Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69938/Gau-18959.inp -scrdir=/home/scan-user-1/run/69938/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 18960. 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 23-Jan-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3686921.cx1b/rwf --------------------------------------------- # nmr=giao b3lyp/6-31g(d,p) geom=connectivity --------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,8,3; 4//1; 5/5=2,38=5/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; ----------- benzene NMR ----------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0. 1.39627 0. C 1.20921 0.69814 0. C 1.20921 -0.69814 0. C 0. -1.39627 0. C -1.20921 -0.69814 0. C -1.20921 0.69814 0. H 0. 2.48265 0. H 2.15004 1.24133 0. H 2.15004 -1.24133 0. H 0. -2.48265 0. H -2.15004 -1.24133 0. H -2.15004 1.24133 0. Bq 0. 0. 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.396272 0.000000 2 6 0 1.209207 0.698136 0.000000 3 6 0 1.209207 -0.698136 0.000000 4 6 0 0.000000 -1.396272 0.000000 5 6 0 -1.209207 -0.698136 0.000000 6 6 0 -1.209207 0.698136 0.000000 7 1 0 0.000000 2.482650 0.000000 8 1 0 2.150038 1.241325 0.000000 9 1 0 2.150038 -1.241325 0.000000 10 1 0 0.000000 -2.482650 0.000000 11 1 0 -2.150038 -1.241325 0.000000 12 1 0 -2.150038 1.241325 0.000000 13 0 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396272 0.000000 3 C 2.418414 1.396272 0.000000 4 C 2.792544 2.418414 1.396272 0.000000 5 C 2.418414 2.792544 2.418414 1.396272 0.000000 6 C 1.396272 2.418414 2.792544 2.418414 1.396272 7 H 1.086378 2.155614 3.402878 3.878922 3.402878 8 H 2.155614 1.086378 2.155614 3.402878 3.878922 9 H 3.402878 2.155614 1.086378 2.155614 3.402878 10 H 3.878922 3.402878 2.155614 1.086378 2.155614 11 H 3.402878 3.878922 3.402878 2.155614 1.086378 12 H 2.155614 3.402878 3.878922 3.402878 2.155614 13 Bq 1.396272 1.396272 1.396272 1.396272 1.396272 6 7 8 9 10 6 C 0.000000 7 H 2.155614 0.000000 8 H 3.402878 2.482650 0.000000 9 H 3.878922 4.300076 2.482650 0.000000 10 H 3.402878 4.965300 4.300076 2.482650 0.000000 11 H 2.155614 4.300076 4.965300 4.300076 2.482650 12 H 1.086378 2.482650 4.300076 4.965300 4.300076 13 Bq 1.396272 2.482650 2.482650 2.482650 2.482650 11 12 13 11 H 0.000000 12 H 2.482650 0.000000 13 Bq 2.482650 2.482650 0.000000 Symmetry turned off: Cannot cope with ghost atoms or with translation vectors. Stoichiometry C6H6 Framework group C1[X(C6H6)] NUMDOF-- NAT= 12 NAtoms= 13 Deg. of freedom 0 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6899197 5.6899196 2.8449598 Standard basis: 6-31G(d,p) (6D, 7F) Warning: center 13 has no basis functions! Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2471058796 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 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. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27463040. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.258212320 A.U. after 10 cycles Convg = 0.8203D-08 -V/T = 2.0101 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 **** Warning!!: The largest alpha MO coefficient is 0.10770016D+02 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Keep R3 ints in memory in canonical form, NReq=27181305. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 6100 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 7 NGrid= 13. Symmetry not used in FoFCou. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 6.93D-14 3.33D-08 XBig12= 4.47D+00 9.41D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 6.93D-14 3.33D-08 XBig12= 2.00D-03 2.41D-02. 3 vectors produced by pass 2 Test12= 6.93D-14 3.33D-08 XBig12= 1.14D-06 4.48D-04. 3 vectors produced by pass 3 Test12= 6.93D-14 3.33D-08 XBig12= 2.22D-09 1.27D-05. 3 vectors produced by pass 4 Test12= 6.93D-14 3.33D-08 XBig12= 2.94D-12 5.67D-07. Inverted reduced A of dimension 15 with in-core refinement. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 69.2835 Anisotropy = 168.9225 XX= 55.8175 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= -29.8655 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 181.8984 Eigenvalues: -29.8655 55.8175 181.8984 2 C Isotropic = 69.2671 Anisotropy = 168.9225 XX= -8.4634 YX= -37.1175 ZX= 0.0000 XY= -37.1140 YY= 34.3827 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 181.8821 Eigenvalues: -29.8951 55.8143 181.8821 3 C Isotropic = 69.2671 Anisotropy = 168.9225 XX= -8.4634 YX= 37.1175 ZX= 0.0000 XY= 37.1140 YY= 34.3827 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 181.8821 Eigenvalues: -29.8951 55.8143 181.8821 4 C Isotropic = 69.2835 Anisotropy = 168.9225 XX= 55.8175 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= -29.8655 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 181.8984 Eigenvalues: -29.8655 55.8175 181.8984 5 C Isotropic = 69.2671 Anisotropy = 168.9225 XX= -8.4634 YX= -37.1175 ZX= 0.0000 XY= -37.1140 YY= 34.3827 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 181.8821 Eigenvalues: -29.8951 55.8143 181.8821 6 C Isotropic = 69.2671 Anisotropy = 168.9225 XX= -8.4634 YX= 37.1175 ZX= 0.0000 XY= 37.1140 YY= 34.3827 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 181.8821 Eigenvalues: -29.8951 55.8143 181.8821 7 H Isotropic = 24.3539 Anisotropy = 4.6833 XX= 27.4761 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 24.3131 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.2725 Eigenvalues: 21.2725 24.3131 27.4761 8 H Isotropic = 24.3527 Anisotropy = 4.6836 XX= 25.1022 YX= -1.3697 ZX= 0.0000 XY= -1.3709 YY= 26.6838 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.2721 Eigenvalues: 21.2721 24.3109 27.4751 9 H Isotropic = 24.3527 Anisotropy = 4.6836 XX= 25.1022 YX= 1.3697 ZX= 0.0000 XY= 1.3709 YY= 26.6838 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.2721 Eigenvalues: 21.2721 24.3109 27.4751 10 H Isotropic = 24.3539 Anisotropy = 4.6833 XX= 27.4761 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 24.3131 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.2725 Eigenvalues: 21.2725 24.3131 27.4761 11 H Isotropic = 24.3527 Anisotropy = 4.6836 XX= 25.1022 YX= -1.3697 ZX= 0.0000 XY= -1.3709 YY= 26.6838 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.2721 Eigenvalues: 21.2721 24.3109 27.4751 12 H Isotropic = 24.3527 Anisotropy = 4.6836 XX= 25.1022 YX= 1.3697 ZX= 0.0000 XY= 1.3709 YY= 26.6838 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.2721 Eigenvalues: 21.2721 24.3109 27.4751 13 Bq Isotropic = 9.8479 Anisotropy = 6.6240 XX= 7.6383 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 7.6415 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 14.2639 Eigenvalues: 7.6383 7.6415 14.2639 End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18799 -10.18773 -10.18773 -10.18717 -10.18717 Alpha occ. eigenvalues -- -10.18691 -0.84674 -0.74002 -0.74002 -0.59736 Alpha occ. eigenvalues -- -0.59736 -0.51787 -0.45815 -0.43853 -0.41653 Alpha occ. eigenvalues -- -0.41653 -0.35997 -0.33960 -0.33960 -0.24691 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- 0.00265 0.00265 0.09107 0.14508 0.14508 Alpha virt. eigenvalues -- 0.16186 0.18180 0.18180 0.19063 0.30067 Alpha virt. eigenvalues -- 0.30067 0.31817 0.31817 0.46727 0.52698 Alpha virt. eigenvalues -- 0.54821 0.55038 0.56107 0.59186 0.60119 Alpha virt. eigenvalues -- 0.60119 0.60152 0.60155 0.62463 0.62464 Alpha virt. eigenvalues -- 0.66710 0.66710 0.74248 0.81971 0.81971 Alpha virt. eigenvalues -- 0.82616 0.84413 0.84413 0.92447 0.93697 Alpha virt. eigenvalues -- 0.93697 0.95836 1.07892 1.07893 1.12957 Alpha virt. eigenvalues -- 1.12958 1.20169 1.26172 1.30041 1.40667 Alpha virt. eigenvalues -- 1.40667 1.42836 1.42836 1.43144 1.43146 Alpha virt. eigenvalues -- 1.74987 1.75781 1.81458 1.88188 1.92333 Alpha virt. eigenvalues -- 1.92333 1.96906 1.96907 1.97800 1.97800 Alpha virt. eigenvalues -- 2.02384 2.07409 2.07409 2.29642 2.29642 Alpha virt. eigenvalues -- 2.35631 2.35631 2.36672 2.41072 2.41469 Alpha virt. eigenvalues -- 2.41469 2.44334 2.44335 2.49443 2.49443 Alpha virt. eigenvalues -- 2.52552 2.59356 2.59999 2.59999 2.65773 Alpha virt. eigenvalues -- 2.77147 2.81108 2.81109 3.04875 3.04875 Alpha virt. eigenvalues -- 3.19231 3.23455 3.24745 3.24745 3.39408 Alpha virt. eigenvalues -- 3.50853 3.50853 3.95220 4.13041 4.16189 Alpha virt. eigenvalues -- 4.16189 4.43898 4.43898 4.83060 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803280 0.549501 -0.035816 -0.040495 -0.035816 0.549501 2 C 0.549501 4.803265 0.549480 -0.035816 -0.040499 -0.035812 3 C -0.035816 0.549480 4.803265 0.549501 -0.035812 -0.040499 4 C -0.040495 -0.035816 0.549501 4.803280 0.549501 -0.035816 5 C -0.035816 -0.040499 -0.035812 0.549501 4.803265 0.549480 6 C 0.549501 -0.035812 -0.040499 -0.035816 0.549480 4.803265 7 H 0.368522 -0.042224 0.004824 0.000600 0.004824 -0.042224 8 H -0.042223 0.368523 -0.042226 0.004824 0.000600 0.004824 9 H 0.004824 -0.042226 0.368523 -0.042223 0.004824 0.000600 10 H 0.000600 0.004824 -0.042224 0.368522 -0.042224 0.004824 11 H 0.004824 0.000600 0.004824 -0.042223 0.368523 -0.042226 12 H -0.042223 0.004824 0.000600 0.004824 -0.042226 0.368523 13 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.368522 -0.042223 0.004824 0.000600 0.004824 -0.042223 2 C -0.042224 0.368523 -0.042226 0.004824 0.000600 0.004824 3 C 0.004824 -0.042226 0.368523 -0.042224 0.004824 0.000600 4 C 0.000600 0.004824 -0.042223 0.368522 -0.042223 0.004824 5 C 0.004824 0.000600 0.004824 -0.042224 0.368523 -0.042226 6 C -0.042224 0.004824 0.000600 0.004824 -0.042226 0.368523 7 H 0.634479 -0.006447 -0.000189 0.000015 -0.000189 -0.006447 8 H -0.006447 0.634489 -0.006448 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006448 0.634489 -0.006447 -0.000189 0.000015 10 H 0.000015 -0.000189 -0.006447 0.634479 -0.006447 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006447 0.634489 -0.006448 12 H -0.006447 -0.000189 0.000015 -0.000189 -0.006448 0.634489 13 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 Bq 0.000000 Mulliken atomic charges: 1 1 C -0.084475 2 C -0.084439 3 C -0.084439 4 C -0.084475 5 C -0.084439 6 C -0.084439 7 H 0.084458 8 H 0.084448 9 H 0.084448 10 H 0.084458 11 H 0.084448 12 H 0.084448 13 Bq 0.000000 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000018 2 C 0.000009 3 C 0.000009 4 C -0.000018 5 C 0.000009 6 C 0.000009 13 Bq 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 458.1454 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= -31.4732 YY= -31.4733 ZZ= -38.5344 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3538 YY= 2.3536 ZZ= -4.7074 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 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= -270.7282 YYYY= -270.7275 ZZZZ= -39.9035 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.2426 XXZZ= -60.4251 YYZZ= -60.4257 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.032471058796D+02 E-N=-9.438626873715D+02 KE= 2.299428631022D+02 1\1\GINC-CX1-7-36-2\SP\RB3LYP\6-31G(d,p)\C6H6\SCAN-USER-1\23-Jan-2013\ 0\\# nmr=giao b3lyp/6-31g(d,p) geom=connectivity\\benzene NMR\\0,1\C,0 ,0.,1.396272,0.\C,0,1.209207,0.698136,0.\C,0,1.209207,-0.698136,0.\C,0 ,0.,-1.396272,0.\C,0,-1.209207,-0.698136,0.\C,0,-1.209207,0.698136,0.\ H,0,0.,2.48265,0.\H,0,2.150038,1.241325,0.\H,0,2.150038,-1.241325,0.\H ,0,0.,-2.48265,0.\H,0,-2.150038,-1.241325,0.\H,0,-2.150038,1.241325,0. \Bq,0,0.,0.,0.\\Version=EM64L-G09RevC.01\HF=-232.2582123\RMSD=8.203e-0 9\Dipole=0.,0.,0.\Quadrupole=1.7499648,1.749869,-3.4998338,0.,0.,0.\PG =C01 [X(C6H6)]\\@ IT IS A SIMPLE TASK TO MAKE THINGS COMPLEX, BUT A COMPLEX TASK TO MAKE THEM SIMPLE. Job cpu time: 0 days 0 hours 1 minutes 16.2 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 23 14:33:51 2013.