Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73825/Gau-30193.inp -scrdir=/home/scan-user-1/run/73825/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 30194. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 5-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3963027.cx1b/rwf ------------------------------------ # opt b3lyp/6-31+g 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=10,11=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=10,11=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; --------------------- Reactant Anti 2 B3LYP --------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.88114 0.07776 -0.48701 C 0.38641 0.01582 -0.6744 C -0.38641 -0.01582 0.6744 C -1.88114 -0.07776 0.48701 C -2.75587 0.83816 0.92927 C 2.75587 -0.83816 -0.92927 H -3.82445 0.73958 0.76023 H -2.43199 1.71897 1.48037 H -2.25309 -0.94573 -0.06172 H -0.12162 0.86939 1.26944 H -0.04628 -0.89428 1.24357 H 0.12162 -0.86939 -1.26944 H 0.04628 0.89428 -1.24357 H 2.25309 0.94573 0.06172 H 3.82445 -0.73958 -0.76023 H 2.43199 -1.71897 -1.48037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5077 estimate D2E/DX2 ! ! R2 R(1,6) 1.3415 estimate D2E/DX2 ! ! R3 R(1,14) 1.0922 estimate D2E/DX2 ! ! R4 R(2,3) 1.5548 estimate D2E/DX2 ! ! R5 R(2,12) 1.099 estimate D2E/DX2 ! ! R6 R(2,13) 1.1006 estimate D2E/DX2 ! ! R7 R(3,4) 1.5077 estimate D2E/DX2 ! ! R8 R(3,10) 1.099 estimate D2E/DX2 ! ! R9 R(3,11) 1.1006 estimate D2E/DX2 ! ! R10 R(4,5) 1.3415 estimate D2E/DX2 ! ! R11 R(4,9) 1.0922 estimate D2E/DX2 ! ! R12 R(5,7) 1.0863 estimate D2E/DX2 ! ! R13 R(5,8) 1.0883 estimate D2E/DX2 ! ! R14 R(6,15) 1.0863 estimate D2E/DX2 ! ! R15 R(6,16) 1.0883 estimate D2E/DX2 ! ! A1 A(2,1,6) 125.269 estimate D2E/DX2 ! ! A2 A(2,1,14) 115.6406 estimate D2E/DX2 ! ! A3 A(6,1,14) 119.0893 estimate D2E/DX2 ! ! A4 A(1,2,3) 112.6928 estimate D2E/DX2 ! ! A5 A(1,2,12) 109.8311 estimate D2E/DX2 ! ! A6 A(1,2,13) 109.7467 estimate D2E/DX2 ! ! A7 A(3,2,12) 109.484 estimate D2E/DX2 ! ! A8 A(3,2,13) 108.135 estimate D2E/DX2 ! ! A9 A(12,2,13) 106.7639 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.6928 estimate D2E/DX2 ! ! A11 A(2,3,10) 109.484 estimate D2E/DX2 ! ! A12 A(2,3,11) 108.135 estimate D2E/DX2 ! ! A13 A(4,3,10) 109.8311 estimate D2E/DX2 ! ! A14 A(4,3,11) 109.7467 estimate D2E/DX2 ! ! A15 A(10,3,11) 106.7639 estimate D2E/DX2 ! ! A16 A(3,4,5) 125.269 estimate D2E/DX2 ! ! A17 A(3,4,9) 115.6406 estimate D2E/DX2 ! ! A18 A(5,4,9) 119.0893 estimate D2E/DX2 ! ! A19 A(4,5,7) 121.8793 estimate D2E/DX2 ! ! A20 A(4,5,8) 121.6998 estimate D2E/DX2 ! ! A21 A(7,5,8) 116.4205 estimate D2E/DX2 ! ! A22 A(1,6,15) 121.8793 estimate D2E/DX2 ! ! A23 A(1,6,16) 121.6998 estimate D2E/DX2 ! ! A24 A(15,6,16) 116.4205 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 119.7194 estimate D2E/DX2 ! ! D2 D(6,1,2,12) -2.633 estimate D2E/DX2 ! ! D3 D(6,1,2,13) -119.7126 estimate D2E/DX2 ! ! D4 D(14,1,2,3) -59.883 estimate D2E/DX2 ! ! D5 D(14,1,2,12) 177.7645 estimate D2E/DX2 ! ! D6 D(14,1,2,13) 60.685 estimate D2E/DX2 ! ! D7 D(2,1,6,15) -179.8069 estimate D2E/DX2 ! ! D8 D(2,1,6,16) 0.4115 estimate D2E/DX2 ! ! D9 D(14,1,6,15) -0.2171 estimate D2E/DX2 ! ! D10 D(14,1,6,16) -179.9986 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(1,2,3,10) 57.4525 estimate D2E/DX2 ! ! D13 D(1,2,3,11) -58.5125 estimate D2E/DX2 ! ! D14 D(12,2,3,4) -57.4525 estimate D2E/DX2 ! ! D15 D(12,2,3,10) 180.0 estimate D2E/DX2 ! ! D16 D(12,2,3,11) 64.035 estimate D2E/DX2 ! ! D17 D(13,2,3,4) 58.5125 estimate D2E/DX2 ! ! D18 D(13,2,3,10) -64.035 estimate D2E/DX2 ! ! D19 D(13,2,3,11) 180.0 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -119.7194 estimate D2E/DX2 ! ! D21 D(2,3,4,9) 59.883 estimate D2E/DX2 ! ! D22 D(10,3,4,5) 2.633 estimate D2E/DX2 ! ! D23 D(10,3,4,9) -177.7645 estimate D2E/DX2 ! ! D24 D(11,3,4,5) 119.7126 estimate D2E/DX2 ! ! D25 D(11,3,4,9) -60.685 estimate D2E/DX2 ! ! D26 D(3,4,5,7) 179.8069 estimate D2E/DX2 ! ! D27 D(3,4,5,8) -0.4115 estimate D2E/DX2 ! ! D28 D(9,4,5,7) 0.2171 estimate D2E/DX2 ! ! D29 D(9,4,5,8) 179.9986 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 1.881141 0.077762 -0.487013 2 6 0 0.386410 0.015824 -0.674396 3 6 0 -0.386410 -0.015824 0.674396 4 6 0 -1.881141 -0.077762 0.487013 5 6 0 -2.755867 0.838156 0.929271 6 6 0 2.755867 -0.838156 -0.929271 7 1 0 -3.824445 0.739583 0.760233 8 1 0 -2.431991 1.718969 1.480368 9 1 0 -2.253093 -0.945733 -0.061723 10 1 0 -0.121618 0.869389 1.269444 11 1 0 -0.046282 -0.894279 1.243567 12 1 0 0.121618 -0.869389 -1.269444 13 1 0 0.046282 0.894279 -1.243567 14 1 0 2.253093 0.945733 0.061723 15 1 0 3.824445 -0.739583 -0.760233 16 1 0 2.431991 -1.718969 -1.480368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507703 0.000000 3 C 2.549395 1.554829 0.000000 4 C 3.889432 2.549395 1.507703 0.000000 5 C 4.907739 3.622414 2.531515 1.341508 0.000000 6 C 1.341508 2.531515 3.622414 4.907739 6.053380 7 H 5.877699 4.507026 3.521092 2.125825 1.086347 8 H 5.016698 3.935365 2.800625 2.125660 1.088318 9 H 4.280222 2.875228 2.211585 1.092169 2.101692 10 H 2.779003 2.182929 1.098999 2.145976 2.656306 11 H 2.766718 2.166585 1.100603 2.146108 3.231403 12 H 2.145976 1.098999 2.182929 2.779003 4.003745 13 H 2.146108 1.100603 2.166585 2.766718 3.546324 14 H 1.092169 2.211585 2.875228 4.280222 5.084672 15 H 2.125825 3.521092 4.507026 5.877699 6.974539 16 H 2.125660 2.800625 3.935365 5.016698 6.265710 6 7 8 9 10 6 C 0.000000 7 H 6.974539 0.000000 8 H 6.265710 1.848437 0.000000 9 H 5.084672 2.446436 3.083940 0.000000 10 H 4.003745 3.739930 2.470647 3.099977 0.000000 11 H 3.546324 4.144591 3.546371 2.564458 1.765466 12 H 2.656306 4.720148 4.558726 2.665271 3.086821 13 H 3.231403 4.361384 3.773827 3.173251 2.518737 14 H 2.101692 6.121020 4.955851 4.888619 2.665271 15 H 1.086347 7.937586 7.085744 6.121020 4.720148 16 H 1.088318 7.085744 6.651594 4.955851 4.558726 11 12 13 14 15 11 H 0.000000 12 H 2.518737 0.000000 13 H 3.064856 1.765466 0.000000 14 H 3.173251 3.099977 2.564458 0.000000 15 H 4.361384 3.739930 4.144591 2.446436 0.000000 16 H 3.773827 2.470647 3.546371 3.083940 1.848437 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.881141 0.077762 -0.487013 2 6 0 0.386410 0.015824 -0.674396 3 6 0 -0.386410 -0.015824 0.674396 4 6 0 -1.881141 -0.077762 0.487013 5 6 0 -2.755867 0.838156 0.929271 6 6 0 2.755867 -0.838156 -0.929271 7 1 0 -3.824445 0.739583 0.760233 8 1 0 -2.431991 1.718969 1.480368 9 1 0 -2.253093 -0.945733 -0.061723 10 1 0 -0.121618 0.869389 1.269444 11 1 0 -0.046282 -0.894279 1.243567 12 1 0 0.121618 -0.869389 -1.269444 13 1 0 0.046282 0.894279 -1.243567 14 1 0 2.253093 0.945733 0.061723 15 1 0 3.824445 -0.739583 -0.760233 16 1 0 2.431991 -1.718969 -1.480368 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3047735 1.3223668 1.3014053 Standard basis: 6-31+G (6D, 7F) There are 49 symmetry adapted basis functions of AG symmetry. There are 49 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 98 basis functions, 196 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.7629855721 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 49 49 NBsUse= 98 1.00D-06 NBFU= 49 49 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. 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=12873910. SCF Done: E(RB3LYP) = -234.571108071 A.U. after 11 cycles Convg = 0.7463D-09 -V/T = 2.0064 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.19679 -10.19677 -10.19148 -10.19137 -10.18305 Alpha occ. eigenvalues -- -10.18304 -0.82015 -0.78132 -0.72177 -0.64199 Alpha occ. eigenvalues -- -0.56633 -0.55790 -0.48498 -0.46976 -0.45109 Alpha occ. eigenvalues -- -0.41243 -0.41159 -0.38964 -0.35977 -0.34633 Alpha occ. eigenvalues -- -0.33883 -0.27024 -0.25750 Alpha virt. eigenvalues -- -0.00333 0.00047 0.01250 0.01997 0.02505 Alpha virt. eigenvalues -- 0.03835 0.03986 0.05045 0.06670 0.06947 Alpha virt. eigenvalues -- 0.07675 0.08224 0.08281 0.10325 0.10583 Alpha virt. eigenvalues -- 0.11080 0.11859 0.12377 0.15089 0.15414 Alpha virt. eigenvalues -- 0.16062 0.16786 0.18520 0.18856 0.20409 Alpha virt. eigenvalues -- 0.20461 0.22140 0.22677 0.24072 0.24687 Alpha virt. eigenvalues -- 0.25279 0.26915 0.27247 0.27373 0.28241 Alpha virt. eigenvalues -- 0.33728 0.35722 0.37220 0.37895 0.41237 Alpha virt. eigenvalues -- 0.42952 0.61754 0.62996 0.66856 0.67660 Alpha virt. eigenvalues -- 0.68502 0.69262 0.69393 0.71869 0.74619 Alpha virt. eigenvalues -- 0.75681 0.77026 0.81386 0.82572 0.86471 Alpha virt. eigenvalues -- 0.86496 0.93062 0.95988 0.98740 1.00460 Alpha virt. eigenvalues -- 1.01514 1.05832 1.07414 1.07577 1.10144 Alpha virt. eigenvalues -- 1.11657 1.16540 1.16654 1.21282 1.28337 Alpha virt. eigenvalues -- 1.28514 1.37445 1.38438 1.42705 1.64648 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.383913 -0.007612 0.048520 -0.100107 0.011144 0.430339 2 C -0.007612 6.187059 -0.230227 0.048520 -0.011326 0.019923 3 C 0.048520 -0.230227 6.187059 -0.007612 0.019923 -0.011326 4 C -0.100107 0.048520 -0.007612 5.383913 0.430339 0.011144 5 C 0.011144 -0.011326 0.019923 0.430339 5.116828 0.002105 6 C 0.430339 0.019923 -0.011326 0.011144 0.002105 5.116828 7 H -0.000136 0.000764 0.013981 -0.050241 0.384457 0.000070 8 H 0.002349 0.004214 0.015463 -0.131815 0.443864 -0.000232 9 H -0.000030 0.019741 -0.056674 0.302815 0.021413 0.000769 10 H -0.005881 -0.052375 0.412078 -0.091927 0.018815 0.008206 11 H 0.009759 -0.082129 0.405393 -0.023593 -0.014976 -0.001668 12 H -0.091927 0.412078 -0.052375 -0.005881 0.008206 0.018815 13 H -0.023593 0.405393 -0.082129 0.009759 -0.001668 -0.014976 14 H 0.302815 -0.056674 0.019741 -0.000030 0.000769 0.021413 15 H -0.050241 0.013981 0.000764 -0.000136 0.000070 0.384457 16 H -0.131815 0.015463 0.004214 0.002349 -0.000232 0.443864 7 8 9 10 11 12 1 C -0.000136 0.002349 -0.000030 -0.005881 0.009759 -0.091927 2 C 0.000764 0.004214 0.019741 -0.052375 -0.082129 0.412078 3 C 0.013981 0.015463 -0.056674 0.412078 0.405393 -0.052375 4 C -0.050241 -0.131815 0.302815 -0.091927 -0.023593 -0.005881 5 C 0.384457 0.443864 0.021413 0.018815 -0.014976 0.008206 6 C 0.000070 -0.000232 0.000769 0.008206 -0.001668 0.018815 7 H 0.522869 -0.032605 -0.005424 0.000213 -0.000168 0.000014 8 H -0.032605 0.527433 0.004287 0.003346 0.000147 -0.000001 9 H -0.005424 0.004287 0.546288 0.004008 -0.002543 0.002309 10 H 0.000213 0.003346 0.004008 0.546346 -0.034658 0.004476 11 H -0.000168 0.000147 -0.002543 -0.034658 0.533657 -0.004734 12 H 0.000014 -0.000001 0.002309 0.004476 -0.004734 0.546346 13 H -0.000043 0.000023 -0.000352 -0.004734 0.004805 -0.034658 14 H 0.000000 -0.000002 -0.000001 0.002309 -0.000352 0.004008 15 H 0.000000 0.000000 0.000000 0.000014 -0.000043 0.000213 16 H 0.000000 0.000000 -0.000002 -0.000001 0.000023 0.003346 13 14 15 16 1 C -0.023593 0.302815 -0.050241 -0.131815 2 C 0.405393 -0.056674 0.013981 0.015463 3 C -0.082129 0.019741 0.000764 0.004214 4 C 0.009759 -0.000030 -0.000136 0.002349 5 C -0.001668 0.000769 0.000070 -0.000232 6 C -0.014976 0.021413 0.384457 0.443864 7 H -0.000043 0.000000 0.000000 0.000000 8 H 0.000023 -0.000002 0.000000 0.000000 9 H -0.000352 -0.000001 0.000000 -0.000002 10 H -0.004734 0.002309 0.000014 -0.000001 11 H 0.004805 -0.000352 -0.000043 0.000023 12 H -0.034658 0.004008 0.000213 0.003346 13 H 0.533657 -0.002543 -0.000168 0.000147 14 H -0.002543 0.546288 -0.005424 0.004287 15 H -0.000168 -0.005424 0.522869 -0.032605 16 H 0.000147 0.004287 -0.032605 0.527433 Mulliken atomic charges: 1 1 C 0.222503 2 C -0.686792 3 C -0.686792 4 C 0.222503 5 C -0.429730 6 C -0.429730 7 H 0.166248 8 H 0.163529 9 H 0.163395 10 H 0.189766 11 H 0.211081 12 H 0.189766 13 H 0.211081 14 H 0.163395 15 H 0.166248 16 H 0.163529 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.385899 2 C -0.285945 3 C -0.285945 4 C 0.385899 5 C -0.099953 6 C -0.099953 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 937.4233 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= -39.4568 YY= -38.3617 ZZ= -41.8044 XY= 0.3853 XZ= 1.0694 YZ= 2.4222 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4175 YY= 1.5126 ZZ= -1.9301 XY= 0.3853 XZ= 1.0694 YZ= 2.4222 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -942.7974 YYYY= -144.5906 ZZZZ= -218.4002 XXXY= 84.7173 XXXZ= 154.1395 YYYX= 93.1251 YYYZ= -30.7410 ZZZX= 167.0474 ZZZY= -34.2734 XXYY= -191.6457 XXZZ= -224.7617 YYZZ= -52.9731 XXYZ= 3.8427 YYXZ= 43.9478 ZZXY= 24.9199 N-N= 2.107629855721D+02 E-N=-9.638308798544D+02 KE= 2.330839637536D+02 Symmetry AG KE= 1.181091205046D+02 Symmetry AU KE= 1.149748432490D+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 0.000126971 -0.000042443 0.000031961 2 6 -0.000126283 0.000019552 -0.000068138 3 6 0.000126283 -0.000019552 0.000068138 4 6 -0.000126971 0.000042443 -0.000031961 5 6 0.000050893 -0.000034161 -0.000035489 6 6 -0.000050893 0.000034161 0.000035489 7 1 -0.000013639 0.000010198 0.000015647 8 1 -0.000017270 -0.000002918 0.000011481 9 1 0.000031211 -0.000009568 0.000005404 10 1 -0.000021935 -0.000012876 -0.000019459 11 1 -0.000007883 0.000004642 -0.000020095 12 1 0.000021935 0.000012876 0.000019459 13 1 0.000007883 -0.000004642 0.000020095 14 1 -0.000031211 0.000009568 -0.000005404 15 1 0.000013639 -0.000010198 -0.000015647 16 1 0.000017270 0.000002918 -0.000011481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126971 RMS 0.000044961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000072117 RMS 0.000018799 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. ITU= 0 Eigenvalues --- 0.00230 0.00664 0.00664 0.01577 0.01577 Eigenvalues --- 0.02862 0.02862 0.02863 0.02863 0.04036 Eigenvalues --- 0.04036 0.05402 0.05402 0.09336 0.09336 Eigenvalues --- 0.12842 0.12842 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21949 0.21949 Eigenvalues --- 0.22000 0.22000 0.27245 0.31582 0.31582 Eigenvalues --- 0.33616 0.33616 0.33793 0.33793 0.34563 Eigenvalues --- 0.34563 0.35008 0.35008 0.35238 0.35238 Eigenvalues --- 0.56868 0.56868 RFO step: Lambda=-1.51284341D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015907 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.90D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84915 0.00007 0.00000 0.00023 0.00023 2.84937 R2 2.53508 -0.00003 0.00000 -0.00005 -0.00005 2.53503 R3 2.06390 -0.00001 0.00000 -0.00003 -0.00003 2.06388 R4 2.93820 -0.00001 0.00000 -0.00004 -0.00004 2.93816 R5 2.07681 -0.00002 0.00000 -0.00007 -0.00007 2.07674 R6 2.07984 -0.00002 0.00000 -0.00005 -0.00005 2.07979 R7 2.84915 0.00007 0.00000 0.00023 0.00023 2.84937 R8 2.07681 -0.00002 0.00000 -0.00007 -0.00007 2.07674 R9 2.07984 -0.00002 0.00000 -0.00005 -0.00005 2.07979 R10 2.53508 -0.00003 0.00000 -0.00005 -0.00005 2.53503 R11 2.06390 -0.00001 0.00000 -0.00003 -0.00003 2.06388 R12 2.05290 0.00001 0.00000 0.00002 0.00002 2.05292 R13 2.05662 0.00000 0.00000 0.00001 0.00001 2.05663 R14 2.05290 0.00001 0.00000 0.00002 0.00002 2.05292 R15 2.05662 0.00000 0.00000 0.00001 0.00001 2.05663 A1 2.18636 0.00000 0.00000 -0.00001 -0.00001 2.18635 A2 2.01831 -0.00003 0.00000 -0.00019 -0.00019 2.01811 A3 2.07850 0.00003 0.00000 0.00020 0.00020 2.07871 A4 1.96686 -0.00002 0.00000 -0.00015 -0.00015 1.96671 A5 1.91691 0.00000 0.00000 -0.00011 -0.00011 1.91681 A6 1.91544 0.00001 0.00000 0.00007 0.00007 1.91551 A7 1.91086 0.00001 0.00000 0.00002 0.00002 1.91087 A8 1.88731 0.00000 0.00000 0.00003 0.00003 1.88734 A9 1.86338 0.00001 0.00000 0.00017 0.00017 1.86355 A10 1.96686 -0.00002 0.00000 -0.00015 -0.00015 1.96671 A11 1.91086 0.00001 0.00000 0.00002 0.00002 1.91087 A12 1.88731 0.00000 0.00000 0.00003 0.00003 1.88734 A13 1.91691 0.00000 0.00000 -0.00011 -0.00011 1.91681 A14 1.91544 0.00001 0.00000 0.00007 0.00007 1.91551 A15 1.86338 0.00001 0.00000 0.00017 0.00017 1.86355 A16 2.18636 0.00000 0.00000 -0.00001 -0.00001 2.18635 A17 2.01831 -0.00003 0.00000 -0.00019 -0.00019 2.01811 A18 2.07850 0.00003 0.00000 0.00020 0.00020 2.07871 A19 2.12720 0.00002 0.00000 0.00012 0.00012 2.12732 A20 2.12406 0.00001 0.00000 0.00004 0.00004 2.12410 A21 2.03192 -0.00003 0.00000 -0.00016 -0.00016 2.03176 A22 2.12720 0.00002 0.00000 0.00012 0.00012 2.12732 A23 2.12406 0.00001 0.00000 0.00004 0.00004 2.12410 A24 2.03192 -0.00003 0.00000 -0.00016 -0.00016 2.03176 D1 2.08950 0.00000 0.00000 0.00018 0.00018 2.08968 D2 -0.04596 0.00001 0.00000 0.00034 0.00034 -0.04561 D3 -2.08938 0.00000 0.00000 0.00016 0.00016 -2.08922 D4 -1.04516 0.00000 0.00000 -0.00033 -0.00033 -1.04549 D5 3.10258 0.00000 0.00000 -0.00017 -0.00017 3.10240 D6 1.05915 -0.00001 0.00000 -0.00035 -0.00035 1.05880 D7 -3.13822 -0.00001 0.00000 -0.00059 -0.00059 -3.13881 D8 0.00718 0.00000 0.00000 0.00002 0.00002 0.00720 D9 -0.00379 -0.00001 0.00000 -0.00005 -0.00005 -0.00384 D10 -3.14157 0.00001 0.00000 0.00055 0.00055 -3.14102 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.00274 0.00001 0.00000 0.00023 0.00023 1.00296 D13 -1.02123 0.00000 0.00000 0.00000 0.00000 -1.02123 D14 -1.00274 -0.00001 0.00000 -0.00023 -0.00023 -1.00296 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.11762 -0.00001 0.00000 -0.00022 -0.00022 1.11740 D17 1.02123 0.00000 0.00000 0.00000 0.00000 1.02123 D18 -1.11762 0.00001 0.00000 0.00022 0.00022 -1.11740 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -2.08950 0.00000 0.00000 -0.00018 -0.00018 -2.08968 D21 1.04516 0.00000 0.00000 0.00033 0.00033 1.04549 D22 0.04596 -0.00001 0.00000 -0.00034 -0.00034 0.04561 D23 -3.10258 0.00000 0.00000 0.00017 0.00017 -3.10240 D24 2.08938 0.00000 0.00000 -0.00016 -0.00016 2.08922 D25 -1.05915 0.00001 0.00000 0.00035 0.00035 -1.05880 D26 3.13822 0.00001 0.00000 0.00059 0.00059 3.13881 D27 -0.00718 0.00000 0.00000 -0.00002 -0.00002 -0.00720 D28 0.00379 0.00001 0.00000 0.00005 0.00005 0.00384 D29 3.14157 -0.00001 0.00000 -0.00055 -0.00055 3.14102 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000491 0.001800 YES RMS Displacement 0.000159 0.001200 YES Predicted change in Energy=-7.563975D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5077 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3415 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0922 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5548 -DE/DX = 0.0 ! ! R5 R(2,12) 1.099 -DE/DX = 0.0 ! ! R6 R(2,13) 1.1006 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5077 -DE/DX = 0.0001 ! ! R8 R(3,10) 1.099 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1006 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3415 -DE/DX = 0.0 ! ! R11 R(4,9) 1.0922 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0863 -DE/DX = 0.0 ! ! R13 R(5,8) 1.0883 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0863 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0883 -DE/DX = 0.0 ! ! A1 A(2,1,6) 125.269 -DE/DX = 0.0 ! ! A2 A(2,1,14) 115.6406 -DE/DX = 0.0 ! ! A3 A(6,1,14) 119.0893 -DE/DX = 0.0 ! ! A4 A(1,2,3) 112.6928 -DE/DX = 0.0 ! ! A5 A(1,2,12) 109.8311 -DE/DX = 0.0 ! ! A6 A(1,2,13) 109.7467 -DE/DX = 0.0 ! ! A7 A(3,2,12) 109.484 -DE/DX = 0.0 ! ! A8 A(3,2,13) 108.135 -DE/DX = 0.0 ! ! A9 A(12,2,13) 106.7639 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.6928 -DE/DX = 0.0 ! ! A11 A(2,3,10) 109.484 -DE/DX = 0.0 ! ! A12 A(2,3,11) 108.135 -DE/DX = 0.0 ! ! A13 A(4,3,10) 109.8311 -DE/DX = 0.0 ! ! A14 A(4,3,11) 109.7467 -DE/DX = 0.0 ! ! A15 A(10,3,11) 106.7639 -DE/DX = 0.0 ! ! A16 A(3,4,5) 125.269 -DE/DX = 0.0 ! ! A17 A(3,4,9) 115.6406 -DE/DX = 0.0 ! ! A18 A(5,4,9) 119.0893 -DE/DX = 0.0 ! ! A19 A(4,5,7) 121.8793 -DE/DX = 0.0 ! ! A20 A(4,5,8) 121.6998 -DE/DX = 0.0 ! ! A21 A(7,5,8) 116.4205 -DE/DX = 0.0 ! ! A22 A(1,6,15) 121.8793 -DE/DX = 0.0 ! ! A23 A(1,6,16) 121.6998 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.4205 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 119.7194 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) -2.633 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -119.7126 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) -59.883 -DE/DX = 0.0 ! ! D5 D(14,1,2,12) 177.7645 -DE/DX = 0.0 ! ! D6 D(14,1,2,13) 60.685 -DE/DX = 0.0 ! ! D7 D(2,1,6,15) -179.8069 -DE/DX = 0.0 ! ! D8 D(2,1,6,16) 0.4115 -DE/DX = 0.0 ! ! D9 D(14,1,6,15) -0.2171 -DE/DX = 0.0 ! ! D10 D(14,1,6,16) -179.9986 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 57.4525 -DE/DX = 0.0 ! ! D13 D(1,2,3,11) -58.5125 -DE/DX = 0.0 ! ! D14 D(12,2,3,4) -57.4525 -DE/DX = 0.0 ! ! D15 D(12,2,3,10) 180.0 -DE/DX = 0.0 ! ! D16 D(12,2,3,11) 64.035 -DE/DX = 0.0 ! ! D17 D(13,2,3,4) 58.5125 -DE/DX = 0.0 ! ! D18 D(13,2,3,10) -64.035 -DE/DX = 0.0 ! ! D19 D(13,2,3,11) 180.0 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -119.7194 -DE/DX = 0.0 ! ! D21 D(2,3,4,9) 59.883 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) 2.633 -DE/DX = 0.0 ! ! D23 D(10,3,4,9) -177.7645 -DE/DX = 0.0 ! ! D24 D(11,3,4,5) 119.7126 -DE/DX = 0.0 ! ! D25 D(11,3,4,9) -60.685 -DE/DX = 0.0 ! ! D26 D(3,4,5,7) 179.8069 -DE/DX = 0.0 ! ! D27 D(3,4,5,8) -0.4115 -DE/DX = 0.0 ! ! D28 D(9,4,5,7) 0.2171 -DE/DX = 0.0 ! ! D29 D(9,4,5,8) 179.9986 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.881141 0.077762 -0.487013 2 6 0 0.386410 0.015824 -0.674396 3 6 0 -0.386410 -0.015824 0.674396 4 6 0 -1.881141 -0.077762 0.487013 5 6 0 -2.755867 0.838156 0.929271 6 6 0 2.755867 -0.838156 -0.929271 7 1 0 -3.824445 0.739583 0.760233 8 1 0 -2.431991 1.718969 1.480368 9 1 0 -2.253093 -0.945733 -0.061723 10 1 0 -0.121618 0.869389 1.269444 11 1 0 -0.046282 -0.894279 1.243567 12 1 0 0.121618 -0.869389 -1.269444 13 1 0 0.046282 0.894279 -1.243567 14 1 0 2.253093 0.945733 0.061723 15 1 0 3.824445 -0.739583 -0.760233 16 1 0 2.431991 -1.718969 -1.480368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507703 0.000000 3 C 2.549395 1.554829 0.000000 4 C 3.889432 2.549395 1.507703 0.000000 5 C 4.907739 3.622414 2.531515 1.341508 0.000000 6 C 1.341508 2.531515 3.622414 4.907739 6.053380 7 H 5.877699 4.507026 3.521092 2.125825 1.086347 8 H 5.016698 3.935365 2.800625 2.125660 1.088318 9 H 4.280222 2.875228 2.211585 1.092169 2.101692 10 H 2.779003 2.182929 1.098999 2.145976 2.656306 11 H 2.766718 2.166585 1.100603 2.146108 3.231403 12 H 2.145976 1.098999 2.182929 2.779003 4.003745 13 H 2.146108 1.100603 2.166585 2.766718 3.546324 14 H 1.092169 2.211585 2.875228 4.280222 5.084672 15 H 2.125825 3.521092 4.507026 5.877699 6.974539 16 H 2.125660 2.800625 3.935365 5.016698 6.265710 6 7 8 9 10 6 C 0.000000 7 H 6.974539 0.000000 8 H 6.265710 1.848437 0.000000 9 H 5.084672 2.446436 3.083940 0.000000 10 H 4.003745 3.739930 2.470647 3.099977 0.000000 11 H 3.546324 4.144591 3.546371 2.564458 1.765466 12 H 2.656306 4.720148 4.558726 2.665271 3.086821 13 H 3.231403 4.361384 3.773827 3.173251 2.518737 14 H 2.101692 6.121020 4.955851 4.888619 2.665271 15 H 1.086347 7.937586 7.085744 6.121020 4.720148 16 H 1.088318 7.085744 6.651594 4.955851 4.558726 11 12 13 14 15 11 H 0.000000 12 H 2.518737 0.000000 13 H 3.064856 1.765466 0.000000 14 H 3.173251 3.099977 2.564458 0.000000 15 H 4.361384 3.739930 4.144591 2.446436 0.000000 16 H 3.773827 2.470647 3.546371 3.083940 1.848437 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.881141 0.077762 -0.487013 2 6 0 0.386410 0.015824 -0.674396 3 6 0 -0.386410 -0.015824 0.674396 4 6 0 -1.881141 -0.077762 0.487013 5 6 0 -2.755867 0.838156 0.929271 6 6 0 2.755867 -0.838156 -0.929271 7 1 0 -3.824445 0.739583 0.760233 8 1 0 -2.431991 1.718969 1.480368 9 1 0 -2.253093 -0.945733 -0.061723 10 1 0 -0.121618 0.869389 1.269444 11 1 0 -0.046282 -0.894279 1.243567 12 1 0 0.121618 -0.869389 -1.269444 13 1 0 0.046282 0.894279 -1.243567 14 1 0 2.253093 0.945733 0.061723 15 1 0 3.824445 -0.739583 -0.760233 16 1 0 2.431991 -1.718969 -1.480368 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3047735 1.3223668 1.3014053 1\1\GINC-CX1-15-38-2\FOpt\RB3LYP\6-31+G\C6H10\SCAN-USER-1\05-Mar-2013\ 0\\# opt b3lyp/6-31+g geom=connectivity\\Reactant Anti 2 B3LYP\\0,1\C, 1.881141,0.077762,-0.487013\C,0.38641,0.015824,-0.674396\C,-0.38641,-0 .015824,0.674396\C,-1.881141,-0.077762,0.487013\C,-2.755867,0.838156,0 .929271\C,2.755867,-0.838156,-0.929271\H,-3.824445,0.739583,0.760233\H ,-2.431991,1.718969,1.480368\H,-2.253093,-0.945733,-0.061723\H,-0.1216 18,0.869389,1.269444\H,-0.046282,-0.894279,1.243567\H,0.121618,-0.8693 89,-1.269444\H,0.046282,0.894279,-1.243567\H,2.253093,0.945733,0.06172 3\H,3.824445,-0.739583,-0.760233\H,2.431991,-1.718969,-1.480368\\Versi on=EM64L-G09RevC.01\State=1-AG\HF=-234.5711081\RMSD=7.463e-10\RMSF=4.4 96e-05\Dipole=0.,0.,0.\Quadrupole=0.3103956,1.1246162,-1.4350118,0.286 4905,0.7950397,1.8008642\PG=CI [X(C6H10)]\\@ DIATOMIC MOLECULES ARE PECULIAR BECAUSE THEY ONLY HAVE TWO ENDS, AND THESE ENDS ARE VERY CLOSE TOGETHER. KLAUS RUEDENBERG, REV.MOD.PHYS. PG 176, 32, (1960) Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 5 16:18:47 2013.