Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09/g09/l1.exe /home/scan-user-1/run/22270/Gau-19478.inp -scrdir=/home/scan-user-1/run/22270/ Entering Link 1 = /apps/gaussian/g09/g09/l1.exe PID= 19479. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 17-Dec-2009 ****************************************** %nprocshared=2 Will use up to 2 processors via shared memory. %mem=3600MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3283740.cx1/rwf -------------------------------------- # opt b3lyp/6-31g(d) 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=15/3(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=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------- Title Card Required -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 2 B8 1 A7 3 D6 0 H 3 B9 2 A8 1 D7 0 H 3 B10 2 A9 1 D8 0 H 4 B11 3 A10 2 D9 0 H 4 B12 3 A11 2 D10 0 H 5 B13 4 A12 3 D11 0 H 6 B14 5 A13 4 D12 0 H 6 B15 5 A14 4 D13 0 Variables: B1 1.33352 B2 1.50421 B3 1.54808 B4 1.50421 B5 1.33352 B6 1.08851 B7 1.08685 B8 1.09187 B9 1.09971 B10 1.09797 B11 1.09797 B12 1.09971 B13 1.09187 B14 1.08685 B15 1.08851 A1 125.28577 A2 112.6751 A3 112.67508 A4 125.28578 A5 121.65147 A6 121.86907 A7 118.98097 A8 109.78371 A9 109.73457 A10 109.61094 A11 108.19066 A12 115.72863 A13 121.86916 A14 121.65142 D1 -118.58805 D2 180. D3 118.58778 D4 -0.71873 D5 179.56439 D6 -179.17734 D7 120.75903 D8 3.84556 D9 -57.49708 D10 58.43859 D11 -60.61282 D12 -179.56379 D13 0.71875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3335 estimate D2E/DX2 ! ! R2 R(1,7) 1.0885 estimate D2E/DX2 ! ! R3 R(1,8) 1.0868 estimate D2E/DX2 ! ! R4 R(2,3) 1.5042 estimate D2E/DX2 ! ! R5 R(2,9) 1.0919 estimate D2E/DX2 ! ! R6 R(3,4) 1.5481 estimate D2E/DX2 ! ! R7 R(3,10) 1.0997 estimate D2E/DX2 ! ! R8 R(3,11) 1.098 estimate D2E/DX2 ! ! R9 R(4,5) 1.5042 estimate D2E/DX2 ! ! R10 R(4,12) 1.098 estimate D2E/DX2 ! ! R11 R(4,13) 1.0997 estimate D2E/DX2 ! ! R12 R(5,6) 1.3335 estimate D2E/DX2 ! ! R13 R(5,14) 1.0919 estimate D2E/DX2 ! ! R14 R(6,15) 1.0868 estimate D2E/DX2 ! ! R15 R(6,16) 1.0885 estimate D2E/DX2 ! ! A1 A(2,1,7) 121.6515 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.8691 estimate D2E/DX2 ! ! A3 A(7,1,8) 116.4789 estimate D2E/DX2 ! ! A4 A(1,2,3) 125.2858 estimate D2E/DX2 ! ! A5 A(1,2,9) 118.981 estimate D2E/DX2 ! ! A6 A(3,2,9) 115.7286 estimate D2E/DX2 ! ! A7 A(2,3,4) 112.6751 estimate D2E/DX2 ! ! A8 A(2,3,10) 109.7837 estimate D2E/DX2 ! ! A9 A(2,3,11) 109.7346 estimate D2E/DX2 ! ! A10 A(4,3,10) 108.1907 estimate D2E/DX2 ! ! A11 A(4,3,11) 109.6109 estimate D2E/DX2 ! ! A12 A(10,3,11) 106.6559 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.6751 estimate D2E/DX2 ! ! A14 A(3,4,12) 109.6109 estimate D2E/DX2 ! ! A15 A(3,4,13) 108.1907 estimate D2E/DX2 ! ! A16 A(5,4,12) 109.7345 estimate D2E/DX2 ! ! A17 A(5,4,13) 109.7838 estimate D2E/DX2 ! ! A18 A(12,4,13) 106.656 estimate D2E/DX2 ! ! A19 A(4,5,6) 125.2858 estimate D2E/DX2 ! ! A20 A(4,5,14) 115.7286 estimate D2E/DX2 ! ! A21 A(6,5,14) 118.9809 estimate D2E/DX2 ! ! A22 A(5,6,15) 121.8692 estimate D2E/DX2 ! ! A23 A(5,6,16) 121.6514 estimate D2E/DX2 ! ! A24 A(15,6,16) 116.4789 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -0.7187 estimate D2E/DX2 ! ! D2 D(7,1,2,9) -179.8961 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.5644 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.387 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -118.5881 estimate D2E/DX2 ! ! D6 D(1,2,3,10) 120.759 estimate D2E/DX2 ! ! D7 D(1,2,3,11) 3.8456 estimate D2E/DX2 ! ! D8 D(9,2,3,4) 60.6131 estimate D2E/DX2 ! ! D9 D(9,2,3,10) -60.0398 estimate D2E/DX2 ! ! D10 D(9,2,3,11) -176.9533 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D12 D(2,3,4,12) -57.4971 estimate D2E/DX2 ! ! D13 D(2,3,4,13) 58.4386 estimate D2E/DX2 ! ! D14 D(10,3,4,5) -58.4387 estimate D2E/DX2 ! ! D15 D(10,3,4,12) 64.0643 estimate D2E/DX2 ! ! D16 D(10,3,4,13) 179.9999 estimate D2E/DX2 ! ! D17 D(11,3,4,5) 57.4969 estimate D2E/DX2 ! ! D18 D(11,3,4,12) 179.9998 estimate D2E/DX2 ! ! D19 D(11,3,4,13) -64.0645 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 118.5878 estimate D2E/DX2 ! ! D21 D(3,4,5,14) -60.6128 estimate D2E/DX2 ! ! D22 D(12,4,5,6) -3.8457 estimate D2E/DX2 ! ! D23 D(12,4,5,14) 176.9537 estimate D2E/DX2 ! ! D24 D(13,4,5,6) -120.7593 estimate D2E/DX2 ! ! D25 D(13,4,5,14) 60.0401 estimate D2E/DX2 ! ! D26 D(4,5,6,15) -179.5638 estimate D2E/DX2 ! ! D27 D(4,5,6,16) 0.7188 estimate D2E/DX2 ! ! D28 D(14,5,6,15) -0.387 estimate D2E/DX2 ! ! D29 D(14,5,6,16) 179.8955 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. 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 1.333519 3 6 0 1.227858 0.000000 2.202433 4 6 0 1.320174 -1.254274 3.105113 5 6 0 2.548032 -1.254274 3.974027 6 6 0 2.548032 -1.254269 5.307546 7 1 0 0.926525 0.011623 -0.571195 8 1 0 -0.922984 -0.007017 -0.573833 9 1 0 -0.955047 -0.013714 1.862550 10 1 0 1.225983 0.889231 2.849445 11 1 0 2.126139 0.069313 1.574884 12 1 0 0.421894 -1.323586 3.732664 13 1 0 1.322048 -2.143505 2.458101 14 1 0 3.503079 -1.240556 3.444997 15 1 0 3.471016 -1.247242 5.881380 16 1 0 1.621506 -1.265887 5.878741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333519 0.000000 3 C 2.521577 1.504210 0.000000 4 C 3.599693 2.540592 1.548082 0.000000 5 C 4.884522 3.877880 2.540592 1.504209 0.000000 6 C 6.019610 4.884522 3.599691 2.521576 1.333519 7 H 1.088507 2.118141 2.789973 3.908030 4.989070 8 H 1.086846 2.118948 3.511955 4.485761 5.855479 9 H 2.093178 1.091868 2.209249 2.873949 4.274212 10 H 3.226934 2.142848 1.099709 2.160753 2.758099 11 H 2.646797 2.140918 1.097967 2.177857 2.772320 12 H 3.982795 2.772322 2.177857 1.097967 2.140916 13 H 3.519188 2.758099 2.160753 1.099709 2.142848 14 H 5.067400 4.274211 2.873947 2.209249 1.091868 15 H 6.942204 5.855476 4.485757 3.511955 2.118949 16 H 6.228270 4.989068 3.908026 2.789973 2.118141 6 7 8 9 10 6 C 0.000000 7 H 6.228272 0.000000 8 H 6.942205 1.849605 0.000000 9 H 5.067400 3.076373 2.436603 0.000000 10 H 3.519185 3.544100 4.140067 2.558547 0.000000 11 H 3.982791 2.459280 3.730947 3.095699 1.762683 12 H 2.646794 4.534384 4.699784 2.666282 2.514596 13 H 3.226936 3.738670 4.335594 3.174249 3.059390 14 H 2.093178 4.933191 6.104313 4.887143 3.174246 15 H 1.086845 7.049461 7.906653 6.104311 4.335587 16 H 1.088507 6.611861 7.049460 4.933189 3.738664 11 12 13 14 15 11 H 0.000000 12 H 3.082309 0.000000 13 H 2.514597 1.762684 0.000000 14 H 2.666278 3.095698 2.558550 0.000000 15 H 4.699778 3.730945 4.140071 2.436604 0.000000 16 H 4.534379 2.459277 3.544103 3.076373 1.849605 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999175 0.203171 0.150323 2 6 0 1.879457 -0.441048 -0.180565 3 6 0 0.560298 0.212138 -0.490103 4 6 0 -0.560299 -0.212138 0.490106 5 6 0 -1.879458 0.441048 0.180567 6 6 0 -2.999175 -0.203171 -0.150325 7 1 0 3.036870 1.289390 0.209948 8 1 0 3.922397 -0.326542 0.370095 9 1 0 1.890331 -1.531936 -0.225527 10 1 0 0.243595 -0.053248 -1.509234 11 1 0 0.673513 1.304068 -0.470045 12 1 0 -0.673516 -1.304068 0.470045 13 1 0 -0.243595 0.053247 1.509237 14 1 0 -1.890331 1.531936 0.225525 15 1 0 -3.922394 0.326541 -0.370108 16 1 0 -3.036867 -1.289390 -0.209955 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2772829 1.3347689 1.3143451 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4859498422 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759229. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611710350 A.U. after 13 cycles Convg = 0.2480D-08 -V/T = 2.0103 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63050 Alpha occ. eigenvalues -- -0.55582 -0.54729 -0.47485 -0.45812 -0.43915 Alpha occ. eigenvalues -- -0.40102 -0.39953 -0.38019 -0.35062 -0.33828 Alpha occ. eigenvalues -- -0.32901 -0.25909 -0.24665 Alpha virt. eigenvalues -- 0.01994 0.02740 0.10998 0.11370 0.12809 Alpha virt. eigenvalues -- 0.14703 0.15083 0.15795 0.18784 0.18827 Alpha virt. eigenvalues -- 0.19139 0.20592 0.24366 0.29684 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37742 0.48794 0.51648 0.53035 Alpha virt. eigenvalues -- 0.53184 0.54845 0.58048 0.60560 0.60760 Alpha virt. eigenvalues -- 0.65082 0.66974 0.67848 0.68781 0.70383 Alpha virt. eigenvalues -- 0.74651 0.76287 0.79367 0.83501 0.84898 Alpha virt. eigenvalues -- 0.86694 0.87552 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93340 0.95924 0.96570 0.99380 1.10445 Alpha virt. eigenvalues -- 1.17506 1.18920 1.30453 1.30960 1.33667 Alpha virt. eigenvalues -- 1.37832 1.47344 1.48766 1.60933 1.62171 Alpha virt. eigenvalues -- 1.67715 1.71123 1.75447 1.85542 1.90208 Alpha virt. eigenvalues -- 1.91168 1.94121 1.98934 1.99918 2.01713 Alpha virt. eigenvalues -- 2.08914 2.13631 2.20150 2.23356 2.25379 Alpha virt. eigenvalues -- 2.34890 2.35739 2.41823 2.46360 2.51944 Alpha virt. eigenvalues -- 2.59878 2.61720 2.78459 2.78807 2.85127 Alpha virt. eigenvalues -- 2.93622 4.10563 4.12832 4.18609 4.32153 Alpha virt. eigenvalues -- 4.39383 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007050 0.684987 -0.032343 -0.001595 -0.000045 -0.000001 2 C 0.684987 4.770391 0.388361 -0.041030 0.003959 -0.000045 3 C -0.032343 0.388361 5.054532 0.351929 -0.041030 -0.001595 4 C -0.001595 -0.041030 0.351929 5.054532 0.388361 -0.032343 5 C -0.000045 0.003959 -0.041030 0.388361 4.770392 0.684987 6 C -0.000001 -0.000045 -0.001595 -0.032343 0.684987 5.007050 7 H 0.368717 -0.035268 -0.012413 0.000191 -0.000008 0.000000 8 H 0.365379 -0.024702 0.004904 -0.000103 0.000002 0.000000 9 H -0.047489 0.367101 -0.056899 -0.002107 0.000030 0.000000 10 H 0.000816 -0.032391 0.363104 -0.044004 0.000502 0.001651 11 H -0.006775 -0.037947 0.367802 -0.038447 -0.002065 0.000082 12 H 0.000082 -0.002065 -0.038447 0.367802 -0.037947 -0.006775 13 H 0.001651 0.000502 -0.044004 0.363104 -0.032391 0.000816 14 H 0.000000 0.000030 -0.002107 -0.056899 0.367101 -0.047489 15 H 0.000000 0.000002 -0.000103 0.004904 -0.024702 0.365379 16 H 0.000000 -0.000008 0.000191 -0.012413 -0.035268 0.368717 7 8 9 10 11 12 1 C 0.368717 0.365379 -0.047489 0.000816 -0.006775 0.000082 2 C -0.035268 -0.024702 0.367101 -0.032391 -0.037947 -0.002065 3 C -0.012413 0.004904 -0.056899 0.363104 0.367802 -0.038447 4 C 0.000191 -0.000103 -0.002107 -0.044004 -0.038447 0.367802 5 C -0.000008 0.000002 0.000030 0.000502 -0.002065 -0.037947 6 C 0.000000 0.000000 0.000000 0.001651 0.000082 -0.006775 7 H 0.574892 -0.043773 0.006120 0.000154 0.007093 0.000020 8 H -0.043773 0.568439 -0.008201 -0.000207 0.000054 0.000005 9 H 0.006120 -0.008201 0.610143 -0.001951 0.005400 0.004042 10 H 0.000154 -0.000207 -0.001951 0.596271 -0.035495 -0.004591 11 H 0.007093 0.000054 0.005400 -0.035495 0.597703 0.005350 12 H 0.000020 0.000005 0.004042 -0.004591 0.005350 0.597703 13 H 0.000066 -0.000051 -0.000168 0.006301 -0.004591 -0.035495 14 H 0.000000 0.000000 0.000006 -0.000168 0.004042 0.005400 15 H 0.000000 0.000000 0.000000 -0.000051 0.000005 0.000054 16 H 0.000000 0.000000 0.000000 0.000066 0.000020 0.007093 13 14 15 16 1 C 0.001651 0.000000 0.000000 0.000000 2 C 0.000502 0.000030 0.000002 -0.000008 3 C -0.044004 -0.002107 -0.000103 0.000191 4 C 0.363104 -0.056899 0.004904 -0.012413 5 C -0.032391 0.367101 -0.024702 -0.035268 6 C 0.000816 -0.047489 0.365379 0.368717 7 H 0.000066 0.000000 0.000000 0.000000 8 H -0.000051 0.000000 0.000000 0.000000 9 H -0.000168 0.000006 0.000000 0.000000 10 H 0.006301 -0.000168 -0.000051 0.000066 11 H -0.004591 0.004042 0.000005 0.000020 12 H -0.035495 0.005400 0.000054 0.007093 13 H 0.596271 -0.001951 -0.000207 0.000154 14 H -0.001951 0.610144 -0.008201 0.006120 15 H -0.000207 -0.008201 0.568439 -0.043773 16 H 0.000154 0.006120 -0.043773 0.574892 Mulliken atomic charges: 1 1 C -0.340435 2 C -0.041879 3 C -0.301883 4 C -0.301883 5 C -0.041879 6 C -0.340435 7 H 0.134209 8 H 0.138254 9 H 0.123972 10 H 0.149994 11 H 0.137768 12 H 0.137768 13 H 0.149994 14 H 0.123972 15 H 0.138254 16 H 0.134209 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067972 2 C 0.082093 3 C -0.014121 4 C -0.014121 5 C 0.082093 6 C -0.067972 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 926.2720 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3820 YY= -35.8018 ZZ= -40.5344 XY= -0.1567 XZ= 1.1433 YZ= 0.4381 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1426 YY= 2.4376 ZZ= -2.2950 XY= -0.1567 XZ= 1.1433 YZ= 0.4381 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0002 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5340 YYYY= -100.4546 ZZZZ= -83.7476 XXXY= -8.2916 XXXZ= 27.3128 YYYX= 1.1986 YYYZ= 0.9521 ZZZX= -0.3391 ZZZY= 0.9001 XXYY= -187.1081 XXZZ= -215.9067 YYZZ= -33.4083 XXYZ= 0.2013 YYXZ= 0.4446 ZZXY= -0.0973 N-N= 2.114859498422D+02 E-N=-9.649384802646D+02 KE= 2.322230978096D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005416 -0.000008933 0.000018222 2 6 -0.000008566 -0.000021270 -0.000027036 3 6 0.000026035 0.000031316 0.000011500 4 6 -0.000026348 -0.000031437 -0.000011411 5 6 0.000009056 0.000021842 0.000027714 6 6 0.000004863 0.000009399 -0.000018482 7 1 0.000004796 0.000005594 -0.000004014 8 1 0.000003033 0.000012043 -0.000009851 9 1 0.000005384 0.000014448 0.000011551 10 1 0.000007131 -0.000004139 0.000005069 11 1 -0.000004636 -0.000008540 -0.000000654 12 1 0.000004640 0.000008447 0.000000376 13 1 -0.000007168 0.000004128 -0.000004974 14 1 -0.000005337 -0.000014754 -0.000011682 15 1 -0.000002892 -0.000012302 0.000009777 16 1 -0.000004573 -0.000005841 0.000003893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031437 RMS 0.000013584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015914 RMS 0.000006618 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00710 0.00710 0.01646 0.01646 Eigenvalues --- 0.02968 0.02968 0.02968 0.02968 0.04046 Eigenvalues --- 0.04046 0.05404 0.05404 0.09356 0.09356 Eigenvalues --- 0.12850 0.12850 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21944 0.21944 Eigenvalues --- 0.22000 0.22000 0.27815 0.31940 0.31940 Eigenvalues --- 0.33714 0.33714 0.33908 0.33908 0.34598 Eigenvalues --- 0.34598 0.34986 0.34986 0.35180 0.35180 Eigenvalues --- 0.58682 0.586821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.30451518D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008080 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51999 0.00000 0.00000 -0.00001 -0.00001 2.51998 R2 2.05698 0.00001 0.00000 0.00001 0.00001 2.05699 R3 2.05384 0.00000 0.00000 0.00001 0.00001 2.05385 R4 2.84254 0.00001 0.00000 0.00004 0.00004 2.84259 R5 2.06333 0.00000 0.00000 0.00001 0.00001 2.06334 R6 2.92545 0.00000 0.00000 0.00000 0.00000 2.92545 R7 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 R8 2.07486 -0.00001 0.00000 -0.00002 -0.00002 2.07484 R9 2.84254 0.00001 0.00000 0.00004 0.00004 2.84259 R10 2.07486 -0.00001 0.00000 -0.00002 -0.00002 2.07484 R11 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 R12 2.51999 0.00000 0.00000 -0.00001 -0.00001 2.51998 R13 2.06333 0.00000 0.00000 0.00001 0.00001 2.06334 R14 2.05384 0.00000 0.00000 0.00001 0.00001 2.05385 R15 2.05698 0.00000 0.00000 0.00001 0.00001 2.05699 A1 2.12322 0.00000 0.00000 -0.00003 -0.00003 2.12319 A2 2.12702 0.00001 0.00000 0.00008 0.00008 2.12709 A3 2.03294 -0.00001 0.00000 -0.00005 -0.00005 2.03289 A4 2.18665 0.00000 0.00000 0.00000 0.00000 2.18665 A5 2.07661 0.00001 0.00000 0.00008 0.00008 2.07669 A6 2.01984 -0.00001 0.00000 -0.00007 -0.00007 2.01977 A7 1.96655 -0.00002 0.00000 -0.00009 -0.00009 1.96646 A8 1.91609 0.00001 0.00000 0.00009 0.00009 1.91618 A9 1.91523 0.00000 0.00000 -0.00003 -0.00003 1.91520 A10 1.88828 0.00000 0.00000 -0.00001 -0.00001 1.88827 A11 1.91307 0.00000 0.00000 -0.00001 -0.00001 1.91306 A12 1.86150 0.00000 0.00000 0.00006 0.00006 1.86155 A13 1.96655 -0.00002 0.00000 -0.00009 -0.00009 1.96646 A14 1.91307 0.00000 0.00000 -0.00001 -0.00001 1.91306 A15 1.88828 0.00000 0.00000 -0.00001 -0.00001 1.88827 A16 1.91523 0.00000 0.00000 -0.00002 -0.00002 1.91520 A17 1.91609 0.00001 0.00000 0.00009 0.00009 1.91618 A18 1.86150 0.00000 0.00000 0.00006 0.00006 1.86155 A19 2.18665 0.00000 0.00000 0.00000 0.00000 2.18665 A20 2.01985 -0.00001 0.00000 -0.00007 -0.00007 2.01977 A21 2.07661 0.00001 0.00000 0.00008 0.00008 2.07669 A22 2.12702 0.00001 0.00000 0.00007 0.00007 2.12709 A23 2.12322 0.00000 0.00000 -0.00003 -0.00003 2.12319 A24 2.03294 -0.00001 0.00000 -0.00005 -0.00005 2.03289 D1 -0.01254 0.00000 0.00000 -0.00002 -0.00002 -0.01256 D2 -3.13978 -0.00001 0.00000 -0.00034 -0.00034 -3.14011 D3 3.13399 0.00001 0.00000 0.00035 0.00035 3.13434 D4 0.00676 0.00000 0.00000 0.00003 0.00003 0.00678 D5 -2.06975 0.00000 0.00000 -0.00007 -0.00007 -2.06983 D6 2.10764 0.00000 0.00000 -0.00006 -0.00006 2.10758 D7 0.06712 -0.00001 0.00000 -0.00017 -0.00017 0.06695 D8 1.05790 0.00000 0.00000 0.00024 0.00024 1.05814 D9 -1.04789 0.00001 0.00000 0.00025 0.00025 -1.04765 D10 -3.08842 0.00000 0.00000 0.00014 0.00014 -3.08828 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 -1.00351 -0.00001 0.00000 -0.00010 -0.00010 -1.00361 D13 1.01995 0.00000 0.00000 -0.00005 -0.00005 1.01990 D14 -1.01995 0.00000 0.00000 0.00005 0.00005 -1.01990 D15 1.11813 0.00000 0.00000 -0.00005 -0.00005 1.11808 D16 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 1.00351 0.00001 0.00000 0.00011 0.00011 1.00362 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -1.11814 0.00000 0.00000 0.00006 0.00006 -1.11808 D20 2.06975 0.00000 0.00000 0.00008 0.00008 2.06983 D21 -1.05789 0.00000 0.00000 -0.00024 -0.00024 -1.05814 D22 -0.06712 0.00001 0.00000 0.00018 0.00018 -0.06694 D23 3.08842 0.00000 0.00000 -0.00015 -0.00015 3.08828 D24 -2.10765 0.00000 0.00000 0.00007 0.00007 -2.10758 D25 1.04790 -0.00001 0.00000 -0.00025 -0.00025 1.04764 D26 -3.13398 -0.00001 0.00000 -0.00036 -0.00036 -3.13434 D27 0.01254 0.00000 0.00000 0.00002 0.00002 0.01256 D28 -0.00675 0.00000 0.00000 -0.00003 -0.00003 -0.00678 D29 3.13977 0.00001 0.00000 0.00035 0.00035 3.14012 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000277 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-1.652224D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3335 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0885 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0868 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5042 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0919 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5481 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0997 -DE/DX = 0.0 ! ! R8 R(3,11) 1.098 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5042 -DE/DX = 0.0 ! ! R10 R(4,12) 1.098 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0997 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3335 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0919 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.6515 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8691 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.4789 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.2858 -DE/DX = 0.0 ! ! A5 A(1,2,9) 118.981 -DE/DX = 0.0 ! ! A6 A(3,2,9) 115.7286 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.6751 -DE/DX = 0.0 ! ! A8 A(2,3,10) 109.7837 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.7346 -DE/DX = 0.0 ! ! A10 A(4,3,10) 108.1907 -DE/DX = 0.0 ! ! A11 A(4,3,11) 109.6109 -DE/DX = 0.0 ! ! A12 A(10,3,11) 106.6559 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.6751 -DE/DX = 0.0 ! ! A14 A(3,4,12) 109.6109 -DE/DX = 0.0 ! ! A15 A(3,4,13) 108.1907 -DE/DX = 0.0 ! ! A16 A(5,4,12) 109.7345 -DE/DX = 0.0 ! ! A17 A(5,4,13) 109.7838 -DE/DX = 0.0 ! ! A18 A(12,4,13) 106.656 -DE/DX = 0.0 ! ! A19 A(4,5,6) 125.2858 -DE/DX = 0.0 ! ! A20 A(4,5,14) 115.7286 -DE/DX = 0.0 ! ! A21 A(6,5,14) 118.9809 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.8692 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.6514 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.4789 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -0.7187 -DE/DX = 0.0 ! ! D2 D(7,1,2,9) -179.8961 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.5644 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.387 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -118.5881 -DE/DX = 0.0 ! ! D6 D(1,2,3,10) 120.759 -DE/DX = 0.0 ! ! D7 D(1,2,3,11) 3.8456 -DE/DX = 0.0 ! ! D8 D(9,2,3,4) 60.6131 -DE/DX = 0.0 ! ! D9 D(9,2,3,10) -60.0398 -DE/DX = 0.0 ! ! D10 D(9,2,3,11) -176.9533 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,12) -57.4971 -DE/DX = 0.0 ! ! D13 D(2,3,4,13) 58.4386 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) -58.4387 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) 64.0643 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) -180.0001 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) 57.4969 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) -180.0002 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) -64.0645 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 118.5878 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -60.6128 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) -3.8457 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) 176.9537 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) -120.7593 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) 60.0401 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) -179.5638 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) 0.7188 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) -0.387 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) 179.8955 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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 1.333519 3 6 0 1.227858 0.000000 2.202433 4 6 0 1.320174 -1.254274 3.105113 5 6 0 2.548032 -1.254274 3.974027 6 6 0 2.548032 -1.254269 5.307546 7 1 0 0.926525 0.011623 -0.571195 8 1 0 -0.922984 -0.007017 -0.573833 9 1 0 -0.955047 -0.013714 1.862550 10 1 0 1.225983 0.889231 2.849445 11 1 0 2.126139 0.069313 1.574884 12 1 0 0.421894 -1.323586 3.732664 13 1 0 1.322048 -2.143505 2.458101 14 1 0 3.503079 -1.240556 3.444997 15 1 0 3.471016 -1.247242 5.881380 16 1 0 1.621506 -1.265887 5.878741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333519 0.000000 3 C 2.521577 1.504210 0.000000 4 C 3.599693 2.540592 1.548082 0.000000 5 C 4.884522 3.877880 2.540592 1.504209 0.000000 6 C 6.019610 4.884522 3.599691 2.521576 1.333519 7 H 1.088507 2.118141 2.789973 3.908030 4.989070 8 H 1.086846 2.118948 3.511955 4.485761 5.855479 9 H 2.093178 1.091868 2.209249 2.873949 4.274212 10 H 3.226934 2.142848 1.099709 2.160753 2.758099 11 H 2.646797 2.140918 1.097967 2.177857 2.772320 12 H 3.982795 2.772322 2.177857 1.097967 2.140916 13 H 3.519188 2.758099 2.160753 1.099709 2.142848 14 H 5.067400 4.274211 2.873947 2.209249 1.091868 15 H 6.942204 5.855476 4.485757 3.511955 2.118949 16 H 6.228270 4.989068 3.908026 2.789973 2.118141 6 7 8 9 10 6 C 0.000000 7 H 6.228272 0.000000 8 H 6.942205 1.849605 0.000000 9 H 5.067400 3.076373 2.436603 0.000000 10 H 3.519185 3.544100 4.140067 2.558547 0.000000 11 H 3.982791 2.459280 3.730947 3.095699 1.762683 12 H 2.646794 4.534384 4.699784 2.666282 2.514596 13 H 3.226936 3.738670 4.335594 3.174249 3.059390 14 H 2.093178 4.933191 6.104313 4.887143 3.174246 15 H 1.086845 7.049461 7.906653 6.104311 4.335587 16 H 1.088507 6.611861 7.049460 4.933189 3.738664 11 12 13 14 15 11 H 0.000000 12 H 3.082309 0.000000 13 H 2.514597 1.762684 0.000000 14 H 2.666278 3.095698 2.558550 0.000000 15 H 4.699778 3.730945 4.140071 2.436604 0.000000 16 H 4.534379 2.459277 3.544103 3.076373 1.849605 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999175 0.203171 0.150323 2 6 0 1.879457 -0.441048 -0.180565 3 6 0 0.560298 0.212138 -0.490103 4 6 0 -0.560299 -0.212138 0.490106 5 6 0 -1.879458 0.441048 0.180567 6 6 0 -2.999175 -0.203171 -0.150325 7 1 0 3.036870 1.289390 0.209948 8 1 0 3.922397 -0.326542 0.370095 9 1 0 1.890331 -1.531936 -0.225527 10 1 0 0.243595 -0.053248 -1.509234 11 1 0 0.673513 1.304068 -0.470045 12 1 0 -0.673516 -1.304068 0.470045 13 1 0 -0.243595 0.053247 1.509237 14 1 0 -1.890331 1.531936 0.225525 15 1 0 -3.922394 0.326541 -0.370108 16 1 0 -3.036867 -1.289390 -0.209955 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2772829 1.3347689 1.3143451 B after Tr= 2.407541 -1.185115 5.014905 Rot= -0.285754 0.422219 0.667680 -0.542475 Ang= 213.21 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 H,2,B8,1,A7,3,D6,0 H,3,B9,2,A8,1,D7,0 H,3,B10,2,A9,1,D8,0 H,4,B11,3,A10,2,D9,0 H,4,B12,3,A11,2,D10,0 H,5,B13,4,A12,3,D11,0 H,6,B14,5,A13,4,D12,0 H,6,B15,5,A14,4,D13,0 Variables: B1=1.33351905 B2=1.50420991 B3=1.54808186 B4=1.50420928 B5=1.33351945 B6=1.088507 B7=1.08684553 B8=1.0918683 B9=1.09970857 B10=1.09796667 B11=1.09796692 B12=1.09970862 B13=1.09186819 B14=1.08684538 B15=1.08850742 A1=125.28577331 A2=112.67509906 A3=112.67508255 A4=125.28577767 A5=121.65147241 A6=121.86906973 A7=118.98097295 A8=109.78371056 A9=109.73457385 A10=109.61094404 A11=108.1906643 A12=115.72863098 A13=121.8691588 A14=121.65142455 D1=-118.58805346 D2=180. D3=118.58777661 D4=-0.71872565 D5=179.56438684 D6=-179.17734211 D7=120.75903207 D8=3.8455587 D9=-57.49707662 D10=58.43859478 D11=-60.61282423 D12=-179.56379011 D13=0.71875164 1\1\GINC-CX1-7-36-1\FOpt\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\17-Dec-2009 \0\\# opt b3lyp/6-31g(d) geom=connectivity\\hexadiene structure 3 2nd optimization\\0,1\C,0.,0.,0.\C,0.,0.,1.33351905\C,1.2278580424,0.,2.20 24333616\C,1.32017427,-1.2542744846,3.1051130816\C,2.548031918,-1.2542 74104,3.97402686\C,2.5480322033,-1.2542686493,5.30754631\H,0.926525061 9,0.0116230596,-0.5711949783\H,-0.9229843166,-0.0070174778,-0.57383265 19\H,-0.9550468164,-0.0137135894,1.862550146\H,1.2259828743,0.88923077 72,2.8494449902\H,2.126139114,0.0693126763,1.574884417\H,0.4218943059, -1.3235857377,3.732664206\H,1.3220480841,-2.1435050656,2.4581010945\H, 3.5030790642,-1.240555562,3.4449967149\H,3.4710155683,-1.2472416049,5. 8813800913\H,1.6215064043,-1.2658874085,5.8787409804\\Version=EM64L-G0 9RevA.02\State=1-A\HF=-234.6117103\RMSD=2.480e-09\RMSF=1.358e-05\Dipol e=-0.0000002,0.0000045,-0.0000004\Quadrupole=1.4661202,-2.0470343,0.58 09141,0.0524005,-0.6844427,0.3685448\PG=C01 [X(C6H10)]\\@ YOU KNOW YOU'VE SPOKEN TOO LONG WHEN THE AUDIENCE STOPS LOOKING AT THEIR WATCHES AND STARTS SHAKING THEM. Job cpu time: 0 days 0 hours 2 minutes 39.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 17 22:27:12 2009.