Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4776. 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 29-Nov-2013 ****************************************** %chk=H:\Comp lab - physical\Part 1\SB_ANTIPP1_FREQ.chk Default route: MaxDisk=10GB --------------------------------------- # freq b3lyp/6-31g(d) 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=1,11=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; ------------------------------------------------ Antiperiplanar conformer 1 frequency calculation ------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.42272 0.64821 -0.29552 C 0.42272 -0.64821 -0.29552 H -1.06846 0.66177 0.59107 H -1.09028 0.62873 -1.17086 H 1.09028 -0.62873 -1.17086 H 1.06846 -0.66177 0.59107 C -0.42272 -1.89155 -0.33732 C -0.44004 -2.84205 0.59777 H -1.07419 -1.99289 -1.20781 H -1.0788 -3.71741 0.51444 H 0.18958 -2.78254 1.4836 C 0.42272 1.89155 -0.33732 C 0.44004 2.84205 0.59777 H 1.07419 1.99289 -1.20781 H 1.0788 3.71741 0.51444 H -0.18958 2.78254 1.4836 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 -0.422721 0.648213 -0.295522 2 6 0 0.422721 -0.648213 -0.295522 3 1 0 -1.068461 0.661765 0.591067 4 1 0 -1.090276 0.628725 -1.170864 5 1 0 1.090276 -0.628725 -1.170864 6 1 0 1.068461 -0.661765 0.591067 7 6 0 -0.422721 -1.891547 -0.337320 8 6 0 -0.440035 -2.842052 0.597771 9 1 0 -1.074194 -1.992889 -1.207805 10 1 0 -1.078796 -3.717407 0.514435 11 1 0 0.189584 -2.782539 1.483595 12 6 0 0.422721 1.891547 -0.337320 13 6 0 0.440035 2.842052 0.597771 14 1 0 1.074194 1.992889 -1.207805 15 1 0 1.078796 3.717407 0.514435 16 1 0 -0.189584 2.782539 1.483595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547738 0.000000 3 H 1.096906 2.173869 0.000000 4 H 1.101015 2.164706 1.762376 0.000000 5 H 2.164706 1.101015 3.070816 2.517139 0.000000 6 H 2.173869 1.096906 2.513596 3.070816 1.762376 7 C 2.540104 1.504127 2.792541 2.737188 2.139784 8 C 3.602808 2.520962 3.559733 3.949326 3.220052 9 H 2.869163 2.209337 3.206737 2.621924 2.558757 10 H 4.488330 3.511486 4.379855 4.661462 4.133408 11 H 3.912829 2.788361 3.773925 4.507873 3.535013 12 C 1.504127 2.540104 2.144269 2.139784 2.737188 13 C 2.520962 3.602808 2.651275 3.220052 3.949326 14 H 2.209337 2.869163 3.098193 2.558757 2.621924 15 H 3.511486 4.488330 3.735443 4.133408 4.661462 16 H 2.788361 3.912829 2.463070 3.535013 4.507873 6 7 8 9 10 6 H 0.000000 7 C 2.144269 0.000000 8 C 2.651275 1.333475 0.000000 9 H 3.098193 1.091985 2.093643 0.000000 10 H 3.735443 2.118888 1.086833 2.437231 0.000000 11 H 2.463070 2.117667 1.088414 3.076413 1.849875 12 C 2.792541 3.876412 4.901602 4.252922 5.868595 13 C 3.559733 4.901602 5.751831 5.378629 6.733520 14 H 3.206737 4.252922 5.378629 4.527913 6.341053 15 H 4.379855 5.868595 6.733520 6.341053 7.741554 16 H 3.773925 5.021669 5.699424 5.552556 6.631687 11 12 13 14 15 11 H 0.000000 12 C 5.021669 0.000000 13 C 5.699424 1.333475 0.000000 14 H 5.552556 1.091985 2.093643 0.000000 15 H 6.631687 2.118888 1.086833 2.437231 0.000000 16 H 5.577980 2.117667 1.088414 3.076413 1.849875 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.422721 0.648213 -0.295522 2 6 0 0.422721 -0.648213 -0.295522 3 1 0 -1.068461 0.661765 0.591067 4 1 0 -1.090276 0.628725 -1.170864 5 1 0 1.090276 -0.628725 -1.170864 6 1 0 1.068461 -0.661765 0.591067 7 6 0 -0.422721 -1.891547 -0.337320 8 6 0 -0.440035 -2.842052 0.597771 9 1 0 -1.074194 -1.992889 -1.207805 10 1 0 -1.078796 -3.717407 0.514435 11 1 0 0.189584 -2.782539 1.483595 12 6 0 0.422721 1.891547 -0.337320 13 6 0 0.440035 2.842052 0.597771 14 1 0 1.074194 1.992889 -1.207805 15 1 0 1.078796 3.717407 0.514435 16 1 0 -0.189584 2.782539 1.483595 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8035425 1.3822500 1.3451457 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.6574336344 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-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 (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.611800367 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=27978262. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 6.18D+01 5.07D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 1.03D+01 1.06D+00. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 2.83D-01 8.95D-02. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 1.79D-03 7.03D-03. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 6.57D-06 3.72D-04. 20 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 9.87D-09 9.88D-06. 5 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 1.21D-11 4.51D-07. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.21D-14 1.97D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 163 with 27 vectors. Isotropic polarizability for W= 0.000000 63.12 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) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18741 -10.18724 -10.18690 -10.18688 -10.17588 Alpha occ. eigenvalues -- -10.17588 -0.80861 -0.76778 -0.70919 -0.63014 Alpha occ. eigenvalues -- -0.55410 -0.54936 -0.47638 -0.45425 -0.42852 Alpha occ. eigenvalues -- -0.42754 -0.38947 -0.36530 -0.35971 -0.33983 Alpha occ. eigenvalues -- -0.32886 -0.25965 -0.24550 Alpha virt. eigenvalues -- 0.01933 0.02839 0.10689 0.12475 0.12892 Alpha virt. eigenvalues -- 0.12983 0.15196 0.17363 0.18034 0.18179 Alpha virt. eigenvalues -- 0.19960 0.20476 0.24530 0.29823 0.30926 Alpha virt. eigenvalues -- 0.37478 0.37840 0.50006 0.50152 0.52785 Alpha virt. eigenvalues -- 0.53750 0.54771 0.58103 0.60541 0.61218 Alpha virt. eigenvalues -- 0.65027 0.67131 0.67552 0.68904 0.70419 Alpha virt. eigenvalues -- 0.71492 0.74653 0.82794 0.84892 0.85624 Alpha virt. eigenvalues -- 0.86673 0.88863 0.90234 0.90981 0.93431 Alpha virt. eigenvalues -- 0.94673 0.94798 0.96724 0.98182 1.12229 Alpha virt. eigenvalues -- 1.13536 1.21583 1.23943 1.27473 1.35271 Alpha virt. eigenvalues -- 1.44360 1.48254 1.52645 1.52880 1.62171 Alpha virt. eigenvalues -- 1.68752 1.70496 1.80197 1.85685 1.86617 Alpha virt. eigenvalues -- 1.92442 1.92980 1.98325 1.99649 2.05649 Alpha virt. eigenvalues -- 2.05680 2.14766 2.18880 2.24133 2.25383 Alpha virt. eigenvalues -- 2.34358 2.35157 2.43026 2.45002 2.53009 Alpha virt. eigenvalues -- 2.60305 2.61656 2.74829 2.81636 2.86259 Alpha virt. eigenvalues -- 2.93104 4.10224 4.13136 4.18585 4.32560 Alpha virt. eigenvalues -- 4.39040 4.51439 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.057367 0.350903 0.366380 0.365670 -0.046363 -0.036616 2 C 0.350903 5.057367 -0.036616 -0.046363 0.365670 0.366380 3 H 0.366380 -0.036616 0.587654 -0.035355 0.005781 -0.004919 4 H 0.365670 -0.046363 -0.035355 0.605617 -0.004216 0.005781 5 H -0.046363 0.365670 0.005781 -0.004216 0.605617 -0.035355 6 H -0.036616 0.366380 -0.004919 0.005781 -0.035355 0.587654 7 C -0.040648 0.385979 0.000821 -0.002587 -0.033930 -0.037111 8 C -0.001322 -0.032842 0.001436 0.000133 0.000647 -0.006359 9 H -0.002088 -0.057110 -0.000162 0.004504 -0.001787 0.005275 10 H -0.000103 0.004939 -0.000044 0.000006 -0.000214 0.000060 11 H 0.000173 -0.012194 0.000069 0.000020 0.000166 0.006864 12 C 0.385979 -0.040648 -0.037111 -0.033930 -0.002587 0.000821 13 C -0.032842 -0.001322 -0.006359 0.000647 0.000133 0.001436 14 H -0.057110 -0.002088 0.005275 -0.001787 0.004504 -0.000162 15 H 0.004939 -0.000103 0.000060 -0.000214 0.000006 -0.000044 16 H -0.012194 0.000173 0.006864 0.000166 0.000020 0.000069 7 8 9 10 11 12 1 C -0.040648 -0.001322 -0.002088 -0.000103 0.000173 0.385979 2 C 0.385979 -0.032842 -0.057110 0.004939 -0.012194 -0.040648 3 H 0.000821 0.001436 -0.000162 -0.000044 0.000069 -0.037111 4 H -0.002587 0.000133 0.004504 0.000006 0.000020 -0.033930 5 H -0.033930 0.000647 -0.001787 -0.000214 0.000166 -0.002587 6 H -0.037111 -0.006359 0.005275 0.000060 0.006864 0.000821 7 C 4.772219 0.687049 0.366162 -0.024989 -0.035141 0.004139 8 C 0.687049 5.004146 -0.047008 0.365697 0.368826 -0.000014 9 H 0.366162 -0.047008 0.611335 -0.008271 0.006127 -0.000020 10 H -0.024989 0.365697 -0.008271 0.568604 -0.043702 0.000002 11 H -0.035141 0.368826 0.006127 -0.043702 0.573558 -0.000008 12 C 0.004139 -0.000014 -0.000020 0.000002 -0.000008 4.772219 13 C -0.000014 0.000002 -0.000001 0.000000 -0.000001 0.687049 14 H -0.000020 -0.000001 0.000004 0.000000 0.000000 0.366162 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024989 16 H -0.000008 -0.000001 0.000000 0.000000 0.000000 -0.035141 13 14 15 16 1 C -0.032842 -0.057110 0.004939 -0.012194 2 C -0.001322 -0.002088 -0.000103 0.000173 3 H -0.006359 0.005275 0.000060 0.006864 4 H 0.000647 -0.001787 -0.000214 0.000166 5 H 0.000133 0.004504 0.000006 0.000020 6 H 0.001436 -0.000162 -0.000044 0.000069 7 C -0.000014 -0.000020 0.000002 -0.000008 8 C 0.000002 -0.000001 0.000000 -0.000001 9 H -0.000001 0.000004 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H -0.000001 0.000000 0.000000 0.000000 12 C 0.687049 0.366162 -0.024989 -0.035141 13 C 5.004146 -0.047008 0.365697 0.368826 14 H -0.047008 0.611335 -0.008271 0.006127 15 H 0.365697 -0.008271 0.568604 -0.043702 16 H 0.368826 0.006127 -0.043702 0.573558 Mulliken charges: 1 1 C -0.302124 2 C -0.302124 3 H 0.146225 4 H 0.141909 5 H 0.141909 6 H 0.146225 7 C -0.041922 8 C -0.340388 9 H 0.123040 10 H 0.138016 11 H 0.135244 12 C -0.041922 13 C -0.340388 14 H 0.123040 15 H 0.138016 16 H 0.135244 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013989 2 C -0.013989 7 C 0.081118 8 C -0.067128 12 C 0.081118 13 C -0.067128 APT charges: 1 1 C 0.102385 2 C 0.102385 3 H -0.037955 4 H -0.048493 5 H -0.048493 6 H -0.037955 7 C 0.074341 8 C -0.108877 9 H -0.015402 10 H 0.016216 11 H 0.017785 12 C 0.074341 13 C -0.108877 14 H -0.015402 15 H 0.016216 16 H 0.017785 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015936 2 C 0.015936 7 C 0.058939 8 C -0.074875 12 C 0.058939 13 C -0.074875 Electronic spatial extent (au): = 912.2512 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2603 Tot= 0.2603 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7574 YY= -39.0059 ZZ= -36.7821 XY= 1.4497 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5756 YY= -0.8241 ZZ= 1.3997 XY= 1.4497 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.5195 XYY= 0.0000 XXY= 0.0000 XXZ= -1.9966 XZZ= 0.0000 YZZ= 0.0000 YYZ= 5.0003 XYZ= -3.7036 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -119.3515 YYYY= -1005.4601 ZZZZ= -121.0411 XXXY= -74.2418 XXXZ= 0.0000 YYYX= -34.2699 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -185.5178 XXZZ= -38.6238 YYZZ= -186.0274 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -26.8363 N-N= 2.116574336344D+02 E-N=-9.652860158006D+02 KE= 2.322229579280D+02 Symmetry A KE= 1.174776276566D+02 Symmetry B KE= 1.147453302714D+02 Exact polarizability: 45.819 11.563 84.121 0.000 0.000 59.405 Approx polarizability: 63.043 12.214 102.972 0.000 0.000 93.462 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 --- -8.4070 -3.8039 -0.0010 -0.0007 -0.0006 22.1723 Low frequencies --- 74.9754 99.4117 116.3698 Diagonal vibrational polarizability: 2.4461922 2.1813748 1.7204807 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 B Frequencies -- 74.9675 99.4017 116.3050 Red. masses -- 2.9684 1.9533 2.5097 Frc consts -- 0.0098 0.0114 0.0200 IR Inten -- 0.0261 0.0199 0.1388 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.17 -0.05 -0.03 0.08 0.09 -0.07 0.16 2 6 -0.02 -0.01 0.17 0.05 0.03 0.08 0.09 -0.07 -0.16 3 1 0.07 0.08 0.21 0.03 -0.03 0.14 0.28 -0.17 0.29 4 1 -0.05 -0.03 0.22 -0.12 -0.12 0.14 -0.10 0.00 0.30 5 1 0.05 0.03 0.22 0.12 0.12 0.14 -0.10 0.00 -0.30 6 1 -0.07 -0.08 0.21 -0.03 0.03 0.14 0.28 -0.17 -0.29 7 6 -0.03 0.01 0.01 0.13 -0.02 -0.07 0.03 -0.03 -0.08 8 6 0.01 -0.17 -0.17 -0.10 0.04 -0.01 -0.11 0.09 0.04 9 1 -0.06 0.16 0.01 0.37 -0.10 -0.24 0.05 -0.07 -0.09 10 1 0.01 -0.16 -0.32 -0.04 0.02 -0.13 -0.20 0.15 0.13 11 1 0.03 -0.34 -0.18 -0.35 0.12 0.16 -0.14 0.14 0.06 12 6 0.03 -0.01 0.01 -0.13 0.02 -0.07 0.03 -0.03 0.08 13 6 -0.01 0.17 -0.17 0.10 -0.04 -0.01 -0.11 0.09 -0.04 14 1 0.06 -0.16 0.01 -0.37 0.10 -0.24 0.05 -0.07 0.09 15 1 -0.01 0.16 -0.32 0.04 -0.02 -0.13 -0.20 0.15 -0.13 16 1 -0.03 0.34 -0.18 0.35 -0.12 0.16 -0.14 0.14 -0.06 4 5 6 B A A Frequencies -- 218.5502 348.1851 416.3901 Red. masses -- 1.9089 2.6278 2.0359 Frc consts -- 0.0537 0.1877 0.2080 IR Inten -- 0.1904 0.0688 0.0050 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.04 -0.03 -0.08 -0.08 0.05 -0.08 -0.03 -0.08 2 6 0.13 -0.04 0.03 0.08 0.08 0.05 0.08 0.03 -0.08 3 1 0.14 -0.05 -0.02 -0.05 -0.10 0.07 -0.23 -0.17 -0.19 4 1 0.10 -0.13 -0.01 -0.09 -0.17 0.06 0.08 -0.02 -0.20 5 1 0.10 -0.13 0.01 0.09 0.17 0.06 -0.08 0.02 -0.20 6 1 0.14 -0.05 0.02 0.05 0.10 0.07 0.23 0.17 -0.19 7 6 -0.05 0.08 0.09 0.03 0.18 0.00 0.10 0.00 0.10 8 6 -0.06 -0.04 -0.03 0.02 0.14 -0.06 -0.07 -0.09 0.01 9 1 -0.26 0.30 0.21 -0.16 0.39 0.12 0.02 0.08 0.15 10 1 -0.26 0.11 -0.03 -0.16 0.27 0.02 -0.27 0.07 -0.15 11 1 0.12 -0.29 -0.15 0.21 -0.02 -0.18 -0.08 -0.39 0.04 12 6 -0.05 0.08 -0.09 -0.03 -0.18 0.00 -0.10 0.00 0.10 13 6 -0.06 -0.04 0.03 -0.02 -0.14 -0.06 0.07 0.09 0.01 14 1 -0.26 0.30 -0.21 0.16 -0.39 0.12 -0.02 -0.08 0.15 15 1 -0.26 0.11 0.03 0.16 -0.27 0.02 0.27 -0.07 -0.15 16 1 0.12 -0.29 0.15 -0.21 0.02 -0.18 0.08 0.39 0.04 7 8 9 B A B Frequencies -- 437.3840 634.3693 663.5859 Red. masses -- 1.8272 1.5024 1.5036 Frc consts -- 0.2060 0.3562 0.3901 IR Inten -- 1.9724 5.9305 16.1024 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 0.04 -0.03 0.04 0.00 0.05 -0.04 -0.01 2 6 -0.02 0.09 -0.04 0.03 -0.04 0.00 0.05 -0.04 0.01 3 1 0.19 0.19 0.19 0.13 0.06 0.13 0.13 -0.10 0.05 4 1 -0.22 0.07 0.19 -0.20 -0.06 0.13 -0.04 -0.22 0.07 5 1 -0.22 0.07 -0.19 0.20 0.06 0.13 -0.04 -0.22 -0.07 6 1 0.19 0.19 -0.19 -0.13 -0.06 0.13 0.13 -0.10 -0.05 7 6 0.08 0.01 0.10 0.05 -0.11 -0.07 -0.10 0.07 0.05 8 6 -0.05 -0.09 0.01 -0.02 -0.02 0.03 0.02 0.01 -0.02 9 1 0.18 -0.05 0.02 -0.20 0.03 0.09 0.16 -0.06 -0.13 10 1 -0.04 -0.07 -0.28 -0.32 0.17 0.32 0.38 -0.24 -0.20 11 1 -0.24 -0.25 0.15 0.24 -0.11 -0.15 -0.20 0.22 0.12 12 6 0.08 0.01 -0.10 -0.05 0.11 -0.07 -0.10 0.07 -0.05 13 6 -0.05 -0.09 -0.01 0.02 0.02 0.03 0.02 0.01 0.02 14 1 0.18 -0.05 -0.02 0.20 -0.03 0.09 0.16 -0.06 0.13 15 1 -0.04 -0.07 0.28 0.32 -0.17 0.32 0.38 -0.24 0.20 16 1 -0.24 -0.25 -0.15 -0.24 0.11 -0.15 -0.20 0.22 -0.12 10 11 12 A B A Frequencies -- 792.0630 937.3618 938.7175 Red. masses -- 1.2228 2.0651 1.3438 Frc consts -- 0.4520 1.0691 0.6977 IR Inten -- 0.3899 0.7500 16.3284 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.08 0.09 0.13 0.00 0.03 0.01 0.00 2 6 0.00 -0.02 0.08 0.09 0.13 0.00 -0.03 -0.01 0.00 3 1 -0.39 0.19 -0.21 0.12 0.18 0.01 0.03 0.04 0.00 4 1 0.38 -0.16 -0.21 0.09 0.15 0.00 0.03 0.02 0.00 5 1 -0.38 0.16 -0.21 0.09 0.15 0.00 -0.03 -0.02 0.00 6 1 0.39 -0.19 -0.21 0.12 0.18 -0.01 -0.03 -0.04 0.00 7 6 0.01 -0.03 -0.04 -0.07 -0.06 -0.02 -0.01 0.02 0.02 8 6 -0.01 0.00 -0.01 -0.05 -0.11 0.00 0.09 -0.04 -0.05 9 1 0.00 0.07 -0.04 -0.02 0.05 -0.08 0.00 -0.03 0.01 10 1 -0.03 0.01 0.14 0.06 -0.23 0.45 -0.39 0.29 0.17 11 1 0.06 0.10 -0.07 0.04 0.31 -0.08 -0.35 0.16 0.25 12 6 -0.01 0.03 -0.04 -0.07 -0.06 0.02 0.01 -0.02 0.02 13 6 0.01 0.00 -0.01 -0.05 -0.11 0.00 -0.09 0.04 -0.05 14 1 0.00 -0.07 -0.04 -0.02 0.05 0.08 0.00 0.03 0.01 15 1 0.03 -0.01 0.14 0.06 -0.23 -0.45 0.39 -0.29 0.17 16 1 -0.06 -0.10 -0.07 0.04 0.31 0.08 0.35 -0.16 0.25 13 14 15 B A B Frequencies -- 939.5781 955.9141 970.9959 Red. masses -- 1.3570 1.7277 1.4793 Frc consts -- 0.7058 0.9302 0.8217 IR Inten -- 57.5820 0.2987 4.5211 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.13 0.04 0.01 0.05 0.05 0.11 2 6 -0.01 -0.02 0.01 -0.13 -0.04 0.01 0.05 0.05 -0.11 3 1 0.01 -0.01 0.01 0.08 0.23 -0.03 -0.24 -0.16 -0.10 4 1 -0.04 -0.04 0.01 0.15 0.01 -0.01 0.34 0.17 -0.13 5 1 -0.04 -0.04 -0.01 -0.15 -0.01 -0.01 0.34 0.17 0.13 6 1 0.01 -0.01 -0.01 -0.08 -0.23 -0.03 -0.24 -0.16 0.10 7 6 -0.02 0.02 0.02 0.07 0.01 -0.02 -0.06 0.00 0.00 8 6 0.09 -0.05 -0.06 0.03 0.09 0.03 0.03 -0.01 0.03 9 1 0.02 0.01 -0.01 -0.05 -0.15 0.09 -0.15 -0.27 0.10 10 1 -0.37 0.27 0.21 -0.10 0.22 -0.37 0.00 0.02 -0.18 11 1 -0.35 0.22 0.23 0.05 -0.39 0.04 -0.17 -0.16 0.18 12 6 -0.02 0.02 -0.02 -0.07 -0.01 -0.02 -0.06 0.00 0.00 13 6 0.09 -0.05 0.06 -0.03 -0.09 0.03 0.03 -0.01 -0.03 14 1 0.02 0.01 0.01 0.05 0.15 0.09 -0.15 -0.27 -0.10 15 1 -0.37 0.27 -0.21 0.10 -0.22 -0.37 0.00 0.02 0.18 16 1 -0.35 0.22 -0.23 -0.05 0.39 0.04 -0.17 -0.16 -0.18 16 17 18 A A B Frequencies -- 1028.9539 1037.4883 1039.0095 Red. masses -- 2.5497 1.1739 1.1084 Frc consts -- 1.5905 0.7444 0.7050 IR Inten -- 5.6568 3.0325 17.5295 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.22 0.00 0.05 -0.05 0.01 -0.01 -0.01 -0.01 2 6 0.13 -0.22 0.00 -0.05 0.05 0.01 -0.01 -0.01 0.01 3 1 -0.09 0.25 0.03 0.04 -0.15 0.00 0.03 0.00 0.02 4 1 -0.11 0.42 -0.01 0.08 -0.02 -0.02 -0.01 0.03 0.00 5 1 0.11 -0.42 -0.01 -0.08 0.02 -0.02 -0.01 0.03 0.00 6 1 0.09 -0.25 0.03 -0.04 0.15 0.00 0.03 0.00 -0.02 7 6 -0.01 0.05 0.04 -0.03 0.02 0.02 0.05 -0.03 -0.03 8 6 0.02 0.03 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 0.00 9 1 0.32 -0.05 -0.18 0.39 -0.23 -0.26 -0.40 0.30 0.27 10 1 -0.06 0.09 -0.04 -0.18 0.09 0.18 0.17 -0.12 -0.10 11 1 0.11 -0.06 -0.08 0.26 -0.12 -0.19 -0.24 0.18 0.15 12 6 0.01 -0.05 0.04 0.03 -0.02 0.02 0.05 -0.03 0.03 13 6 -0.02 -0.03 -0.02 0.01 0.01 -0.01 -0.01 0.00 0.00 14 1 -0.32 0.05 -0.18 -0.39 0.23 -0.26 -0.40 0.30 -0.27 15 1 0.06 -0.09 -0.04 0.18 -0.09 0.18 0.17 -0.12 0.10 16 1 -0.11 0.06 -0.08 -0.26 0.12 -0.19 -0.24 0.18 -0.15 19 20 21 A B A Frequencies -- 1099.3621 1189.6050 1254.5506 Red. masses -- 1.5429 2.0870 1.4512 Frc consts -- 1.0987 1.7401 1.3457 IR Inten -- 0.0342 1.8103 0.1883 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.03 0.01 -0.05 -0.06 0.13 0.04 0.01 -0.06 2 6 -0.10 -0.03 0.01 -0.05 -0.06 -0.13 -0.04 -0.01 -0.06 3 1 0.08 -0.24 -0.01 -0.34 -0.09 -0.08 0.16 0.50 0.01 4 1 0.11 0.43 -0.01 0.20 0.08 -0.07 -0.07 -0.34 0.03 5 1 -0.11 -0.43 -0.01 0.20 0.08 0.07 0.07 0.34 0.03 6 1 -0.08 0.24 -0.01 -0.34 -0.09 0.08 -0.16 -0.50 0.01 7 6 0.10 0.00 0.02 0.08 0.08 0.09 0.06 0.06 0.06 8 6 -0.03 -0.01 -0.03 -0.05 -0.05 -0.03 -0.04 -0.04 -0.02 9 1 0.04 0.37 0.02 0.19 0.27 -0.02 0.10 0.06 0.03 10 1 0.02 -0.05 0.15 0.09 -0.16 0.21 0.05 -0.12 0.17 11 1 0.05 0.20 -0.10 0.05 0.25 -0.11 0.04 0.13 -0.07 12 6 -0.10 0.00 0.02 0.08 0.08 -0.09 -0.06 -0.06 0.06 13 6 0.03 0.01 -0.03 -0.05 -0.05 0.03 0.04 0.04 -0.02 14 1 -0.04 -0.37 0.02 0.19 0.27 0.02 -0.10 -0.06 0.03 15 1 -0.02 0.05 0.15 0.09 -0.16 -0.21 -0.05 0.12 0.17 16 1 -0.05 -0.20 -0.10 0.05 0.25 0.11 -0.04 -0.13 -0.07 22 23 24 B B A Frequencies -- 1289.4599 1325.5323 1336.0804 Red. masses -- 1.2766 1.1048 1.2389 Frc consts -- 1.2506 1.1437 1.3030 IR Inten -- 6.0506 0.1315 1.2354 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 0.00 0.01 -0.01 0.05 0.01 0.01 -0.02 2 6 0.02 -0.09 0.00 0.01 -0.01 -0.05 -0.01 -0.01 -0.02 3 1 0.00 0.41 -0.02 -0.09 0.53 -0.03 0.04 0.02 0.00 4 1 -0.01 0.51 0.01 0.10 -0.37 -0.01 -0.01 -0.12 0.00 5 1 -0.01 0.51 -0.01 0.10 -0.37 0.01 0.01 0.12 0.00 6 1 0.00 0.41 0.02 -0.09 0.53 0.03 -0.04 -0.02 0.00 7 6 -0.05 -0.01 0.00 0.00 -0.02 0.01 -0.04 0.00 -0.04 8 6 0.02 0.01 0.02 0.00 0.02 -0.03 0.04 -0.02 0.07 9 1 0.07 0.16 -0.11 -0.08 -0.14 0.08 0.18 0.52 -0.27 10 1 0.02 0.02 -0.10 -0.02 0.04 -0.08 0.02 -0.01 0.02 11 1 -0.03 -0.05 0.06 0.02 0.10 -0.06 -0.06 -0.25 0.16 12 6 -0.05 -0.01 0.00 0.00 -0.02 -0.01 0.04 0.00 -0.04 13 6 0.02 0.01 -0.02 0.00 0.02 0.03 -0.04 0.02 0.07 14 1 0.07 0.16 0.11 -0.08 -0.14 -0.08 -0.18 -0.52 -0.27 15 1 0.02 0.02 0.10 -0.02 0.04 0.08 -0.02 0.01 0.02 16 1 -0.03 -0.05 -0.06 0.02 0.10 0.06 0.06 0.25 0.16 25 26 27 B A A Frequencies -- 1342.5620 1384.2140 1472.1964 Red. masses -- 1.2648 1.4138 1.1843 Frc consts -- 1.3432 1.5961 1.5123 IR Inten -- 0.5376 0.5797 1.6159 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.04 -0.02 -0.13 0.01 0.01 -0.03 -0.01 2 6 -0.01 0.03 -0.04 0.02 0.13 0.01 -0.01 0.03 -0.01 3 1 -0.08 0.03 -0.01 -0.07 0.44 -0.04 -0.12 0.12 -0.10 4 1 0.05 -0.30 0.00 -0.05 0.49 0.01 -0.16 0.01 0.11 5 1 0.05 -0.30 0.00 0.05 -0.49 0.01 0.16 -0.01 0.11 6 1 -0.08 0.03 0.01 0.07 -0.44 -0.04 0.12 -0.12 -0.10 7 6 -0.03 -0.02 -0.05 0.00 0.01 -0.03 -0.02 -0.06 0.04 8 6 0.03 -0.01 0.06 0.00 -0.01 0.01 0.01 -0.01 0.02 9 1 0.14 0.47 -0.24 -0.01 0.00 -0.02 0.08 0.16 -0.06 10 1 0.00 0.00 0.03 0.02 -0.04 0.12 -0.16 0.17 -0.41 11 1 -0.06 -0.24 0.15 -0.02 -0.13 0.04 0.16 0.35 -0.12 12 6 -0.03 -0.02 0.05 0.00 -0.01 -0.03 0.02 0.06 0.04 13 6 0.03 -0.01 -0.06 0.00 0.01 0.01 -0.01 0.01 0.02 14 1 0.14 0.47 0.24 0.01 0.00 -0.02 -0.08 -0.16 -0.06 15 1 0.00 0.00 -0.03 -0.02 0.04 0.12 0.16 -0.17 -0.41 16 1 -0.06 -0.24 -0.15 0.02 0.13 0.04 -0.16 -0.35 -0.12 28 29 30 B A B Frequencies -- 1474.7789 1508.6234 1523.5570 Red. masses -- 1.1787 1.1092 1.1071 Frc consts -- 1.5105 1.4874 1.5141 IR Inten -- 0.1589 2.0621 4.8637 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.01 -0.06 -0.02 0.00 -0.06 -0.01 0.00 2 6 -0.01 0.03 -0.01 0.06 0.02 0.00 -0.06 -0.01 0.00 3 1 0.07 -0.12 0.06 0.38 0.08 0.30 0.38 0.05 0.31 4 1 0.09 0.02 -0.07 0.36 0.03 -0.30 0.37 0.00 -0.31 5 1 0.09 0.02 0.07 -0.36 -0.03 -0.30 0.37 0.00 0.31 6 1 0.07 -0.12 -0.06 -0.38 -0.08 0.30 0.38 0.05 -0.31 7 6 -0.02 -0.07 0.04 0.00 -0.02 0.01 0.00 0.01 0.00 8 6 0.01 -0.01 0.03 0.00 -0.01 0.01 0.00 0.01 -0.01 9 1 0.08 0.17 -0.06 0.00 0.05 -0.01 0.01 -0.02 0.00 10 1 -0.17 0.17 -0.42 -0.05 0.05 -0.13 0.03 -0.03 0.08 11 1 0.17 0.37 -0.13 0.04 0.11 -0.03 -0.03 -0.08 0.02 12 6 -0.02 -0.07 -0.04 0.00 0.02 0.01 0.00 0.01 0.00 13 6 0.01 -0.01 -0.03 0.00 0.01 0.01 0.00 0.01 0.01 14 1 0.08 0.17 0.06 0.00 -0.05 -0.01 0.01 -0.02 0.00 15 1 -0.17 0.17 0.42 0.05 -0.05 -0.13 0.03 -0.03 -0.08 16 1 0.17 0.37 0.13 -0.04 -0.11 -0.03 -0.03 -0.08 -0.02 31 32 33 A B A Frequencies -- 1731.4138 1734.3504 3014.5574 Red. masses -- 4.4665 4.5307 1.0639 Frc consts -- 7.8889 8.0295 5.6962 IR Inten -- 4.6866 13.5416 12.7591 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.02 -0.01 -0.05 -0.02 -0.04 0.00 -0.02 2 6 0.01 0.03 -0.02 -0.01 -0.05 0.02 0.04 0.00 -0.02 3 1 0.05 0.10 0.02 0.04 0.13 0.02 0.15 0.00 -0.23 4 1 -0.03 -0.09 0.00 -0.03 -0.07 0.00 0.38 0.01 0.52 5 1 0.03 0.09 0.00 -0.03 -0.07 0.00 -0.38 -0.01 0.52 6 1 -0.05 -0.10 0.02 0.04 0.13 -0.02 -0.15 0.00 -0.23 7 6 -0.04 -0.23 0.18 0.04 0.23 -0.18 0.00 0.00 0.00 8 6 0.01 0.19 -0.18 -0.01 -0.19 0.18 0.00 0.00 0.00 9 1 0.17 0.24 0.01 -0.17 -0.24 -0.01 -0.01 0.00 -0.02 10 1 0.20 0.05 0.25 -0.20 -0.05 -0.24 0.00 0.00 0.00 11 1 -0.21 -0.29 -0.03 0.21 0.29 0.03 0.00 0.00 0.01 12 6 0.04 0.23 0.18 0.04 0.23 0.18 0.00 0.00 0.00 13 6 -0.01 -0.19 -0.18 -0.01 -0.19 -0.18 0.00 0.00 0.00 14 1 -0.17 -0.24 0.01 -0.17 -0.24 0.01 0.01 0.00 -0.02 15 1 -0.20 -0.05 0.25 -0.20 -0.05 0.24 0.00 0.00 0.00 16 1 0.21 0.29 -0.03 0.21 0.29 -0.03 0.00 0.00 0.01 34 35 36 B B A Frequencies -- 3016.9998 3071.5285 3087.2992 Red. masses -- 1.0707 1.0901 1.0986 Frc consts -- 5.7420 6.0591 6.1696 IR Inten -- 42.0898 9.8205 26.2634 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.03 -0.03 0.00 0.05 0.02 0.00 -0.06 2 6 0.04 0.00 -0.03 -0.03 0.00 -0.05 -0.02 0.00 -0.06 3 1 -0.08 0.00 0.13 0.40 -0.01 -0.56 -0.38 0.01 0.52 4 1 -0.41 -0.01 -0.55 -0.09 0.00 -0.11 0.16 0.00 0.20 5 1 -0.41 -0.01 0.55 -0.09 0.00 0.11 -0.16 0.00 0.20 6 1 -0.08 0.00 -0.13 0.40 -0.01 0.56 0.38 -0.01 0.52 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.05 -0.01 -0.06 -0.07 -0.01 -0.10 10 1 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.00 11 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.05 -0.01 0.06 0.07 0.01 -0.10 15 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 16 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 37 38 39 B A B Frequencies -- 3134.8320 3135.3019 3155.8389 Red. masses -- 1.0838 1.0841 1.0656 Frc consts -- 6.2751 6.2788 6.2528 IR Inten -- 17.1322 43.9990 10.2826 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 3 1 0.04 0.00 -0.06 -0.06 0.00 0.08 0.00 0.00 0.00 4 1 -0.01 0.00 -0.01 0.04 0.00 0.05 -0.01 0.00 -0.01 5 1 -0.01 0.00 0.01 -0.04 0.00 0.05 -0.01 0.00 0.01 6 1 0.04 0.00 0.06 0.06 0.00 0.08 0.00 0.00 0.00 7 6 -0.03 0.00 -0.05 -0.03 0.00 -0.05 -0.01 0.00 -0.01 8 6 0.00 0.01 0.00 0.00 0.01 0.00 0.01 -0.03 0.04 9 1 0.40 0.06 0.54 0.40 0.06 0.53 0.09 0.01 0.12 10 1 -0.09 -0.13 -0.01 -0.10 -0.13 -0.02 0.25 0.33 0.04 11 1 0.05 0.01 0.07 0.05 0.01 0.07 -0.32 -0.04 -0.45 12 6 -0.03 0.00 0.05 0.03 0.00 -0.05 -0.01 0.00 0.01 13 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 -0.03 -0.04 14 1 0.40 0.06 -0.54 -0.40 -0.06 0.53 0.09 0.01 -0.12 15 1 -0.09 -0.13 0.01 0.10 0.13 -0.02 0.25 0.33 -0.04 16 1 0.05 0.01 -0.07 -0.05 -0.01 0.07 -0.32 -0.04 0.45 40 41 42 A B A Frequencies -- 3156.1140 3234.3361 3234.4466 Red. masses -- 1.0659 1.1157 1.1157 Frc consts -- 6.2554 6.8764 6.8767 IR Inten -- 3.2581 34.6873 10.2700 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 4 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 7 6 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 8 6 -0.01 0.03 -0.04 -0.05 -0.04 -0.03 -0.05 -0.04 -0.03 9 1 -0.09 -0.01 -0.13 0.04 0.01 0.06 0.04 0.01 0.06 10 1 -0.25 -0.33 -0.04 0.32 0.45 0.04 0.32 0.45 0.04 11 1 0.32 0.04 0.45 0.25 0.02 0.35 0.25 0.02 0.35 12 6 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 13 6 0.01 -0.03 -0.04 -0.05 -0.04 0.03 0.05 0.04 -0.03 14 1 0.09 0.01 -0.13 0.04 0.01 -0.06 -0.04 -0.01 0.06 15 1 0.25 0.33 -0.04 0.32 0.45 -0.04 -0.32 -0.45 0.04 16 1 -0.32 -0.04 0.45 0.25 0.02 -0.35 -0.25 -0.02 0.35 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 140.956401305.654651341.66966 X 0.15398 0.00000 0.98807 Y 0.98807 0.00000 -0.15398 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.61447 0.06634 0.06456 Rotational constants (GHZ): 12.80354 1.38225 1.34515 Zero-point vibrational energy 374172.5 (Joules/Mol) 89.42938 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 107.86 143.02 167.34 314.44 500.96 (Kelvin) 599.09 629.30 912.71 954.75 1139.60 1348.65 1350.60 1351.84 1375.35 1397.04 1480.43 1492.71 1494.90 1581.73 1711.57 1805.02 1855.24 1907.14 1922.32 1931.64 1991.57 2118.16 2121.88 2170.57 2192.06 2491.12 2495.34 4337.27 4340.78 4419.24 4441.93 4510.32 4510.99 4540.54 4540.94 4653.48 4653.64 Zero-point correction= 0.142515 (Hartree/Particle) Thermal correction to Energy= 0.149835 Thermal correction to Enthalpy= 0.150780 Thermal correction to Gibbs Free Energy= 0.111638 Sum of electronic and zero-point Energies= -234.469286 Sum of electronic and thermal Energies= -234.461965 Sum of electronic and thermal Enthalpies= -234.461021 Sum of electronic and thermal Free Energies= -234.500162 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.023 25.457 82.380 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.626 Vibrational 92.246 19.495 17.624 Vibration 1 0.599 1.966 4.018 Vibration 2 0.604 1.950 3.466 Vibration 3 0.608 1.936 3.161 Vibration 4 0.646 1.813 1.971 Vibration 5 0.726 1.579 1.174 Vibration 6 0.780 1.435 0.904 Vibration 7 0.798 1.389 0.835 Q Log10(Q) Ln(Q) Total Bot 0.446808D-51 -51.349879 -118.237465 Total V=0 0.159306D+15 14.202233 32.701851 Vib (Bot) 0.171881D-63 -63.764772 -146.823813 Vib (Bot) 1 0.274918D+01 0.439203 1.011302 Vib (Bot) 2 0.206487D+01 0.314892 0.725067 Vib (Bot) 3 0.175856D+01 0.245158 0.564498 Vib (Bot) 4 0.905621D+00 -0.043054 -0.099135 Vib (Bot) 5 0.530512D+00 -0.275304 -0.633912 Vib (Bot) 6 0.422855D+00 -0.373809 -0.860726 Vib (Bot) 7 0.396061D+00 -0.402238 -0.926188 Vib (V=0) 0.612830D+02 1.787340 4.115503 Vib (V=0) 1 0.329428D+01 0.517760 1.192187 Vib (V=0) 2 0.262454D+01 0.419054 0.964907 Vib (V=0) 3 0.232826D+01 0.367032 0.845123 Vib (V=0) 4 0.153448D+01 0.185961 0.428192 Vib (V=0) 5 0.122900D+01 0.089552 0.206202 Vib (V=0) 6 0.115483D+01 0.062519 0.143956 Vib (V=0) 7 0.113786D+01 0.056088 0.129148 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.889397D+05 4.949096 11.395714 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027008 -0.000005519 -0.000006540 2 6 0.000027008 0.000005519 -0.000006540 3 1 0.000005498 -0.000001723 0.000000366 4 1 0.000001306 -0.000005207 -0.000000057 5 1 -0.000001306 0.000005207 -0.000000057 6 1 -0.000005498 0.000001723 0.000000366 7 6 -0.000015997 -0.000011267 0.000020034 8 6 -0.000010615 0.000011034 -0.000012042 9 1 0.000005765 0.000004057 -0.000008226 10 1 0.000006552 -0.000006333 0.000005239 11 1 0.000007233 -0.000002097 0.000001226 12 6 0.000015997 0.000011267 0.000020034 13 6 0.000010615 -0.000011034 -0.000012042 14 1 -0.000005765 -0.000004057 -0.000008226 15 1 -0.000006552 0.000006333 0.000005239 16 1 -0.000007233 0.000002097 0.000001226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027008 RMS 0.000009820 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 --- 0.00062 0.00073 0.00131 0.00359 0.01163 Eigenvalues --- 0.01315 0.01380 0.02818 0.02874 0.03573 Eigenvalues --- 0.04616 0.04797 0.05884 0.06301 0.06858 Eigenvalues --- 0.07350 0.08279 0.08523 0.09505 0.11005 Eigenvalues --- 0.13488 0.14169 0.14496 0.17284 0.17608 Eigenvalues --- 0.20453 0.21010 0.24231 0.30905 0.43255 Eigenvalues --- 0.51161 0.57615 0.59082 0.69727 0.76035 Eigenvalues --- 0.77702 0.83858 0.85018 0.95346 0.96632 Eigenvalues --- 1.48167 1.48193 Angle between quadratic step and forces= 67.72 degrees. ClnCor: largest displacement from symmetrization is 2.87D-12 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 8. TrRot= 0.000000 0.000000 0.000000 -0.000003 0.000000 -0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.79883 -0.00003 0.00000 -0.00006 -0.00005 -0.79888 Y1 1.22495 -0.00001 0.00000 -0.00003 -0.00003 1.22492 Z1 -0.55846 -0.00001 0.00000 -0.00003 -0.00003 -0.55848 X2 0.79883 0.00003 0.00000 0.00006 0.00005 0.79888 Y2 -1.22495 0.00001 0.00000 0.00003 0.00003 -1.22492 Z2 -0.55846 -0.00001 0.00000 -0.00003 -0.00003 -0.55848 X3 -2.01910 0.00001 0.00000 0.00006 0.00007 -2.01903 Y3 1.25055 0.00000 0.00000 -0.00008 -0.00007 1.25049 Z3 1.11695 0.00000 0.00000 0.00005 0.00005 1.11700 X4 -2.06032 0.00000 0.00000 -0.00007 -0.00006 -2.06038 Y4 1.18812 -0.00001 0.00000 -0.00010 -0.00009 1.18803 Z4 -2.21261 0.00000 0.00000 -0.00001 -0.00001 -2.21262 X5 2.06032 0.00000 0.00000 0.00007 0.00006 2.06038 Y5 -1.18812 0.00001 0.00000 0.00010 0.00009 -1.18803 Z5 -2.21261 0.00000 0.00000 -0.00001 -0.00001 -2.21262 X6 2.01910 -0.00001 0.00000 -0.00006 -0.00007 2.01903 Y6 -1.25055 0.00000 0.00000 0.00008 0.00007 -1.25049 Z6 1.11695 0.00000 0.00000 0.00005 0.00005 1.11700 X7 -0.79883 -0.00002 0.00000 -0.00004 -0.00006 -0.79889 Y7 -3.57451 -0.00001 0.00000 0.00004 0.00005 -3.57446 Z7 -0.63744 0.00002 0.00000 -0.00002 -0.00001 -0.63746 X8 -0.83155 -0.00001 0.00000 -0.00011 -0.00014 -0.83169 Y8 -5.37070 0.00001 0.00000 0.00013 0.00013 -5.37057 Z8 1.12962 -0.00001 0.00000 0.00005 0.00005 1.12967 X9 -2.02993 0.00001 0.00000 0.00022 0.00019 -2.02974 Y9 -3.76601 0.00000 0.00000 0.00005 0.00006 -3.76595 Z9 -2.28242 -0.00001 0.00000 -0.00022 -0.00022 -2.28264 X10 -2.03863 0.00001 0.00000 0.00009 0.00004 -2.03859 Y10 -7.02488 -0.00001 0.00000 -0.00003 -0.00002 -7.02490 Z10 0.97214 0.00001 0.00000 0.00018 0.00018 0.97232 X11 0.35826 0.00001 0.00000 -0.00001 -0.00005 0.35821 Y11 -5.25824 0.00000 0.00000 0.00022 0.00021 -5.25802 Z11 2.80359 0.00000 0.00000 -0.00001 0.00000 2.80358 X12 0.79883 0.00002 0.00000 0.00004 0.00006 0.79889 Y12 3.57451 0.00001 0.00000 -0.00004 -0.00005 3.57446 Z12 -0.63744 0.00002 0.00000 -0.00002 -0.00001 -0.63746 X13 0.83155 0.00001 0.00000 0.00011 0.00014 0.83169 Y13 5.37070 -0.00001 0.00000 -0.00013 -0.00013 5.37057 Z13 1.12962 -0.00001 0.00000 0.00005 0.00005 1.12967 X14 2.02993 -0.00001 0.00000 -0.00022 -0.00019 2.02974 Y14 3.76601 0.00000 0.00000 -0.00005 -0.00006 3.76595 Z14 -2.28242 -0.00001 0.00000 -0.00022 -0.00022 -2.28264 X15 2.03863 -0.00001 0.00000 -0.00009 -0.00004 2.03859 Y15 7.02488 0.00001 0.00000 0.00003 0.00002 7.02490 Z15 0.97214 0.00001 0.00000 0.00018 0.00018 0.97232 X16 -0.35826 -0.00001 0.00000 0.00001 0.00005 -0.35821 Y16 5.25824 0.00000 0.00000 -0.00022 -0.00021 5.25802 Z16 2.80359 0.00000 0.00000 -0.00001 0.00000 2.80358 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000216 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-8.587372D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP82|Freq|RB3LYP|6-31G(d)|C6H10|SB4510|29- Nov-2013|0||# freq b3lyp/6-31g(d) geom=connectivity||Antiperiplanar co nformer 1 frequency calculation||0,1|C,-0.422721,0.648213,-0.295522|C, 0.422721,-0.648213,-0.295522|H,-1.068461,0.661765,0.591067|H,-1.090276 ,0.628725,-1.170864|H,1.090276,-0.628725,-1.170864|H,1.068461,-0.66176 5,0.591067|C,-0.422721,-1.891547,-0.33732|C,-0.440035,-2.842052,0.5977 71|H,-1.074194,-1.992889,-1.207805|H,-1.078796,-3.717407,0.514435|H,0. 189584,-2.782539,1.483595|C,0.422721,1.891547,-0.33732|C,0.440035,2.84 2052,0.597771|H,1.074194,1.992889,-1.207805|H,1.078796,3.717407,0.5144 35|H,-0.189584,2.782539,1.483595||Version=EM64W-G09RevD.01|State=1-A|H F=-234.6118004|RMSD=6.189e-009|RMSF=9.820e-006|ZeroPoint=0.1425148|The rmal=0.1498354|Dipole=0.,0.,-0.1024188|DipoleDeriv=0.1150727,-0.119193 7,0.0951457,-0.0361709,0.0447447,-0.0141313,0.0274447,-0.0484096,0.147 3367,0.1150727,-0.1191937,-0.0951457,-0.0361709,0.0447447,0.0141313,-0 .0274447,0.0484097,0.1473367,-0.0369448,0.0056391,0.0690091,0.0078244, -0.0072769,-0.0125192,0.1081631,-0.0022007,-0.0696433,-0.0482814,-0.03 54385,-0.1054243,-0.0229432,-0.0212662,-0.0419284,-0.1159135,0.004873, -0.0759329,-0.0482814,-0.0354385,0.1054243,-0.0229432,-0.0212662,0.041 9284,0.1159135,-0.0048731,-0.0759329,-0.0369448,0.0056391,-0.0690091,0 .0078244,-0.0072769,0.0125191,-0.1081631,0.0022007,-0.0696433,0.011567 9,0.2957362,0.1025082,0.1238342,0.1309955,-0.1117663,0.1091878,-0.0456 338,0.0804602,-0.105942,0.082329,0.1545035,0.1211903,-0.1734903,-0.011 2613,0.1673208,-0.0127345,-0.0471972,-0.0028146,-0.0692168,-0.1061079, -0.0343043,0.0234934,0.0227108,-0.106427,0.0098844,-0.0668849,0.039185 9,-0.1338436,-0.0357963,-0.1037351,-0.054744,0.0243566,-0.0462464,0.02 77297,0.0642071,0.0281563,-0.0260117,-0.1120031,-0.0556955,0.0575438,- 0.0132737,-0.0933913,0.019647,-0.0323457,0.0115679,0.2957363,-0.102508 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THE TIME WITH WHICH WE HAVE TO DEAL IS OF THE ORDER OF TWO BILLION YEARS...GIVEN SO MUCH TIME, THE "IMPOSSIBLE" BECOMES POSSIBLE, THE POSSIBLE PROBABLE, THE PROBABLE VIRTUALLY CERTAIN. ONE HAS ONLY TO WAIT, TIME ITSELF PERFORMS THE MIRACLES. "ORIGIN OF LIFE" LECTURES, GEORGE WALD, 1954 Job cpu time: 0 days 0 hours 2 minutes 12.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 29 13:04:07 2013.