,B23,1,A22,2,D21,0 H,23,B24,1,A23,2,D22,0 H,23,B25,1,A24,2,D23,0 Variables: B1=1.54237142 B2=1.53614265 B3=1.54237142 B4=1.5359547 B5=1.09659103 B6=1.09804698 B7=1.09664972 B8=1.10146239 B9=1.53655081 B10=1.09662832 B11=1.09523303 B12=1.0983709 B13=1.09963293 B14=1.10049355 B15=1.10049355 B16=1.09963293 B17=1.5359547 B18=1.09659103 B19=1.09804698 B20=1.09664972 B21=1.10146239 B22=1.53655081 B23=1.09523303 B24=1.0983709 B25=1.09662832 A1=114.90906041 A2=114.90906041 A3=110.53065727 A4=111.31526918 A5=110.91525078 A6=111.37600388 A7=107.54035128 A8=112.50999746 A9=110.94436481 A10=112.10302073 A11=110.78679394 A12=110.10051229 A13=108.58975892 A14=108.33222027 A15=108.5142095 A16=110.53065727 A17=111.31526918 A18=110.91525078 A19=111.37600388 A20=107.54035128 A21=112.50999746 A22=112.10302073 A23=110.78679394 A24=110.94436481 D1=170.217363 D2=-173.14307178 D3=177.52233064 D4=-62.74660416 D5=57.11202043 D6=-55.77729953 D7=62.76851243 D8=179.20920158 D9=-60.553766 D10=59.81815929 D11=-66.91105207 D12=48.7466833 D13=121.61075687 D14=-123.71783347 D15=-173.14307178 D16=177.52233064 D17=-62.74660416 D18=57.11202043 D19=-55.77729953 D20=62.76851243 D21=-60.553766 D22=59.81815929 D23=179.20920158 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C8H18\BESSELMAN\20-May-2019\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C8H18 2,5-dimethylhex ane\\0,1\C,-0.0044019071,-0.0128797045,-0.0067378251\C,0.0038487917,-0 .0040476263,1.5355862384\C,1.40053503,-0.0024449811,2.1751167202\C,1.4 176053648,0.2439520092,3.6975840346\C,2.8602606477,0.3947652032,4.2027 156538\H,2.885626246,0.6140299939,5.2768624937\H,3.4313153762,-0.52878 4904,4.0394402003\H,3.3835479948,1.2054597469,3.6815771613\H,0.8948787 867,1.1950273197,3.8858181307\C,0.685192905,-0.8571656101,4.4799524617 \H,0.7249699729,-0.664147965,5.5587275279\H,-0.3701860963,-0.931455730 6,4.1967713661\H,1.1490744081,-1.8366104597,4.3012897387\H,1.911327471 8,-0.9543315889,1.9697011953\H,2.0070139199,0.7780841069,1.6913360319\ H,-0.5405208607,0.8883920714,1.879532634\H,-0.57437463,-0.868475777,1. 8928175605\C,-1.4351173118,0.1579185771,-0.538751185\H,-1.4508791846,0 .1973388658,-1.6345200931\H,-2.0716111002,-0.6811918924,-0.2281445935\ H,-1.8940717003,1.0800907742,-0.1624535272\H,0.5857690338,0.8527202231 ,-0.3468178488\C,0.6401129916,-1.2793628146,-0.5912114819\H,1.68887950 02,-1.3831861994,-0.2931428544\H,0.1064783788,-2.178781402,-0.25550486 05\H,0.6080178677,-1.2654603158,-1.687281869\\Version=EM64L-G09RevD.01 \State=1-A\HF=-315.7115098\RMSD=6.148e-09\RMSF=1.296e-05\Dipole=0.0014 359,0.0386778,-0.0032329\Quadrupole=-0.3416835,0.366256,-0.0245726,0.0 029939,-0.2795049,-0.0224567\PG=C02 [X(C8H18)]\\@ SCIENCE SANS CONSCIENCE N'EST QUE RUINE DE L'AME. -- RABELAIS Job cpu time: 0 days 0 hours 5 minutes 9.5 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon May 20 20:17:03 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-13362/379070/Gau-677.chk" ------------------------ C8H18 2,5-dimethylhexane ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0038334335,-0.0129188064,-0.0069531428 C,0,0.0044172653,-0.0040867282,1.5353709207 C,0,1.4011035036,-0.002484083,2.1749014025 C,0,1.4181738383,0.2439129073,3.6973687169 C,0,2.8608291212,0.3947261013,4.2025003361 H,0,2.8861947195,0.613990892,5.276647176 H,0,3.4318838498,-0.5288240059,4.0392248826 H,0,3.3841164684,1.205420645,3.6813618436 H,0,0.8954472603,1.1949882178,3.885602813 C,0,0.6857613786,-0.857204712,4.479737144 H,0,0.7255384464,-0.6641870669,5.5585122102 H,0,-0.3696176228,-0.9314948325,4.1965560484 H,0,1.1496428817,-1.8366495616,4.301074421 H,0,1.9118959454,-0.9543706908,1.9694858776 H,0,2.0075823935,0.778045005,1.6911207142 H,0,-0.5399523871,0.8883529695,1.8793173163 H,0,-0.5738061564,-0.8685148789,1.8926022428 C,0,-1.4345488383,0.1578794752,-0.5389665027 H,0,-1.450310711,0.1972997639,-1.6347354108 H,0,-2.0710426266,-0.6812309943,-0.2283599112 H,0,-1.8935032267,1.0800516723,-0.1626688449 H,0,0.5863375073,0.8526811212,-0.3470331665 C,0,0.6406814652,-1.2794019165,-0.5914267996 H,0,1.6894479738,-1.3832253013,-0.2933581721 H,0,0.1070468524,-2.1788205039,-0.2557201782 H,0,0.6085863413,-1.2654994177,-1.6874971867 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5424 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.536 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.1015 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.5366 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5361 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.1005 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.0996 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5424 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0996 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.1005 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.536 calculate D2E/DX2 analytically ! ! R12 R(4,9) 1.1015 calculate D2E/DX2 analytically ! ! R13 R(4,10) 1.5366 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.0966 calculate D2E/DX2 analytically ! ! R15 R(5,7) 1.098 calculate D2E/DX2 analytically ! ! R16 R(5,8) 1.0966 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.0966 calculate D2E/DX2 analytically ! ! R18 R(10,12) 1.0952 calculate D2E/DX2 analytically ! ! R19 R(10,13) 1.0984 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.0966 calculate D2E/DX2 analytically ! ! R21 R(18,20) 1.098 calculate D2E/DX2 analytically ! ! R22 R(18,21) 1.0966 calculate D2E/DX2 analytically ! ! R23 R(23,24) 1.0952 calculate D2E/DX2 analytically ! ! R24 R(23,25) 1.0984 calculate D2E/DX2 analytically ! ! R25 R(23,26) 1.0966 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 110.5307 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 107.5404 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 112.51 calculate D2E/DX2 analytically ! ! A4 A(18,1,22) 107.7439 calculate D2E/DX2 analytically ! ! A5 A(18,1,23) 110.5251 calculate D2E/DX2 analytically ! ! A6 A(22,1,23) 107.7911 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.9091 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 108.3322 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 108.5142 calculate D2E/DX2 analytically ! ! A10 A(3,2,16) 108.5898 calculate D2E/DX2 analytically ! ! A11 A(3,2,17) 110.1005 calculate D2E/DX2 analytically ! ! A12 A(16,2,17) 106.0125 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 114.9091 calculate D2E/DX2 analytically ! ! A14 A(2,3,14) 110.1005 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 108.5898 calculate D2E/DX2 analytically ! ! A16 A(4,3,14) 108.5142 calculate D2E/DX2 analytically ! ! A17 A(4,3,15) 108.3322 calculate D2E/DX2 analytically ! ! A18 A(14,3,15) 106.0125 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 110.5307 calculate D2E/DX2 analytically ! ! A20 A(3,4,9) 107.5404 calculate D2E/DX2 analytically ! ! A21 A(3,4,10) 112.51 calculate D2E/DX2 analytically ! ! A22 A(5,4,9) 107.7439 calculate D2E/DX2 analytically ! ! A23 A(5,4,10) 110.5251 calculate D2E/DX2 analytically ! ! A24 A(9,4,10) 107.7911 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 111.3153 calculate D2E/DX2 analytically ! ! A26 A(4,5,7) 110.9153 calculate D2E/DX2 analytically ! ! A27 A(4,5,8) 111.376 calculate D2E/DX2 analytically ! ! A28 A(6,5,7) 107.5657 calculate D2E/DX2 analytically ! ! A29 A(6,5,8) 107.8564 calculate D2E/DX2 analytically ! ! A30 A(7,5,8) 107.6348 calculate D2E/DX2 analytically ! ! A31 A(4,10,11) 110.9444 calculate D2E/DX2 analytically ! ! A32 A(4,10,12) 112.103 calculate D2E/DX2 analytically ! ! A33 A(4,10,13) 110.7868 calculate D2E/DX2 analytically ! ! A34 A(11,10,12) 107.5321 calculate D2E/DX2 analytically ! ! A35 A(11,10,13) 107.5566 calculate D2E/DX2 analytically ! ! A36 A(12,10,13) 107.7235 calculate D2E/DX2 analytically ! ! A37 A(1,18,19) 111.3153 calculate D2E/DX2 analytically ! ! A38 A(1,18,20) 110.9153 calculate D2E/DX2 analytically ! ! A39 A(1,18,21) 111.376 calculate D2E/DX2 analytically ! ! A40 A(19,18,20) 107.5657 calculate D2E/DX2 analytically ! ! A41 A(19,18,21) 107.8564 calculate D2E/DX2 analytically ! ! A42 A(20,18,21) 107.6348 calculate D2E/DX2 analytically ! ! A43 A(1,23,24) 112.103 calculate D2E/DX2 analytically ! ! A44 A(1,23,25) 110.7868 calculate D2E/DX2 analytically ! ! A45 A(1,23,26) 110.9444 calculate D2E/DX2 analytically ! ! A46 A(24,23,25) 107.7235 calculate D2E/DX2 analytically ! ! A47 A(24,23,26) 107.5321 calculate D2E/DX2 analytically ! ! A48 A(25,23,26) 107.5566 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) -173.1431 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,16) -51.5323 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,17) 63.1391 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,3) -55.7773 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,16) 65.8335 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,17) -179.4951 calculate D2E/DX2 analytically ! ! D7 D(23,1,2,3) 62.7685 calculate D2E/DX2 analytically ! ! D8 D(23,1,2,16) -175.6207 calculate D2E/DX2 analytically ! ! D9 D(23,1,2,17) -60.9493 calculate D2E/DX2 analytically ! ! D10 D(2,1,18,19) 177.5223 calculate D2E/DX2 analytically ! ! D11 D(2,1,18,20) -62.7466 calculate D2E/DX2 analytically ! ! D12 D(2,1,18,21) 57.112 calculate D2E/DX2 analytically ! ! D13 D(22,1,18,19) 60.282 calculate D2E/DX2 analytically ! ! D14 D(22,1,18,20) -179.987 calculate D2E/DX2 analytically ! ! D15 D(22,1,18,21) -60.1284 calculate D2E/DX2 analytically ! ! D16 D(23,1,18,19) -57.2571 calculate D2E/DX2 analytically ! ! D17 D(23,1,18,20) 62.474 calculate D2E/DX2 analytically ! ! D18 D(23,1,18,21) -177.6674 calculate D2E/DX2 analytically ! ! D19 D(2,1,23,24) -60.5538 calculate D2E/DX2 analytically ! ! D20 D(2,1,23,25) 59.8182 calculate D2E/DX2 analytically ! ! D21 D(2,1,23,26) 179.2092 calculate D2E/DX2 analytically ! ! D22 D(18,1,23,24) 175.3547 calculate D2E/DX2 analytically ! ! D23 D(18,1,23,25) -64.2733 calculate D2E/DX2 analytically ! ! D24 D(18,1,23,26) 55.1177 calculate D2E/DX2 analytically ! ! D25 D(22,1,23,24) 57.8448 calculate D2E/DX2 analytically ! ! D26 D(22,1,23,25) 178.2167 calculate D2E/DX2 analytically ! ! D27 D(22,1,23,26) -62.3923 calculate D2E/DX2 analytically ! ! D28 D(1,2,3,4) 170.2174 calculate D2E/DX2 analytically ! ! D29 D(1,2,3,14) -66.9111 calculate D2E/DX2 analytically ! ! D30 D(1,2,3,15) 48.7467 calculate D2E/DX2 analytically ! ! D31 D(16,2,3,4) 48.7467 calculate D2E/DX2 analytically ! ! D32 D(16,2,3,14) 171.6183 calculate D2E/DX2 analytically ! ! D33 D(16,2,3,15) -72.724 calculate D2E/DX2 analytically ! ! D34 D(17,2,3,4) -66.9111 calculate D2E/DX2 analytically ! ! D35 D(17,2,3,14) 55.9605 calculate D2E/DX2 analytically ! ! D36 D(17,2,3,15) 171.6183 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,5) -173.1431 calculate D2E/DX2 analytically ! ! D38 D(2,3,4,9) -55.7773 calculate D2E/DX2 analytically ! ! D39 D(2,3,4,10) 62.7685 calculate D2E/DX2 analytically ! ! D40 D(14,3,4,5) 63.1391 calculate D2E/DX2 analytically ! ! D41 D(14,3,4,9) -179.4951 calculate D2E/DX2 analytically ! ! D42 D(14,3,4,10) -60.9493 calculate D2E/DX2 analytically ! ! D43 D(15,3,4,5) -51.5323 calculate D2E/DX2 analytically ! ! D44 D(15,3,4,9) 65.8335 calculate D2E/DX2 analytically ! ! D45 D(15,3,4,10) -175.6207 calculate D2E/DX2 analytically ! ! D46 D(3,4,5,6) 177.5223 calculate D2E/DX2 analytically ! ! D47 D(3,4,5,7) -62.7466 calculate D2E/DX2 analytically ! ! D48 D(3,4,5,8) 57.112 calculate D2E/DX2 analytically ! ! D49 D(9,4,5,6) 60.282 calculate D2E/DX2 analytically ! ! D50 D(9,4,5,7) -179.987 calculate D2E/DX2 analytically ! ! D51 D(9,4,5,8) -60.1284 calculate D2E/DX2 analytically ! ! D52 D(10,4,5,6) -57.2571 calculate D2E/DX2 analytically ! ! D53 D(10,4,5,7) 62.474 calculate D2E/DX2 analytically ! ! D54 D(10,4,5,8) -177.6674 calculate D2E/DX2 analytically ! ! D55 D(3,4,10,11) 179.2092 calculate D2E/DX2 analytically ! ! D56 D(3,4,10,12) -60.5538 calculate D2E/DX2 analytically ! ! D57 D(3,4,10,13) 59.8182 calculate D2E/DX2 analytically ! ! D58 D(5,4,10,11) 55.1177 calculate D2E/DX2 analytically ! ! D59 D(5,4,10,12) 175.3547 calculate D2E/DX2 analytically ! ! D60 D(5,4,10,13) -64.2733 calculate D2E/DX2 analytically ! ! D61 D(9,4,10,11) -62.3923 calculate D2E/DX2 analytically ! ! D62 D(9,4,10,12) 57.8448 calculate D2E/DX2 analytically ! ! D63 D(9,4,10,13) 178.2167 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 -0.003833 -0.012919 -0.006953 2 6 0 0.004417 -0.004087 1.535371 3 6 0 1.401104 -0.002484 2.174901 4 6 0 1.418174 0.243913 3.697369 5 6 0 2.860829 0.394726 4.202500 6 1 0 2.886195 0.613991 5.276647 7 1 0 3.431884 -0.528824 4.039225 8 1 0 3.384116 1.205421 3.681362 9 1 0 0.895447 1.194988 3.885603 10 6 0 0.685761 -0.857205 4.479737 11 1 0 0.725538 -0.664187 5.558512 12 1 0 -0.369618 -0.931495 4.196556 13 1 0 1.149643 -1.836650 4.301074 14 1 0 1.911896 -0.954371 1.969486 15 1 0 2.007582 0.778045 1.691121 16 1 0 -0.539952 0.888353 1.879317 17 1 0 -0.573806 -0.868515 1.892602 18 6 0 -1.434549 0.157879 -0.538967 19 1 0 -1.450311 0.197300 -1.634735 20 1 0 -2.071043 -0.681231 -0.228360 21 1 0 -1.893503 1.080052 -0.162669 22 1 0 0.586338 0.852681 -0.347033 23 6 0 0.640681 -1.279402 -0.591427 24 1 0 1.689448 -1.383225 -0.293358 25 1 0 0.107047 -2.178821 -0.255720 26 1 0 0.608586 -1.265499 -1.687497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542371 0.000000 3 C 2.595081 1.536143 0.000000 4 C 3.976188 2.595081 1.542371 0.000000 5 C 5.108029 3.928323 2.529769 1.535955 0.000000 6 H 6.054891 4.762752 3.493761 2.187730 1.096591 7 H 5.333092 4.276934 2.806565 2.183808 1.098047 8 H 5.154243 4.182171 2.767815 2.188535 1.096650 9 H 4.173696 2.784835 2.148518 1.101462 2.145593 10 C 4.617223 3.140276 2.560182 1.536551 2.524898 11 H 5.650711 4.140219 3.513269 2.183631 2.742176 12 H 4.318225 2.842867 2.843519 2.197037 3.492089 13 H 4.818257 3.509835 2.819221 2.182959 2.813701 14 H 2.909065 2.174849 1.099633 2.159913 2.776129 15 H 2.748613 2.156075 1.100494 2.158178 2.679924 16 H 2.158178 1.100494 2.156075 2.748613 4.148031 17 H 2.159913 1.099633 2.174849 2.909065 4.327601 18 C 1.535955 2.529769 3.928323 5.108029 6.402177 19 H 2.187730 3.493761 4.762752 6.054891 7.259354 20 H 2.183808 2.806565 4.276934 5.333092 6.716663 21 H 2.188535 2.767815 4.182171 5.154243 6.490612 22 H 1.101462 2.148518 2.784835 4.173696 5.106984 23 C 1.536551 2.560182 3.140276 4.617223 5.541976 24 H 2.197037 2.843519 2.842867 4.318225 4.974534 25 H 2.182959 2.819221 3.509835 4.818257 5.837995 26 H 2.183631 3.513269 4.140219 5.650711 6.520814 6 7 8 9 10 6 H 0.000000 7 H 1.770598 0.000000 8 H 1.772752 1.771427 0.000000 9 H 2.497126 3.070609 2.497058 0.000000 10 C 2.764306 2.800549 3.488975 2.146732 0.000000 11 H 2.526187 3.106584 3.753287 2.506796 1.096628 12 H 3.762371 3.826004 4.349983 2.493795 1.095233 13 H 3.158005 2.643406 3.825063 3.070515 1.098371 14 H 3.787655 2.602935 3.124524 3.053591 2.795391 15 H 3.695250 3.041403 2.457347 2.495283 3.492511 16 H 4.832764 4.738045 4.329690 2.485876 3.363262 17 H 5.061738 4.557294 4.813109 3.223166 2.877482 18 C 7.259354 6.716663 6.490612 5.106984 5.541976 19 H 8.169830 7.520432 7.255955 6.080468 6.562131 20 H 7.520432 6.965465 6.971667 5.407860 5.458673 21 H 7.255955 6.971667 6.530357 4.917312 5.653097 22 H 6.080468 5.407860 4.917312 4.257691 5.121651 23 C 6.562131 5.458673 5.653097 5.121651 5.088908 24 H 6.037055 4.747353 5.037002 4.974066 4.905764 25 H 6.791947 5.676582 6.139453 5.399511 4.950367 26 H 7.564343 6.427211 6.529446 6.098830 6.181217 11 12 13 14 15 11 H 0.000000 12 H 1.767978 0.000000 13 H 1.770786 1.771548 0.000000 14 H 3.791142 3.188365 2.606866 0.000000 15 H 4.322081 3.853675 3.792696 1.757244 0.000000 16 H 4.189072 2.951348 4.018119 3.068440 2.556857 17 H 3.894733 2.313842 3.115814 2.488372 3.068440 18 C 6.520814 4.974534 5.837995 4.327601 4.148031 19 H 7.564343 6.037055 6.791947 5.061738 4.832764 20 H 6.427211 4.747353 5.676582 4.557294 4.738045 21 H 6.529446 5.037002 6.139453 4.813109 4.329690 22 H 6.098830 4.974066 5.399511 3.223166 2.485876 23 C 6.181217 4.905764 4.950367 2.877482 3.363262 24 H 5.974155 4.960155 4.648203 2.313842 2.951348 25 H 6.040029 4.648203 4.687053 3.115814 4.018119 26 H 7.271857 5.974155 6.040029 3.894733 4.189072 16 17 18 19 20 16 H 0.000000 17 H 1.757244 0.000000 18 C 2.679924 2.776129 0.000000 19 H 3.695250 3.787655 1.096591 0.000000 20 H 3.041403 2.602935 1.098047 1.770598 0.000000 21 H 2.457347 3.124524 1.096650 1.772752 1.771427 22 H 2.495283 3.053591 2.145593 2.497126 3.070609 23 C 3.492511 2.795391 2.524898 2.764306 2.800549 24 H 3.853675 3.188365 3.492089 3.762371 3.826004 25 H 3.792696 2.606866 2.813701 3.158005 2.643406 26 H 4.322081 3.791142 2.742176 2.526187 3.106584 21 22 23 24 25 21 H 0.000000 22 H 2.497058 0.000000 23 C 3.488975 2.146732 0.000000 24 H 4.349983 2.493795 1.095233 0.000000 25 H 3.825063 3.070515 1.098371 1.771548 0.000000 26 H 3.753287 2.506796 1.096628 1.767978 1.770786 26 26 H 0.000000 Stoichiometry C8H18 Framework group C2[X(C8H18)] Deg. of freedom 37 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099242 1.985615 -0.308285 2 6 0 0.510464 0.573899 -0.189007 3 6 0 -0.510464 -0.573899 -0.189007 4 6 0 0.099242 -1.985615 -0.308285 5 6 0 -1.007392 -3.038442 -0.469762 6 1 0 -0.586344 -4.042614 -0.599644 7 1 0 -1.656889 -3.063356 0.415247 8 1 0 -1.639494 -2.823730 -1.339812 9 1 0 0.716394 -2.004685 -1.220414 10 6 0 1.007392 -2.336538 0.880456 11 1 0 1.415348 -3.349144 0.776564 12 1 0 1.853905 -1.647369 0.969884 13 1 0 0.445947 -2.300706 1.823808 14 1 0 -1.123631 -0.534278 0.722941 15 1 0 -1.205708 -0.425028 -1.028983 16 1 0 1.205708 0.425028 -1.028983 17 1 0 1.123631 0.534278 0.722941 18 6 0 1.007392 3.038442 -0.469762 19 1 0 0.586344 4.042614 -0.599644 20 1 0 1.656889 3.063356 0.415247 21 1 0 1.639494 2.823730 -1.339812 22 1 0 -0.716394 2.004685 -1.220414 23 6 0 -1.007392 2.336538 0.880456 24 1 0 -1.853905 1.647369 0.969884 25 1 0 -0.445947 2.300706 1.823808 26 1 0 -1.415348 3.349144 0.776564 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8534881 0.8152986 0.7709062 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted cartesian basis functions of B symmetry. There are 78 symmetry adapted basis functions of A symmetry. There are 78 symmetry adapted basis functions of B symmetry. 156 basis functions, 296 primitive gaussians, 156 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 398.1144364948 Hartrees. NAtoms= 26 NActive= 26 NUniq= 13 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 156 RedAO= T EigKep= 2.23D-03 NBF= 78 78 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 78 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379070/Gau-677.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) Virtual (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=112607764. 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) = -315.711509763 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 156 NBasis= 156 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 156 NOA= 33 NOB= 33 NVA= 123 NVB= 123 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 27 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=112520778. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 42. 42 vectors produced by pass 0 Test12= 9.66D-15 2.38D-09 XBig12= 5.18D+01 2.39D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 9.66D-15 2.38D-09 XBig12= 2.77D+00 2.74D-01. 42 vectors produced by pass 2 Test12= 9.66D-15 2.38D-09 XBig12= 3.64D-02 1.76D-02. 42 vectors produced by pass 3 Test12= 9.66D-15 2.38D-09 XBig12= 4.41D-04 2.40D-03. 42 vectors produced by pass 4 Test12= 9.66D-15 2.38D-09 XBig12= 1.11D-06 1.18D-04. 27 vectors produced by pass 5 Test12= 9.66D-15 2.38D-09 XBig12= 1.38D-09 3.59D-06. 8 vectors produced by pass 6 Test12= 9.66D-15 2.38D-09 XBig12= 1.01D-12 1.19D-07. 3 vectors produced by pass 7 Test12= 9.66D-15 2.38D-09 XBig12= 1.20D-15 4.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.84D-15 Solved reduced A of dimension 248 with 42 vectors. Isotropic polarizability for W= 0.000000 86.31 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 (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) Virtual (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18319 -10.18319 -10.17248 -10.17227 -10.16814 Alpha occ. eigenvalues -- -10.16814 -10.16794 -10.16794 -0.81224 -0.78503 Alpha occ. eigenvalues -- -0.71112 -0.67684 -0.67563 -0.62414 -0.55458 Alpha occ. eigenvalues -- -0.54927 -0.46865 -0.44444 -0.43824 -0.43025 Alpha occ. eigenvalues -- -0.41542 -0.39151 -0.38914 -0.37807 -0.37623 Alpha occ. eigenvalues -- -0.35273 -0.34639 -0.34397 -0.32504 -0.31956 Alpha occ. eigenvalues -- -0.31079 -0.30708 -0.29683 Alpha virt. eigenvalues -- 0.08555 0.09642 0.11899 0.12201 0.14524 Alpha virt. eigenvalues -- 0.14769 0.15445 0.15453 0.16044 0.16953 Alpha virt. eigenvalues -- 0.17606 0.17684 0.18570 0.19095 0.20531 Alpha virt. eigenvalues -- 0.21488 0.21515 0.22654 0.24352 0.25193 Alpha virt. eigenvalues -- 0.25792 0.26519 0.27786 0.29184 0.30305 Alpha virt. eigenvalues -- 0.49777 0.50580 0.50846 0.52264 0.52308 Alpha virt. eigenvalues -- 0.52892 0.55856 0.57233 0.61117 0.62109 Alpha virt. eigenvalues -- 0.65526 0.66169 0.70836 0.71721 0.71988 Alpha virt. eigenvalues -- 0.73429 0.73803 0.76006 0.77039 0.83319 Alpha virt. eigenvalues -- 0.83790 0.86368 0.86920 0.87624 0.89055 Alpha virt. eigenvalues -- 0.89365 0.90016 0.90181 0.90901 0.91921 Alpha virt. eigenvalues -- 0.93045 0.93467 0.93619 0.96303 0.96438 Alpha virt. eigenvalues -- 0.96803 0.97485 0.98476 0.99982 1.02428 Alpha virt. eigenvalues -- 1.03250 1.09072 1.15086 1.23328 1.39768 Alpha virt. eigenvalues -- 1.42301 1.42506 1.45523 1.46311 1.48289 Alpha virt. eigenvalues -- 1.60207 1.61259 1.65273 1.70480 1.73319 Alpha virt. eigenvalues -- 1.79084 1.79120 1.84849 1.85889 1.88996 Alpha virt. eigenvalues -- 1.91050 1.92919 1.95993 2.00378 2.01928 Alpha virt. eigenvalues -- 2.02747 2.02810 2.07239 2.08042 2.11043 Alpha virt. eigenvalues -- 2.11216 2.16134 2.24052 2.25095 2.25957 Alpha virt. eigenvalues -- 2.26100 2.26459 2.31339 2.33143 2.40227 Alpha virt. eigenvalues -- 2.47949 2.49681 2.52769 2.52772 2.55745 Alpha virt. eigenvalues -- 2.67066 2.68545 2.73782 2.80454 2.84602 Alpha virt. eigenvalues -- 4.12136 4.19273 4.29036 4.29265 4.31476 Alpha virt. eigenvalues -- 4.44238 4.54833 4.62216 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.841249 0.386979 -0.031957 0.003186 -0.000106 0.000001 2 C 0.386979 5.025376 0.377205 -0.031957 0.003901 -0.000134 3 C -0.031957 0.377205 5.025376 0.386979 -0.047270 0.004703 4 C 0.003186 -0.031957 0.386979 4.841249 0.377949 -0.028270 5 C -0.000106 0.003901 -0.047270 0.377949 5.111425 0.367966 6 H 0.000001 -0.000134 0.004703 -0.028270 0.367966 0.582739 7 H 0.000000 0.000024 -0.006054 -0.033841 0.371496 -0.031979 8 H -0.000003 0.000010 -0.004168 -0.029895 0.369559 -0.030309 9 H -0.000038 -0.005572 -0.048891 0.378182 -0.045970 -0.003399 10 C 0.000201 -0.003878 -0.048596 0.380798 -0.054315 -0.003705 11 H -0.000001 0.000085 0.004941 -0.030011 -0.004473 0.004375 12 H -0.000057 0.002476 -0.004931 -0.028756 0.005109 -0.000043 13 H -0.000028 -0.000497 -0.005810 -0.035053 -0.005158 -0.000221 14 H -0.004426 -0.036270 0.364554 -0.037794 -0.003908 -0.000089 15 H -0.004234 -0.043263 0.368736 -0.037601 -0.004688 0.000009 16 H -0.037601 0.368736 -0.043263 -0.004234 0.000128 -0.000001 17 H -0.037794 0.364554 -0.036270 -0.004426 -0.000017 0.000003 18 C 0.377949 -0.047270 0.003901 -0.000106 0.000001 0.000000 19 H -0.028270 0.004703 -0.000134 0.000001 0.000000 0.000000 20 H -0.033841 -0.006054 0.000024 0.000000 0.000000 0.000000 21 H -0.029895 -0.004168 0.000010 -0.000003 0.000000 0.000000 22 H 0.378182 -0.048891 -0.005572 -0.000038 -0.000008 0.000000 23 C 0.380798 -0.048596 -0.003878 0.000201 0.000003 0.000000 24 H -0.028756 -0.004931 0.002476 -0.000057 0.000006 0.000000 25 H -0.035053 -0.005810 -0.000497 -0.000028 0.000000 0.000000 26 H -0.030011 0.004941 0.000085 -0.000001 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 -0.000003 -0.000038 0.000201 -0.000001 -0.000057 2 C 0.000024 0.000010 -0.005572 -0.003878 0.000085 0.002476 3 C -0.006054 -0.004168 -0.048891 -0.048596 0.004941 -0.004931 4 C -0.033841 -0.029895 0.378182 0.380798 -0.030011 -0.028756 5 C 0.371496 0.369559 -0.045970 -0.054315 -0.004473 0.005109 6 H -0.031979 -0.030309 -0.003399 -0.003705 0.004375 -0.000043 7 H 0.584855 -0.031682 0.005880 -0.005551 -0.000225 -0.000040 8 H -0.031682 0.581377 -0.003339 0.005302 -0.000017 -0.000185 9 H 0.005880 -0.003339 0.644429 -0.048660 -0.003206 -0.003427 10 C -0.005551 0.005302 -0.048660 5.112030 0.370088 0.370624 11 H -0.000225 -0.000017 -0.003206 0.370088 0.582510 -0.030456 12 H -0.000040 -0.000185 -0.003427 0.370624 -0.030456 0.573151 13 H 0.004846 -0.000049 0.005959 0.371242 -0.031929 -0.031726 14 H 0.005089 -0.000287 0.006576 -0.008092 -0.000043 -0.000005 15 H -0.000301 0.005293 -0.003816 0.005694 -0.000169 -0.000040 16 H 0.000011 -0.000001 0.006843 -0.000997 -0.000044 0.000740 17 H 0.000002 0.000000 -0.000215 0.002243 -0.000058 0.002397 18 C 0.000000 0.000000 -0.000008 0.000003 0.000000 0.000006 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 -0.000002 0.000000 -0.000003 21 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000001 22 H 0.000000 -0.000001 0.000005 0.000002 0.000000 -0.000001 23 C -0.000002 0.000000 0.000002 -0.000024 0.000000 0.000008 24 H -0.000003 0.000001 -0.000001 0.000008 0.000000 0.000001 25 H 0.000000 0.000000 0.000001 -0.000001 0.000000 -0.000004 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000028 -0.004426 -0.004234 -0.037601 -0.037794 0.377949 2 C -0.000497 -0.036270 -0.043263 0.368736 0.364554 -0.047270 3 C -0.005810 0.364554 0.368736 -0.043263 -0.036270 0.003901 4 C -0.035053 -0.037794 -0.037601 -0.004234 -0.004426 -0.000106 5 C -0.005158 -0.003908 -0.004688 0.000128 -0.000017 0.000001 6 H -0.000221 -0.000089 0.000009 -0.000001 0.000003 0.000000 7 H 0.004846 0.005089 -0.000301 0.000011 0.000002 0.000000 8 H -0.000049 -0.000287 0.005293 -0.000001 0.000000 0.000000 9 H 0.005959 0.006576 -0.003816 0.006843 -0.000215 -0.000008 10 C 0.371242 -0.008092 0.005694 -0.000997 0.002243 0.000003 11 H -0.031929 -0.000043 -0.000169 -0.000044 -0.000058 0.000000 12 H -0.031726 -0.000005 -0.000040 0.000740 0.002397 0.000006 13 H 0.585511 0.005711 -0.000010 0.000106 0.000386 0.000000 14 H 0.005711 0.616431 -0.039667 0.005866 -0.006039 -0.000017 15 H -0.000010 -0.039667 0.621959 -0.003720 0.005866 0.000128 16 H 0.000106 0.005866 -0.003720 0.621959 -0.039667 -0.004688 17 H 0.000386 -0.006039 0.005866 -0.039667 0.616431 -0.003908 18 C 0.000000 -0.000017 0.000128 -0.004688 -0.003908 5.111425 19 H 0.000000 0.000003 -0.000001 0.000009 -0.000089 0.367966 20 H 0.000000 0.000002 0.000011 -0.000301 0.005089 0.371496 21 H 0.000000 0.000000 -0.000001 0.005293 -0.000287 0.369559 22 H 0.000001 -0.000215 0.006843 -0.003816 0.006576 -0.045970 23 C -0.000001 0.002243 -0.000997 0.005694 -0.008092 -0.054315 24 H -0.000004 0.002397 0.000740 -0.000040 -0.000005 0.005109 25 H 0.000005 0.000386 0.000106 -0.000010 0.005711 -0.005158 26 H 0.000000 -0.000058 -0.000044 -0.000169 -0.000043 -0.004473 19 20 21 22 23 24 1 C -0.028270 -0.033841 -0.029895 0.378182 0.380798 -0.028756 2 C 0.004703 -0.006054 -0.004168 -0.048891 -0.048596 -0.004931 3 C -0.000134 0.000024 0.000010 -0.005572 -0.003878 0.002476 4 C 0.000001 0.000000 -0.000003 -0.000038 0.000201 -0.000057 5 C 0.000000 0.000000 0.000000 -0.000008 0.000003 0.000006 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 -0.000002 -0.000003 8 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000001 9 H 0.000000 0.000000 -0.000001 0.000005 0.000002 -0.000001 10 C 0.000000 -0.000002 0.000000 0.000002 -0.000024 0.000008 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 -0.000003 0.000001 -0.000001 0.000008 0.000001 13 H 0.000000 0.000000 0.000000 0.000001 -0.000001 -0.000004 14 H 0.000003 0.000002 0.000000 -0.000215 0.002243 0.002397 15 H -0.000001 0.000011 -0.000001 0.006843 -0.000997 0.000740 16 H 0.000009 -0.000301 0.005293 -0.003816 0.005694 -0.000040 17 H -0.000089 0.005089 -0.000287 0.006576 -0.008092 -0.000005 18 C 0.367966 0.371496 0.369559 -0.045970 -0.054315 0.005109 19 H 0.582739 -0.031979 -0.030309 -0.003399 -0.003705 -0.000043 20 H -0.031979 0.584855 -0.031682 0.005880 -0.005551 -0.000040 21 H -0.030309 -0.031682 0.581377 -0.003339 0.005302 -0.000185 22 H -0.003399 0.005880 -0.003339 0.644429 -0.048660 -0.003427 23 C -0.003705 -0.005551 0.005302 -0.048660 5.112030 0.370624 24 H -0.000043 -0.000040 -0.000185 -0.003427 0.370624 0.573151 25 H -0.000221 0.004846 -0.000049 0.005959 0.371242 -0.031726 26 H 0.004375 -0.000225 -0.000017 -0.003206 0.370088 -0.030456 25 26 1 C -0.035053 -0.030011 2 C -0.005810 0.004941 3 C -0.000497 0.000085 4 C -0.000028 -0.000001 5 C 0.000000 0.000000 6 H 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000001 0.000000 10 C -0.000001 0.000000 11 H 0.000000 0.000000 12 H -0.000004 0.000000 13 H 0.000005 0.000000 14 H 0.000386 -0.000058 15 H 0.000106 -0.000044 16 H -0.000010 -0.000169 17 H 0.005711 -0.000043 18 C -0.005158 -0.004473 19 H -0.000221 0.004375 20 H 0.004846 -0.000225 21 H -0.000049 -0.000017 22 H 0.005959 -0.003206 23 C 0.371242 0.370088 24 H -0.031726 -0.030456 25 H 0.585511 -0.031929 26 H -0.031929 0.582510 Mulliken charges: 1 1 C -0.066474 2 C -0.251701 3 C -0.251701 4 C -0.066474 5 C -0.441631 6 H 0.138354 7 H 0.137475 8 H 0.138393 9 H 0.118665 10 C -0.444413 11 H 0.138634 12 H 0.145158 13 H 0.136719 14 H 0.127654 15 H 0.123168 16 H 0.123168 17 H 0.127654 18 C -0.441631 19 H 0.138354 20 H 0.137475 21 H 0.138393 22 H 0.118665 23 C -0.444413 24 H 0.145158 25 H 0.136719 26 H 0.138634 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.052191 2 C -0.000879 3 C -0.000879 4 C 0.052191 5 C -0.027409 10 C -0.023903 18 C -0.027409 23 C -0.023903 APT charges: 1 1 C 0.155785 2 C 0.086601 3 C 0.086601 4 C 0.155785 5 C 0.070476 6 H -0.043378 7 H -0.026728 8 H -0.031676 9 H -0.081858 10 C 0.056358 11 H -0.035764 12 H -0.023239 13 H -0.025494 14 H -0.044318 15 H -0.056766 16 H -0.056766 17 H -0.044318 18 C 0.070476 19 H -0.043378 20 H -0.026728 21 H -0.031676 22 H -0.081858 23 C 0.056358 24 H -0.023239 25 H -0.025494 26 H -0.035764 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073927 2 C -0.014483 3 C -0.014483 4 C 0.073927 5 C -0.031306 10 C -0.028138 18 C -0.031306 23 C -0.028138 Electronic spatial extent (au): = 1670.2915 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0987 Tot= 0.0987 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.1919 YY= -55.4584 ZZ= -54.5822 XY= -0.4099 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1144 YY= -0.3809 ZZ= 0.4953 XY= -0.4099 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.9893 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3334 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.9171 XYZ= 1.6928 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -340.2714 YYYY= -1756.8168 ZZZZ= -221.4041 XXXY= -40.1067 XXXZ= 0.0000 YYYX= -59.6846 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -357.3578 XXZZ= -91.6094 YYZZ= -335.0283 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.3083 N-N= 3.981144364948D+02 E-N=-1.524708256702D+03 KE= 3.124568226590D+02 Symmetry A KE= 1.576091602987D+02 Symmetry B KE= 1.548476623604D+02 Exact polarizability: 80.979 1.318 100.076 0.000 0.000 77.883 Approx polarizability: 113.013 -0.750 115.452 0.000 0.000 114.333 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.5947 -0.0005 0.0008 0.0008 5.8811 9.3289 Low frequencies --- 41.7567 80.2178 121.7977 Diagonal vibrational polarizability: 1.0052568 1.2350712 1.1293639 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 B Frequencies -- 41.7387 80.2140 121.7963 Red. masses -- 2.4102 2.5162 2.5941 Frc consts -- 0.0025 0.0095 0.0227 IR Inten -- 0.0009 0.0007 0.0096 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.03 -0.01 -0.01 0.01 0.02 -0.01 -0.04 2 6 0.01 -0.01 0.06 0.00 0.00 0.18 0.12 0.03 -0.10 3 6 -0.01 0.01 0.06 0.00 0.00 0.18 0.12 0.03 0.10 4 6 -0.04 0.00 -0.03 0.01 0.01 0.01 0.02 -0.01 0.04 5 6 -0.06 0.01 0.12 0.03 0.02 -0.14 -0.09 0.11 -0.01 6 1 -0.09 0.01 0.03 0.04 0.04 -0.25 -0.20 0.06 0.02 7 1 0.07 -0.01 0.21 0.01 -0.09 -0.16 -0.14 0.20 -0.04 8 1 -0.19 0.04 0.22 0.04 0.12 -0.13 -0.02 0.18 -0.04 9 1 -0.16 0.01 -0.11 0.02 0.14 0.01 0.02 -0.03 0.05 10 6 0.13 -0.01 -0.15 0.01 -0.12 -0.03 -0.03 -0.14 0.04 11 1 0.09 -0.02 -0.21 0.07 -0.08 -0.19 -0.05 -0.14 -0.04 12 1 0.15 -0.03 -0.28 -0.03 -0.08 0.09 -0.02 -0.16 0.14 13 1 0.26 0.00 -0.07 -0.01 -0.31 -0.04 -0.07 -0.22 0.02 14 1 0.04 -0.02 0.09 0.06 -0.07 0.22 0.27 0.07 0.20 15 1 -0.05 0.05 0.10 -0.05 0.05 0.23 -0.01 0.03 0.21 16 1 0.05 -0.05 0.10 0.05 -0.05 0.23 -0.01 0.03 -0.21 17 1 -0.04 0.02 0.09 -0.06 0.07 0.22 0.27 0.07 -0.20 18 6 0.06 -0.01 0.12 -0.03 -0.02 -0.14 -0.09 0.11 0.01 19 1 0.09 -0.01 0.03 -0.04 -0.04 -0.25 -0.20 0.06 -0.02 20 1 -0.07 0.01 0.21 -0.01 0.09 -0.16 -0.14 0.20 0.04 21 1 0.19 -0.04 0.22 -0.04 -0.12 -0.13 -0.02 0.18 0.04 22 1 0.16 -0.01 -0.11 -0.02 -0.14 0.01 0.02 -0.03 -0.05 23 6 -0.13 0.01 -0.15 -0.01 0.12 -0.03 -0.03 -0.14 -0.04 24 1 -0.15 0.03 -0.28 0.03 0.08 0.09 -0.02 -0.16 -0.14 25 1 -0.26 0.00 -0.07 0.01 0.31 -0.04 -0.07 -0.22 -0.02 26 1 -0.09 0.02 -0.21 -0.07 0.08 -0.19 -0.05 -0.14 0.04 4 5 6 B A B Frequencies -- 146.2901 223.0114 228.7382 Red. masses -- 1.8507 1.0935 1.0473 Frc consts -- 0.0233 0.0320 0.0323 IR Inten -- 0.0024 0.0083 0.0310 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.04 0.01 -0.02 0.00 0.00 0.00 0.01 2 6 0.08 0.00 0.13 0.01 -0.01 0.01 -0.01 0.00 0.02 3 6 0.08 0.00 -0.13 -0.01 0.01 0.01 -0.01 0.00 -0.02 4 6 0.01 -0.04 -0.04 -0.01 0.02 0.00 0.00 0.00 -0.01 5 6 -0.08 0.04 0.05 0.02 -0.01 -0.03 -0.01 0.00 0.01 6 1 -0.17 0.00 0.08 0.05 0.05 -0.36 -0.03 -0.05 0.37 7 1 -0.04 0.14 0.08 0.20 -0.27 0.10 -0.21 0.26 -0.12 8 1 -0.10 0.06 0.07 -0.17 0.17 0.15 0.19 -0.20 -0.18 9 1 0.01 -0.14 -0.04 0.00 0.03 0.01 -0.01 -0.01 -0.02 10 6 0.00 -0.01 -0.02 -0.02 0.04 0.01 0.02 0.01 -0.02 11 1 -0.16 -0.09 0.10 -0.18 -0.04 0.15 0.17 0.08 -0.13 12 1 0.10 -0.12 -0.14 0.09 -0.08 -0.12 -0.09 0.12 0.07 13 1 0.03 0.19 -0.01 0.02 0.26 0.03 -0.01 -0.18 -0.03 14 1 -0.12 -0.01 -0.26 -0.01 0.01 0.01 -0.03 -0.01 -0.04 15 1 0.26 0.05 -0.28 -0.01 0.03 0.01 0.02 0.00 -0.04 16 1 0.26 0.05 0.28 0.01 -0.03 0.01 0.02 0.00 0.04 17 1 -0.12 -0.01 0.26 0.01 -0.01 0.01 -0.03 -0.01 0.04 18 6 -0.08 0.04 -0.05 -0.02 0.01 -0.03 -0.01 0.00 -0.01 19 1 -0.17 0.00 -0.08 -0.05 -0.05 -0.36 -0.03 -0.05 -0.37 20 1 -0.04 0.14 -0.08 -0.20 0.27 0.10 -0.21 0.26 0.12 21 1 -0.10 0.06 -0.07 0.17 -0.17 0.15 0.19 -0.20 0.18 22 1 0.01 -0.14 0.04 0.00 -0.03 0.01 -0.01 -0.01 0.02 23 6 0.00 -0.01 0.02 0.02 -0.04 0.01 0.02 0.01 0.02 24 1 0.10 -0.12 0.14 -0.09 0.08 -0.12 -0.09 0.12 -0.07 25 1 0.03 0.19 0.01 -0.02 -0.26 0.03 -0.01 -0.18 0.03 26 1 -0.16 -0.09 -0.10 0.18 0.04 0.15 0.17 0.08 0.13 7 8 9 A B A Frequencies -- 248.4396 255.8412 263.2105 Red. masses -- 1.5964 1.0904 1.5785 Frc consts -- 0.0581 0.0421 0.0644 IR Inten -- 0.0001 0.0037 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 0.01 0.00 0.05 -0.06 -0.01 2 6 0.01 -0.02 0.06 0.01 0.01 0.04 0.04 -0.04 0.02 3 6 -0.01 0.02 0.06 0.01 0.01 -0.04 -0.04 0.04 0.02 4 6 0.00 0.05 0.00 0.00 0.01 0.00 -0.05 0.06 -0.01 5 6 -0.01 0.08 -0.05 0.00 0.01 0.03 0.00 0.02 0.00 6 1 -0.04 0.03 0.17 -0.01 0.03 -0.15 0.03 0.05 -0.10 7 1 -0.19 0.24 -0.18 0.14 -0.11 0.14 0.06 -0.07 0.04 8 1 0.18 -0.01 -0.21 -0.14 0.10 0.16 -0.08 0.05 0.05 9 1 0.00 0.08 0.00 0.00 -0.01 0.00 -0.05 0.08 -0.02 10 6 0.03 0.10 -0.01 -0.01 -0.02 0.00 -0.03 0.13 -0.01 11 1 -0.12 0.03 0.13 0.23 0.10 -0.18 0.27 0.26 -0.13 12 1 0.12 0.00 -0.19 -0.17 0.15 0.22 -0.24 0.36 0.16 13 1 0.10 0.34 0.03 -0.10 -0.35 -0.04 -0.11 -0.18 -0.05 14 1 0.03 -0.01 0.09 -0.07 0.03 -0.10 0.00 0.03 0.04 15 1 -0.04 0.06 0.10 0.09 0.01 -0.11 -0.05 0.09 0.04 16 1 0.04 -0.06 0.10 0.09 0.01 0.11 0.05 -0.09 0.04 17 1 -0.03 0.01 0.09 -0.07 0.03 0.10 0.00 -0.03 0.04 18 6 0.01 -0.08 -0.05 0.00 0.01 -0.03 0.00 -0.02 0.00 19 1 0.04 -0.03 0.17 -0.01 0.03 0.15 -0.03 -0.05 -0.10 20 1 0.19 -0.24 -0.18 0.14 -0.11 -0.14 -0.06 0.07 0.04 21 1 -0.18 0.01 -0.21 -0.14 0.10 -0.16 0.08 -0.05 0.05 22 1 0.00 -0.08 0.00 0.00 -0.01 0.00 0.05 -0.08 -0.02 23 6 -0.03 -0.10 -0.01 -0.01 -0.02 0.00 0.03 -0.13 -0.01 24 1 -0.12 0.00 -0.19 -0.17 0.15 -0.22 0.24 -0.36 0.16 25 1 -0.10 -0.34 0.03 -0.10 -0.35 0.04 0.11 0.18 -0.05 26 1 0.12 -0.03 0.13 0.23 0.10 0.18 -0.27 -0.26 -0.13 10 11 12 A B B Frequencies -- 307.2063 386.3408 394.0224 Red. masses -- 2.3027 2.0630 2.1691 Frc consts -- 0.1280 0.1814 0.1984 IR Inten -- 0.0192 0.0032 0.1477 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.02 0.02 0.00 0.09 0.00 0.00 -0.01 0.13 2 6 -0.05 0.01 -0.05 -0.05 0.08 0.02 0.11 0.02 -0.02 3 6 0.05 -0.01 -0.05 -0.05 0.08 -0.02 0.11 0.02 0.02 4 6 0.10 0.02 0.02 0.00 0.09 0.00 0.00 -0.01 -0.13 5 6 -0.03 0.19 0.00 0.09 -0.01 0.07 0.02 -0.06 0.04 6 1 -0.23 0.13 -0.19 0.22 0.03 0.19 0.08 -0.05 0.13 7 1 0.06 0.19 0.07 0.10 0.01 0.08 0.12 0.01 0.12 8 1 -0.10 0.42 0.10 0.06 -0.19 0.05 -0.08 -0.21 0.08 9 1 0.12 -0.02 0.03 0.00 0.12 0.00 -0.01 -0.05 -0.13 10 6 0.06 -0.01 0.04 -0.05 -0.12 -0.03 -0.12 0.05 -0.04 11 1 0.12 0.02 -0.01 -0.28 -0.20 -0.13 -0.07 0.06 0.09 12 1 0.03 0.03 0.13 0.11 -0.32 0.04 -0.16 0.09 0.07 13 1 0.02 -0.10 0.02 -0.04 -0.10 -0.02 -0.29 0.09 -0.14 14 1 -0.01 -0.02 -0.09 -0.11 0.07 -0.06 0.28 -0.03 0.14 15 1 0.09 -0.09 -0.10 0.01 0.05 -0.07 -0.04 0.14 0.17 16 1 -0.09 0.09 -0.10 0.01 0.05 0.07 -0.04 0.14 -0.17 17 1 0.01 0.02 -0.09 -0.11 0.07 0.06 0.28 -0.03 -0.14 18 6 0.03 -0.19 0.00 0.09 -0.01 -0.07 0.02 -0.06 -0.04 19 1 0.23 -0.13 -0.19 0.22 0.03 -0.19 0.08 -0.05 -0.13 20 1 -0.06 -0.19 0.07 0.10 0.01 -0.08 0.12 0.01 -0.12 21 1 0.10 -0.42 0.10 0.06 -0.19 -0.05 -0.08 -0.21 -0.08 22 1 -0.12 0.02 0.03 0.00 0.12 0.00 -0.01 -0.05 0.13 23 6 -0.06 0.01 0.04 -0.05 -0.12 0.03 -0.12 0.05 0.04 24 1 -0.03 -0.03 0.13 0.11 -0.32 -0.04 -0.16 0.09 -0.07 25 1 -0.02 0.10 0.02 -0.04 -0.10 0.02 -0.29 0.09 0.14 26 1 -0.12 -0.02 -0.01 -0.28 -0.20 0.13 -0.07 0.06 -0.09 13 14 15 A A B Frequencies -- 433.7350 463.3685 489.0590 Red. masses -- 2.1370 2.1276 2.3611 Frc consts -- 0.2369 0.2692 0.3327 IR Inten -- 0.2341 0.0181 0.3507 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.08 0.11 -0.06 0.12 -0.09 -0.11 0.00 -0.08 2 6 0.01 0.01 -0.03 -0.07 0.09 0.05 0.11 0.12 0.00 3 6 -0.01 -0.01 -0.03 0.07 -0.09 0.05 0.11 0.12 0.00 4 6 -0.06 -0.08 0.11 0.06 -0.12 -0.09 -0.11 0.00 0.08 5 6 -0.09 -0.06 -0.07 -0.07 -0.05 -0.02 -0.04 -0.11 -0.03 6 1 -0.09 -0.05 -0.20 -0.20 -0.10 -0.03 0.15 -0.03 -0.06 7 1 -0.21 -0.19 -0.17 -0.01 0.05 0.03 -0.15 -0.30 -0.12 8 1 0.03 0.09 -0.12 -0.11 0.02 0.03 0.04 -0.17 -0.11 9 1 -0.05 -0.10 0.11 0.05 -0.17 -0.09 -0.12 -0.05 0.07 10 6 0.10 0.02 0.04 -0.02 0.04 0.01 0.01 0.00 -0.01 11 1 0.23 0.08 0.00 0.12 0.07 0.23 0.05 0.03 -0.08 12 1 0.02 0.14 -0.13 -0.12 0.16 0.01 -0.01 0.04 -0.15 13 1 0.27 -0.02 0.14 -0.14 0.14 -0.07 0.17 -0.02 0.08 14 1 -0.11 0.08 -0.09 0.21 -0.25 0.16 0.04 0.28 -0.06 15 1 0.08 -0.06 -0.11 -0.10 -0.07 0.19 0.20 0.16 -0.06 16 1 -0.08 0.06 -0.11 0.10 0.07 0.19 0.20 0.16 0.06 17 1 0.11 -0.08 -0.09 -0.21 0.25 0.16 0.04 0.28 0.06 18 6 0.09 0.06 -0.07 0.07 0.05 -0.02 -0.04 -0.11 0.03 19 1 0.09 0.05 -0.20 0.20 0.10 -0.03 0.15 -0.03 0.06 20 1 0.21 0.19 -0.17 0.01 -0.05 0.03 -0.15 -0.30 0.12 21 1 -0.03 -0.09 -0.12 0.11 -0.02 0.03 0.04 -0.17 0.11 22 1 0.05 0.10 0.11 -0.05 0.17 -0.09 -0.12 -0.05 -0.07 23 6 -0.10 -0.02 0.04 0.02 -0.04 0.01 0.01 0.00 0.01 24 1 -0.02 -0.14 -0.13 0.12 -0.16 0.01 -0.01 0.04 0.15 25 1 -0.27 0.02 0.14 0.14 -0.14 -0.07 0.17 -0.02 -0.08 26 1 -0.23 -0.08 0.00 -0.12 -0.07 0.23 0.05 0.03 0.08 16 17 18 A B A Frequencies -- 775.8958 807.9174 848.1595 Red. masses -- 1.2309 3.0326 2.2748 Frc consts -- 0.4366 1.1663 0.9642 IR Inten -- 1.1489 0.1337 0.7115 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 0.06 0.00 0.11 0.03 0.03 0.10 2 6 0.01 -0.02 -0.08 -0.07 0.15 0.03 -0.10 0.08 -0.01 3 6 -0.01 0.02 -0.08 -0.07 0.15 -0.03 0.10 -0.08 -0.01 4 6 -0.01 0.02 0.01 0.06 0.00 -0.11 -0.03 -0.03 0.10 5 6 0.00 0.00 0.00 -0.09 -0.10 -0.04 0.05 0.07 0.04 6 1 0.02 0.02 -0.03 -0.22 -0.17 0.03 0.21 0.15 -0.06 7 1 -0.02 -0.04 -0.02 0.02 0.06 0.04 -0.09 -0.15 -0.06 8 1 0.01 0.01 -0.01 -0.21 -0.15 0.03 0.20 0.12 -0.05 9 1 0.02 -0.07 0.03 0.07 0.03 -0.09 -0.02 -0.20 0.10 10 6 0.02 0.00 0.04 0.12 -0.04 0.11 -0.11 0.02 -0.09 11 1 -0.02 -0.01 -0.06 0.10 -0.06 0.23 -0.06 0.06 -0.19 12 1 0.06 -0.05 0.04 0.13 -0.06 0.26 -0.13 0.07 -0.28 13 1 0.07 -0.06 0.07 -0.03 0.00 0.02 0.06 0.00 0.01 14 1 0.42 0.09 0.21 0.03 0.03 0.04 0.14 -0.10 0.02 15 1 -0.41 -0.03 0.24 -0.17 0.23 0.06 0.02 -0.23 0.03 16 1 0.41 0.03 0.24 -0.17 0.23 -0.06 -0.02 0.23 0.03 17 1 -0.42 -0.09 0.21 0.03 0.03 -0.04 -0.14 0.10 0.02 18 6 0.00 0.00 0.00 -0.09 -0.10 0.04 -0.05 -0.07 0.04 19 1 -0.02 -0.02 -0.03 -0.22 -0.17 -0.03 -0.21 -0.15 -0.06 20 1 0.02 0.04 -0.02 0.02 0.06 -0.04 0.09 0.15 -0.06 21 1 -0.01 -0.01 -0.01 -0.21 -0.15 -0.03 -0.20 -0.12 -0.05 22 1 -0.02 0.07 0.03 0.07 0.03 0.09 0.02 0.20 0.10 23 6 -0.02 0.00 0.04 0.12 -0.04 -0.11 0.11 -0.02 -0.09 24 1 -0.06 0.05 0.04 0.13 -0.06 -0.26 0.13 -0.07 -0.28 25 1 -0.07 0.06 0.07 -0.03 0.00 -0.02 -0.06 0.00 0.01 26 1 0.02 0.01 -0.06 0.10 -0.06 -0.23 0.06 -0.06 -0.19 19 20 21 B A B Frequencies -- 934.9308 938.7444 943.4166 Red. masses -- 1.2890 1.2684 1.2559 Frc consts -- 0.6639 0.6586 0.6586 IR Inten -- 2.7193 0.3242 4.6914 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.02 -0.02 -0.04 0.00 -0.01 -0.04 0.00 2 6 0.01 -0.03 0.07 -0.05 0.00 0.00 -0.01 0.03 -0.04 3 6 0.01 -0.03 -0.07 0.05 0.00 0.00 -0.01 0.03 0.04 4 6 -0.03 0.02 -0.02 0.02 0.04 0.00 -0.01 -0.04 0.00 5 6 0.00 0.02 -0.02 -0.04 -0.02 0.04 0.03 0.01 -0.05 6 1 0.09 0.05 0.05 0.09 0.06 -0.11 -0.08 -0.06 0.12 7 1 0.09 0.02 0.05 -0.24 -0.24 -0.11 0.23 0.23 0.11 8 1 -0.10 -0.12 0.02 0.15 0.06 -0.08 -0.17 -0.09 0.08 9 1 0.18 -0.14 0.12 -0.21 -0.05 -0.15 0.14 0.15 0.10 10 6 -0.02 0.02 0.06 0.05 0.03 -0.02 -0.04 -0.05 0.00 11 1 -0.03 0.05 -0.24 -0.12 -0.05 0.05 0.17 0.03 0.10 12 1 0.05 -0.04 -0.14 0.11 -0.09 0.31 -0.16 0.14 -0.29 13 1 0.28 -0.13 0.24 -0.25 0.01 -0.19 0.13 0.07 0.10 14 1 0.19 -0.20 0.06 0.02 0.00 -0.01 -0.11 0.16 -0.03 15 1 -0.17 0.13 0.11 0.05 -0.03 -0.01 0.09 -0.03 -0.05 16 1 -0.17 0.13 -0.11 -0.05 0.03 -0.01 0.09 -0.03 0.05 17 1 0.19 -0.20 -0.06 -0.02 0.00 -0.01 -0.11 0.16 0.03 18 6 0.00 0.02 0.02 0.04 0.02 0.04 0.03 0.01 0.05 19 1 0.09 0.05 -0.05 -0.09 -0.06 -0.11 -0.08 -0.06 -0.12 20 1 0.09 0.02 -0.05 0.24 0.24 -0.11 0.23 0.23 -0.11 21 1 -0.10 -0.12 -0.02 -0.15 -0.06 -0.08 -0.17 -0.09 -0.08 22 1 0.18 -0.14 -0.12 0.21 0.05 -0.15 0.14 0.15 -0.10 23 6 -0.02 0.02 -0.06 -0.05 -0.03 -0.02 -0.04 -0.05 0.00 24 1 0.05 -0.04 0.14 -0.11 0.09 0.31 -0.16 0.14 0.29 25 1 0.28 -0.13 -0.24 0.25 -0.01 -0.19 0.13 0.07 -0.10 26 1 -0.03 0.05 0.24 0.12 0.05 0.05 0.17 0.03 -0.10 22 23 24 A A B Frequencies -- 952.7767 974.9754 975.1163 Red. masses -- 1.7932 1.5368 1.5956 Frc consts -- 0.9591 0.8607 0.8939 IR Inten -- 0.1016 0.0076 0.5815 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 0.03 -0.06 -0.05 0.03 -0.05 0.06 0.04 2 6 0.12 -0.02 0.00 -0.01 0.03 0.01 0.03 -0.07 -0.03 3 6 -0.12 0.02 0.00 0.01 -0.03 0.01 0.03 -0.07 0.03 4 6 0.01 -0.08 0.03 0.06 0.05 0.03 -0.05 0.06 -0.04 5 6 0.09 -0.02 0.04 -0.03 -0.09 -0.01 -0.05 0.06 -0.03 6 1 -0.28 -0.15 -0.12 -0.28 -0.19 -0.02 0.34 0.21 0.10 7 1 -0.07 0.12 -0.07 -0.02 0.08 0.00 0.07 -0.12 0.05 8 1 0.26 0.40 0.02 -0.04 0.08 0.04 -0.18 -0.33 -0.03 9 1 -0.08 -0.01 -0.03 0.19 0.08 0.12 -0.14 0.12 -0.10 10 6 -0.01 0.00 -0.06 -0.04 0.08 -0.02 0.06 -0.03 0.04 11 1 -0.01 -0.02 0.07 -0.26 0.03 -0.38 0.10 -0.02 0.19 12 1 -0.04 0.02 0.02 0.14 -0.15 0.06 0.00 0.03 0.10 13 1 -0.14 0.05 -0.13 0.06 -0.14 0.05 -0.03 0.05 -0.01 14 1 -0.06 0.13 0.03 0.00 -0.07 0.00 -0.06 -0.04 -0.04 15 1 -0.13 0.03 0.01 0.02 -0.05 0.00 0.11 -0.13 -0.05 16 1 0.13 -0.03 0.01 -0.02 0.05 0.00 0.11 -0.13 0.05 17 1 0.06 -0.13 0.03 0.00 0.07 0.00 -0.06 -0.04 0.04 18 6 -0.09 0.02 0.04 0.03 0.09 -0.01 -0.05 0.06 0.03 19 1 0.28 0.15 -0.12 0.28 0.19 -0.02 0.34 0.21 -0.10 20 1 0.07 -0.12 -0.07 0.02 -0.08 0.00 0.07 -0.12 -0.05 21 1 -0.26 -0.40 0.02 0.04 -0.08 0.04 -0.18 -0.33 0.03 22 1 0.08 0.01 -0.03 -0.19 -0.08 0.12 -0.14 0.12 0.10 23 6 0.01 0.00 -0.06 0.04 -0.08 -0.02 0.06 -0.03 -0.04 24 1 0.04 -0.02 0.02 -0.14 0.15 0.06 0.00 0.03 -0.10 25 1 0.14 -0.05 -0.13 -0.06 0.14 0.05 -0.03 0.05 0.01 26 1 0.01 0.02 0.07 0.26 -0.03 -0.38 0.10 -0.02 -0.19 25 26 27 B A A Frequencies -- 978.3037 1056.1870 1071.7508 Red. masses -- 1.7105 2.0757 1.4977 Frc consts -- 0.9646 1.3643 1.0136 IR Inten -- 0.3630 0.4771 0.2694 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.08 0.03 0.05 0.01 -0.06 0.01 -0.04 0.06 2 6 -0.04 0.06 0.05 0.13 0.13 0.00 0.05 0.11 -0.01 3 6 -0.04 0.06 -0.05 -0.13 -0.13 0.00 -0.05 -0.11 -0.01 4 6 -0.04 -0.08 -0.03 -0.05 -0.01 -0.06 -0.01 0.04 0.06 5 6 0.05 0.08 0.04 0.01 0.05 0.02 -0.02 0.00 -0.03 6 1 0.21 0.15 -0.05 0.13 0.10 -0.03 0.00 0.00 0.07 7 1 -0.06 -0.10 -0.05 -0.03 -0.05 -0.02 0.08 0.06 0.05 8 1 0.18 0.09 -0.05 0.07 0.02 -0.03 -0.13 -0.10 0.02 9 1 -0.13 -0.28 -0.08 -0.08 -0.17 -0.08 -0.09 0.34 0.00 10 6 0.01 -0.07 0.01 0.02 0.03 0.06 0.02 -0.01 -0.03 11 1 0.22 -0.01 0.26 -0.11 -0.01 -0.15 0.03 -0.02 0.13 12 1 -0.14 0.13 -0.12 0.13 -0.11 0.11 -0.03 0.04 0.06 13 1 -0.01 0.09 -0.01 0.09 -0.12 0.11 -0.12 0.08 -0.11 14 1 0.07 -0.03 0.04 -0.19 -0.46 -0.04 -0.01 0.10 0.01 15 1 -0.16 0.15 0.07 -0.09 0.05 0.00 -0.12 -0.48 -0.02 16 1 -0.16 0.15 -0.07 0.09 -0.05 0.00 0.12 0.48 -0.02 17 1 0.07 -0.03 -0.04 0.19 0.46 -0.04 0.01 -0.10 0.01 18 6 0.05 0.08 -0.04 -0.01 -0.05 0.02 0.02 0.00 -0.03 19 1 0.21 0.15 0.05 -0.13 -0.10 -0.03 0.00 0.00 0.07 20 1 -0.06 -0.10 0.05 0.03 0.05 -0.02 -0.08 -0.06 0.05 21 1 0.18 0.09 0.05 -0.07 -0.02 -0.03 0.13 0.10 0.02 22 1 -0.13 -0.28 0.08 0.08 0.17 -0.08 0.09 -0.34 0.00 23 6 0.01 -0.07 -0.01 -0.02 -0.03 0.06 -0.02 0.01 -0.03 24 1 -0.14 0.13 0.12 -0.13 0.11 0.11 0.03 -0.04 0.06 25 1 -0.01 0.09 0.01 -0.09 0.12 0.11 0.12 -0.08 -0.11 26 1 0.22 -0.01 -0.26 0.11 0.01 -0.15 -0.03 0.02 0.13 28 29 30 B A B Frequencies -- 1115.6722 1178.1552 1205.5215 Red. masses -- 1.9804 2.1488 1.7679 Frc consts -- 1.4524 1.7574 1.5138 IR Inten -- 1.1750 0.2869 9.3138 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.03 -0.04 0.15 0.05 -0.02 -0.01 0.13 0.00 2 6 -0.02 0.05 0.00 -0.11 0.02 0.01 0.03 -0.04 0.07 3 6 -0.02 0.05 0.00 0.11 -0.02 0.01 0.03 -0.04 -0.07 4 6 0.15 0.03 0.04 -0.15 -0.05 -0.02 -0.01 0.13 0.00 5 6 -0.09 0.00 0.02 0.08 0.00 -0.04 0.00 -0.05 0.04 6 1 0.17 0.11 0.00 -0.12 -0.09 0.05 -0.15 -0.10 -0.09 7 1 -0.12 -0.27 -0.02 0.19 0.29 0.04 -0.16 -0.01 -0.07 8 1 -0.06 -0.20 -0.06 -0.03 0.12 0.07 0.10 0.15 0.02 9 1 0.29 -0.15 0.14 -0.34 0.04 -0.15 -0.02 0.37 -0.01 10 6 -0.05 -0.02 -0.06 0.03 0.04 0.04 -0.02 -0.07 0.01 11 1 0.08 0.03 0.02 -0.13 -0.01 -0.07 0.21 0.01 0.18 12 1 -0.12 0.09 -0.17 0.13 -0.10 0.18 -0.15 0.12 -0.15 13 1 -0.02 0.08 -0.05 0.00 -0.10 0.03 0.07 0.13 0.05 14 1 -0.03 -0.16 0.01 0.09 0.17 -0.02 0.15 -0.16 0.02 15 1 -0.07 -0.23 0.00 0.12 -0.03 0.00 -0.08 -0.01 0.03 16 1 -0.07 -0.23 0.00 -0.12 0.03 0.00 -0.08 -0.01 -0.03 17 1 -0.03 -0.16 -0.01 -0.09 -0.17 -0.02 0.15 -0.16 -0.02 18 6 -0.09 0.00 -0.02 -0.08 0.00 -0.04 0.00 -0.05 -0.04 19 1 0.17 0.11 0.00 0.12 0.09 0.05 -0.15 -0.10 0.09 20 1 -0.12 -0.27 0.02 -0.19 -0.29 0.04 -0.16 -0.01 0.07 21 1 -0.06 -0.20 0.06 0.03 -0.12 0.07 0.10 0.15 -0.02 22 1 0.29 -0.15 -0.14 0.34 -0.04 -0.15 -0.02 0.37 0.01 23 6 -0.05 -0.02 0.06 -0.03 -0.04 0.04 -0.02 -0.07 -0.01 24 1 -0.12 0.09 0.17 -0.13 0.10 0.18 -0.15 0.12 0.15 25 1 -0.02 0.08 0.05 0.00 0.10 0.03 0.07 0.13 -0.05 26 1 0.08 0.03 -0.02 0.13 0.01 -0.07 0.21 0.01 -0.18 31 32 33 A B A Frequencies -- 1205.9213 1212.6442 1269.2442 Red. masses -- 1.7587 1.9981 1.5048 Frc consts -- 1.5069 1.7312 1.4283 IR Inten -- 0.0271 0.0225 0.0033 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.11 0.07 0.03 0.01 0.14 -0.06 0.06 -0.09 2 6 0.04 -0.03 0.02 0.00 0.01 -0.11 0.02 -0.01 0.05 3 6 -0.04 0.03 0.02 0.00 0.01 0.11 -0.02 0.01 0.05 4 6 0.03 -0.11 0.07 0.03 0.01 -0.14 0.06 -0.06 -0.09 5 6 -0.02 0.06 -0.06 0.00 -0.01 0.06 -0.02 0.02 0.03 6 1 0.17 0.10 0.13 0.01 0.02 -0.13 0.08 0.07 -0.06 7 1 0.19 0.01 0.09 -0.17 -0.12 -0.07 -0.06 -0.10 -0.01 8 1 -0.17 -0.21 -0.01 0.17 0.10 -0.05 0.07 -0.04 -0.06 9 1 0.11 -0.30 0.13 -0.05 -0.03 -0.19 -0.07 0.05 -0.17 10 6 0.03 0.06 -0.05 -0.05 0.00 0.08 -0.04 0.03 0.04 11 1 -0.18 -0.02 -0.09 0.05 0.06 -0.15 0.00 0.06 -0.15 12 1 0.11 -0.08 0.18 0.02 -0.04 -0.16 0.07 -0.09 -0.08 13 1 -0.17 -0.06 -0.16 0.25 -0.09 0.25 0.13 -0.10 0.14 14 1 -0.03 0.14 0.02 -0.24 -0.04 -0.06 -0.04 0.44 0.01 15 1 -0.03 0.04 0.01 0.22 -0.03 -0.09 0.02 -0.33 -0.05 16 1 0.03 -0.04 0.01 0.22 -0.03 0.09 -0.02 0.33 -0.05 17 1 0.03 -0.14 0.02 -0.24 -0.04 0.06 0.04 -0.44 0.01 18 6 0.02 -0.06 -0.06 0.00 -0.01 -0.06 0.02 -0.02 0.03 19 1 -0.17 -0.10 0.13 0.01 0.02 0.13 -0.08 -0.07 -0.06 20 1 -0.19 -0.01 0.09 -0.17 -0.12 0.07 0.06 0.10 -0.01 21 1 0.17 0.21 -0.01 0.17 0.10 0.05 -0.07 0.04 -0.06 22 1 -0.11 0.30 0.13 -0.05 -0.03 0.19 0.07 -0.05 -0.17 23 6 -0.03 -0.06 -0.05 -0.05 0.00 -0.08 0.04 -0.03 0.04 24 1 -0.11 0.08 0.18 0.02 -0.04 0.16 -0.07 0.09 -0.08 25 1 0.17 0.06 -0.16 0.25 -0.09 -0.25 -0.13 0.10 0.14 26 1 0.18 0.02 -0.09 0.05 0.06 0.15 0.00 -0.06 -0.15 34 35 36 B B A Frequencies -- 1298.9825 1337.4878 1354.5969 Red. masses -- 1.2476 1.1755 1.2923 Frc consts -- 1.2404 1.2389 1.3971 IR Inten -- 3.1340 1.2225 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.01 0.04 -0.02 0.01 0.04 0.07 -0.03 2 6 -0.03 -0.07 0.01 -0.01 0.00 0.06 -0.02 0.04 -0.02 3 6 -0.03 -0.07 -0.01 -0.01 0.00 -0.06 0.02 -0.04 -0.02 4 6 0.03 -0.04 -0.01 0.04 -0.02 -0.01 -0.04 -0.07 -0.03 5 6 -0.03 0.02 0.03 -0.01 0.01 0.00 -0.02 0.01 0.04 6 1 0.10 0.08 -0.03 0.01 0.01 -0.01 0.12 0.09 -0.04 7 1 -0.07 -0.12 0.00 0.01 -0.01 0.00 -0.05 -0.06 0.01 8 1 0.06 -0.03 -0.05 0.00 -0.04 -0.02 0.11 0.04 -0.05 9 1 0.20 0.28 0.09 -0.21 0.09 -0.19 0.28 0.49 0.18 10 6 0.00 0.00 0.00 -0.02 0.01 0.03 0.02 0.02 -0.01 11 1 -0.03 -0.01 -0.03 -0.01 0.02 -0.09 -0.05 -0.02 0.01 12 1 0.00 0.01 -0.03 0.01 -0.02 -0.07 0.04 -0.02 0.04 13 1 -0.03 0.00 -0.03 0.05 -0.03 0.06 -0.04 -0.04 -0.04 14 1 0.05 0.34 0.02 0.20 0.42 0.05 0.05 0.10 -0.01 15 1 0.04 0.43 0.02 -0.16 -0.37 0.00 0.02 0.25 0.02 16 1 0.04 0.43 -0.02 -0.16 -0.37 0.00 -0.02 -0.25 0.02 17 1 0.05 0.34 -0.02 0.20 0.42 -0.05 -0.05 -0.10 -0.01 18 6 -0.03 0.02 -0.03 -0.01 0.01 0.00 0.02 -0.01 0.04 19 1 0.10 0.08 0.03 0.01 0.01 0.01 -0.12 -0.09 -0.04 20 1 -0.07 -0.12 0.00 0.01 -0.01 0.00 0.05 0.06 0.01 21 1 0.06 -0.03 0.05 0.00 -0.04 0.02 -0.11 -0.04 -0.05 22 1 0.20 0.28 -0.09 -0.21 0.09 0.19 -0.28 -0.49 0.18 23 6 0.00 0.00 0.00 -0.02 0.01 -0.03 -0.02 -0.02 -0.01 24 1 0.00 0.01 0.03 0.01 -0.02 0.07 -0.04 0.02 0.04 25 1 -0.03 0.00 0.03 0.05 -0.03 -0.06 0.04 0.04 -0.04 26 1 -0.03 -0.01 0.03 -0.01 0.02 0.09 0.05 0.02 0.01 37 38 39 B A B Frequencies -- 1385.2426 1387.6737 1389.8487 Red. masses -- 1.3988 1.3613 1.3546 Frc consts -- 1.5814 1.5444 1.5417 IR Inten -- 5.0307 2.4113 10.7116 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.05 -0.06 0.08 -0.05 -0.06 0.03 -0.09 -0.04 2 6 -0.02 -0.04 -0.01 0.00 0.00 0.03 0.01 0.05 0.01 3 6 -0.02 -0.04 0.01 0.00 0.00 0.03 0.01 0.05 -0.01 4 6 0.08 0.05 0.06 -0.08 0.05 -0.06 0.03 -0.09 0.04 5 6 0.01 0.00 -0.04 0.01 -0.02 0.02 -0.01 0.02 -0.01 6 1 -0.08 -0.06 0.08 0.02 0.00 -0.08 0.04 0.03 0.06 7 1 0.04 -0.01 0.00 -0.05 0.08 -0.03 0.05 -0.07 0.04 8 1 -0.11 -0.07 0.04 0.04 0.08 0.01 0.02 -0.03 -0.03 9 1 -0.38 -0.25 -0.24 0.41 -0.29 0.27 -0.24 0.47 -0.15 10 6 -0.02 -0.02 0.02 0.02 0.00 -0.03 -0.02 0.02 0.01 11 1 0.01 0.01 -0.11 0.05 -0.01 0.15 -0.01 0.03 -0.03 12 1 -0.08 0.07 -0.13 0.03 -0.03 0.15 0.05 -0.06 -0.05 13 1 -0.02 0.08 0.01 0.03 0.01 -0.02 0.02 -0.08 0.03 14 1 -0.02 0.02 0.01 -0.05 0.14 -0.01 -0.01 -0.38 -0.01 15 1 0.07 0.36 0.00 0.01 -0.25 -0.01 0.00 0.08 0.01 16 1 0.07 0.36 0.00 -0.01 0.25 -0.01 0.00 0.08 -0.01 17 1 -0.02 0.02 -0.01 0.05 -0.14 -0.01 -0.01 -0.38 0.01 18 6 0.01 0.00 0.04 -0.01 0.02 0.02 -0.01 0.02 0.01 19 1 -0.08 -0.06 -0.08 -0.02 0.00 -0.08 0.04 0.03 -0.06 20 1 0.04 -0.01 0.00 0.05 -0.08 -0.03 0.05 -0.07 -0.04 21 1 -0.11 -0.07 -0.04 -0.04 -0.08 0.01 0.02 -0.03 0.03 22 1 -0.38 -0.25 0.24 -0.41 0.29 0.27 -0.24 0.47 0.15 23 6 -0.02 -0.02 -0.02 -0.02 0.00 -0.03 -0.02 0.02 -0.01 24 1 -0.08 0.07 0.13 -0.03 0.03 0.15 0.05 -0.06 0.05 25 1 -0.02 0.08 -0.01 -0.03 -0.01 -0.02 0.02 -0.08 -0.03 26 1 0.01 0.01 0.11 -0.05 0.01 0.15 -0.01 0.03 0.03 40 41 42 A A B Frequencies -- 1419.3588 1432.2883 1432.4809 Red. masses -- 1.5424 1.2631 1.2694 Frc consts -- 1.8308 1.5267 1.5348 IR Inten -- 0.2218 3.4226 6.3291 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.01 0.02 0.00 -0.02 0.02 0.02 -0.01 2 6 0.01 0.13 0.00 -0.01 0.01 0.01 -0.01 -0.01 0.00 3 6 -0.01 -0.13 0.00 0.01 -0.01 0.01 -0.01 -0.01 0.00 4 6 0.03 0.06 0.01 -0.02 0.00 -0.02 0.02 0.02 0.01 5 6 -0.02 -0.02 -0.01 0.05 0.05 0.02 -0.06 -0.05 -0.02 6 1 0.08 0.02 0.02 -0.26 -0.09 -0.05 0.28 0.09 0.05 7 1 0.04 0.09 0.03 -0.17 -0.18 -0.15 0.17 0.22 0.15 8 1 0.01 0.08 0.00 -0.14 -0.23 0.07 0.14 0.25 -0.07 9 1 -0.04 -0.23 -0.04 0.08 -0.04 0.05 -0.06 -0.06 -0.04 10 6 0.00 -0.02 0.01 0.05 -0.02 0.05 -0.04 0.01 -0.05 11 1 0.07 0.02 -0.06 -0.12 -0.04 -0.24 0.13 0.04 0.22 12 1 -0.04 0.03 -0.04 -0.07 0.14 -0.21 0.05 -0.13 0.20 13 1 -0.03 0.11 -0.02 -0.25 0.08 -0.14 0.24 -0.05 0.13 14 1 0.03 0.45 0.01 -0.01 0.08 -0.01 0.02 0.05 0.02 15 1 0.06 0.40 0.03 0.01 -0.01 0.01 0.02 0.06 -0.01 16 1 -0.06 -0.40 0.03 -0.01 0.01 0.01 0.02 0.06 0.01 17 1 -0.03 -0.45 0.01 0.01 -0.08 -0.01 0.02 0.05 -0.02 18 6 0.02 0.02 -0.01 -0.05 -0.05 0.02 -0.06 -0.05 0.02 19 1 -0.08 -0.02 0.02 0.26 0.09 -0.05 0.28 0.09 -0.05 20 1 -0.04 -0.09 0.03 0.17 0.18 -0.15 0.17 0.22 -0.15 21 1 -0.01 -0.08 0.00 0.14 0.23 0.07 0.14 0.25 0.07 22 1 0.04 0.23 -0.04 -0.08 0.04 0.05 -0.06 -0.06 0.04 23 6 0.00 0.02 0.01 -0.05 0.02 0.05 -0.04 0.01 0.05 24 1 0.04 -0.03 -0.04 0.07 -0.14 -0.21 0.05 -0.13 -0.20 25 1 0.03 -0.11 -0.02 0.25 -0.08 -0.14 0.24 -0.05 -0.13 26 1 -0.07 -0.02 -0.06 0.12 0.04 -0.24 0.13 0.04 -0.22 43 44 45 B A A Frequencies -- 1450.2255 1452.7203 1506.8386 Red. masses -- 1.2279 1.2441 1.0761 Frc consts -- 1.5215 1.5469 1.4396 IR Inten -- 2.8022 4.2530 0.0784 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 0.00 -0.03 0.00 0.05 0.00 0.00 3 6 -0.01 -0.01 0.00 0.00 0.03 0.00 -0.05 0.00 0.00 4 6 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 5 6 0.05 0.05 0.00 -0.05 -0.05 0.00 0.00 -0.01 0.00 6 1 -0.25 -0.08 0.00 0.26 0.09 -0.01 0.09 0.04 -0.06 7 1 -0.12 -0.21 -0.12 0.13 0.22 0.13 -0.09 0.12 -0.06 8 1 -0.14 -0.22 0.06 0.15 0.22 -0.07 -0.08 0.01 0.07 9 1 -0.01 -0.02 0.00 0.02 -0.01 0.01 0.00 -0.01 0.00 10 6 -0.04 0.02 -0.06 0.04 -0.02 0.06 0.01 0.01 0.00 11 1 0.10 0.03 0.28 -0.10 -0.03 -0.26 -0.10 -0.05 0.12 12 1 0.07 -0.14 0.23 -0.06 0.13 -0.22 -0.01 0.05 -0.12 13 1 0.26 -0.11 0.14 -0.24 0.10 -0.13 -0.04 -0.19 -0.01 14 1 0.05 0.04 0.03 -0.05 -0.07 -0.02 0.34 -0.05 0.25 15 1 0.04 0.04 -0.03 -0.04 -0.13 0.01 0.31 -0.01 -0.28 16 1 0.04 0.04 0.03 0.04 0.13 0.01 -0.31 0.01 -0.28 17 1 0.05 0.04 -0.03 0.05 0.07 -0.02 -0.34 0.05 0.25 18 6 0.05 0.05 0.00 0.05 0.05 0.00 0.00 0.01 0.00 19 1 -0.25 -0.08 0.00 -0.26 -0.09 -0.01 -0.09 -0.04 -0.06 20 1 -0.12 -0.21 0.12 -0.13 -0.22 0.13 0.09 -0.12 -0.06 21 1 -0.14 -0.22 -0.06 -0.15 -0.22 -0.07 0.08 -0.01 0.07 22 1 -0.01 -0.02 0.00 -0.02 0.01 0.01 0.00 0.01 0.00 23 6 -0.04 0.02 0.06 -0.04 0.02 0.06 -0.01 -0.01 0.00 24 1 0.07 -0.14 -0.23 0.06 -0.13 -0.22 0.01 -0.05 -0.12 25 1 0.26 -0.11 -0.14 0.24 -0.10 -0.13 0.04 0.19 -0.01 26 1 0.10 0.03 -0.28 0.10 0.03 -0.26 0.10 0.05 0.12 46 47 48 B A B Frequencies -- 1517.1896 1520.2534 1522.8527 Red. masses -- 1.0532 1.0447 1.0492 Frc consts -- 1.4284 1.4225 1.4337 IR Inten -- 0.2526 1.7402 0.9287 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 2 6 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 3 6 -0.02 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 4 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 5 6 0.02 -0.02 0.00 0.02 -0.02 -0.02 -0.01 0.00 0.03 6 1 0.19 0.06 0.01 0.16 0.02 0.22 -0.03 0.03 -0.35 7 1 -0.23 0.16 -0.17 -0.20 -0.02 -0.16 0.05 0.22 0.06 8 1 -0.23 0.10 0.20 -0.23 0.22 0.22 0.09 -0.25 -0.12 9 1 0.00 -0.01 0.00 0.02 0.02 0.01 -0.04 -0.01 -0.02 10 6 0.00 0.02 0.01 -0.01 0.02 0.01 0.02 0.00 -0.01 11 1 0.01 0.00 0.17 0.18 0.08 0.06 -0.26 -0.12 0.10 12 1 0.09 -0.07 -0.24 0.17 -0.19 -0.18 -0.15 0.20 0.01 13 1 -0.12 -0.28 -0.06 -0.15 -0.13 -0.08 0.09 -0.13 0.05 14 1 0.12 -0.02 0.09 -0.09 -0.01 -0.06 0.13 -0.06 0.10 15 1 0.11 0.00 -0.10 -0.08 0.01 0.07 0.13 0.01 -0.11 16 1 0.11 0.00 0.10 0.08 -0.01 0.07 0.13 0.01 0.11 17 1 0.12 -0.02 -0.09 0.09 0.01 -0.06 0.13 -0.06 -0.10 18 6 0.02 -0.02 0.00 -0.02 0.02 -0.02 -0.01 0.00 -0.03 19 1 0.19 0.06 -0.01 -0.16 -0.02 0.22 -0.03 0.03 0.35 20 1 -0.23 0.16 0.17 0.20 0.02 -0.16 0.05 0.22 -0.06 21 1 -0.23 0.10 -0.20 0.23 -0.22 0.22 0.09 -0.25 0.12 22 1 0.00 -0.01 0.00 -0.02 -0.02 0.01 -0.04 -0.01 0.02 23 6 0.00 0.02 -0.01 0.01 -0.02 0.01 0.02 0.00 0.01 24 1 0.09 -0.07 0.24 -0.17 0.19 -0.18 -0.15 0.20 -0.01 25 1 -0.12 -0.28 0.06 0.15 0.13 -0.08 0.09 -0.13 -0.05 26 1 0.01 0.00 -0.17 -0.18 -0.08 0.06 -0.26 -0.12 -0.10 49 50 51 A B B Frequencies -- 1527.1998 1530.0660 1535.4164 Red. masses -- 1.0560 1.0863 1.0531 Frc consts -- 1.4512 1.4984 1.4627 IR Inten -- 1.9886 1.1765 1.5578 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 -0.01 -0.01 0.01 0.00 -0.02 -0.01 2 6 0.02 0.00 0.00 -0.05 0.01 0.00 0.01 0.00 0.00 3 6 -0.02 0.00 0.00 -0.05 0.01 0.00 0.01 0.00 0.00 4 6 -0.02 0.00 -0.02 -0.01 -0.01 -0.01 0.00 -0.02 0.01 5 6 0.00 0.01 -0.02 0.00 0.00 -0.01 0.01 -0.01 0.02 6 1 -0.07 -0.07 0.35 0.00 -0.01 0.13 0.11 0.08 -0.30 7 1 0.10 -0.30 0.05 0.02 -0.09 0.00 -0.16 0.29 -0.10 8 1 0.06 0.21 -0.01 0.00 0.09 0.02 -0.13 -0.17 0.07 9 1 0.05 0.01 0.03 0.03 0.01 0.02 -0.02 0.03 0.00 10 6 -0.01 -0.02 0.01 0.00 -0.02 0.00 -0.02 -0.01 0.00 11 1 0.12 0.06 -0.17 0.05 0.03 -0.17 0.21 0.10 -0.20 12 1 0.02 -0.05 0.12 -0.02 0.00 0.13 0.07 -0.13 0.15 13 1 0.00 0.24 0.00 0.02 0.23 0.00 0.00 0.28 -0.01 14 1 0.16 -0.03 0.12 0.33 -0.07 0.25 -0.05 -0.01 -0.03 15 1 0.15 -0.05 -0.14 0.31 -0.05 -0.29 -0.04 0.03 0.04 16 1 -0.15 0.05 -0.14 0.31 -0.05 0.29 -0.04 0.03 -0.04 17 1 -0.16 0.03 0.12 0.33 -0.07 -0.25 -0.05 -0.01 0.03 18 6 0.00 -0.01 -0.02 0.00 0.00 0.01 0.01 -0.01 -0.02 19 1 0.07 0.07 0.35 0.00 -0.01 -0.13 0.11 0.08 0.30 20 1 -0.10 0.30 0.05 0.02 -0.09 0.00 -0.16 0.29 0.10 21 1 -0.06 -0.21 -0.01 0.00 0.09 -0.02 -0.13 -0.17 -0.07 22 1 -0.05 -0.01 0.03 0.03 0.01 -0.02 -0.02 0.03 0.00 23 6 0.01 0.02 0.01 0.00 -0.02 0.00 -0.02 -0.01 0.00 24 1 -0.02 0.05 0.12 -0.02 0.00 -0.13 0.07 -0.13 -0.15 25 1 0.00 -0.24 0.00 0.02 0.23 0.00 0.00 0.28 0.01 26 1 -0.12 -0.06 -0.17 0.05 0.03 0.17 0.21 0.10 0.20 52 53 54 A B A Frequencies -- 1536.5763 1541.9570 1541.9908 Red. masses -- 1.0576 1.0483 1.0456 Frc consts -- 1.4712 1.4685 1.4648 IR Inten -- 1.9341 15.3767 6.0452 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.01 -0.02 0.01 0.02 -0.01 0.01 2 6 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.03 0.01 0.01 -0.02 -0.01 -0.02 0.01 0.01 5 6 0.01 -0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 6 1 0.13 0.07 -0.20 0.14 0.03 0.13 -0.13 -0.02 -0.17 7 1 -0.17 0.24 -0.12 -0.17 0.01 -0.13 0.15 0.03 0.12 8 1 -0.15 -0.10 0.10 -0.18 0.15 0.17 0.16 -0.17 -0.16 9 1 -0.01 0.05 0.00 -0.01 0.06 -0.03 0.00 -0.02 0.03 10 6 -0.02 -0.02 0.00 0.02 -0.01 -0.02 -0.02 0.01 0.02 11 1 0.17 0.09 -0.25 -0.27 -0.11 -0.05 0.31 0.13 0.01 12 1 0.03 -0.09 0.22 -0.22 0.24 0.21 0.23 -0.27 -0.17 13 1 0.04 0.35 0.02 0.21 0.09 0.11 -0.21 -0.04 -0.10 14 1 0.05 -0.05 0.04 -0.07 0.01 -0.06 0.06 -0.04 0.04 15 1 0.04 -0.01 -0.04 -0.08 -0.01 0.06 0.05 0.01 -0.04 16 1 -0.04 0.01 -0.04 -0.08 -0.01 -0.06 -0.05 -0.01 -0.04 17 1 -0.05 0.05 0.04 -0.07 0.01 0.06 -0.06 0.04 0.04 18 6 -0.01 0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 19 1 -0.13 -0.07 -0.20 0.14 0.03 -0.13 0.13 0.02 -0.17 20 1 0.17 -0.24 -0.12 -0.17 0.01 0.13 -0.15 -0.03 0.12 21 1 0.15 0.10 0.10 -0.18 0.15 -0.17 -0.16 0.17 -0.16 22 1 0.01 -0.05 0.00 -0.01 0.06 0.03 0.00 0.02 0.03 23 6 0.02 0.02 0.00 0.02 -0.01 0.02 0.02 -0.01 0.02 24 1 -0.03 0.09 0.22 -0.22 0.24 -0.21 -0.23 0.27 -0.17 25 1 -0.04 -0.35 0.02 0.21 0.09 -0.11 0.21 0.04 -0.10 26 1 -0.17 -0.09 -0.25 -0.27 -0.11 0.05 -0.31 -0.13 0.01 55 56 57 A B A Frequencies -- 3001.2251 3001.9339 3011.2126 Red. masses -- 1.0833 1.0814 1.0589 Frc consts -- 5.7492 5.7417 5.6570 IR Inten -- 16.7398 5.0277 5.6642 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.05 0.03 0.00 0.05 -0.01 0.00 -0.01 2 6 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.05 -0.01 0.00 3 6 0.01 0.00 0.01 -0.01 0.00 0.01 -0.05 0.01 0.00 4 6 0.03 0.00 -0.05 0.03 0.00 -0.05 0.01 0.00 -0.01 5 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.01 -0.02 0.00 0.01 -0.03 0.00 0.02 -0.04 0.00 7 1 0.04 0.00 -0.05 0.03 0.00 -0.04 -0.02 0.00 0.03 8 1 -0.01 0.01 -0.02 -0.02 0.01 -0.03 -0.03 0.01 -0.04 9 1 -0.38 0.01 0.56 -0.38 0.01 0.56 -0.07 0.01 0.10 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.02 0.00 0.01 -0.02 0.00 0.01 -0.04 -0.01 12 1 0.01 0.01 0.00 0.01 0.01 0.00 0.04 0.03 0.00 13 1 0.04 0.00 -0.06 0.04 0.00 -0.06 -0.02 0.00 0.02 14 1 0.02 0.00 -0.02 0.09 -0.01 -0.14 0.23 -0.01 -0.37 15 1 -0.11 0.02 -0.13 0.03 -0.01 0.05 0.33 -0.07 0.42 16 1 0.11 -0.02 -0.13 0.03 -0.01 -0.05 -0.33 0.07 0.42 17 1 -0.02 0.00 -0.02 0.09 -0.01 0.14 -0.23 0.01 -0.37 18 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 19 1 -0.01 0.02 0.00 0.01 -0.03 0.00 -0.02 0.04 0.00 20 1 -0.04 0.00 -0.05 0.03 0.00 0.04 0.02 0.00 0.03 21 1 0.01 -0.01 -0.02 -0.02 0.01 0.03 0.03 -0.01 -0.04 22 1 0.38 -0.01 0.56 -0.38 0.01 -0.56 0.07 -0.01 0.10 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.04 -0.03 0.00 25 1 -0.04 0.00 -0.06 0.04 0.00 0.06 0.02 0.00 0.02 26 1 0.00 0.02 0.00 0.01 -0.02 0.00 -0.01 0.04 -0.01 58 59 60 B B A Frequencies -- 3017.1408 3034.4884 3034.6132 Red. masses -- 1.0640 1.0384 1.0364 Frc consts -- 5.7067 5.6338 5.6233 IR Inten -- 57.8827 46.5116 11.8850 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.05 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.05 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.00 0.00 0.02 0.02 0.00 0.02 0.02 0.00 6 1 -0.01 0.03 0.00 0.12 -0.27 -0.04 0.12 -0.27 -0.04 7 1 0.04 0.00 -0.06 -0.22 0.00 0.31 -0.22 0.00 0.31 8 1 0.03 -0.01 0.05 -0.16 0.06 -0.24 -0.17 0.07 -0.24 9 1 -0.07 0.00 0.10 0.02 0.00 -0.02 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.01 -0.01 0.02 0.01 -0.01 0.02 11 1 -0.01 0.01 0.00 -0.08 0.20 0.03 -0.08 0.21 0.03 12 1 0.01 0.01 0.00 -0.13 -0.11 -0.01 -0.14 -0.11 -0.01 13 1 0.02 0.00 -0.04 0.15 -0.01 -0.24 0.16 -0.01 -0.25 14 1 -0.16 0.01 0.26 0.04 0.00 -0.06 -0.02 0.00 0.03 15 1 -0.38 0.08 -0.48 -0.07 0.01 -0.08 0.00 0.00 0.00 16 1 -0.38 0.08 0.48 -0.07 0.01 0.08 0.00 0.00 0.00 17 1 -0.16 0.01 -0.26 0.04 0.00 0.06 0.02 0.00 0.03 18 6 -0.01 0.00 0.00 0.02 0.02 0.00 -0.02 -0.02 0.00 19 1 -0.01 0.03 0.00 0.12 -0.27 0.04 -0.12 0.27 -0.04 20 1 0.04 0.00 0.06 -0.22 0.00 -0.31 0.22 0.00 0.31 21 1 0.03 -0.01 -0.05 -0.16 0.06 0.24 0.17 -0.07 -0.24 22 1 -0.07 0.00 -0.10 0.02 0.00 0.02 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.01 -0.01 -0.02 -0.01 0.01 0.02 24 1 0.01 0.01 0.00 -0.13 -0.11 0.01 0.14 0.11 -0.01 25 1 0.02 0.00 0.04 0.15 -0.01 0.24 -0.16 0.01 -0.25 26 1 -0.01 0.01 0.00 -0.08 0.20 -0.03 0.08 -0.21 0.03 61 62 63 B A B Frequencies -- 3040.1540 3040.6648 3041.2556 Red. masses -- 1.0380 1.0393 1.0955 Frc consts -- 5.6524 5.6617 5.9697 IR Inten -- 29.8160 12.4899 8.3554 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 2 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.06 3 6 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 -0.06 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 5 6 -0.02 -0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.00 6 1 -0.09 0.19 0.03 0.09 -0.19 -0.03 0.03 -0.07 -0.01 7 1 0.15 0.00 -0.20 -0.16 0.00 0.22 -0.02 0.00 0.03 8 1 0.12 -0.04 0.17 -0.12 0.05 -0.18 -0.05 0.02 -0.07 9 1 0.02 0.00 -0.03 0.00 0.00 0.00 -0.06 0.00 0.10 10 6 0.01 -0.01 0.03 -0.01 0.01 -0.03 0.00 0.00 0.01 11 1 -0.11 0.29 0.04 0.11 -0.27 -0.04 -0.01 0.02 0.00 12 1 -0.20 -0.16 -0.01 0.19 0.16 0.01 0.02 0.02 0.00 13 1 0.22 -0.02 -0.36 -0.21 0.02 0.35 0.05 0.00 -0.07 14 1 0.01 0.00 -0.02 0.01 0.00 -0.01 -0.34 0.03 0.50 15 1 0.04 -0.01 0.05 -0.08 0.02 -0.10 0.20 -0.04 0.23 16 1 0.04 -0.01 -0.05 0.08 -0.02 -0.10 0.20 -0.04 -0.23 17 1 0.01 0.00 0.02 -0.01 0.00 -0.01 -0.34 0.03 -0.50 18 6 -0.02 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 19 1 -0.09 0.19 -0.03 -0.09 0.19 -0.03 0.03 -0.07 0.01 20 1 0.15 0.00 0.20 0.16 0.00 0.22 -0.02 0.00 -0.03 21 1 0.12 -0.04 -0.17 0.12 -0.05 -0.18 -0.05 0.02 0.07 22 1 0.02 0.00 0.03 0.00 0.00 0.00 -0.06 0.00 -0.10 23 6 0.01 -0.01 -0.03 0.01 -0.01 -0.03 0.00 0.00 -0.01 24 1 -0.20 -0.16 0.01 -0.19 -0.16 0.01 0.02 0.02 0.00 25 1 0.22 -0.02 0.36 0.21 -0.02 0.35 0.05 0.00 0.07 26 1 -0.11 0.29 -0.04 -0.11 0.27 -0.04 -0.01 0.02 0.00 64 65 66 A B A Frequencies -- 3064.8986 3096.2648 3096.3992 Red. masses -- 1.1024 1.1010 1.1011 Frc consts -- 6.1015 6.2191 6.2199 IR Inten -- 70.4988 5.7282 5.2696 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 -0.02 0.02 0.04 -0.02 0.02 0.04 6 1 -0.01 0.02 0.00 0.11 -0.25 -0.02 0.11 -0.25 -0.02 7 1 -0.03 0.00 0.04 0.21 0.01 -0.29 0.21 0.01 -0.29 8 1 0.05 -0.02 0.06 -0.10 0.04 -0.13 -0.10 0.04 -0.13 9 1 0.06 -0.01 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.01 0.00 0.03 -0.02 -0.03 0.03 -0.03 -0.03 11 1 -0.04 0.09 0.01 -0.14 0.36 0.04 -0.14 0.36 0.04 12 1 -0.01 -0.01 0.00 -0.07 -0.07 -0.01 -0.06 -0.07 -0.01 13 1 0.02 0.00 -0.04 -0.17 0.01 0.28 -0.17 0.01 0.28 14 1 0.31 -0.02 -0.46 0.00 0.00 0.00 0.01 0.00 -0.02 15 1 -0.26 0.05 -0.30 0.00 0.00 0.00 -0.01 0.00 -0.01 16 1 0.26 -0.05 -0.30 0.00 0.00 0.00 0.01 0.00 -0.01 17 1 -0.31 0.02 -0.46 0.00 0.00 0.00 -0.01 0.00 -0.02 18 6 0.00 0.00 -0.01 -0.02 0.02 -0.04 0.02 -0.02 0.04 19 1 0.01 -0.02 0.00 0.11 -0.25 0.02 -0.11 0.25 -0.02 20 1 0.03 0.00 0.04 0.21 0.01 0.29 -0.21 -0.01 -0.29 21 1 -0.05 0.02 0.06 -0.10 0.04 0.13 0.10 -0.04 -0.13 22 1 -0.06 0.01 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.01 0.00 0.03 -0.02 0.03 -0.03 0.03 -0.03 24 1 0.01 0.01 0.00 -0.07 -0.07 0.01 0.06 0.07 -0.01 25 1 -0.02 0.00 -0.04 -0.17 0.01 -0.28 0.17 -0.01 0.28 26 1 0.04 -0.09 0.01 -0.14 0.36 -0.04 0.14 -0.36 0.04 67 68 69 B A A Frequencies -- 3102.3170 3103.0040 3107.6217 Red. masses -- 1.1008 1.1005 1.1022 Frc consts -- 6.2423 6.2434 6.2713 IR Inten -- 40.3104 110.2197 6.4682 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 5 6 0.01 0.00 -0.05 -0.01 0.01 0.05 0.04 -0.05 0.02 6 1 -0.05 0.12 0.01 0.06 -0.14 -0.01 -0.20 0.46 0.07 7 1 -0.23 -0.01 0.30 0.22 0.01 -0.30 -0.01 -0.01 0.03 8 1 0.20 -0.07 0.27 -0.19 0.07 -0.25 -0.26 0.09 -0.37 9 1 -0.06 0.00 0.09 0.06 0.00 -0.09 -0.01 0.00 0.01 10 6 0.03 -0.02 -0.02 -0.03 0.02 0.02 0.01 0.00 -0.01 11 1 -0.13 0.33 0.03 0.12 -0.31 -0.03 -0.03 0.08 0.01 12 1 -0.03 -0.03 -0.01 0.06 0.06 0.01 -0.06 -0.05 -0.01 13 1 -0.15 0.01 0.25 0.16 -0.01 -0.26 -0.05 0.00 0.08 14 1 -0.02 0.00 0.03 0.04 0.00 -0.05 0.01 0.00 -0.02 15 1 0.01 -0.01 0.02 -0.04 0.01 -0.04 -0.01 0.00 -0.02 16 1 0.01 -0.01 -0.02 0.04 -0.01 -0.04 0.01 0.00 -0.02 17 1 -0.02 0.00 -0.03 -0.04 0.00 -0.05 -0.01 0.00 -0.02 18 6 0.01 0.00 0.05 0.01 -0.01 0.05 -0.04 0.05 0.02 19 1 -0.05 0.12 -0.01 -0.06 0.14 -0.01 0.20 -0.46 0.07 20 1 -0.23 -0.01 -0.30 -0.22 -0.01 -0.30 0.01 0.01 0.03 21 1 0.20 -0.07 -0.27 0.19 -0.07 -0.25 0.26 -0.09 -0.37 22 1 -0.06 0.00 -0.09 -0.06 0.00 -0.09 0.01 0.00 0.01 23 6 0.03 -0.02 0.02 0.03 -0.02 0.02 -0.01 0.00 -0.01 24 1 -0.03 -0.03 0.01 -0.06 -0.06 0.01 0.06 0.05 -0.01 25 1 -0.15 0.01 -0.25 -0.16 0.01 -0.26 0.05 0.00 0.08 26 1 -0.13 0.33 -0.03 -0.12 0.31 -0.03 0.03 -0.08 0.01 70 71 72 B A B Frequencies -- 3107.6565 3117.8865 3118.2772 Red. masses -- 1.1022 1.1003 1.1002 Frc consts -- 6.2715 6.3023 6.3029 IR Inten -- 97.6678 0.0404 79.6859 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.04 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.20 0.47 0.07 -0.02 0.04 0.01 0.01 -0.02 0.00 7 1 -0.02 -0.01 0.04 0.00 0.00 0.00 -0.01 0.00 0.01 8 1 -0.26 0.09 -0.37 -0.02 0.01 -0.02 0.02 -0.01 0.03 9 1 -0.01 0.00 0.02 0.01 0.00 -0.02 -0.02 0.00 0.03 10 6 0.01 0.00 -0.01 -0.04 -0.05 0.00 0.04 0.05 0.00 11 1 -0.04 0.10 0.01 -0.12 0.27 0.03 0.11 -0.25 -0.03 12 1 -0.04 -0.04 -0.01 0.48 0.39 0.05 -0.48 -0.40 -0.05 13 1 -0.05 0.00 0.09 0.07 -0.02 -0.12 -0.08 0.02 0.14 14 1 -0.01 0.00 0.01 -0.02 0.00 0.04 -0.03 0.00 0.04 15 1 -0.01 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 16 1 -0.01 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 17 1 -0.01 0.00 -0.01 0.02 0.00 0.04 -0.03 0.00 -0.04 18 6 0.04 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.20 0.47 -0.07 0.02 -0.04 0.01 0.01 -0.02 0.00 20 1 -0.02 -0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 -0.01 21 1 -0.26 0.09 0.37 0.02 -0.01 -0.02 0.02 -0.01 -0.03 22 1 -0.01 0.00 -0.02 -0.01 0.00 -0.02 -0.02 0.00 -0.03 23 6 0.01 0.00 0.01 0.04 0.05 0.00 0.04 0.05 0.00 24 1 -0.04 -0.04 0.01 -0.48 -0.39 0.05 -0.48 -0.40 0.05 25 1 -0.05 0.00 -0.09 -0.07 0.02 -0.12 -0.08 0.02 -0.14 26 1 -0.04 0.10 -0.01 0.12 -0.27 0.03 0.11 -0.25 0.03 ------------------- - 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Molecular mass: 114.14085 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 468.339635 2213.595278 2341.064483 X 0.051594 0.998668 0.000000 Y 0.998668 -0.051594 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.18494 0.03913 0.03700 Rotational constants (GHZ): 3.85349 0.81530 0.77091 Zero-point vibrational energy 647697.7 (Joules/Mol) 154.80347 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 60.05 115.41 175.24 210.48 320.86 (Kelvin) 329.10 357.45 368.10 378.70 442.00 555.86 566.91 624.05 666.68 703.65 1116.34 1162.41 1220.31 1345.16 1350.64 1357.36 1370.83 1402.77 1402.97 1407.56 1519.62 1542.01 1605.20 1695.10 1734.47 1735.05 1744.72 1826.16 1868.94 1924.34 1948.96 1993.05 1996.55 1999.68 2042.14 2060.74 2061.02 2086.55 2090.14 2168.00 2182.89 2187.30 2191.04 2197.30 2201.42 2209.12 2210.79 2218.53 2218.58 4318.09 4319.11 4332.46 4340.99 4365.95 4366.13 4374.10 4374.83 4375.68 4409.70 4454.83 4455.02 4463.54 4464.53 4471.17 4471.22 4485.94 4486.50 Zero-point correction= 0.246695 (Hartree/Particle) Thermal correction to Energy= 0.257609 Thermal correction to Enthalpy= 0.258553 Thermal correction to Gibbs Free Energy= 0.211271 Sum of electronic and zero-point Energies= -315.464815 Sum of electronic and thermal Energies= -315.453901 Sum of electronic and thermal Enthalpies= -315.452957 Sum of electronic and thermal Free Energies= -315.500239 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 161.652 39.899 99.513 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.112 Rotational 0.889 2.981 27.897 Vibrational 159.874 33.938 31.504 Vibration 1 0.594 1.981 5.175 Vibration 2 0.600 1.963 3.886 Vibration 3 0.609 1.931 3.072 Vibration 4 0.617 1.907 2.720 Vibration 5 0.649 1.806 1.935 Vibration 6 0.651 1.797 1.889 Vibration 7 0.662 1.765 1.742 Vibration 8 0.666 1.753 1.690 Vibration 9 0.670 1.740 1.640 Vibration 10 0.697 1.660 1.377 Vibration 11 0.755 1.499 1.014 Vibration 12 0.761 1.483 0.985 Vibration 13 0.794 1.397 0.847 Vibration 14 0.821 1.331 0.756 Vibration 15 0.845 1.274 0.686 Q Log10(Q) Ln(Q) Total Bot 0.664245D-97 -97.177671 -223.759858 Total V=0 0.196755D+17 16.293927 37.518153 Vib (Bot) 0.497003-110 -110.303641 -253.983519 Vib (Bot) 1 0.495644D+01 0.695170 1.600687 Vib (Bot) 2 0.256734D+01 0.409484 0.942871 Vib (Bot) 3 0.167716D+01 0.224575 0.517102 Vib (Bot) 4 0.138754D+01 0.142246 0.327533 Vib (Bot) 5 0.885841D+00 -0.052644 -0.121218 Vib (Bot) 6 0.861539D+00 -0.064725 -0.149035 Vib (Bot) 7 0.786170D+00 -0.104484 -0.240583 Vib (Bot) 8 0.760731D+00 -0.118769 -0.273475 Vib (Bot) 9 0.736762D+00 -0.132673 -0.305490 Vib (Bot) 10 0.616519D+00 -0.210054 -0.483666 Vib (Bot) 11 0.465910D+00 -0.331698 -0.763763 Vib (Bot) 12 0.454321D+00 -0.342637 -0.788951 Vib (Bot) 13 0.400544D+00 -0.397350 -0.914932 Vib (Bot) 14 0.366044D+00 -0.436466 -1.005001 Vib (Bot) 15 0.339309D+00 -0.469405 -1.080844 Vib (V=0) 0.147217D+04 3.167957 7.294491 Vib (V=0) 1 0.548159D+01 0.738907 1.701396 Vib (V=0) 2 0.311558D+01 0.493539 1.136414 Vib (V=0) 3 0.225010D+01 0.352203 0.810977 Vib (V=0) 4 0.197488D+01 0.295541 0.680508 Vib (V=0) 5 0.151721D+01 0.181045 0.416872 Vib (V=0) 6 0.149612D+01 0.174966 0.402873 Vib (V=0) 7 0.143170D+01 0.155852 0.358862 Vib (V=0) 8 0.141034D+01 0.149323 0.343828 Vib (V=0) 9 0.139040D+01 0.143141 0.329594 Vib (V=0) 10 0.129379D+01 0.111862 0.257572 Vib (V=0) 11 0.118343D+01 0.073141 0.168414 Vib (V=0) 12 0.117558D+01 0.070252 0.161761 Vib (V=0) 13 0.114065D+01 0.057153 0.131600 Vib (V=0) 14 0.111967D+01 0.049089 0.113032 Vib (V=0) 15 0.110426D+01 0.043071 0.099176 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.479310D+08 7.680617 17.685274 Rotational 0.278838D+06 5.445353 12.538388 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025474 0.000012635 0.000002596 2 6 0.000000969 -0.000008690 0.000001756 3 6 -0.000001617 -0.000008766 -0.000000297 4 6 -0.000024490 0.000013871 -0.000004812 5 6 -0.000015538 -0.000019619 -0.000032546 6 1 -0.000000775 0.000008511 -0.000020850 7 1 0.000000681 0.000003323 0.000000358 8 1 0.000006949 0.000000450 0.000009113 9 1 0.000003100 0.000012463 0.000002550 10 6 0.000026619 -0.000030853 -0.000020552 11 1 -0.000008582 0.000003440 -0.000011178 12 1 0.000002014 0.000000567 0.000019267 13 1 -0.000008254 0.000006609 0.000002399 14 1 -0.000004113 0.000001284 0.000013700 15 1 -0.000007940 0.000006874 0.000006592 16 1 0.000008383 0.000005083 -0.000007591 17 1 0.000004112 -0.000001311 -0.000013698 18 6 0.000014251 -0.000015043 0.000035443 19 1 0.000001527 0.000011770 0.000019154 20 1 -0.000000436 0.000003259 -0.000000908 21 1 -0.000006953 -0.000000556 -0.000009104 22 1 -0.000002190 0.000012061 -0.000004600 23 6 -0.000028691 -0.000024974 0.000025219 24 1 -0.000002086 -0.000002488 -0.000019106 25 1 0.000008703 0.000005494 -0.000003410 26 1 0.000008881 0.000004604 0.000010506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035443 RMS 0.000012959 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052452 RMS 0.000011794 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 --- 0.00166 0.00192 0.00213 0.00295 0.00295 Eigenvalues --- 0.00337 0.00385 0.03324 0.03502 0.03601 Eigenvalues --- 0.03835 0.03999 0.04105 0.04352 0.04370 Eigenvalues --- 0.04525 0.04578 0.04765 0.04770 0.04813 Eigenvalues --- 0.04822 0.04869 0.04873 0.04935 0.04948 Eigenvalues --- 0.07408 0.07823 0.10308 0.12269 0.12395 Eigenvalues --- 0.12401 0.12785 0.12863 0.12989 0.13083 Eigenvalues --- 0.13600 0.13651 0.14559 0.14564 0.15312 Eigenvalues --- 0.15335 0.18035 0.18271 0.18332 0.18561 Eigenvalues --- 0.20525 0.22632 0.26893 0.27667 0.28279 Eigenvalues --- 0.28346 0.29149 0.29999 0.31274 0.32219 Eigenvalues --- 0.32333 0.32534 0.32750 0.33180 0.33264 Eigenvalues --- 0.33265 0.33415 0.33433 0.33516 0.33564 Eigenvalues --- 0.33599 0.33864 0.33875 0.34433 0.34467 Eigenvalues --- 0.34658 0.34664 Angle between quadratic step and forces= 72.16 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00060417 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 8.03D-12 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91466 -0.00005 0.00000 -0.00014 -0.00014 2.91452 R2 2.90253 -0.00003 0.00000 -0.00006 -0.00006 2.90247 R3 2.08146 0.00001 0.00000 0.00002 0.00002 2.08148 R4 2.90366 0.00001 0.00000 0.00000 0.00000 2.90366 R5 2.90289 -0.00005 0.00000 -0.00018 -0.00018 2.90270 R6 2.07963 0.00000 0.00000 -0.00001 -0.00001 2.07962 R7 2.07801 -0.00001 0.00000 -0.00002 -0.00002 2.07799 R8 2.91466 -0.00005 0.00000 -0.00014 -0.00014 2.91452 R9 2.07801 -0.00001 0.00000 -0.00002 -0.00002 2.07799 R10 2.07963 0.00000 0.00000 -0.00001 -0.00001 2.07962 R11 2.90253 -0.00003 0.00000 -0.00006 -0.00006 2.90247 R12 2.08146 0.00001 0.00000 0.00002 0.00002 2.08148 R13 2.90366 0.00001 0.00000 0.00000 0.00000 2.90366 R14 2.07226 -0.00002 0.00000 -0.00004 -0.00004 2.07222 R15 2.07501 0.00000 0.00000 -0.00001 -0.00001 2.07499 R16 2.07237 0.00000 0.00000 0.00000 0.00000 2.07237 R17 2.07233 -0.00001 0.00000 -0.00002 -0.00002 2.07231 R18 2.06969 -0.00001 0.00000 -0.00001 -0.00001 2.06968 R19 2.07562 -0.00001 0.00000 -0.00004 -0.00004 2.07558 R20 2.07226 -0.00002 0.00000 -0.00004 -0.00004 2.07222 R21 2.07501 0.00000 0.00000 -0.00001 -0.00001 2.07499 R22 2.07237 0.00000 0.00000 0.00000 0.00000 2.07237 R23 2.06969 -0.00001 0.00000 -0.00001 -0.00001 2.06968 R24 2.07562 -0.00001 0.00000 -0.00004 -0.00004 2.07558 R25 2.07233 -0.00001 0.00000 -0.00002 -0.00002 2.07231 A1 1.92912 -0.00003 0.00000 -0.00025 -0.00025 1.92888 A2 1.87693 0.00001 0.00000 0.00015 0.00015 1.87708 A3 1.96367 0.00001 0.00000 -0.00003 -0.00003 1.96364 A4 1.88049 0.00000 0.00000 0.00003 0.00003 1.88051 A5 1.92903 0.00001 0.00000 -0.00002 -0.00002 1.92901 A6 1.88131 0.00000 0.00000 0.00014 0.00014 1.88145 A7 2.00554 0.00000 0.00000 0.00000 0.00000 2.00554 A8 1.89075 0.00000 0.00000 -0.00004 -0.00004 1.89072 A9 1.89393 -0.00001 0.00000 -0.00010 -0.00010 1.89383 A10 1.89525 0.00000 0.00000 -0.00006 -0.00006 1.89518 A11 1.92162 0.00001 0.00000 0.00011 0.00011 1.92172 A12 1.85027 0.00001 0.00000 0.00011 0.00011 1.85038 A13 2.00554 0.00000 0.00000 0.00000 0.00000 2.00554 A14 1.92162 0.00001 0.00000 0.00011 0.00011 1.92172 A15 1.89525 0.00000 0.00000 -0.00006 -0.00006 1.89518 A16 1.89393 -0.00001 0.00000 -0.00010 -0.00010 1.89383 A17 1.89075 0.00000 0.00000 -0.00004 -0.00004 1.89072 A18 1.85027 0.00001 0.00000 0.00011 0.00011 1.85038 A19 1.92912 -0.00003 0.00000 -0.00025 -0.00025 1.92888 A20 1.87693 0.00001 0.00000 0.00015 0.00015 1.87708 A21 1.96367 0.00001 0.00000 -0.00003 -0.00003 1.96364 A22 1.88049 0.00000 0.00000 0.00003 0.00003 1.88051 A23 1.92903 0.00001 0.00000 -0.00002 -0.00002 1.92901 A24 1.88131 0.00000 0.00000 0.00014 0.00014 1.88145 A25 1.94282 -0.00001 0.00000 -0.00001 -0.00001 1.94281 A26 1.93584 0.00000 0.00000 0.00004 0.00004 1.93587 A27 1.94388 0.00001 0.00000 0.00008 0.00008 1.94396 A28 1.87738 0.00000 0.00000 0.00003 0.00003 1.87741 A29 1.88245 -0.00001 0.00000 -0.00014 -0.00014 1.88231 A30 1.87858 0.00000 0.00000 0.00000 0.00000 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I WOULD NOT CHANGE IT. -- W. SHAKESPEARE AS YOU LIKE IT, ACT II, SCENE 1. Job cpu time: 0 days 0 hours 7 minutes 7.8 seconds. File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon May 20 20:17:39 2019.