Entering Link 1 = C:\G09W\l1.exe PID= 548. 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. 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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 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: EM64W-G09RevC.01 23-Sep-2011 25-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\ajg110\3rdyearlab\Inorganic\Benzene\Benzene_freq_2.chk ----------------------------------------- # 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=-5/1,2,3; 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_freq_v2 --------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.0616 -0.90688 0.00001 C 0.25472 -1.37267 0.00007 C 1.31622 -0.4659 -0.00006 C 1.06152 0.90697 0.00001 C -0.25461 1.37269 0.00006 C -1.31626 0.4658 -0.00006 H -1.88721 -1.61248 -0.00007 H 0.45267 -2.44056 0.00008 H 2.34006 -0.82819 -0.00015 H 1.88731 1.61236 0.00001 H -0.4528 2.44053 0.00001 H -2.34002 0.82834 -0.00006 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 -1.061595 -0.906879 0.000005 2 6 0 0.254724 -1.372673 0.000067 3 6 0 1.316222 -0.465902 -0.000055 4 6 0 1.061518 0.906968 0.000008 5 6 0 -0.254608 1.372692 0.000061 6 6 0 -1.316262 0.465796 -0.000056 7 1 0 -1.887214 -1.612478 -0.000065 8 1 0 0.452667 -2.440560 0.000077 9 1 0 2.340064 -0.828187 -0.000148 10 1 0 1.887310 1.612355 0.000009 11 1 0 -0.452800 2.440527 0.000014 12 1 0 -2.340022 0.828335 -0.000059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396302 0.000000 3 C 2.418362 1.396070 0.000000 4 C 2.792427 2.418198 1.396297 0.000000 5 C 2.418196 2.792212 2.418250 1.396097 0.000000 6 C 1.396099 2.418257 2.792496 2.418361 1.396270 7 H 1.086056 2.155320 3.402446 3.878483 3.402447 8 H 2.155265 1.086077 2.155227 3.402447 3.878289 9 H 3.402569 2.155251 1.086049 2.155329 3.402380 10 H 3.878477 3.402312 2.155294 1.086049 2.155284 11 H 3.402317 3.878284 3.402465 2.155217 1.086072 12 H 2.155306 3.402520 3.878553 3.402449 2.155290 6 7 8 9 10 6 C 0.000000 7 H 2.155275 0.000000 8 H 3.402354 2.482088 0.000000 9 H 3.878545 4.299418 2.482340 0.000000 10 H 3.402568 4.964532 4.299340 2.482183 0.000000 11 H 2.155256 4.299348 4.964361 4.299370 2.482334 12 H 1.086057 2.482459 4.299394 4.964602 4.299421 11 12 11 H 0.000000 12 H 2.482090 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.061585 -0.906891 -0.000005 2 6 0 -0.254739 -1.372670 -0.000067 3 6 0 -1.316227 -0.465887 0.000055 4 6 0 -1.061508 0.906980 -0.000008 5 6 0 0.254623 1.372689 -0.000061 6 6 0 1.316267 0.465781 0.000056 7 1 0 1.887196 -1.612499 0.000065 8 1 0 -0.452694 -2.440555 -0.000077 9 1 0 -2.340073 -0.828161 0.000148 10 1 0 -1.887292 1.612376 -0.000009 11 1 0 0.452827 2.440522 -0.000014 12 1 0 2.340031 0.828309 0.000059 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6912218 5.6904553 2.8454193 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2663172028 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27462046. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.258205512 A.U. after 11 cycles Convg = 0.3841D-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 0.10775578D+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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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 canonical form, NReq=27181036. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 8.68D+01 5.01D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.33D-15 2.56D-09 XBig12= 1.35D+01 9.87D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 1.02D-01 1.05D-01. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 1.15D-04 2.46D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 5.51D-08 5.73D-05. 24 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 2.08D-11 9.37D-07. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 7.16D-15 1.81D-08. Inverted reduced A of dimension 207 with in-core refinement. Isotropic polarizability for W= 0.000000 54.98 Bohr**3. 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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18792 -10.18766 -10.18766 -10.18711 -10.18710 Alpha occ. eigenvalues -- -10.18684 -0.84677 -0.74006 -0.74004 -0.59741 Alpha occ. eigenvalues -- -0.59740 -0.51794 -0.45822 -0.43854 -0.41658 Alpha occ. eigenvalues -- -0.41655 -0.35998 -0.33963 -0.33960 -0.24692 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- 0.00267 0.00268 0.09118 0.14516 0.14517 Alpha virt. eigenvalues -- 0.16190 0.18187 0.18188 0.19075 0.30073 Alpha virt. eigenvalues -- 0.30074 0.31820 0.31823 0.46726 0.52700 Alpha virt. eigenvalues -- 0.54835 0.55047 0.56116 0.59185 0.60124 Alpha virt. eigenvalues -- 0.60126 0.60154 0.60154 0.62466 0.62468 Alpha virt. eigenvalues -- 0.66712 0.66713 0.74251 0.81989 0.81991 Alpha virt. eigenvalues -- 0.82633 0.84426 0.84429 0.92469 0.93699 Alpha virt. eigenvalues -- 0.93702 0.95846 1.07892 1.07893 1.12959 Alpha virt. eigenvalues -- 1.12965 1.20180 1.26174 1.30038 1.40664 Alpha virt. eigenvalues -- 1.40669 1.42836 1.42840 1.43161 1.43166 Alpha virt. eigenvalues -- 1.75003 1.75784 1.81492 1.88215 1.92375 Alpha virt. eigenvalues -- 1.92380 1.96914 1.96916 1.97802 1.97805 Alpha virt. eigenvalues -- 2.02384 2.07416 2.07420 2.29652 2.29658 Alpha virt. eigenvalues -- 2.35669 2.35672 2.36699 2.41104 2.41494 Alpha virt. eigenvalues -- 2.41497 2.44330 2.44333 2.49463 2.49466 Alpha virt. eigenvalues -- 2.52598 2.59337 2.60037 2.60040 2.65790 Alpha virt. eigenvalues -- 2.77198 2.81150 2.81152 3.04930 3.04935 Alpha virt. eigenvalues -- 3.19267 3.23529 3.24816 3.24817 3.39481 Alpha virt. eigenvalues -- 3.50923 3.50929 3.95294 4.13050 4.16186 Alpha virt. eigenvalues -- 4.16188 4.43905 4.43907 4.83094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803149 0.549447 -0.035806 -0.040528 -0.035808 0.549611 2 C 0.549447 4.803199 0.549630 -0.035809 -0.040541 -0.035807 3 C -0.035806 0.549630 4.803182 0.549450 -0.035806 -0.040521 4 C -0.040528 -0.035809 0.549450 4.803143 0.549611 -0.035807 5 C -0.035808 -0.040541 -0.035806 0.549611 4.803195 0.549467 6 C 0.549611 -0.035807 -0.040521 -0.035807 0.549467 4.803185 7 H 0.368556 -0.042251 0.004828 0.000601 0.004829 -0.042257 8 H -0.042254 0.368561 -0.042254 0.004830 0.000601 0.004829 9 H 0.004828 -0.042248 0.368570 -0.042249 0.004829 0.000600 10 H 0.000601 0.004830 -0.042259 0.368557 -0.042251 0.004828 11 H 0.004830 0.000601 0.004829 -0.042254 0.368561 -0.042256 12 H -0.042248 0.004828 0.000600 0.004828 -0.042248 0.368570 7 8 9 10 11 12 1 C 0.368556 -0.042254 0.004828 0.000601 0.004830 -0.042248 2 C -0.042251 0.368561 -0.042248 0.004830 0.000601 0.004828 3 C 0.004828 -0.042254 0.368570 -0.042259 0.004829 0.000600 4 C 0.000601 0.004830 -0.042249 0.368557 -0.042254 0.004828 5 C 0.004829 0.000601 0.004829 -0.042251 0.368561 -0.042248 6 C -0.042257 0.004829 0.000600 0.004828 -0.042256 0.368570 7 H 0.634545 -0.006455 -0.000189 0.000015 -0.000189 -0.006452 8 H -0.006455 0.634557 -0.006456 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006456 0.634509 -0.006452 -0.000189 0.000016 10 H 0.000015 -0.000189 -0.006452 0.634546 -0.006454 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006454 0.634559 -0.006457 12 H -0.006452 -0.000189 0.000016 -0.000189 -0.006457 0.634508 Mulliken atomic charges: 1 1 C -0.084376 2 C -0.084439 3 C -0.084443 4 C -0.084373 5 C -0.084439 6 C -0.084443 7 H 0.084419 8 H 0.084405 9 H 0.084432 10 H 0.084419 11 H 0.084405 12 H 0.084432 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000043 2 C -0.000034 3 C -0.000011 4 C 0.000046 5 C -0.000034 6 C -0.000011 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.015332 2 C -0.015200 3 C -0.015217 4 C -0.015334 5 C -0.015201 6 C -0.015215 7 H 0.015247 8 H 0.015238 9 H 0.015264 10 H 0.015248 11 H 0.015238 12 H 0.015264 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000086 2 C 0.000038 3 C 0.000047 4 C -0.000086 5 C 0.000038 6 C 0.000049 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 458.0699 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4718 YY= -31.4736 ZZ= -38.5312 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3537 YY= 2.3519 ZZ= -4.7057 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0024 YYY= -0.0015 ZZZ= 0.0001 XYY= 0.0023 XXY= 0.0015 XXZ= 0.0009 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.6824 YYYY= -270.6700 ZZZZ= -39.8986 XXXY= 0.0022 XXXZ= -0.0006 YYYX= -0.0022 YYYZ= 0.0005 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.2236 XXZZ= -60.4115 YYZZ= -60.4066 XXYZ= -0.0007 YYXZ= 0.0003 ZZXY= 0.0000 N-N= 2.032663172028D+02 E-N=-9.439043670515D+02 KE= 2.299468074871D+02 Exact polarizability: 71.766 0.000 71.762 0.000 0.000 21.423 Approx polarizability: 119.408 -0.001 119.397 0.000 0.000 32.010 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -17.2788 -14.5868 -9.6527 -0.0009 -0.0007 -0.0004 Low frequencies --- 413.7971 414.4697 620.8545 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 A A A Frequencies -- 413.7971 414.4697 620.8540 Red. masses -- 2.9404 2.9434 6.0705 Frc consts -- 0.2966 0.2979 1.3786 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 0.23 -0.26 0.00 2 6 0.00 0.00 0.24 0.00 0.00 0.03 0.16 0.05 0.00 3 6 0.00 0.00 -0.09 0.00 0.00 -0.22 0.22 0.19 0.00 4 6 0.00 0.00 -0.15 0.00 0.00 0.19 -0.23 0.26 0.00 5 6 0.00 0.00 0.24 0.00 0.00 0.03 -0.16 -0.05 0.00 6 6 0.00 0.00 -0.09 0.00 0.00 -0.22 -0.22 -0.19 0.00 7 1 0.00 0.00 -0.32 0.00 0.00 0.42 0.30 -0.17 0.00 8 1 0.00 0.00 0.52 0.00 0.00 0.07 -0.20 0.11 0.00 9 1 0.00 0.00 -0.20 0.00 0.00 -0.48 0.30 -0.05 0.00 10 1 0.00 0.00 -0.32 0.00 0.00 0.42 -0.30 0.17 0.00 11 1 0.00 0.00 0.52 0.00 0.00 0.07 0.20 -0.11 0.00 12 1 0.00 0.00 -0.20 0.00 0.00 -0.48 -0.30 0.05 0.00 4 5 6 A A A Frequencies -- 620.9440 693.3688 718.2383 Red. masses -- 6.0707 1.0848 3.8753 Frc consts -- 1.3791 0.3073 1.1778 IR Inten -- 0.0000 74.2532 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.04 0.00 0.00 0.00 0.03 0.00 0.00 0.21 2 6 0.03 0.35 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 3 6 -0.27 0.03 0.00 0.00 0.00 0.03 0.00 0.00 0.21 4 6 -0.18 -0.04 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 5 6 -0.03 -0.35 0.00 0.00 0.00 0.03 0.00 0.00 0.21 6 6 0.27 -0.03 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 7 1 -0.06 -0.23 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 8 1 0.11 0.34 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 9 1 -0.17 -0.24 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 10 1 0.06 0.23 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 11 1 -0.11 -0.34 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 12 1 0.17 0.24 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 7 8 9 A A A Frequencies -- 864.3426 864.5073 973.7668 Red. masses -- 1.2476 1.2475 1.3597 Frc consts -- 0.5491 0.5493 0.7596 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 -0.05 0.00 0.00 -0.07 0.00 0.00 0.06 2 6 0.00 0.00 -0.09 0.00 0.00 0.01 0.00 0.00 -0.10 3 6 0.00 0.00 -0.04 0.00 0.00 0.08 0.00 0.00 0.04 4 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.06 5 6 0.00 0.00 0.09 0.00 0.00 -0.01 0.00 0.00 -0.10 6 6 0.00 0.00 0.04 0.00 0.00 -0.08 0.00 0.00 0.04 7 1 0.00 0.00 0.32 0.00 0.00 0.47 0.00 0.00 -0.34 8 1 0.00 0.00 0.57 0.00 0.00 -0.04 0.00 0.00 0.56 9 1 0.00 0.00 0.25 0.00 0.00 -0.51 0.00 0.00 -0.22 10 1 0.00 0.00 -0.32 0.00 0.00 -0.47 0.00 0.00 -0.34 11 1 0.00 0.00 -0.57 0.00 0.00 0.04 0.00 0.00 0.56 12 1 0.00 0.00 -0.25 0.00 0.00 0.51 0.00 0.00 -0.22 10 11 12 A A A Frequencies -- 974.1397 1012.6793 1017.9234 Red. masses -- 1.3590 1.2232 6.5554 Frc consts -- 0.7598 0.7391 4.0020 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 -0.08 0.00 0.00 -0.06 0.22 -0.19 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.06 0.05 0.29 0.00 3 6 0.00 0.00 0.10 0.00 0.00 -0.06 -0.27 -0.10 0.00 4 6 0.00 0.00 -0.08 0.00 0.00 0.06 0.22 -0.19 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 -0.06 0.05 0.29 0.00 6 6 0.00 0.00 0.10 0.00 0.00 0.06 -0.27 -0.10 0.00 7 1 0.00 0.00 0.45 0.00 0.00 0.40 0.22 -0.19 0.00 8 1 0.00 0.00 0.07 0.00 0.00 -0.40 0.05 0.28 0.00 9 1 0.00 0.00 -0.52 0.00 0.00 0.40 -0.27 -0.10 0.00 10 1 0.00 0.00 0.45 0.00 0.00 -0.40 0.22 -0.19 0.00 11 1 0.00 0.00 0.07 0.00 0.00 0.40 0.05 0.28 0.00 12 1 0.00 0.00 -0.52 0.00 0.00 -0.40 -0.27 -0.10 0.00 13 14 15 A A A Frequencies -- 1019.9280 1066.1247 1066.4791 Red. masses -- 6.0153 1.6852 1.6855 Frc consts -- 3.6868 1.1285 1.1295 IR Inten -- 0.0000 3.3878 3.3887 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.18 0.00 -0.02 -0.09 0.00 -0.10 0.05 0.00 2 6 0.05 0.27 0.00 -0.05 0.08 0.00 0.07 0.08 0.00 3 6 0.26 0.09 0.00 0.11 0.03 0.00 0.01 -0.08 0.00 4 6 0.21 -0.18 0.00 -0.02 -0.09 0.00 -0.10 0.05 0.00 5 6 -0.05 -0.27 0.00 -0.05 0.08 0.00 0.07 0.08 0.00 6 6 -0.26 -0.09 0.00 0.11 0.03 0.00 0.01 -0.08 0.00 7 1 -0.23 0.20 0.00 -0.29 -0.41 0.00 -0.22 -0.08 0.00 8 1 0.06 0.30 0.00 -0.41 0.15 0.00 0.35 0.04 0.00 9 1 0.28 0.10 0.00 0.14 -0.03 0.00 0.16 -0.51 0.00 10 1 0.23 -0.20 0.00 -0.29 -0.41 0.00 -0.22 -0.08 0.00 11 1 -0.05 -0.30 0.00 -0.41 0.15 0.00 0.35 0.04 0.00 12 1 -0.28 -0.10 0.00 0.14 -0.03 0.00 0.16 -0.51 0.00 16 17 18 A A A Frequencies -- 1179.2886 1202.1376 1202.3607 Red. masses -- 1.0793 1.1338 1.1344 Frc consts -- 0.8844 0.9654 0.9662 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 -0.02 -0.03 0.00 0.03 0.04 0.00 2 6 0.03 -0.01 0.00 0.06 -0.01 0.00 0.01 0.00 0.00 3 6 -0.01 0.03 0.00 -0.01 0.03 0.00 -0.02 0.05 0.00 4 6 -0.02 -0.03 0.00 0.02 0.03 0.00 -0.03 -0.04 0.00 5 6 0.03 -0.01 0.00 -0.06 0.01 0.00 -0.01 0.00 0.00 6 6 -0.01 0.03 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 7 1 -0.26 -0.31 0.00 -0.21 -0.25 0.00 0.31 0.36 0.00 8 1 0.40 -0.07 0.00 0.56 -0.10 0.00 0.04 0.00 0.00 9 1 -0.14 0.38 0.00 -0.08 0.24 0.00 -0.17 0.49 0.00 10 1 -0.26 -0.31 0.00 0.21 0.25 0.00 -0.31 -0.36 0.00 11 1 0.40 -0.07 0.00 -0.56 0.10 0.00 -0.04 0.00 0.00 12 1 -0.14 0.38 0.00 0.08 -0.23 0.00 0.17 -0.49 0.00 19 20 21 A A A Frequencies -- 1355.9619 1380.2686 1524.1003 Red. masses -- 6.7084 1.2476 2.0368 Frc consts -- 7.2672 1.4004 2.7876 IR Inten -- 0.0000 0.0000 6.6362 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.22 0.00 -0.04 -0.05 0.00 0.06 0.13 0.00 2 6 0.29 -0.05 0.00 -0.06 0.01 0.00 0.11 -0.08 0.00 3 6 -0.10 0.28 0.00 -0.02 0.06 0.00 -0.09 -0.01 0.00 4 6 -0.19 -0.22 0.00 0.04 0.05 0.00 0.06 0.13 0.00 5 6 0.29 -0.05 0.00 0.06 -0.01 0.00 0.11 -0.08 0.00 6 6 -0.10 0.28 0.00 0.02 -0.06 0.00 -0.09 -0.01 0.00 7 1 0.19 0.22 0.00 0.26 0.31 0.00 -0.36 -0.35 0.00 8 1 -0.28 0.05 0.00 0.40 -0.07 0.00 -0.43 0.01 0.00 9 1 0.09 -0.27 0.00 0.14 -0.38 0.00 -0.09 -0.10 0.00 10 1 0.18 0.22 0.00 -0.26 -0.31 0.00 -0.36 -0.35 0.00 11 1 -0.28 0.05 0.00 -0.40 0.07 0.00 -0.44 0.01 0.00 12 1 0.09 -0.27 0.00 -0.14 0.38 0.00 -0.09 -0.10 0.00 22 23 24 A A A Frequencies -- 1524.5138 1652.8850 1653.1307 Red. masses -- 2.0363 5.3941 5.4064 Frc consts -- 2.7883 8.6828 8.7050 IR Inten -- 6.6274 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.01 0.00 0.18 0.27 0.00 0.17 -0.03 0.00 2 6 -0.10 -0.06 0.00 -0.11 -0.13 0.00 -0.31 0.10 0.00 3 6 -0.04 0.14 0.00 0.02 0.26 0.00 0.18 -0.19 0.00 4 6 0.10 -0.01 0.00 -0.18 -0.27 0.00 -0.17 0.03 0.00 5 6 -0.10 -0.06 0.00 0.11 0.13 0.00 0.31 -0.10 0.00 6 6 -0.04 0.14 0.00 -0.02 -0.26 0.00 -0.18 0.19 0.00 7 1 -0.06 -0.23 0.00 -0.29 -0.28 0.00 0.05 -0.19 0.00 8 1 0.30 -0.15 0.00 0.07 -0.18 0.00 0.40 -0.03 0.00 9 1 0.19 -0.50 0.00 0.21 -0.24 0.00 0.02 0.32 0.00 10 1 -0.06 -0.23 0.00 0.29 0.28 0.00 -0.05 0.19 0.00 11 1 0.30 -0.15 0.00 -0.08 0.18 0.00 -0.40 0.03 0.00 12 1 0.19 -0.50 0.00 -0.21 0.24 0.00 -0.01 -0.31 0.00 25 26 27 A A A Frequencies -- 3175.3330 3184.7437 3185.0386 Red. masses -- 1.0834 1.0876 1.0876 Frc consts -- 6.4360 6.4992 6.5004 IR Inten -- 0.0030 0.0001 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.00 -0.02 0.02 0.00 -0.03 0.03 0.00 2 6 0.01 0.03 0.00 -0.01 -0.05 0.00 0.00 0.00 0.00 3 6 -0.03 -0.01 0.00 0.02 0.01 0.00 -0.04 -0.01 0.00 4 6 0.03 -0.02 0.00 0.02 -0.02 0.00 0.03 -0.03 0.00 5 6 0.01 0.03 0.00 0.01 0.05 0.00 0.00 0.00 0.00 6 6 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.04 0.01 0.00 7 1 -0.31 0.26 0.00 0.19 -0.17 0.00 0.39 -0.33 0.00 8 1 -0.08 -0.41 0.00 0.11 0.57 0.00 0.00 0.04 0.00 9 1 0.38 0.13 0.00 -0.30 -0.11 0.00 0.45 0.16 0.00 10 1 -0.31 0.26 0.00 -0.19 0.17 0.00 -0.39 0.33 0.00 11 1 -0.07 -0.40 0.00 -0.11 -0.57 0.00 -0.01 -0.04 0.00 12 1 0.38 0.14 0.00 0.30 0.11 0.00 -0.45 -0.16 0.00 28 29 30 A A A Frequencies -- 3200.4346 3200.6717 3211.1365 Red. masses -- 1.0953 1.0953 1.0997 Frc consts -- 6.6099 6.6109 6.6811 IR Inten -- 46.6015 46.5711 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.03 -0.03 0.00 0.03 -0.02 0.00 2 6 0.01 0.05 0.00 0.00 0.00 0.00 -0.01 -0.04 0.00 3 6 0.03 0.01 0.00 0.04 0.02 0.00 -0.04 -0.01 0.00 4 6 -0.02 0.01 0.00 0.03 -0.03 0.00 -0.03 0.02 0.00 5 6 0.01 0.05 0.00 0.00 0.00 0.00 0.01 0.04 0.00 6 6 0.03 0.01 0.00 0.04 0.02 0.00 0.04 0.01 0.00 7 1 0.20 -0.17 0.00 -0.39 0.34 0.00 -0.31 0.26 0.00 8 1 -0.10 -0.56 0.00 0.01 0.03 0.00 0.07 0.40 0.00 9 1 -0.30 -0.10 0.00 -0.45 -0.16 0.00 0.39 0.14 0.00 10 1 0.20 -0.17 0.00 -0.39 0.34 0.00 0.31 -0.27 0.00 11 1 -0.10 -0.56 0.00 0.01 0.03 0.00 -0.07 -0.40 0.00 12 1 -0.30 -0.10 0.00 -0.45 -0.16 0.00 -0.38 -0.14 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 -- 317.10963 317.15234 634.26196 X 0.99999 0.00494 0.00000 Y -0.00494 0.99999 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27314 0.27310 0.13656 Rotational constants (GHZ): 5.69122 5.69046 2.84542 Zero-point vibrational energy 264216.6 (Joules/Mol) 63.14929 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 595.36 596.33 893.27 893.40 997.60 (Kelvin) 1033.38 1243.59 1243.83 1401.03 1401.57 1457.02 1464.56 1467.45 1533.91 1534.42 1696.73 1729.61 1729.93 1950.92 1985.90 2192.84 2193.43 2378.13 2378.48 4568.59 4582.13 4582.55 4604.71 4605.05 4620.10 Zero-point correction= 0.100635 (Hartree/Particle) Thermal correction to Energy= 0.105025 Thermal correction to Enthalpy= 0.105970 Thermal correction to Gibbs Free Energy= 0.073172 Sum of electronic and zero-point Energies= -232.157571 Sum of electronic and thermal Energies= -232.153180 Sum of electronic and thermal Enthalpies= -232.152236 Sum of electronic and thermal Free Energies= -232.185033 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 65.904 17.151 69.028 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.979 Rotational 0.889 2.981 25.659 Vibrational 64.127 11.190 4.390 Vibration 1 0.777 1.440 0.913 Vibration 2 0.778 1.439 0.911 Q Log10(Q) Ln(Q) Total Bot 0.220414D-33 -33.656760 -77.497555 Total V=0 0.428482D+13 12.631932 29.086099 Vib (Bot) 0.899562D-46 -46.045969 -106.024761 Vib (Bot) 1 0.426340D+00 -0.370244 -0.852518 Vib (Bot) 2 0.425432D+00 -0.371170 -0.854650 Vib (V=0) 0.174873D+01 0.242724 0.558892 Vib (V=0) 1 0.115709D+01 0.063367 0.145907 Vib (V=0) 2 0.115650D+01 0.063146 0.145398 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.271012D+08 7.432989 17.115090 Rotational 0.904106D+05 4.956219 11.412117 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000165078 -0.000037585 -0.000002635 2 6 -0.000110445 -0.000023424 -0.000013925 3 6 -0.000029241 0.000129615 0.000010769 4 6 -0.000045603 -0.000106118 -0.000000435 5 6 -0.000071747 -0.000010132 -0.000014905 6 6 0.000086391 0.000042066 0.000014661 7 1 -0.000156149 -0.000129253 0.000003583 8 1 0.000040418 -0.000184265 0.000000253 9 1 0.000193474 -0.000073126 0.000002631 10 1 0.000146557 0.000146948 -0.000001238 11 1 -0.000023963 0.000191468 0.000004376 12 1 -0.000194771 0.000053806 -0.000003135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194771 RMS 0.000095494 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 --- 0.01476 0.01481 0.02875 0.03254 0.05065 Eigenvalues --- 0.05068 0.05397 0.06382 0.06388 0.07741 Eigenvalues --- 0.07744 0.10396 0.10398 0.17888 0.19018 Eigenvalues --- 0.19044 0.19061 0.19732 0.28159 0.39423 Eigenvalues --- 0.39436 0.68099 0.68105 0.82056 0.95147 Eigenvalues --- 1.03859 1.11307 1.11377 1.29110 1.29176 Angle between quadratic step and forces= 39.49 degrees. Linear search not attempted -- first point. TrRot= 0.000000 -0.000001 -0.000013 0.000001 0.000001 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.00612 0.00017 0.00000 0.00007 0.00007 -2.00605 Y1 -1.71375 -0.00004 0.00000 -0.00024 -0.00025 -1.71400 Z1 0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00002 X2 0.48136 -0.00011 0.00000 -0.00002 -0.00001 0.48134 Y2 -2.59398 -0.00002 0.00000 -0.00052 -0.00052 -2.59450 Z2 0.00013 -0.00001 0.00000 -0.00014 -0.00015 -0.00003 X3 2.48730 -0.00003 0.00000 0.00019 0.00019 2.48749 Y3 -0.88043 0.00013 0.00000 -0.00001 -0.00001 -0.88044 Z3 -0.00010 0.00001 0.00000 0.00009 0.00008 -0.00003 X4 2.00598 -0.00005 0.00000 0.00008 0.00008 2.00606 Y4 1.71392 -0.00011 0.00000 0.00008 0.00008 1.71400 Z4 0.00002 0.00000 0.00000 -0.00002 -0.00004 -0.00002 X5 -0.48114 -0.00007 0.00000 -0.00020 -0.00020 -0.48134 Y5 2.59401 -0.00001 0.00000 0.00049 0.00049 2.59450 Z5 0.00012 -0.00001 0.00000 -0.00012 -0.00014 -0.00002 X6 -2.48737 0.00009 0.00000 -0.00012 -0.00012 -2.48749 Y6 0.88023 0.00004 0.00000 0.00021 0.00021 0.88043 Z6 -0.00011 0.00001 0.00000 0.00010 0.00009 -0.00002 X7 -3.56632 -0.00016 0.00000 -0.00063 -0.00063 -3.56694 Y7 -3.04714 -0.00013 0.00000 -0.00029 -0.00030 -3.04744 Z7 -0.00012 0.00000 0.00000 0.00011 0.00010 -0.00002 X8 0.85542 0.00004 0.00000 0.00015 0.00016 0.85558 Y8 -4.61199 -0.00018 0.00000 -0.00101 -0.00100 -4.61299 Z8 0.00015 0.00000 0.00000 -0.00016 -0.00017 -0.00003 X9 4.42208 0.00019 0.00000 0.00071 0.00071 4.42279 Y9 -1.56505 -0.00007 0.00000 -0.00026 -0.00025 -1.56530 Z9 -0.00028 0.00000 0.00000 0.00027 0.00025 -0.00003 X10 3.56650 0.00015 0.00000 0.00045 0.00045 3.56694 Y10 3.04691 0.00015 0.00000 0.00053 0.00053 3.04744 Z10 0.00002 0.00000 0.00000 -0.00003 -0.00004 -0.00003 X11 -0.85567 -0.00002 0.00000 0.00010 0.00009 -0.85558 Y11 4.61193 0.00019 0.00000 0.00107 0.00106 4.61299 Z11 0.00003 0.00000 0.00000 -0.00003 -0.00004 -0.00002 X12 -4.42200 -0.00019 0.00000 -0.00078 -0.00079 -4.42279 Y12 1.56533 0.00005 0.00000 -0.00002 -0.00003 1.56530 Z12 -0.00011 0.00000 0.00000 0.00011 0.00010 -0.00001 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.001064 0.001800 YES RMS Displacement 0.000381 0.001200 YES Predicted change in Energy=-5.065853D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-262|Freq|RB3LYP|6-31G(d,p)|C6H6|AJG110|25-Feb-2013|0||# freq b3lyp/6-31g(d,p) geom=connectivity||Benzene_freq_v2||0,1|C,-1.061 595,-0.906879,0.000005|C,0.254724,-1.372673,0.000067|C,1.316222,-0.465 902,-0.000055|C,1.061518,0.906968,0.000008|C,-0.254608,1.372692,0.0000 61|C,-1.316262,0.465796,-0.000056|H,-1.887214,-1.612478,-0.000065|H,0. 452667,-2.44056,0.000077|H,2.340064,-0.828187,-0.000148|H,1.88731,1.61 2355,0.000009|H,-0.4528,2.440527,0.000014|H,-2.340022,0.828335,-0.0000 59||Version=EM64W-G09RevC.01|State=1-A|HF=-232.2582055|RMSD=3.841e-009 |RMSF=9.549e-005|ZeroPoint=0.1006348|Thermal=0.1050254|Dipole=0.000004 2,0.0000012,-0.0000415|DipoleDeriv=0.0467254,0.0977129,0.0000186,0.097 7002,0.0159207,0.0000063,0.0000513,0.0000198,-0.1086435,-0.0607326,-0. 0354905,0.0000016,-0.0355439,0.1237912,-0.0000255,-0.0000096,0.0000161 ,-0.1086584,0.1082884,-0.0622253,-0.0000411,-0.0621366,-0.0453232,0.00 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IT SEEKS REGIONS HITHERTO UNEXPLORED. -- ABRAHAM LINCOLN Job cpu time: 0 days 0 hours 3 minutes 44.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 25 14:41:57 2013.