Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6008. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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 14-Nov-2013 ****************************************** %chk=E:\3rdyearlab\sp_benzene_freq.chk Default route: MaxDisk=10GB ------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity int=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 freq ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.38905 0.14204 0. C -0.57147 1.27398 0.00003 C 0.81753 1.13193 -0.00003 C 1.38904 -0.14209 0.00001 C 0.57152 -1.27396 0.00002 C -0.81757 -1.1319 -0.00002 H -2.46978 0.25262 -0.00001 H -1.01619 2.26516 0.00003 H 1.45368 2.01256 -0.00004 H 2.46979 -0.25253 0. H 1.01611 -2.2652 0.00002 H -1.45361 -2.01261 -0.00004 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 -1.389048 0.142035 -0.000003 2 6 0 -0.571468 1.273984 0.000033 3 6 0 0.817526 1.131930 -0.000026 4 6 0 1.389042 -0.142092 0.000006 5 6 0 0.571519 -1.273961 0.000020 6 6 0 -0.817572 -1.131896 -0.000024 7 1 0 -2.469777 0.252616 -0.000008 8 1 0 -1.016186 2.265164 0.000029 9 1 0 1.453678 2.012565 -0.000035 10 1 0 2.469786 -0.252530 -0.000003 11 1 0 1.016110 -2.265198 0.000018 12 1 0 -1.453608 -2.012615 -0.000040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396333 0.000000 3 C 2.418442 1.396239 0.000000 4 C 2.792582 2.418444 1.396339 0.000000 5 C 2.418443 2.792569 2.418436 1.396235 0.000000 6 C 1.396240 2.418435 2.792571 2.418441 1.396337 7 H 1.086372 2.155637 3.402874 3.878953 3.402928 8 H 2.155621 1.086376 2.155625 3.402940 3.878945 9 H 3.402936 2.155625 1.086373 2.155626 3.402860 10 H 3.878954 3.402862 2.155619 1.086372 2.155630 11 H 3.402875 3.878945 3.402927 2.155611 1.086376 12 H 2.155617 3.402926 3.878945 3.402869 2.155632 6 7 8 9 10 6 C 0.000000 7 H 2.155610 0.000000 8 H 3.402861 2.482595 0.000000 9 H 3.878945 4.300107 2.482747 0.000000 10 H 3.402941 4.965325 4.300091 2.482565 0.000000 11 H 2.155635 4.300093 4.965320 4.300084 2.482742 12 H 1.086374 2.482714 4.300085 4.965318 4.300107 11 12 11 H 0.000000 12 H 2.482600 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 1.390999 0.121445 0.000003 2 6 0 0.590275 1.265380 -0.000033 3 6 0 -0.800671 1.143915 0.000026 4 6 0 -1.390994 -0.121503 -0.000006 5 6 0 -0.590326 -1.265356 -0.000020 6 6 0 0.800717 -1.143881 0.000024 7 1 0 2.473248 0.216007 0.000008 8 1 0 1.049625 2.249864 -0.000029 9 1 0 -1.423709 2.033875 0.000035 10 1 0 -2.473255 -0.215921 0.000003 11 1 0 -1.049550 -2.249899 -0.000018 12 1 0 1.423639 -2.033924 0.000040 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6898365 5.6897888 2.8449063 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2453726322 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+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= 5.19D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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. Keep R1 ints in memory in canonical form, NReq=27367172. 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) = -232.258204331 A.U. after 10 cycles NFock= 10 Conv=0.45D-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 0.10769429D+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 canonical form, NReq=27305461. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 8.69D+01 5.03D+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 1.03D+00. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 1.02D-01 9.99D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 1.15D-04 2.38D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 5.52D-08 5.43D-05. 24 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 2.08D-11 9.16D-07. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 7.10D-15 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 207 with 39 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 (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 -- -10.18799 -10.18773 -10.18773 -10.18718 -10.18718 Alpha occ. eigenvalues -- -10.18691 -0.84674 -0.74001 -0.74001 -0.59736 Alpha occ. eigenvalues -- -0.59736 -0.51787 -0.45815 -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 -- 0.30067 0.31816 0.31817 0.46727 0.52700 Alpha virt. eigenvalues -- 0.54820 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 0.81971 0.81971 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 -- 1.12956 1.20168 1.26173 1.30042 1.40667 Alpha virt. eigenvalues -- 1.40667 1.42835 1.42836 1.43145 1.43145 Alpha virt. eigenvalues -- 1.74988 1.75780 1.81458 1.88187 1.92333 Alpha virt. eigenvalues -- 1.92333 1.96904 1.96905 1.97799 1.97799 Alpha virt. eigenvalues -- 2.02383 2.07406 2.07407 2.29640 2.29641 Alpha virt. eigenvalues -- 2.35630 2.35631 2.36672 2.41072 2.41469 Alpha virt. eigenvalues -- 2.41470 2.44334 2.44334 2.49442 2.49443 Alpha virt. eigenvalues -- 2.52553 2.59355 2.59999 2.59999 2.65770 Alpha virt. eigenvalues -- 2.77146 2.81106 2.81107 3.04874 3.04874 Alpha virt. eigenvalues -- 3.19229 3.23456 3.24745 3.24746 3.39407 Alpha virt. eigenvalues -- 3.50852 3.50853 3.95216 4.13039 4.16188 Alpha virt. eigenvalues -- 4.16188 4.43897 4.43897 4.83058 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803275 0.549449 -0.035815 -0.040494 -0.035815 0.549527 2 C 0.549449 4.803276 0.549528 -0.035815 -0.040495 -0.035815 3 C -0.035815 0.549528 4.803284 0.549447 -0.035815 -0.040495 4 C -0.040494 -0.035815 0.549447 4.803276 0.549528 -0.035815 5 C -0.035815 -0.040495 -0.035815 0.549528 4.803275 0.549448 6 C 0.549527 -0.035815 -0.040495 -0.035815 0.549448 4.803283 7 H 0.368523 -0.042224 0.004823 0.000599 0.004823 -0.042224 8 H -0.042225 0.368522 -0.042224 0.004823 0.000600 0.004824 9 H 0.004823 -0.042223 0.368523 -0.042224 0.004824 0.000600 10 H 0.000599 0.004824 -0.042225 0.368523 -0.042223 0.004823 11 H 0.004823 0.000600 0.004823 -0.042224 0.368523 -0.042224 12 H -0.042223 0.004823 0.000600 0.004823 -0.042224 0.368523 7 8 9 10 11 12 1 C 0.368523 -0.042225 0.004823 0.000599 0.004823 -0.042223 2 C -0.042224 0.368522 -0.042223 0.004824 0.000600 0.004823 3 C 0.004823 -0.042224 0.368523 -0.042225 0.004823 0.000600 4 C 0.000599 0.004823 -0.042224 0.368523 -0.042224 0.004823 5 C 0.004823 0.000600 0.004824 -0.042223 0.368523 -0.042224 6 C -0.042224 0.004824 0.000600 0.004823 -0.042224 0.368523 7 H 0.634483 -0.006447 -0.000189 0.000015 -0.000189 -0.006447 8 H -0.006447 0.634486 -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 0.634485 -0.006447 12 H -0.006447 -0.000189 0.000015 -0.000189 -0.006447 0.634483 Mulliken charges: 1 1 C -0.084449 2 C -0.084449 3 C -0.084456 4 C -0.084450 5 C -0.084449 6 C -0.084456 7 H 0.084452 8 H 0.084451 9 H 0.084451 10 H 0.084452 11 H 0.084451 12 H 0.084451 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000003 2 C 0.000001 3 C -0.000004 4 C 0.000003 5 C 0.000002 6 C -0.000004 APT charges: 1 1 C -0.015225 2 C -0.015196 3 C -0.015223 4 C -0.015225 5 C -0.015197 6 C -0.015223 7 H 0.015218 8 H 0.015210 9 H 0.015216 10 H 0.015218 11 H 0.015211 12 H 0.015216 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000007 2 C 0.000014 3 C -0.000007 4 C -0.000007 5 C 0.000014 6 C -0.000007 Electronic spatial extent (au): = 458.1519 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= -31.4731 YY= -31.4733 ZZ= -38.5345 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3539 YY= 2.3536 ZZ= -4.7075 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0004 YYY= -0.0014 ZZZ= 0.0000 XYY= 0.0004 XXY= 0.0015 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0001 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.7316 YYYY= -270.7314 ZZZZ= -39.9037 XXXY= -0.0005 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0002 ZZZX= -0.0001 ZZZY= 0.0003 XXYY= -90.2438 XXZZ= -60.4264 YYZZ= -60.4261 XXYZ= 0.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.032453726322D+02 E-N=-9.438590966645D+02 KE= 2.299426921452D+02 Exact polarizability: 71.790 0.000 71.790 0.000 0.000 21.425 Approx polarizability: 119.447 0.000 119.447 0.000 0.000 32.013 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 --- -5.4822 -2.4429 -0.0006 0.0008 0.0009 5.2613 Low frequencies --- 414.4720 414.5447 621.1074 Diagonal vibrational polarizability: 0.2795491 0.2796005 4.1380137 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 -- 414.4720 414.5447 621.1074 Red. masses -- 2.9449 2.9449 6.0751 Frc consts -- 0.2981 0.2982 1.3808 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 0.24 0.01 0.16 0.00 2 6 0.00 0.00 0.21 0.00 0.00 -0.12 0.20 0.24 0.00 3 6 0.00 0.00 -0.21 0.00 0.00 -0.12 0.24 -0.23 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.24 -0.01 -0.16 0.00 5 6 0.00 0.00 0.21 0.00 0.00 -0.12 -0.20 -0.24 0.00 6 6 0.00 0.00 -0.21 0.00 0.00 -0.12 -0.24 0.23 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.52 0.04 -0.22 0.00 8 1 0.00 0.00 0.46 0.00 0.00 -0.26 0.01 0.32 0.00 9 1 0.00 0.00 -0.45 0.00 0.00 -0.27 0.10 -0.32 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.52 -0.04 0.22 0.00 11 1 0.00 0.00 0.46 0.00 0.00 -0.26 -0.01 -0.32 0.00 12 1 0.00 0.00 -0.45 0.00 0.00 -0.27 -0.10 0.32 0.00 4 5 6 A A A Frequencies -- 621.1254 694.8025 718.3694 Red. masses -- 6.0749 1.0848 3.8770 Frc consts -- 1.3809 0.3086 1.1788 IR Inten -- 0.0000 74.2304 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.02 0.00 0.00 0.00 0.03 0.00 0.00 0.21 2 6 0.03 -0.24 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 3 6 -0.02 -0.21 0.00 0.00 0.00 0.03 0.00 0.00 0.21 4 6 -0.36 -0.02 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 5 6 -0.03 0.24 0.00 0.00 0.00 0.03 0.00 0.00 0.21 6 6 0.02 0.21 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 7 1 0.36 0.05 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 8 1 -0.25 -0.10 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 9 1 0.26 -0.02 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 10 1 -0.36 -0.05 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 11 1 0.25 0.10 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 12 1 -0.26 0.02 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 7 8 9 A A A Frequencies -- 865.3535 865.3993 974.6275 Red. masses -- 1.2476 1.2476 1.3587 Frc consts -- 0.5504 0.5505 0.7604 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 0.01 0.00 0.00 -0.08 0.00 0.00 0.00 2 6 0.00 0.00 0.08 0.00 0.00 -0.03 0.00 0.00 -0.09 3 6 0.00 0.00 0.07 0.00 0.00 0.05 0.00 0.00 0.09 4 6 0.00 0.00 -0.01 0.00 0.00 0.08 0.00 0.00 0.00 5 6 0.00 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 -0.09 6 6 0.00 0.00 -0.07 0.00 0.00 -0.05 0.00 0.00 0.09 7 1 0.00 0.00 -0.09 0.00 0.00 0.56 0.00 0.00 -0.01 8 1 0.00 0.00 -0.53 0.00 0.00 0.20 0.00 0.00 0.50 9 1 0.00 0.00 -0.44 0.00 0.00 -0.36 0.00 0.00 -0.49 10 1 0.00 0.00 0.09 0.00 0.00 -0.56 0.00 0.00 -0.01 11 1 0.00 0.00 0.53 0.00 0.00 -0.20 0.00 0.00 0.50 12 1 0.00 0.00 0.44 0.00 0.00 0.36 0.00 0.00 -0.49 10 11 12 A A A Frequencies -- 974.6853 1013.2999 1017.8102 Red. masses -- 1.3587 1.2230 6.5562 Frc consts -- 0.7605 0.7399 4.0016 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 0.29 0.03 0.00 2 6 0.00 0.00 0.05 0.00 0.00 0.06 -0.12 -0.26 0.00 3 6 0.00 0.00 0.05 0.00 0.00 -0.06 -0.17 0.24 0.00 4 6 0.00 0.00 -0.10 0.00 0.00 0.06 0.29 0.03 0.00 5 6 0.00 0.00 0.05 0.00 0.00 -0.06 -0.12 -0.26 0.00 6 6 0.00 0.00 0.05 0.00 0.00 0.06 -0.17 0.24 0.00 7 1 0.00 0.00 0.57 0.00 0.00 0.40 0.29 0.02 0.00 8 1 0.00 0.00 -0.28 0.00 0.00 -0.40 -0.12 -0.26 0.00 9 1 0.00 0.00 -0.29 0.00 0.00 0.40 -0.16 0.24 0.00 10 1 0.00 0.00 0.57 0.00 0.00 -0.40 0.29 0.02 0.00 11 1 0.00 0.00 -0.28 0.00 0.00 0.40 -0.12 -0.26 0.00 12 1 0.00 0.00 -0.29 0.00 0.00 -0.40 -0.16 0.24 0.00 13 14 15 A A A Frequencies -- 1019.6661 1066.5651 1066.6080 Red. masses -- 6.0144 1.6868 1.6865 Frc consts -- 3.6843 1.1305 1.1304 IR Inten -- 0.0000 3.3851 3.3861 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.02 0.00 -0.03 -0.08 0.00 0.11 -0.02 0.00 2 6 0.12 0.25 0.00 0.09 0.04 0.00 -0.01 0.10 0.00 3 6 -0.16 0.23 0.00 -0.08 0.09 0.00 -0.06 -0.06 0.00 4 6 -0.27 -0.02 0.00 -0.03 -0.08 0.00 0.11 -0.02 0.00 5 6 -0.12 -0.25 0.00 0.09 0.04 0.00 -0.01 0.10 0.00 6 6 0.16 -0.23 0.00 -0.08 0.09 0.00 -0.06 -0.06 0.00 7 1 0.30 0.03 0.00 0.00 -0.51 0.00 0.13 -0.18 0.00 8 1 0.13 0.27 0.00 0.41 -0.10 0.00 -0.27 0.24 0.00 9 1 -0.17 0.25 0.00 -0.15 0.05 0.00 -0.43 -0.33 0.00 10 1 -0.30 -0.03 0.00 0.00 -0.51 0.00 0.13 -0.18 0.00 11 1 -0.13 -0.27 0.00 0.41 -0.10 0.00 -0.27 0.23 0.00 12 1 0.17 -0.25 0.00 -0.15 0.05 0.00 -0.43 -0.33 0.00 16 17 18 A A A Frequencies -- 1179.7262 1202.5801 1202.5946 Red. masses -- 1.0807 1.1345 1.1345 Frc consts -- 0.8862 0.9666 0.9667 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 0.02 0.00 -0.01 0.06 0.00 2 6 0.03 -0.01 0.00 0.05 -0.03 0.00 0.02 0.00 0.00 3 6 -0.03 -0.02 0.00 -0.03 -0.03 0.00 0.04 0.02 0.00 4 6 0.00 0.03 0.00 0.00 -0.02 0.00 0.01 -0.06 0.00 5 6 0.03 -0.01 0.00 -0.05 0.03 0.00 -0.02 0.00 0.00 6 6 -0.03 -0.02 0.00 0.03 0.03 0.00 -0.04 -0.02 0.00 7 1 -0.04 0.41 0.00 -0.01 0.16 0.00 -0.05 0.55 0.00 8 1 0.37 -0.17 0.00 0.50 -0.24 0.00 0.13 -0.06 0.00 9 1 -0.33 -0.23 0.00 -0.33 -0.23 0.00 0.34 0.23 0.00 10 1 -0.04 0.41 0.00 0.01 -0.16 0.00 0.05 -0.55 0.00 11 1 0.37 -0.17 0.00 -0.50 0.24 0.00 -0.13 0.06 0.00 12 1 -0.33 -0.23 0.00 0.33 0.23 0.00 -0.34 -0.23 0.00 19 20 21 A A A Frequencies -- 1355.8190 1380.7436 1524.5643 Red. masses -- 6.6549 1.2476 2.0344 Frc consts -- 7.2077 1.4014 2.7860 IR Inten -- 0.0000 0.0000 6.6224 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.29 0.00 0.01 -0.06 0.00 -0.02 -0.14 0.00 2 6 0.27 -0.12 0.00 0.05 -0.03 0.00 0.13 0.00 0.00 3 6 -0.24 -0.17 0.00 0.05 0.03 0.00 -0.07 0.06 0.00 4 6 -0.03 0.29 0.00 -0.01 0.06 0.00 -0.02 -0.14 0.00 5 6 0.27 -0.12 0.00 -0.05 0.03 0.00 0.13 0.00 0.00 6 6 -0.24 -0.17 0.00 -0.05 -0.03 0.00 -0.07 0.06 0.00 7 1 0.02 -0.28 0.00 -0.04 0.40 0.00 -0.09 0.50 0.00 8 1 -0.26 0.12 0.00 -0.37 0.17 0.00 -0.35 0.24 0.00 9 1 0.23 0.16 0.00 -0.33 -0.23 0.00 0.00 0.14 0.00 10 1 0.02 -0.28 0.00 0.04 -0.40 0.00 -0.09 0.50 0.00 11 1 -0.26 0.12 0.00 0.37 -0.17 0.00 -0.35 0.24 0.00 12 1 0.23 0.16 0.00 0.33 0.23 0.00 0.00 0.14 0.00 22 23 24 A A A Frequencies -- 1524.5984 1652.8755 1652.8995 Red. masses -- 2.0348 5.3881 5.3884 Frc consts -- 2.7866 8.6730 8.6737 IR Inten -- 6.6215 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.05 0.00 -0.12 0.25 0.00 0.10 0.22 0.00 2 6 0.05 -0.11 0.00 0.26 -0.18 0.00 -0.17 -0.08 0.00 3 6 0.11 0.10 0.00 -0.13 0.09 0.00 0.26 0.21 0.00 4 6 -0.09 0.05 0.00 0.12 -0.25 0.00 -0.10 -0.22 0.00 5 6 0.05 -0.11 0.00 -0.26 0.18 0.00 0.17 0.08 0.00 6 6 0.11 0.10 0.00 0.13 -0.09 0.00 -0.26 -0.21 0.00 7 1 -0.09 -0.20 0.00 -0.08 -0.33 0.00 0.15 -0.25 0.00 8 1 -0.34 0.06 0.00 -0.38 0.11 0.00 0.07 -0.21 0.00 9 1 -0.45 -0.29 0.00 -0.04 0.17 0.00 -0.35 -0.21 0.00 10 1 -0.09 -0.20 0.00 0.08 0.33 0.00 -0.15 0.25 0.00 11 1 -0.34 0.06 0.00 0.38 -0.11 0.00 -0.07 0.21 0.00 12 1 -0.45 -0.29 0.00 0.04 -0.17 0.00 0.35 0.21 0.00 25 26 27 A A A Frequencies -- 3171.3927 3180.9368 3180.9954 Red. masses -- 1.0834 1.0876 1.0876 Frc consts -- 6.4199 6.4837 6.4839 IR Inten -- 0.0001 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 2 6 0.01 0.03 0.00 -0.02 -0.04 0.00 0.01 0.01 0.00 3 6 0.02 -0.03 0.00 -0.02 0.03 0.00 -0.02 0.03 0.00 4 6 -0.03 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 5 6 0.01 0.03 0.00 0.02 0.04 0.00 -0.01 -0.01 0.00 6 6 0.02 -0.03 0.00 0.02 -0.03 0.00 0.02 -0.03 0.00 7 1 0.40 0.04 0.00 -0.17 -0.02 0.00 0.55 0.05 0.00 8 1 -0.17 -0.37 0.00 0.24 0.51 0.00 -0.05 -0.11 0.00 9 1 -0.23 0.33 0.00 0.22 -0.32 0.00 0.24 -0.35 0.00 10 1 0.40 0.04 0.00 0.17 0.02 0.00 -0.55 -0.05 0.00 11 1 -0.17 -0.37 0.00 -0.24 -0.51 0.00 0.05 0.11 0.00 12 1 -0.23 0.33 0.00 -0.22 0.32 0.00 -0.25 0.35 0.00 28 29 30 A A A Frequencies -- 3196.6104 3196.6759 3207.2327 Red. masses -- 1.0953 1.0953 1.0997 Frc consts -- 6.5943 6.5946 6.6650 IR Inten -- 46.6415 46.6282 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.05 0.01 0.00 -0.04 0.00 0.00 2 6 0.02 0.05 0.00 0.00 0.01 0.00 -0.02 -0.03 0.00 3 6 -0.02 0.03 0.00 0.02 -0.03 0.00 0.02 -0.03 0.00 4 6 0.02 0.00 0.00 0.05 0.01 0.00 0.04 0.00 0.00 5 6 0.02 0.05 0.00 0.00 0.01 0.00 0.02 0.03 0.00 6 6 -0.02 0.03 0.00 0.02 -0.03 0.00 -0.02 0.03 0.00 7 1 -0.18 -0.01 0.00 -0.54 -0.05 0.00 0.41 0.04 0.00 8 1 -0.24 -0.51 0.00 -0.05 -0.11 0.00 0.17 0.37 0.00 9 1 0.22 -0.31 0.00 -0.24 0.35 0.00 -0.23 0.33 0.00 10 1 -0.18 -0.01 0.00 -0.54 -0.05 0.00 -0.41 -0.04 0.00 11 1 -0.24 -0.51 0.00 -0.05 -0.11 0.00 -0.17 -0.37 0.00 12 1 0.22 -0.31 0.00 -0.24 0.35 0.00 0.23 -0.33 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 -- 317.18683 317.18949 634.37632 X 0.99688 -0.07898 0.00000 Y 0.07898 0.99688 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27307 0.27307 0.13653 Rotational constants (GHZ): 5.68984 5.68979 2.84491 Zero-point vibrational energy 264127.6 (Joules/Mol) 63.12800 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 596.33 596.44 893.63 893.66 999.66 (Kelvin) 1033.57 1245.05 1245.11 1402.27 1402.35 1457.91 1464.40 1467.07 1534.55 1534.61 1697.36 1730.24 1730.26 1950.72 1986.58 2193.51 2193.55 2378.12 2378.15 4562.92 4576.65 4576.74 4599.20 4599.30 4614.49 Zero-point correction= 0.100601 (Hartree/Particle) Thermal correction to Energy= 0.104989 Thermal correction to Enthalpy= 0.105933 Thermal correction to Gibbs Free Energy= 0.073139 Sum of electronic and zero-point Energies= -232.157603 Sum of electronic and thermal Energies= -232.153215 Sum of electronic and thermal Enthalpies= -232.152271 Sum of electronic and thermal Free Energies= -232.185065 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 65.882 17.140 69.021 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.979 Rotational 0.889 2.981 25.660 Vibrational 64.104 11.178 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 0.228263D-33 -33.641565 -77.462566 Total V=0 0.428083D+13 12.631528 29.085168 Vib (Bot) 0.931342D-46 -46.030891 -105.990043 Vib (Bot) 1 0.425429D+00 -0.371173 -0.854657 Vib (Bot) 2 0.425331D+00 -0.371273 -0.854887 Vib (V=0) 0.174663D+01 0.242202 0.557691 Vib (V=0) 1 0.115650D+01 0.063145 0.145397 Vib (V=0) 2 0.115643D+01 0.063121 0.145342 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.271012D+08 7.432989 17.115090 Rotational 0.904351D+05 4.956337 11.412387 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060296 0.000045369 0.000001713 2 6 -0.000068226 0.000047458 -0.000008263 3 6 0.000074855 0.000028877 0.000007728 4 6 0.000069383 0.000045680 -0.000002356 5 6 -0.000013056 -0.000084059 -0.000004114 6 6 -0.000001940 -0.000083114 0.000003848 7 1 0.000017396 -0.000004968 0.000000145 8 1 0.000013808 -0.000016100 0.000000992 9 1 -0.000016418 -0.000011501 -0.000000426 10 1 -0.000018736 -0.000005593 0.000000319 11 1 -0.000004680 0.000020224 0.000000771 12 1 0.000007909 0.000017728 -0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084059 RMS 0.000034410 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 --- 0.01482 0.01483 0.02887 0.03257 0.05073 Eigenvalues --- 0.05073 0.05403 0.06390 0.06390 0.07755 Eigenvalues --- 0.07755 0.10395 0.10396 0.17866 0.19001 Eigenvalues --- 0.19067 0.19070 0.19744 0.28175 0.39374 Eigenvalues --- 0.39376 0.67980 0.67982 0.82016 0.94974 Eigenvalues --- 1.03678 1.11232 1.11243 1.29052 1.29055 Angle between quadratic step and forces= 48.30 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 -0.000003 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.62492 -0.00006 0.00000 -0.00008 -0.00008 -2.62500 Y1 0.26841 0.00005 0.00000 0.00005 0.00005 0.26846 Z1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 X2 -1.07992 -0.00007 0.00000 -0.00008 -0.00009 -1.08000 Y2 2.40748 0.00005 0.00000 0.00007 0.00007 2.40755 Z2 0.00006 -0.00001 0.00000 -0.00006 -0.00006 0.00000 X3 1.54490 0.00007 0.00000 0.00010 0.00010 1.54500 Y3 2.13904 0.00003 0.00000 0.00006 0.00006 2.13910 Z3 -0.00005 0.00001 0.00000 0.00005 0.00005 0.00000 X4 2.62491 0.00007 0.00000 0.00009 0.00009 2.62500 Y4 -0.26851 0.00005 0.00000 0.00006 0.00006 -0.26846 Z4 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 X5 1.08001 -0.00001 0.00000 -0.00001 -0.00001 1.08000 Y5 -2.40744 -0.00008 0.00000 -0.00011 -0.00011 -2.40755 Z5 0.00004 0.00000 0.00000 -0.00004 -0.00005 -0.00001 X6 -1.54499 0.00000 0.00000 -0.00001 -0.00001 -1.54500 Y6 -2.13897 -0.00008 0.00000 -0.00012 -0.00012 -2.13910 Z6 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 X7 -4.66720 0.00002 0.00000 -0.00004 -0.00004 -4.66724 Y7 0.47738 0.00000 0.00000 -0.00004 -0.00005 0.47733 Z7 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 X8 -1.92031 0.00001 0.00000 0.00007 0.00006 -1.92025 Y8 4.28054 -0.00002 0.00000 0.00007 0.00007 4.28061 Z8 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 X9 2.74705 -0.00002 0.00000 -0.00005 -0.00006 2.74700 Y9 3.80320 -0.00001 0.00000 0.00010 0.00010 3.80330 Z9 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 X10 4.66722 -0.00002 0.00000 0.00002 0.00002 4.66724 Y10 -0.47721 -0.00001 0.00000 -0.00012 -0.00011 -0.47733 Z10 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 X11 1.92017 0.00000 0.00000 0.00008 0.00008 1.92025 Y11 -4.28060 0.00002 0.00000 -0.00001 0.00000 -4.28061 Z11 0.00003 0.00000 0.00000 -0.00004 -0.00005 -0.00001 X12 -2.74692 0.00001 0.00000 -0.00008 -0.00007 -2.74700 Y12 -3.80329 0.00002 0.00000 -0.00001 -0.00001 -3.80330 Z12 -0.00008 0.00000 0.00000 0.00006 0.00006 -0.00001 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000123 0.001800 YES RMS Displacement 0.000064 0.001200 YES Predicted change in Energy=-2.657602D-08 Optimization completed. -- Stationary point found. 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0.00000043,0.00001874,0.00000559,-0.00000032,0.00000468,-0.00002022,-0 .00000077,-0.00000791,-0.00001773,0.00000036|||@ THOSE WHO TRY TO PASS CHEMISTRY OFF AS A NEW SCIENCE SHOW HOW LITTLE KNOWLEDGE THEY HAVE OF THE CHARACTER AND LITERATURE OF THE ANCIENTS. -- NICOLAS LEFEVRE "COURS DE CHYMIE" J.-N.LELOUP, PARIS, 1751 Job cpu time: 0 days 0 hours 3 minutes 7.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 14 15:59:17 2013.