Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7796. 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. 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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: EM64W-G09RevD.01 13-Apr-2013 17-Oct-2014 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kn812\Desktop\LAB YEAR 3\COMPUTATIONAL\MINIPROJ\KN_BEN ZENE_freq.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ----------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=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; ---------------------- Benzene C6H6 Frequency ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.20922 -0.69815 0. C 0. -1.39629 0. C -1.20922 -0.69815 0. C -1.20922 0.69815 0. C 0. 1.39629 0. C 1.20922 0.69815 0. H 2.15005 -1.24133 0. H 0. -2.48266 0. H -2.15005 -1.24133 0. H -2.15005 1.24133 0. H 0. 2.48266 0. H 2.15005 1.24133 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 1.209223 -0.698145 0.000000 2 6 0 0.000000 -1.396291 0.000000 3 6 0 -1.209223 -0.698145 0.000000 4 6 0 -1.209223 0.698145 0.000000 5 6 0 0.000000 1.396291 0.000000 6 6 0 1.209223 0.698145 0.000000 7 1 0 2.150049 -1.241331 0.000000 8 1 0 0.000000 -2.482662 0.000000 9 1 0 -2.150049 -1.241331 0.000000 10 1 0 -2.150049 1.241331 0.000000 11 1 0 0.000000 2.482662 0.000000 12 1 0 2.150049 1.241331 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396291 0.000000 3 C 2.418447 1.396291 0.000000 4 C 2.792582 2.418447 1.396291 0.000000 5 C 2.418447 2.792582 2.418447 1.396291 0.000000 6 C 1.396291 2.418447 2.792582 2.418447 1.396291 7 H 1.086372 2.155626 3.402905 3.878953 3.402905 8 H 2.155626 1.086372 2.155626 3.402905 3.878953 9 H 3.402905 2.155626 1.086372 2.155626 3.402905 10 H 3.878953 3.402905 2.155626 1.086372 2.155626 11 H 3.402905 3.878953 3.402905 2.155626 1.086372 12 H 2.155626 3.402905 3.878953 3.402905 2.155626 6 7 8 9 10 6 C 0.000000 7 H 2.155626 0.000000 8 H 3.402905 2.482662 0.000000 9 H 3.878953 4.300098 2.482662 0.000000 10 H 3.402905 4.965325 4.300098 2.482662 0.000000 11 H 2.155626 4.300098 4.965325 4.300098 2.482662 12 H 1.086372 2.482662 4.300098 4.965325 4.300098 11 12 11 H 0.000000 12 H 2.482662 0.000000 Stoichiometry C6H6 Framework group D6H[3C2'(HC.CH)] Deg. of freedom 2 Full point group D6H NOp 24 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.396291 0.000000 2 6 0 1.209223 0.698145 0.000000 3 6 0 1.209223 -0.698145 0.000000 4 6 0 0.000000 -1.396291 0.000000 5 6 0 -1.209223 -0.698145 0.000000 6 6 0 -1.209223 0.698145 0.000000 7 1 0 0.000000 2.482662 0.000000 8 1 0 2.150049 1.241331 0.000000 9 1 0 2.150049 -1.241331 0.000000 10 1 0 0.000000 -2.482662 0.000000 11 1 0 -2.150049 -1.241331 0.000000 12 1 0 -2.150049 1.241331 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6897862 5.6897862 2.8448931 Standard basis: 6-31G(d,p) (6D, 7F) There are 26 symmetry adapted cartesian basis functions of AG symmetry. There are 19 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 9 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 9 symmetry adapted cartesian basis functions of B1U symmetry. There are 26 symmetry adapted cartesian basis functions of B2U symmetry. There are 19 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 19 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 9 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 9 symmetry adapted basis functions of B1U symmetry. There are 26 symmetry adapted basis functions of B2U symmetry. There are 19 symmetry adapted basis functions of B3U symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2449542252 Hartrees. NAtoms= 12 NActive= 12 NUniq= 2 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= 120 RedAO= T EigKep= 4.39D-04 NBF= 26 19 6 9 6 9 26 19 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 26 19 6 9 6 9 26 19 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (A1G) (B2U) (B1U) (E1U) (E1U) (A2U) (E2G) (E2G) (E1G) (E1G) Virtual (E2U) (E2U) (B2G) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (E2G) (E2G) (E1U) (E1U) (B2U) (B1U) (A2G) (A2U) (A1G) (E2G) (E2G) (A1G) (E1G) (E1G) (E1U) (E1U) (E2U) (E2U) (B2G) (B1U) (E2G) (E2G) (E1U) (E1U) (A1G) (E1U) (E1U) (A2G) (E2G) (E2G) (E1U) (E1U) (B1U) (B1G) (A2U) (E1G) (E1G) (E2U) (E2U) (E2G) (E2G) (B2U) (A1G) (A1G) (E1U) (E1U) (B1U) (E2G) (E2G) (E2U) (E2U) (B2G) (E1U) (E1U) (E1G) (E1G) (E2G) (E2G) (A2U) (E1G) (E1G) (B2U) (E1U) (E1U) (E2G) (E2G) (B1U) (A2G) (E2U) (E2U) (A1U) (B2G) (E2G) (E2G) (E1U) (E1U) (B1U) (A1G) (E1U) (E1U) (A2G) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) The electronic state of the initial guess is 1-A1G. Keep R1 ints in memory in symmetry-blocked form, NReq=29961214. 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) = -232.258201985 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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 0.10769116D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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=111111111111 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=29903502. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 2.31D-14 1.11D-08 XBig12= 8.69D+01 5.70D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 2.31D-14 1.11D-08 XBig12= 3.14D+01 1.97D+00. 9 vectors produced by pass 2 Test12= 2.31D-14 1.11D-08 XBig12= 1.60D+00 3.19D-01. 9 vectors produced by pass 3 Test12= 2.31D-14 1.11D-08 XBig12= 2.93D-02 3.91D-02. 9 vectors produced by pass 4 Test12= 2.31D-14 1.11D-08 XBig12= 2.52D-04 4.67D-03. 9 vectors produced by pass 5 Test12= 2.31D-14 1.11D-08 XBig12= 1.78D-06 3.69D-04. 8 vectors produced by pass 6 Test12= 2.31D-14 1.11D-08 XBig12= 8.04D-09 2.13D-05. 5 vectors produced by pass 7 Test12= 2.31D-14 1.11D-08 XBig12= 4.00D-11 1.76D-06. 3 vectors produced by pass 8 Test12= 2.31D-14 1.11D-08 XBig12= 3.46D-13 1.18D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 70 with 9 vectors. Isotropic polarizability for W= 0.000000 55.00 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 (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (A1G) (B1U) (B2U) (E1U) (E1U) (A2U) (E2G) (E2G) (E1G) (E1G) Virtual (E2U) (E2U) (A1G) (E1U) (E1U) (B2G) (E2G) (E2G) (B1U) (E2G) (E2G) (E1U) (E1U) (B2U) (A2U) (B1U) (A1G) (A2G) (A1G) (E2G) (E2G) (E1G) (E1G) (E1U) (E1U) (E2U) (E2U) (B2G) (E2G) (E2G) (B1U) (E1U) (E1U) (A1G) (E1U) (E1U) (A2G) (E2G) (E2G) (E1U) (E1U) (B1U) (B1G) (A2U) (E1G) (E1G) (E2U) (E2U) (E2G) (E2G) (A1G) (B2U) (A1G) (B1U) (E1U) (E1U) (E2G) (E2G) (E2U) (E2U) (B2G) (E1U) (E1U) (E1G) (E1G) (E2G) (E2G) (A2U) (B2U) (E1G) (E1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A2G) (E2U) (E2U) (A1U) (B2G) (E2G) (E2G) (E1U) (E1U) (B1U) (A1G) (E1U) (E1U) (A2G) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -10.18799 -10.18773 -10.18773 -10.18718 -10.18718 Alpha occ. eigenvalues -- -10.18691 -0.84673 -0.74001 -0.74001 -0.59736 Alpha occ. eigenvalues -- -0.59736 -0.51787 -0.45816 -0.43853 -0.41653 Alpha occ. eigenvalues -- -0.41653 -0.35996 -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 -- 0.16185 0.18180 0.18180 0.19063 0.30066 Alpha virt. eigenvalues -- 0.30066 0.31816 0.31816 0.46727 0.52701 Alpha virt. eigenvalues -- 0.54819 0.55038 0.56106 0.59186 0.60118 Alpha virt. eigenvalues -- 0.60118 0.60153 0.60153 0.62463 0.62463 Alpha virt. eigenvalues -- 0.66710 0.66710 0.74248 0.81972 0.81972 Alpha virt. eigenvalues -- 0.82615 0.84414 0.84414 0.92448 0.93696 Alpha virt. eigenvalues -- 0.93696 0.95835 1.07892 1.07892 1.12955 Alpha virt. eigenvalues -- 1.12955 1.20168 1.26173 1.30042 1.40667 Alpha virt. eigenvalues -- 1.40667 1.42835 1.42835 1.43145 1.43145 Alpha virt. eigenvalues -- 1.74988 1.75779 1.81458 1.88187 1.92333 Alpha virt. eigenvalues -- 1.92333 1.96904 1.96904 1.97799 1.97799 Alpha virt. eigenvalues -- 2.02382 2.07406 2.07406 2.29640 2.29640 Alpha virt. eigenvalues -- 2.35630 2.35630 2.36673 2.41072 2.41470 Alpha virt. eigenvalues -- 2.41470 2.44334 2.44334 2.49443 2.49443 Alpha virt. eigenvalues -- 2.52553 2.59355 2.59999 2.59999 2.65769 Alpha virt. eigenvalues -- 2.77146 2.81106 2.81106 3.04874 3.04874 Alpha virt. eigenvalues -- 3.19228 3.23457 3.24746 3.24746 3.39407 Alpha virt. eigenvalues -- 3.50852 3.50852 3.95216 4.13039 4.16188 Alpha virt. eigenvalues -- 4.16188 4.43897 4.43897 4.83057 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803280 0.549486 -0.035814 -0.040494 -0.035814 0.549486 2 C 0.549486 4.803280 0.549486 -0.035814 -0.040494 -0.035814 3 C -0.035814 0.549486 4.803280 0.549486 -0.035814 -0.040494 4 C -0.040494 -0.035814 0.549486 4.803280 0.549486 -0.035814 5 C -0.035814 -0.040494 -0.035814 0.549486 4.803280 0.549486 6 C 0.549486 -0.035814 -0.040494 -0.035814 0.549486 4.803280 7 H 0.368523 -0.042224 0.004823 0.000599 0.004823 -0.042224 8 H -0.042224 0.368523 -0.042224 0.004823 0.000599 0.004823 9 H 0.004823 -0.042224 0.368523 -0.042224 0.004823 0.000599 10 H 0.000599 0.004823 -0.042224 0.368523 -0.042224 0.004823 11 H 0.004823 0.000599 0.004823 -0.042224 0.368523 -0.042224 12 H -0.042224 0.004823 0.000599 0.004823 -0.042224 0.368523 7 8 9 10 11 12 1 C 0.368523 -0.042224 0.004823 0.000599 0.004823 -0.042224 2 C -0.042224 0.368523 -0.042224 0.004823 0.000599 0.004823 3 C 0.004823 -0.042224 0.368523 -0.042224 0.004823 0.000599 4 C 0.000599 0.004823 -0.042224 0.368523 -0.042224 0.004823 5 C 0.004823 0.000599 0.004823 -0.042224 0.368523 -0.042224 6 C -0.042224 0.004823 0.000599 0.004823 -0.042224 0.368523 7 H 0.634483 -0.006447 -0.000189 0.000015 -0.000189 -0.006447 8 H -0.006447 0.634483 -0.006447 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006447 0.634483 -0.006447 -0.000189 0.000015 10 H 0.000015 -0.000189 -0.006447 0.634483 -0.006447 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006447 0.634483 -0.006447 12 H -0.006447 -0.000189 0.000015 -0.000189 -0.006447 0.634483 Mulliken charges: 1 1 C -0.084452 2 C -0.084452 3 C -0.084452 4 C -0.084452 5 C -0.084452 6 C -0.084452 7 H 0.084452 8 H 0.084452 9 H 0.084452 10 H 0.084452 11 H 0.084452 12 H 0.084452 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 APT charges: 1 1 C -0.015197 2 C -0.015210 3 C -0.015210 4 C -0.015197 5 C -0.015210 6 C -0.015210 7 H 0.015211 8 H 0.015213 9 H 0.015213 10 H 0.015211 11 H 0.015213 12 H 0.015213 Sum of APT charges = 0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000014 2 C 0.000004 3 C 0.000004 4 C 0.000014 5 C 0.000004 6 C 0.000004 Electronic spatial extent (au): = 458.1535 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= -31.4732 ZZ= -38.5345 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3538 YY= 2.3538 ZZ= -4.7075 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= -270.7323 YYYY= -270.7323 ZZZZ= -39.9037 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.2441 XXZZ= -60.4265 YYZZ= -60.4265 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.032449542252D+02 E-N=-9.438582319856D+02 KE= 2.299426559338D+02 Symmetry AG KE= 7.407430657859D+01 Symmetry B1G KE= 3.747960546110D+01 Symmetry B2G KE= 2.235093424334D+00 Symmetry B3G KE= 2.235093424334D+00 Symmetry AU KE=-1.389034846739D-16 Symmetry B1U KE= 1.864664756547D+00 Symmetry B2U KE= 7.177577258330D+01 Symmetry B3U KE= 4.027811970556D+01 Exact polarizability: 71.790 0.000 71.791 0.000 0.000 21.426 Approx polarizability: 119.448 0.000 119.448 0.000 0.000 32.013 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 --- -11.2063 -7.2461 -7.2461 -0.0055 -0.0055 -0.0003 Low frequencies --- 414.4985 414.4985 621.0622 Diagonal vibrational polarizability: 0.2795694 0.2795905 4.1346490 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 E2U E2U E2G Frequencies -- 414.4985 414.4985 621.0622 Red. masses -- 2.9462 2.9462 6.0756 Frc consts -- 0.2982 0.2982 1.3807 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.15 0.00 0.00 0.19 0.15 0.11 0.00 2 6 0.00 0.00 0.24 0.00 0.00 0.03 0.15 0.22 0.00 3 6 0.00 0.00 -0.09 0.00 0.00 -0.22 -0.29 0.20 0.00 4 6 0.00 0.00 -0.15 0.00 0.00 0.19 -0.15 -0.11 0.00 5 6 0.00 0.00 0.24 0.00 0.00 0.03 -0.15 -0.22 0.00 6 6 0.00 0.00 -0.09 0.00 0.00 -0.22 0.29 -0.20 0.00 7 1 0.00 0.00 -0.32 0.00 0.00 0.41 -0.21 0.11 0.00 8 1 0.00 0.00 0.52 0.00 0.00 0.07 0.29 -0.03 0.00 9 1 0.00 0.00 -0.20 0.00 0.00 -0.48 -0.33 0.14 0.00 10 1 0.00 0.00 -0.32 0.00 0.00 0.41 0.21 -0.11 0.00 11 1 0.00 0.00 0.52 0.00 0.00 0.07 -0.29 0.03 0.00 12 1 0.00 0.00 -0.20 0.00 0.00 -0.48 0.33 -0.14 0.00 4 5 6 E2G A2U B2G Frequencies -- 621.0622 695.0824 718.3566 Red. masses -- 6.0756 1.0848 3.8791 Frc consts -- 1.3807 0.3088 1.1794 IR Inten -- 0.0000 74.2298 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.34 0.00 0.00 0.00 0.03 0.00 0.00 0.21 2 6 -0.28 -0.05 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 3 6 -0.14 -0.09 0.00 0.00 0.00 0.03 0.00 0.00 0.21 4 6 0.05 -0.34 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 5 6 0.28 0.05 0.00 0.00 0.00 0.03 0.00 0.00 0.21 6 6 0.14 0.09 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 7 1 0.07 0.34 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 8 1 -0.16 -0.26 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 9 1 0.05 0.23 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 10 1 -0.07 -0.34 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 11 1 0.16 0.26 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 12 1 -0.05 -0.23 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 7 8 9 E1G E1G E2U Frequencies -- 865.5701 865.5701 974.8490 Red. masses -- 1.2476 1.2476 1.3584 Frc consts -- 0.5507 0.5507 0.7606 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 0.01 2 6 0.00 0.00 0.07 0.00 0.00 -0.04 0.00 0.00 -0.09 3 6 0.00 0.00 0.07 0.00 0.00 0.04 0.00 0.00 0.09 4 6 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 0.01 5 6 0.00 0.00 -0.07 0.00 0.00 0.04 0.00 0.00 -0.09 6 6 0.00 0.00 -0.07 0.00 0.00 -0.04 0.00 0.00 0.09 7 1 0.00 0.00 -0.01 0.00 0.00 0.57 0.00 0.00 -0.03 8 1 0.00 0.00 -0.50 0.00 0.00 0.27 0.00 0.00 0.51 9 1 0.00 0.00 -0.49 0.00 0.00 -0.30 0.00 0.00 -0.47 10 1 0.00 0.00 0.01 0.00 0.00 -0.57 0.00 0.00 -0.03 11 1 0.00 0.00 0.50 0.00 0.00 -0.27 0.00 0.00 0.51 12 1 0.00 0.00 0.49 0.00 0.00 0.30 0.00 0.00 -0.47 10 11 12 E2U B2G B1U Frequencies -- 974.8490 1013.5007 1017.7878 Red. masses -- 1.3584 1.2228 6.5562 Frc consts -- 0.7606 0.7401 4.0015 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.00 0.00 -0.06 0.00 0.29 0.00 2 6 0.00 0.00 0.05 0.00 0.00 0.06 -0.25 -0.15 0.00 3 6 0.00 0.00 0.06 0.00 0.00 -0.06 0.25 -0.15 0.00 4 6 0.00 0.00 -0.10 0.00 0.00 0.06 0.00 0.29 0.00 5 6 0.00 0.00 0.05 0.00 0.00 -0.06 -0.25 -0.15 0.00 6 6 0.00 0.00 0.06 0.00 0.00 0.06 0.25 -0.15 0.00 7 1 0.00 0.00 0.57 0.00 0.00 0.40 0.00 0.29 0.00 8 1 0.00 0.00 -0.25 0.00 0.00 -0.40 -0.25 -0.14 0.00 9 1 0.00 0.00 -0.31 0.00 0.00 0.40 0.25 -0.14 0.00 10 1 0.00 0.00 0.57 0.00 0.00 -0.40 0.00 0.29 0.00 11 1 0.00 0.00 -0.25 0.00 0.00 0.40 -0.25 -0.14 0.00 12 1 0.00 0.00 -0.31 0.00 0.00 -0.40 0.25 -0.14 0.00 13 14 15 A1G E1U E1U Frequencies -- 1019.6382 1066.5097 1066.5097 Red. masses -- 6.0145 1.6873 1.6873 Frc consts -- 3.6842 1.1308 1.1308 IR Inten -- 0.0000 3.3853 3.3851 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.28 0.00 0.06 -0.07 0.00 -0.05 -0.09 0.00 2 6 0.24 0.14 0.00 -0.11 -0.05 0.00 -0.03 0.08 0.00 3 6 0.24 -0.14 0.00 0.00 0.09 0.00 0.11 -0.03 0.00 4 6 0.00 -0.28 0.00 0.06 -0.07 0.00 -0.05 -0.09 0.00 5 6 -0.24 -0.14 0.00 -0.11 -0.05 0.00 -0.03 0.08 0.00 6 6 -0.24 0.14 0.00 0.00 0.09 0.00 0.11 -0.03 0.00 7 1 0.00 0.30 0.00 0.43 -0.08 0.00 -0.34 -0.10 0.00 8 1 0.26 0.15 0.00 -0.15 0.01 0.00 -0.25 0.48 0.00 9 1 0.26 -0.15 0.00 0.21 0.46 0.00 0.20 0.11 0.00 10 1 0.00 -0.30 0.00 0.43 -0.08 0.00 -0.34 -0.10 0.00 11 1 -0.26 -0.15 0.00 -0.15 0.01 0.00 -0.25 0.48 0.00 12 1 -0.26 0.15 0.00 0.21 0.46 0.00 0.20 0.11 0.00 16 17 18 B2U E2G E2G Frequencies -- 1179.7664 1202.6210 1202.6210 Red. masses -- 1.0809 1.1345 1.1345 Frc consts -- 0.8864 0.9668 0.9668 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 2 6 -0.02 0.03 0.00 -0.02 0.04 0.00 0.03 -0.04 0.00 3 6 -0.02 -0.03 0.00 0.01 0.02 0.00 0.03 0.05 0.00 4 6 0.03 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 5 6 -0.02 0.03 0.00 0.02 -0.04 0.00 -0.03 0.04 0.00 6 6 -0.02 -0.03 0.00 -0.01 -0.02 0.00 -0.03 -0.05 0.00 7 1 0.41 0.00 0.00 0.57 0.00 0.00 0.09 0.00 0.00 8 1 -0.20 0.35 0.00 -0.18 0.32 0.00 0.22 -0.38 0.00 9 1 -0.20 -0.35 0.00 0.10 0.18 0.00 0.27 0.46 0.00 10 1 0.41 0.00 0.00 -0.57 0.00 0.00 -0.09 0.00 0.00 11 1 -0.20 0.35 0.00 0.18 -0.32 0.00 -0.22 0.38 0.00 12 1 -0.20 -0.35 0.00 -0.10 -0.18 0.00 -0.27 -0.46 0.00 19 20 21 B2U A2G E1U Frequencies -- 1355.7379 1380.7856 1524.5276 Red. masses -- 6.6470 1.2476 2.0336 Frc consts -- 7.1983 1.4014 2.7848 IR Inten -- 0.0000 0.0000 6.6210 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.00 0.00 -0.06 0.00 0.00 -0.14 -0.04 0.00 2 6 -0.15 0.25 0.00 -0.03 0.05 0.00 -0.01 0.13 0.00 3 6 -0.15 -0.25 0.00 0.03 0.05 0.00 0.07 -0.06 0.00 4 6 0.29 0.00 0.00 0.06 0.00 0.00 -0.14 -0.04 0.00 5 6 -0.15 0.25 0.00 0.03 -0.05 0.00 -0.01 0.13 0.00 6 6 -0.15 -0.25 0.00 -0.03 -0.05 0.00 0.07 -0.06 0.00 7 1 -0.28 0.00 0.00 0.40 0.00 0.00 0.50 -0.04 0.00 8 1 0.14 -0.25 0.00 0.20 -0.35 0.00 0.27 -0.34 0.00 9 1 0.14 0.25 0.00 -0.20 -0.35 0.00 0.13 0.00 0.00 10 1 -0.28 0.00 0.00 -0.40 0.00 0.00 0.50 -0.04 0.00 11 1 0.14 -0.25 0.00 -0.20 0.35 0.00 0.27 -0.34 0.00 12 1 0.14 0.25 0.00 0.20 0.35 0.00 0.13 0.00 0.00 22 23 24 E1U E2G E2G Frequencies -- 1524.5276 1652.8216 1652.8216 Red. masses -- 2.0336 5.3863 5.3863 Frc consts -- 2.7848 8.6694 8.6694 IR Inten -- 6.6226 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.09 0.00 0.19 0.12 0.00 0.27 -0.09 0.00 2 6 -0.11 0.04 0.00 -0.05 -0.19 0.00 -0.21 0.23 0.00 3 6 0.08 0.12 0.00 0.18 0.28 0.00 0.12 -0.10 0.00 4 6 0.06 -0.09 0.00 -0.19 -0.12 0.00 -0.27 0.09 0.00 5 6 -0.11 0.04 0.00 0.05 0.19 0.00 0.21 -0.23 0.00 6 6 0.08 0.12 0.00 -0.18 -0.28 0.00 -0.12 0.10 0.00 7 1 -0.21 -0.11 0.00 -0.24 0.14 0.00 -0.34 -0.10 0.00 8 1 0.08 -0.33 0.00 -0.22 0.08 0.00 0.13 -0.36 0.00 9 1 -0.25 -0.47 0.00 -0.19 -0.37 0.00 0.16 -0.05 0.00 10 1 -0.21 -0.11 0.00 0.24 -0.14 0.00 0.34 0.10 0.00 11 1 0.08 -0.33 0.00 0.22 -0.08 0.00 -0.13 0.36 0.00 12 1 -0.25 -0.47 0.00 0.19 0.37 0.00 -0.16 0.05 0.00 25 26 27 B1U E2G E2G Frequencies -- 3171.5357 3181.1076 3181.1076 Red. masses -- 1.0834 1.0876 1.0876 Frc consts -- 6.4205 6.4844 6.4844 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 2 6 0.03 0.02 0.00 -0.04 -0.02 0.00 0.01 0.01 0.00 3 6 -0.03 0.02 0.00 0.03 -0.02 0.00 0.03 -0.02 0.00 4 6 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 5 6 0.03 0.02 0.00 0.04 0.02 0.00 -0.01 -0.01 0.00 6 6 -0.03 0.02 0.00 -0.03 0.02 0.00 -0.03 0.02 0.00 7 1 0.00 0.41 0.00 0.00 -0.11 0.00 0.00 0.56 0.00 8 1 -0.35 -0.20 0.00 0.47 0.27 0.00 -0.16 -0.09 0.00 9 1 0.35 -0.20 0.00 -0.37 0.21 0.00 -0.33 0.19 0.00 10 1 0.00 0.41 0.00 0.00 0.11 0.00 0.00 -0.56 0.00 11 1 -0.35 -0.20 0.00 -0.47 -0.27 0.00 0.16 0.09 0.00 12 1 0.35 -0.20 0.00 0.37 -0.21 0.00 0.33 -0.19 0.00 28 29 30 E1U E1U A1G Frequencies -- 3196.7777 3196.7777 3207.3732 Red. masses -- 1.0953 1.0953 1.0997 Frc consts -- 6.5949 6.5949 6.6656 IR Inten -- 46.6364 46.6416 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 2 6 0.04 0.03 0.00 0.02 0.01 0.00 -0.03 -0.02 0.00 3 6 0.03 -0.02 0.00 -0.03 0.01 0.00 -0.03 0.02 0.00 4 6 0.00 0.01 0.00 0.00 0.05 0.00 0.00 0.04 0.00 5 6 0.04 0.03 0.00 0.02 0.01 0.00 0.03 0.02 0.00 6 6 0.03 -0.02 0.00 -0.03 0.01 0.00 0.03 -0.02 0.00 7 1 0.00 -0.11 0.00 0.00 -0.56 0.00 0.00 0.41 0.00 8 1 -0.47 -0.27 0.00 -0.16 -0.09 0.00 0.35 0.20 0.00 9 1 -0.37 0.22 0.00 0.33 -0.19 0.00 0.35 -0.20 0.00 10 1 0.00 -0.11 0.00 0.00 -0.56 0.00 0.00 -0.41 0.00 11 1 -0.47 -0.27 0.00 -0.16 -0.09 0.00 -0.35 -0.20 0.00 12 1 -0.37 0.22 0.00 0.33 -0.19 0.00 -0.35 0.20 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 78.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 317.18964 317.18964 634.37927 X 0.70711 0.70711 0.00000 Y -0.70711 0.70711 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.27307 0.27307 0.13653 Rotational constants (GHZ): 5.68979 5.68979 2.84489 Zero-point vibrational energy 264137.0 (Joules/Mol) 63.13025 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 596.37 596.37 893.57 893.57 1000.07 (Kelvin) 1033.55 1245.36 1245.36 1402.59 1402.59 1458.20 1464.37 1467.03 1534.47 1534.47 1697.42 1730.30 1730.30 1950.60 1986.64 2193.45 2193.45 2378.04 2378.04 4563.13 4576.90 4576.90 4599.44 4599.44 4614.69 Zero-point correction= 0.100604 (Hartree/Particle) Thermal correction to Energy= 0.104993 Thermal correction to Enthalpy= 0.105937 Thermal correction to Gibbs Free Energy= 0.075489 Sum of electronic and zero-point Energies= -232.157598 Sum of electronic and thermal Energies= -232.153209 Sum of electronic and thermal Enthalpies= -232.152265 Sum of electronic and thermal Free Energies= -232.182713 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 65.884 17.138 64.083 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.979 Rotational 0.889 2.981 20.722 Vibrational 64.106 11.177 4.382 Vibration 1 0.778 1.439 0.911 Vibration 2 0.778 1.439 0.911 Q Log10(Q) Ln(Q) Total Bot 0.189490D-34 -34.722414 -79.951314 Total V=0 0.356719D+12 11.552327 26.600215 Vib (Bot) 0.927765D-46 -46.032562 -105.993892 Vib (Bot) 1 0.425393D+00 -0.371209 -0.854741 Vib (Bot) 2 0.425393D+00 -0.371209 -0.854741 Vib (V=0) 0.174654D+01 0.242179 0.557638 Vib (V=0) 1 0.115648D+01 0.063136 0.145377 Vib (V=0) 2 0.115648D+01 0.063136 0.145377 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.271012D+08 7.432989 17.115090 Rotational 0.753631D+04 3.877159 8.927488 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054217 -0.000031302 0.000000000 2 6 0.000000000 -0.000062605 0.000000000 3 6 -0.000054217 -0.000031302 0.000000000 4 6 -0.000054217 0.000031302 0.000000000 5 6 0.000000000 0.000062605 0.000000000 6 6 0.000054217 0.000031302 0.000000000 7 1 -0.000015190 0.000008770 0.000000000 8 1 0.000000000 0.000017540 0.000000000 9 1 0.000015190 0.000008770 0.000000000 10 1 0.000015190 -0.000008770 0.000000000 11 1 0.000000000 -0.000017540 0.000000000 12 1 -0.000015190 -0.000008770 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062605 RMS 0.000026542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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 --- 0.01483 0.01483 0.02890 0.03258 0.05074 Eigenvalues --- 0.05074 0.05403 0.06391 0.06391 0.07756 Eigenvalues --- 0.07756 0.10394 0.10394 0.17866 0.19001 Eigenvalues --- 0.19068 0.19068 0.19742 0.28175 0.39374 Eigenvalues --- 0.39374 0.67982 0.67982 0.82004 0.94977 Eigenvalues --- 1.03682 1.11221 1.11221 1.29044 1.29044 Angle between quadratic step and forces= 38.58 degrees. ClnCor: largest displacement from symmetrization is 1.54D-12 for atom 2. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.26D-15 for atom 9. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.28510 0.00005 0.00000 0.00008 0.00008 2.28518 Y1 -1.31930 -0.00003 0.00000 -0.00004 -0.00004 -1.31935 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 -2.63861 -0.00006 0.00000 -0.00009 -0.00009 -2.63870 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -2.28510 -0.00005 0.00000 -0.00008 -0.00008 -2.28518 Y3 -1.31930 -0.00003 0.00000 -0.00004 -0.00004 -1.31935 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -2.28510 -0.00005 0.00000 -0.00008 -0.00008 -2.28518 Y4 1.31930 0.00003 0.00000 0.00004 0.00004 1.31935 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 2.63861 0.00006 0.00000 0.00009 0.00009 2.63870 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 2.28510 0.00005 0.00000 0.00008 0.00008 2.28518 Y6 1.31930 0.00003 0.00000 0.00004 0.00004 1.31935 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 4.06300 -0.00002 0.00000 0.00003 0.00003 4.06304 Y7 -2.34578 0.00001 0.00000 -0.00002 -0.00002 -2.34579 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 -4.69155 0.00002 0.00000 -0.00004 -0.00004 -4.69159 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 -4.06300 0.00002 0.00000 -0.00003 -0.00003 -4.06304 Y9 -2.34578 0.00001 0.00000 -0.00002 -0.00002 -2.34579 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 -4.06300 0.00002 0.00000 -0.00003 -0.00003 -4.06304 Y10 2.34578 -0.00001 0.00000 0.00002 0.00002 2.34579 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y11 4.69155 -0.00002 0.00000 0.00004 0.00004 4.69159 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 4.06300 -0.00002 0.00000 0.00003 0.00003 4.06304 Y12 2.34578 -0.00001 0.00000 0.00002 0.00002 2.34579 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000089 0.001800 YES RMS Displacement 0.000039 0.001200 YES Predicted change in Energy=-1.465843D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-291|Freq|RB3LYP|6-31G(d,p)|C6H6|KN812|17-Oc t-2014|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultr afine||Benzene C6H6 Frequency||0,1|C,1.2092233514,-0.6981454275,0.|C,0 .,-1.3962908549,0.|C,-1.2092233515,-0.6981454274,0.|C,-1.2092233514,0. 6981454275,0.|C,0.,1.3962908549,0.|C,1.2092233515,0.6981454274,0.|H,2. 1500487791,-1.2413312415,0.|H,-0.0000000001,-2.4826624829,0.|H,-2.1500 487792,-1.2413312414,0.|H,-2.1500487791,1.2413312415,0.|H,0.0000000001 ,2.4826624829,0.|H,2.1500487792,1.2413312414,0.||Version=EM64W-G09RevD .01|State=1-A1G|HF=-232.258202|RMSD=5.550e-009|RMSF=2.654e-005|ZeroPoi nt=0.1006045|Thermal=0.1049925|Dipole=0.,0.,0.|DipoleDeriv=0.0808984,- 0.0855338,0.,-0.0855338,-0.0178674,0.,0.,0.,-0.1086224,-0.0672661,0.00 00113,0.,-0.0000102,0.130259,0.,0.,0.,-0.108622,0.0808772,0.0855204,0. ,0.0855419,-0.0178844,0.,0.,0.,-0.108622,0.0808984,-0.0855338,0.,-0.08 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754,0.,-0.00001519,-0.00000877,0.,-0.00001519,0.00000877,0.,0.,0.00001 754,0.,0.00001519,0.00000877,0.|||@ I LOVE THOSE WHO LONG FOR THE IMPOSSIBLE. -- GOETHE Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 17 17:24:58 2014.