Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2508. 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 19-Nov-2013 ****************************************** %chk=E:\3rdyearlab\Aromaticity\B-\symm B_BENZENE_forfreq.chk Default route: MaxDisk=10GB ----------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity ----------------------------------------- 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=-5,140=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; ---------- BBenz_freq ---------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C 0. 0. 1.37501 C 0. 1.21988 0.677 C 0. 1.2774 -0.72069 C 0. -1.2774 -0.72069 C 0. -1.21988 0.677 H 0. 0. 2.46666 H 0. 2.14196 1.27086 H 0. 2.28265 -1.15982 H 0. 0. -2.75115 H 0. -2.28265 -1.15982 H 0. -2.14196 1.27086 B 0. 0. -1.53267 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 0.000000 0.000000 1.375010 2 6 0 0.000000 1.219878 0.676997 3 6 0 0.000000 1.277401 -0.720686 4 6 0 0.000000 -1.277401 -0.720686 5 6 0 0.000000 -1.219878 0.676997 6 1 0 0.000000 0.000000 2.466660 7 1 0 0.000000 2.141962 1.270857 8 1 0 0.000000 2.282654 -1.159818 9 1 0 0.000000 0.000000 -2.751152 10 1 0 0.000000 -2.282654 -1.159818 11 1 0 0.000000 -2.141962 1.270857 12 5 0 0.000000 0.000000 -1.532673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405462 0.000000 3 C 2.454322 1.398866 0.000000 4 C 2.454322 2.861804 2.554802 0.000000 5 C 1.405462 2.439756 2.861804 1.398866 0.000000 6 H 1.091650 2.165871 3.433792 3.433792 2.165871 7 H 2.144493 1.096772 2.171108 3.957055 3.413889 8 H 3.411138 2.122117 1.096982 3.587036 3.954949 9 H 4.126162 3.638723 2.398863 2.398863 3.638723 10 H 3.411138 3.954949 3.587036 1.096982 2.122117 11 H 2.144493 3.413889 3.957055 2.171108 1.096772 12 B 2.907683 2.524033 1.513630 1.513630 2.524033 6 7 8 9 10 6 H 0.000000 7 H 2.453150 0.000000 8 H 4.285073 2.434743 0.000000 9 H 5.217812 4.556814 2.782598 0.000000 10 H 4.285073 5.048307 4.565308 2.782598 0.000000 11 H 2.453150 4.283924 5.048307 4.556814 2.434743 12 B 3.999333 3.528141 2.312905 1.218479 2.312905 11 12 11 H 0.000000 12 B 3.528141 0.000000 Stoichiometry C5H6B(1-) Framework group C2V[C2(HBCH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.375010 2 6 0 0.000000 1.219878 0.676997 3 6 0 0.000000 1.277401 -0.720686 4 6 0 0.000000 -1.277401 -0.720686 5 6 0 0.000000 -1.219878 0.676997 6 1 0 0.000000 0.000000 2.466660 7 1 0 0.000000 2.141962 1.270857 8 1 0 0.000000 2.282654 -1.159818 9 1 0 0.000000 0.000000 -2.751152 10 1 0 0.000000 -2.282654 -1.159818 11 1 0 0.000000 -2.141962 1.270857 12 5 0 0.000000 0.000000 -1.532673 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5104363 5.3407539 2.7121342 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3718126971 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 1.21D-03 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B1) (A2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=33472662. 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) = -219.020529645 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 2.0096 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 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=33413429. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.70D-15 3.70D-09 XBig12= 1.12D+02 7.56D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.70D-15 3.70D-09 XBig12= 2.42D+01 1.83D+00. 27 vectors produced by pass 2 Test12= 7.70D-15 3.70D-09 XBig12= 2.14D-01 1.12D-01. 27 vectors produced by pass 3 Test12= 7.70D-15 3.70D-09 XBig12= 1.30D-03 7.81D-03. 27 vectors produced by pass 4 Test12= 7.70D-15 3.70D-09 XBig12= 3.80D-06 3.44D-04. 25 vectors produced by pass 5 Test12= 7.70D-15 3.70D-09 XBig12= 5.78D-09 2.01D-05. 6 vectors produced by pass 6 Test12= 7.70D-15 3.70D-09 XBig12= 5.60D-12 3.28D-07. 2 vectors produced by pass 7 Test12= 7.70D-15 3.70D-09 XBig12= 4.90D-15 9.95D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 168 with 27 vectors. Isotropic polarizability for W= 0.000000 65.47 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 (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -9.98371 -9.98370 -9.97448 -9.94512 -9.94510 Alpha occ. eigenvalues -- -6.47343 -0.60431 -0.51956 -0.46079 -0.36649 Alpha occ. eigenvalues -- -0.32176 -0.28940 -0.20944 -0.20376 -0.18987 Alpha occ. eigenvalues -- -0.16872 -0.13206 -0.09171 -0.08387 -0.03493 Alpha occ. eigenvalues -- 0.01093 Alpha virt. eigenvalues -- 0.21470 0.23247 0.26834 0.31515 0.33505 Alpha virt. eigenvalues -- 0.35289 0.35784 0.37027 0.41020 0.45216 Alpha virt. eigenvalues -- 0.48963 0.50931 0.51653 0.61206 0.61751 Alpha virt. eigenvalues -- 0.67918 0.69094 0.73829 0.76099 0.78814 Alpha virt. eigenvalues -- 0.80227 0.80416 0.81751 0.82609 0.83749 Alpha virt. eigenvalues -- 0.85615 0.86862 0.93698 0.98933 1.00633 Alpha virt. eigenvalues -- 1.01161 1.03225 1.03476 1.05599 1.11343 Alpha virt. eigenvalues -- 1.13394 1.16349 1.18823 1.26621 1.28278 Alpha virt. eigenvalues -- 1.30652 1.39450 1.39744 1.40916 1.48838 Alpha virt. eigenvalues -- 1.55975 1.58333 1.61770 1.62213 1.63738 Alpha virt. eigenvalues -- 1.75571 1.84688 1.86779 2.00396 2.07002 Alpha virt. eigenvalues -- 2.07247 2.08982 2.11646 2.11758 2.15286 Alpha virt. eigenvalues -- 2.18596 2.20389 2.28179 2.36372 2.45649 Alpha virt. eigenvalues -- 2.48170 2.50335 2.52034 2.52998 2.53630 Alpha virt. eigenvalues -- 2.58816 2.59220 2.60335 2.66661 2.66837 Alpha virt. eigenvalues -- 2.67676 2.73899 2.74821 2.77914 2.80998 Alpha virt. eigenvalues -- 2.88062 2.91966 2.93080 3.13353 3.19425 Alpha virt. eigenvalues -- 3.24208 3.31683 3.41436 3.42266 3.50909 Alpha virt. eigenvalues -- 3.62027 3.66265 3.86815 4.07537 4.38376 Alpha virt. eigenvalues -- 4.41718 4.61102 4.68171 4.95134 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.990059 0.528559 -0.037429 -0.037429 0.528559 0.339877 2 C 0.528559 4.860721 0.574275 -0.031102 -0.039812 -0.054919 3 C -0.037429 0.574275 4.812252 -0.011679 -0.031102 0.006205 4 C -0.037429 -0.031102 -0.011679 4.812252 0.574275 0.006205 5 C 0.528559 -0.039812 -0.031102 0.574275 4.860721 -0.054919 6 H 0.339877 -0.054919 0.006205 0.006205 -0.054919 0.803918 7 H -0.070237 0.322525 -0.052625 0.000212 0.007293 -0.009954 8 H 0.008780 -0.043597 0.310606 0.003114 0.000831 -0.000283 9 H 0.001585 0.001133 -0.026249 -0.026249 0.001133 0.000012 10 H 0.008780 0.000831 0.003114 0.310606 -0.043597 -0.000283 11 H -0.070237 0.007293 0.000212 -0.052625 0.322525 -0.009954 12 B -0.078061 -0.017514 0.559887 0.559887 -0.017514 0.000678 7 8 9 10 11 12 1 C -0.070237 0.008780 0.001585 0.008780 -0.070237 -0.078061 2 C 0.322525 -0.043597 0.001133 0.000831 0.007293 -0.017514 3 C -0.052625 0.310606 -0.026249 0.003114 0.000212 0.559887 4 C 0.000212 0.003114 -0.026249 0.310606 -0.052625 0.559887 5 C 0.007293 0.000831 0.001133 -0.043597 0.322525 -0.017514 6 H -0.009954 -0.000283 0.000012 -0.000283 -0.009954 0.000678 7 H 0.836189 -0.016093 -0.000189 0.000018 -0.000270 0.009116 8 H -0.016093 0.840856 -0.002402 -0.000154 0.000018 -0.060581 9 H -0.000189 -0.002402 0.957624 -0.002402 -0.000189 0.320885 10 H 0.000018 -0.000154 -0.002402 0.840856 -0.016093 -0.060581 11 H -0.000270 0.000018 -0.000189 -0.016093 0.836189 0.009116 12 B 0.009116 -0.060581 0.320885 -0.060581 0.009116 3.844737 Mulliken charges: 1 1 C -0.112804 2 C -0.108392 3 C -0.107466 4 C -0.107466 5 C -0.108392 6 H -0.026582 7 H -0.025984 8 H -0.041094 9 H -0.224690 10 H -0.041094 11 H -0.025984 12 B -0.070054 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.139386 2 C -0.134376 3 C -0.148559 4 C -0.148559 5 C -0.134376 12 B -0.294743 APT charges: 1 1 C -0.261058 2 C 0.134515 3 C -0.220982 4 C -0.220982 5 C 0.134515 6 H -0.072985 7 H -0.095479 8 H -0.093344 9 H -0.278434 10 H -0.093344 11 H -0.095479 12 B 0.163058 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.334043 2 C 0.039036 3 C -0.314326 4 C -0.314326 5 C 0.039036 12 B -0.115376 Electronic spatial extent (au): = 498.8820 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.8462 Tot= 2.8462 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9733 YY= -43.8520 ZZ= -49.9624 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2893 YY= 1.4106 ZZ= -4.6999 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 28.3782 XYY= 0.0000 XXY= 0.0000 XXZ= 2.6182 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.6522 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -47.1655 YYYY= -364.7403 ZZZZ= -431.1045 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.9401 XXZZ= -73.2441 YYZZ= -124.8682 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.883718126971D+02 E-N=-8.921753162642D+02 KE= 2.169334227905D+02 Symmetry A1 KE= 1.339790659239D+02 Symmetry A2 KE= 2.150407583063D+00 Symmetry B1 KE= 3.751766021046D+00 Symmetry B2 KE= 7.705218326248D+01 Exact polarizability: 26.847 0.000 83.376 0.000 0.000 86.200 Approx polarizability: 40.291 0.000 136.506 0.000 0.000 142.517 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 --- -13.1280 -0.0011 -0.0010 -0.0009 15.5233 18.3505 Low frequencies --- 371.3341 404.2351 565.2516 Diagonal vibrational polarizability: 2.8293080 1.9694768 2.9989141 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 B1 A2 B2 Frequencies -- 371.3340 404.2340 565.2515 Red. masses -- 2.6883 3.2176 5.7642 Frc consts -- 0.2184 0.3098 1.0851 IR Inten -- 2.2999 0.0000 0.1572 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.14 0.00 2 6 -0.08 0.00 0.00 0.22 0.00 0.00 0.00 0.23 0.21 3 6 -0.14 0.00 0.00 -0.23 0.00 0.00 0.00 -0.22 0.21 4 6 -0.14 0.00 0.00 0.23 0.00 0.00 0.00 -0.22 -0.21 5 6 -0.08 0.00 0.00 -0.22 0.00 0.00 0.00 0.23 -0.21 6 1 0.38 0.00 0.00 0.00 0.00 0.00 0.00 -0.21 0.00 7 1 -0.20 0.00 0.00 0.52 0.00 0.00 0.00 0.31 0.08 8 1 -0.35 0.00 0.00 -0.36 0.00 0.00 0.00 -0.34 -0.06 9 1 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.29 0.00 10 1 -0.35 0.00 0.00 0.36 0.00 0.00 0.00 -0.34 0.06 11 1 -0.20 0.00 0.00 -0.52 0.00 0.00 0.00 0.31 -0.08 12 5 0.25 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 0.00 4 5 6 A1 B1 B1 Frequencies -- 568.4928 607.7690 710.6390 Red. masses -- 6.2901 1.4152 2.2971 Frc consts -- 1.1977 0.3080 0.6835 IR Inten -- 0.0894 11.3914 3.2453 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.32 0.12 0.00 0.00 0.14 0.00 0.00 2 6 0.00 0.20 -0.03 -0.05 0.00 0.00 -0.18 0.00 0.00 3 6 0.00 0.29 0.01 0.10 0.00 0.00 0.09 0.00 0.00 4 6 0.00 -0.29 0.01 0.10 0.00 0.00 0.09 0.00 0.00 5 6 0.00 -0.20 -0.03 -0.05 0.00 0.00 -0.18 0.00 0.00 6 1 0.00 0.00 -0.31 -0.27 0.00 0.00 0.58 0.00 0.00 7 1 0.00 0.02 0.24 -0.45 0.00 0.00 0.08 0.00 0.00 8 1 0.00 0.18 -0.21 -0.31 0.00 0.00 0.50 0.00 0.00 9 1 0.00 0.00 0.37 -0.54 0.00 0.00 0.19 0.00 0.00 10 1 0.00 -0.18 -0.21 -0.31 0.00 0.00 0.50 0.00 0.00 11 1 0.00 -0.02 0.24 -0.45 0.00 0.00 0.08 0.00 0.00 12 5 0.00 0.00 0.39 -0.01 0.00 0.00 -0.13 0.00 0.00 7 8 9 B1 A2 B1 Frequencies -- 757.1912 814.1684 873.3645 Red. masses -- 1.2409 1.2468 1.4374 Frc consts -- 0.4192 0.4869 0.6460 IR Inten -- 7.4120 0.0000 27.6666 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 2 6 0.01 0.00 0.00 0.08 0.00 0.00 0.05 0.00 0.00 3 6 -0.04 0.00 0.00 0.07 0.00 0.00 0.06 0.00 0.00 4 6 -0.04 0.00 0.00 -0.07 0.00 0.00 0.06 0.00 0.00 5 6 0.01 0.00 0.00 -0.08 0.00 0.00 0.05 0.00 0.00 6 1 -0.82 0.00 0.00 0.00 0.00 0.00 0.20 0.00 0.00 7 1 -0.09 0.00 0.00 -0.43 0.00 0.00 -0.28 0.00 0.00 8 1 0.28 0.00 0.00 -0.55 0.00 0.00 -0.29 0.00 0.00 9 1 0.36 0.00 0.00 0.00 0.00 0.00 0.77 0.00 0.00 10 1 0.28 0.00 0.00 0.55 0.00 0.00 -0.29 0.00 0.00 11 1 -0.09 0.00 0.00 0.43 0.00 0.00 -0.28 0.00 0.00 12 5 -0.06 0.00 0.00 0.00 0.00 0.00 -0.17 0.00 0.00 10 11 12 A1 B2 A1 Frequencies -- 906.5673 917.5360 950.6903 Red. masses -- 3.5410 1.2938 6.0028 Frc consts -- 1.7147 0.6418 3.1966 IR Inten -- 0.1166 0.8687 0.3405 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.00 0.03 0.00 0.00 0.00 -0.22 2 6 0.00 0.02 0.06 0.00 -0.04 -0.06 0.00 0.31 0.18 3 6 0.00 0.26 -0.04 0.00 -0.06 0.00 0.00 -0.13 0.09 4 6 0.00 -0.26 -0.04 0.00 -0.06 0.00 0.00 0.13 0.09 5 6 0.00 -0.02 0.06 0.00 -0.04 0.06 0.00 -0.31 0.18 6 1 0.00 0.00 0.14 0.00 0.19 0.00 0.00 0.00 -0.20 7 1 0.00 -0.04 0.17 0.00 0.00 -0.12 0.00 0.25 0.26 8 1 0.00 0.43 0.33 0.00 -0.10 -0.08 0.00 -0.21 -0.15 9 1 0.00 0.00 -0.30 0.00 0.94 0.00 0.00 0.00 -0.32 10 1 0.00 -0.43 0.33 0.00 -0.10 0.08 0.00 0.21 -0.15 11 1 0.00 0.04 0.17 0.00 0.00 0.12 0.00 -0.25 0.26 12 5 0.00 0.00 -0.28 0.00 0.10 0.00 0.00 0.00 -0.32 13 14 15 A2 B1 A1 Frequencies -- 950.9786 960.1295 1012.0138 Red. masses -- 1.3068 1.1660 2.3536 Frc consts -- 0.6963 0.6333 1.4202 IR Inten -- 0.0000 1.8355 3.9344 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.25 2 6 -0.09 0.00 0.00 0.06 0.00 0.00 0.00 0.13 0.00 3 6 0.08 0.00 0.00 -0.05 0.00 0.00 0.00 0.02 -0.10 4 6 -0.08 0.00 0.00 -0.05 0.00 0.00 0.00 -0.02 -0.10 5 6 0.09 0.00 0.00 0.06 0.00 0.00 0.00 -0.13 0.00 6 1 0.00 0.00 0.00 0.32 0.00 0.00 0.00 0.00 0.26 7 1 0.53 0.00 0.00 -0.53 0.00 0.00 0.00 0.31 -0.25 8 1 -0.45 0.00 0.00 0.38 0.00 0.00 0.00 -0.14 -0.48 9 1 0.00 0.00 0.00 -0.15 0.00 0.00 0.00 0.00 0.05 10 1 0.45 0.00 0.00 0.38 0.00 0.00 0.00 0.14 -0.48 11 1 -0.53 0.00 0.00 -0.53 0.00 0.00 0.00 -0.31 -0.25 12 5 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.05 16 17 18 B2 B2 A1 Frequencies -- 1084.7348 1174.9618 1179.6383 Red. masses -- 1.3624 1.0802 1.1584 Frc consts -- 0.9445 0.8786 0.9498 IR Inten -- 3.3171 0.9642 1.0072 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 0.00 -0.01 2 6 0.00 0.04 0.04 0.00 -0.03 0.03 0.00 0.05 -0.05 3 6 0.00 0.04 -0.08 0.00 0.00 0.02 0.00 -0.01 0.04 4 6 0.00 0.04 0.08 0.00 0.00 -0.02 0.00 0.01 0.04 5 6 0.00 0.04 -0.04 0.00 -0.03 -0.03 0.00 -0.05 -0.05 6 1 0.00 -0.43 0.00 0.00 0.72 0.00 0.00 0.00 -0.01 7 1 0.00 -0.08 0.24 0.00 -0.24 0.37 0.00 0.31 -0.45 8 1 0.00 -0.15 -0.52 0.00 -0.08 -0.18 0.00 0.15 0.42 9 1 0.00 0.25 0.00 0.00 -0.09 0.00 0.00 0.00 0.02 10 1 0.00 -0.15 0.52 0.00 -0.08 0.18 0.00 -0.15 0.42 11 1 0.00 -0.08 -0.24 0.00 -0.24 -0.37 0.00 -0.31 -0.45 12 5 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 19 20 21 B2 B2 A1 Frequencies -- 1228.1233 1333.1107 1449.0503 Red. masses -- 2.3642 2.3001 1.9927 Frc consts -- 2.1010 2.4084 2.4653 IR Inten -- 1.3822 30.7338 9.0459 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 -0.16 0.00 0.00 0.00 -0.04 2 6 0.00 0.04 -0.06 0.00 0.02 -0.09 0.00 -0.08 -0.01 3 6 0.00 0.09 0.02 0.00 0.08 0.17 0.00 0.09 0.15 4 6 0.00 0.09 -0.02 0.00 0.08 -0.17 0.00 -0.09 0.15 5 6 0.00 0.04 0.06 0.00 0.02 0.09 0.00 0.08 -0.01 6 1 0.00 0.07 0.00 0.00 0.31 0.00 0.00 0.00 -0.06 7 1 0.00 -0.12 0.21 0.00 0.18 -0.35 0.00 0.15 -0.38 8 1 0.00 0.24 0.35 0.00 -0.19 -0.43 0.00 -0.19 -0.49 9 1 0.00 0.61 0.00 0.00 -0.16 0.00 0.00 0.00 -0.13 10 1 0.00 0.24 -0.35 0.00 -0.19 0.43 0.00 0.19 -0.49 11 1 0.00 -0.12 -0.21 0.00 0.18 0.35 0.00 -0.15 -0.38 12 5 0.00 -0.32 0.00 0.00 -0.05 0.00 0.00 0.00 -0.10 22 23 24 B2 B2 A1 Frequencies -- 1462.9961 1564.1245 1591.7375 Red. masses -- 2.0573 4.1768 4.2884 Frc consts -- 2.5944 6.0205 6.4016 IR Inten -- 13.8635 7.1142 40.1396 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 0.37 0.00 0.00 0.00 -0.17 2 6 0.00 -0.05 0.17 0.00 -0.20 0.04 0.00 -0.13 0.29 3 6 0.00 0.04 -0.09 0.00 0.12 0.09 0.00 0.01 -0.19 4 6 0.00 0.04 0.09 0.00 0.12 -0.09 0.00 -0.01 -0.19 5 6 0.00 -0.05 -0.17 0.00 -0.20 -0.04 0.00 0.13 0.29 6 1 0.00 0.56 0.00 0.00 -0.63 0.00 0.00 0.00 -0.18 7 1 0.00 0.33 -0.40 0.00 -0.06 -0.20 0.00 0.34 -0.46 8 1 0.00 0.09 -0.03 0.00 -0.07 -0.32 0.00 0.09 -0.02 9 1 0.00 0.20 0.00 0.00 0.09 0.00 0.00 0.00 0.05 10 1 0.00 0.09 0.03 0.00 -0.07 0.32 0.00 -0.09 -0.02 11 1 0.00 0.33 0.40 0.00 -0.06 0.20 0.00 -0.34 -0.46 12 5 0.00 -0.08 0.00 0.00 -0.15 0.00 0.00 0.00 0.06 25 26 27 A1 A1 B2 Frequencies -- 2447.0071 3028.3391 3030.3874 Red. masses -- 1.0948 1.0790 1.0825 Frc consts -- 3.8624 5.8299 5.8571 IR Inten -- 368.1840 108.7968 1.7248 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.04 -0.02 0.00 -0.03 -0.02 3 6 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 0.04 -0.02 4 6 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 0.04 0.02 5 6 0.00 0.00 0.00 0.00 0.04 -0.02 0.00 -0.03 0.02 6 1 0.00 0.00 0.00 0.00 0.00 -0.17 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 0.44 0.27 0.00 0.41 0.26 8 1 0.00 0.02 -0.02 0.00 -0.43 0.19 0.00 -0.47 0.21 9 1 0.00 0.00 0.99 0.00 0.00 0.01 0.00 0.00 0.00 10 1 0.00 -0.02 -0.02 0.00 0.43 0.19 0.00 -0.47 -0.21 11 1 0.00 -0.01 0.00 0.00 -0.44 0.27 0.00 0.41 -0.26 12 5 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 B2 A1 A1 Frequencies -- 3060.4934 3061.6332 3116.0043 Red. masses -- 1.0927 1.0884 1.0928 Frc consts -- 6.0305 6.0110 6.2518 IR Inten -- 378.0358 8.4441 113.3390 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.08 2 6 0.00 -0.04 -0.03 0.00 -0.03 -0.02 0.00 -0.02 -0.01 3 6 0.00 -0.04 0.02 0.00 -0.04 0.02 0.00 -0.01 0.00 4 6 0.00 -0.04 -0.02 0.00 0.04 0.02 0.00 0.01 0.00 5 6 0.00 -0.04 0.03 0.00 0.03 -0.02 0.00 0.02 -0.01 6 1 0.00 -0.01 0.00 0.00 0.00 -0.31 0.00 0.00 0.93 7 1 0.00 0.43 0.28 0.00 0.35 0.23 0.00 0.20 0.12 8 1 0.00 0.44 -0.20 0.00 0.48 -0.21 0.00 0.08 -0.04 9 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 10 1 0.00 0.44 0.20 0.00 -0.48 -0.21 0.00 -0.08 -0.04 11 1 0.00 0.43 -0.28 0.00 -0.35 0.23 0.00 -0.20 0.12 12 5 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 5 and mass 11.00931 Molecular mass: 77.05626 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 327.51331 337.91881 665.43212 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.26446 0.25632 0.13016 Rotational constants (GHZ): 5.51044 5.34075 2.71213 Zero-point vibrational energy 246327.3 (Joules/Mol) 58.87363 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 534.27 581.60 813.27 817.93 874.44 (Kelvin) 1022.45 1089.43 1171.41 1256.58 1304.35 1320.13 1367.83 1368.24 1381.41 1456.06 1560.69 1690.51 1697.23 1766.99 1918.05 2084.86 2104.92 2250.42 2290.15 3520.69 4357.10 4360.05 4403.36 4405.00 4483.23 Zero-point correction= 0.093821 (Hartree/Particle) Thermal correction to Energy= 0.098523 Thermal correction to Enthalpy= 0.099467 Thermal correction to Gibbs Free Energy= 0.066830 Sum of electronic and zero-point Energies= -218.926709 Sum of electronic and thermal Energies= -218.922007 Sum of electronic and thermal Enthalpies= -218.921063 Sum of electronic and thermal Free Energies= -218.953700 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 61.824 18.841 68.691 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 24.424 Vibrational 60.047 12.879 5.325 Vibration 1 0.743 1.531 1.074 Vibration 2 0.769 1.461 0.947 Vibration 3 0.921 1.106 0.513 Vibration 4 0.924 1.099 0.507 Vibration 5 0.967 1.015 0.436 Q Log10(Q) Ln(Q) Total Bot 0.182179D-30 -30.739501 -70.780317 Total V=0 0.260085D+13 12.415116 28.586860 Vib (Bot) 0.141073D-42 -42.850557 -98.667055 Vib (Bot) 1 0.489837D+00 -0.309949 -0.713683 Vib (Bot) 2 0.439553D+00 -0.356989 -0.821997 Vib (Bot) 3 0.273554D+00 -0.562958 -1.296258 Vib (Bot) 4 0.271128D+00 -0.566825 -1.305163 Vib (Bot) 5 0.243720D+00 -0.613109 -1.411735 Vib (V=0) 0.201400D+01 0.304060 0.700123 Vib (V=0) 1 0.119996D+01 0.079166 0.182286 Vib (V=0) 2 0.116574D+01 0.066601 0.153354 Vib (V=0) 3 0.106994D+01 0.029359 0.067603 Vib (V=0) 4 0.106878D+01 0.028888 0.066518 Vib (V=0) 5 0.105624D+01 0.023761 0.054712 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265869D+08 7.424667 17.095928 Rotational 0.485723D+05 4.686389 10.790809 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000029526 2 6 0.000000000 -0.000543736 0.000036962 3 6 0.000000000 0.000486200 0.000210776 4 6 0.000000000 -0.000486200 0.000210776 5 6 0.000000000 0.000543736 0.000036962 6 1 0.000000000 0.000000000 -0.000078427 7 1 0.000000000 0.000084446 -0.000035606 8 1 0.000000000 -0.000113074 -0.000051842 9 1 0.000000000 0.000000000 0.000007615 10 1 0.000000000 0.000113074 -0.000051842 11 1 0.000000000 -0.000084446 -0.000035606 12 5 0.000000000 0.000000000 -0.000279294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543736 RMS 0.000189186 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 --- 0.01112 0.01510 0.02382 0.02975 0.03440 Eigenvalues --- 0.04729 0.05128 0.05614 0.05847 0.06298 Eigenvalues --- 0.06760 0.08438 0.09285 0.14858 0.15616 Eigenvalues --- 0.17161 0.17535 0.17890 0.24069 0.32171 Eigenvalues --- 0.35449 0.54240 0.56506 0.75576 0.76816 Eigenvalues --- 0.85740 0.98099 0.98584 1.12339 1.16682 Angle between quadratic step and forces= 38.71 degrees. ClnCor: largest displacement from symmetrization is 3.91D-12 for atom 9. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.27D-28 for atom 9. TrRot= 0.000000 0.000000 0.000125 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 2.59839 0.00003 0.00000 0.00049 0.00061 2.59900 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 2.30524 -0.00054 0.00000 -0.00085 -0.00085 2.30439 Z2 1.27934 0.00004 0.00000 0.00014 0.00026 1.27960 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 2.41394 0.00049 0.00000 0.00054 0.00054 2.41448 Z3 -1.36190 0.00021 0.00000 0.00031 0.00044 -1.36146 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -2.41394 -0.00049 0.00000 -0.00054 -0.00054 -2.41448 Z4 -1.36190 0.00021 0.00000 0.00031 0.00044 -1.36146 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -2.30524 0.00054 0.00000 0.00085 0.00085 -2.30439 Z5 1.27934 0.00004 0.00000 0.00014 0.00026 1.27960 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z6 4.66131 -0.00008 0.00000 0.00019 0.00032 4.66163 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 4.04772 0.00008 0.00000 -0.00001 -0.00001 4.04771 Z7 2.40157 -0.00004 0.00000 -0.00071 -0.00058 2.40099 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 4.31359 -0.00011 0.00000 -0.00014 -0.00014 4.31345 Z8 -2.19174 -0.00005 0.00000 -0.00045 -0.00033 -2.19207 X9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z9 -5.19892 0.00001 0.00000 -0.00034 -0.00022 -5.19914 X10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y10 -4.31359 0.00011 0.00000 0.00014 0.00014 -4.31345 Z10 -2.19174 -0.00005 0.00000 -0.00045 -0.00033 -2.19207 X11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y11 -4.04772 -0.00008 0.00000 0.00001 0.00001 -4.04771 Z11 2.40157 -0.00004 0.00000 -0.00071 -0.00058 2.40099 X12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z12 -2.89633 -0.00028 0.00000 -0.00041 -0.00028 -2.89661 Item Value Threshold Converged? Maximum Force 0.000544 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.000849 0.001800 YES RMS Displacement 0.000337 0.001200 YES Predicted change in Energy=-9.154947D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-134|Freq|RB3LYP|6-31G(d,p)|C5H6B1(1-)|JK191 1|19-Nov-2013|0||# freq b3lyp/6-31g(d,p) geom=connectivity||BBenz_freq ||-1,1|C,0.,0.,1.37501|C,0.,1.219878,0.676997|C,0.,1.277401,-0.720686| C,0.,-1.277401,-0.720686|C,0.,-1.219878,0.676997|H,0.,0.,2.46666|H,0., 2.141962,1.270857|H,0.,2.282654,-1.159818|H,0.,0.,-2.751152|H,0.,-2.28 2654,-1.159818|H,0.,-2.141962,1.270857|B,0.,0.,-1.532673||Version=EM64 W-G09RevD.01|State=1-A1|HF=-219.0205296|RMSD=7.884e-009|RMSF=1.892e-00 4|ZeroPoint=0.0938211|Thermal=0.0985228|Dipole=0.,0.,1.1197631|DipoleD eriv=-0.2330637,0.,0.,0.,-0.4430909,0.,0.,0.,-0.1070207,-0.1648322,0., 0.,0.,0.2913296,-0.0047677,0.,-0.1791309,0.2770478,-0.3110173,0.,0.,0. 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7,0.00013125,0.,0.00150997,-0.00122981,0.,-0.00112907,0.00178383,0.,-0 .12194682,0.13644904,-0.00624333,0.,0.,0.00411611,0.,0.,-0.04778474,0. ,0.,-0.04778474,0.,0.,0.00411611,0.,0.,0.00012778,0.,0.,0.00651525,0., 0.,0.00242008,0.,0.,-0.03191674,0.,0.,0.00242008,0.,0.,0.00651525,0.,0 .,0.10749889,0.,-0.04889038,0.,0.,0.03012404,-0.04879589,0.,-0.1959483 9,-0.05082485,0.,-0.19594839,0.05082485,0.,0.03012404,0.04879589,0.,-0 .00110886,0.,0.,0.00185877,0.00267302,0.,-0.01039714,-0.00948027,0.,-0 .03965301,0.,0.,-0.01039714,0.00948027,0.,0.00185877,-0.00267302,0.,0. 43837768,0.,0.,-0.00102571,0.,-0.01846145,-0.01866310,0.,-0.08711737,- 0.12673943,0.,0.08711737,-0.12673943,0.,0.01846145,-0.01866310,0.,0.,0 .00093466,0.,-0.00004800,-0.00438907,0.,0.01487985,0.00868275,0.,0.,-0 .18880255,0.,-0.01487985,0.00868275,0.,0.00004800,-0.00438907,0.,0.,0. 47111130||0.,0.,-0.00002953,0.,0.00054374,-0.00003696,0.,-0.00048620,- 0.00021078,0.,0.00048620,-0.00021078,0.,-0.00054374,-0.00003696,0.,0., 0.00007843,0.,-0.00008445,0.00003561,0.,0.00011307,0.00005184,0.,0.,-0 .00000761,0.,-0.00011307,0.00005184,0.,0.00008445,0.00003561,0.,0.,0.0 0027929|||@ FROM AN ANONYMOUS WRITER, ON PERSPECTIVE: MAN, DESPITE HIS ARTISTIC PRETENSIONS, HIS SOPHISTICATION AND MANY ACCOMPLISHMENTS, OWES THE FACT OF HIS EXISTENCE TO A SIX-INCH LAYER OF TOPSOIL AND THE FACT THAT IT RAINS. Job cpu time: 0 days 0 hours 1 minutes 1.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 14:38:21 2013.