Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6424. 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 07-Nov-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wd812\Desktop\Yr3 PhyMod\The Cope Rearrangement\631GAN TI2Fcq.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; ------------ 631Ganti2Fcq ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.44003 2.84205 0.59778 H 0.18959 2.78253 1.4836 H -1.07879 3.71741 0.51444 C -0.42272 1.89155 -0.33732 H -1.07419 1.9929 -1.20781 C 0.42272 0.64821 -0.29553 H 1.06846 0.66177 0.59106 H 1.09027 0.62873 -1.17087 C -0.42272 -0.64821 -0.29553 H -1.09027 -0.62873 -1.17087 H -1.06846 -0.66177 0.59106 C 0.42272 -1.89155 -0.33732 H 1.07419 -1.9929 -1.20781 C 0.44003 -2.84205 0.59778 H -0.18959 -2.78253 1.4836 H 1.07879 -3.71741 0.51444 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 -0.440032 2.842051 0.597775 2 1 0 0.189587 2.782531 1.483599 3 1 0 -1.078789 3.717409 0.514444 4 6 0 -0.422720 1.891550 -0.337319 5 1 0 -1.074192 1.992895 -1.207806 6 6 0 0.422720 0.648212 -0.295527 7 1 0 1.068463 0.661765 0.591061 8 1 0 1.090273 0.628728 -1.170870 9 6 0 -0.422720 -0.648212 -0.295527 10 1 0 -1.090273 -0.628728 -1.170870 11 1 0 -1.068463 -0.661765 0.591061 12 6 0 0.422720 -1.891550 -0.337319 13 1 0 1.074192 -1.992895 -1.207806 14 6 0 0.440032 -2.842051 0.597775 15 1 0 -0.189587 -2.782531 1.483599 16 1 0 1.078789 -3.717409 0.514444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088415 0.000000 3 H 1.086833 1.849875 0.000000 4 C 1.333474 2.117666 2.118888 0.000000 5 H 2.093645 3.076414 2.437235 1.091986 0.000000 6 C 2.520964 2.788361 3.511489 1.504129 2.209337 7 H 2.651273 2.463066 3.735441 2.144268 3.098193 8 H 3.220052 3.535012 4.133408 2.139784 2.558755 9 C 3.602808 3.912826 4.488332 2.540106 2.869166 10 H 3.949332 4.507875 4.661472 2.737195 2.621932 11 H 3.559733 3.773922 4.379856 2.792542 3.206739 12 C 4.901604 5.021666 5.868599 3.876418 4.252929 13 H 5.378634 5.552556 6.341060 4.252929 4.527922 14 C 5.751828 5.699415 6.733519 4.901604 5.378634 15 H 5.699415 5.577965 6.631679 5.021666 5.552556 16 H 6.733519 6.631679 7.741554 5.868599 6.341060 6 7 8 9 10 6 C 0.000000 7 H 1.096907 0.000000 8 H 1.101014 1.762376 0.000000 9 C 1.547735 2.173869 2.164705 0.000000 10 H 2.164705 3.070817 2.517137 1.101014 0.000000 11 H 2.173869 2.513600 3.070817 1.096907 1.762376 12 C 2.540106 2.792542 2.737195 1.504129 2.139784 13 H 2.869166 3.206739 2.621932 2.209337 2.558755 14 C 3.602808 3.559733 3.949332 2.520964 3.220052 15 H 3.912826 3.773922 4.507875 2.788361 3.535012 16 H 4.488332 4.379856 4.661472 3.511489 4.133408 11 12 13 14 15 11 H 0.000000 12 C 2.144268 0.000000 13 H 3.098193 1.091986 0.000000 14 C 2.651273 1.333474 2.093645 0.000000 15 H 2.463066 2.117666 3.076414 1.088415 0.000000 16 H 3.735441 2.118888 2.437235 1.086833 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 -0.440032 2.842051 0.597775 2 1 0 0.189587 2.782531 1.483599 3 1 0 -1.078789 3.717409 0.514444 4 6 0 -0.422720 1.891550 -0.337319 5 1 0 -1.074192 1.992895 -1.207806 6 6 0 0.422720 0.648212 -0.295527 7 1 0 1.068463 0.661765 0.591061 8 1 0 1.090273 0.628728 -1.170870 9 6 0 -0.422720 -0.648212 -0.295527 10 1 0 -1.090273 -0.628728 -1.170870 11 1 0 -1.068463 -0.661765 0.591061 12 6 0 0.422720 -1.891550 -0.337319 13 1 0 1.074192 -1.992895 -1.207806 14 6 0 0.440032 -2.842051 0.597775 15 1 0 -0.189587 -2.782531 1.483599 16 1 0 1.078789 -3.717409 0.514444 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8034865 1.3822502 1.3451448 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 211.6573842906 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= 1.06D+01 1.07D+00. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 5.17D-01 9.86D-02. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 5.54D-03 1.08D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 2.74D-05 7.09D-04. 21 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 5.32D-08 2.70D-05. 3 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 6.35D-11 9.41D-07. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 8.19D-14 3.55D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 162 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 0.18178 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 -- 0.86674 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 1.52646 1.52880 1.62171 Alpha virt. eigenvalues -- 1.68752 1.70496 1.80197 1.85685 1.86617 Alpha virt. eigenvalues -- 1.92443 1.92980 1.98325 1.99649 2.05649 Alpha virt. eigenvalues -- 2.05680 2.14767 2.18880 2.24133 2.25383 Alpha virt. eigenvalues -- 2.34358 2.35157 2.43026 2.45002 2.53009 Alpha virt. eigenvalues -- 2.60305 2.61657 2.74829 2.81636 2.86259 Alpha virt. eigenvalues -- 2.93104 4.10223 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 5.004145 0.368826 0.365697 0.687049 -0.047008 -0.032842 2 H 0.368826 0.573558 -0.043702 -0.035141 0.006127 -0.012194 3 H 0.365697 -0.043702 0.568604 -0.024989 -0.008271 0.004939 4 C 0.687049 -0.035141 -0.024989 4.772220 0.366161 0.385979 5 H -0.047008 0.006127 -0.008271 0.366161 0.611335 -0.057110 6 C -0.032842 -0.012194 0.004939 0.385979 -0.057110 5.057366 7 H -0.006359 0.006864 0.000060 -0.037111 0.005275 0.366380 8 H 0.000647 0.000166 -0.000214 -0.033930 -0.001787 0.365669 9 C -0.001322 0.000173 -0.000103 -0.040648 -0.002087 0.350903 10 H 0.000133 0.000020 0.000006 -0.002587 0.004504 -0.046363 11 H 0.001436 0.000069 -0.000044 0.000821 -0.000162 -0.036616 12 C -0.000014 -0.000008 0.000002 0.004139 -0.000020 -0.040648 13 H -0.000001 0.000000 0.000000 -0.000020 0.000004 -0.002087 14 C 0.000002 -0.000001 0.000000 -0.000014 -0.000001 -0.001322 15 H -0.000001 0.000000 0.000000 -0.000008 0.000000 0.000173 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 7 8 9 10 11 12 1 C -0.006359 0.000647 -0.001322 0.000133 0.001436 -0.000014 2 H 0.006864 0.000166 0.000173 0.000020 0.000069 -0.000008 3 H 0.000060 -0.000214 -0.000103 0.000006 -0.000044 0.000002 4 C -0.037111 -0.033930 -0.040648 -0.002587 0.000821 0.004139 5 H 0.005275 -0.001787 -0.002087 0.004504 -0.000162 -0.000020 6 C 0.366380 0.365669 0.350903 -0.046363 -0.036616 -0.040648 7 H 0.587655 -0.035355 -0.036616 0.005781 -0.004919 0.000821 8 H -0.035355 0.605617 -0.046363 -0.004216 0.005781 -0.002587 9 C -0.036616 -0.046363 5.057366 0.365669 0.366380 0.385979 10 H 0.005781 -0.004216 0.365669 0.605617 -0.035355 -0.033930 11 H -0.004919 0.005781 0.366380 -0.035355 0.587655 -0.037111 12 C 0.000821 -0.002587 0.385979 -0.033930 -0.037111 4.772220 13 H -0.000162 0.004504 -0.057110 -0.001787 0.005275 0.366161 14 C 0.001436 0.000133 -0.032842 0.000647 -0.006359 0.687049 15 H 0.000069 0.000020 -0.012194 0.000166 0.006864 -0.035141 16 H -0.000044 0.000006 0.004939 -0.000214 0.000060 -0.024989 13 14 15 16 1 C -0.000001 0.000002 -0.000001 0.000000 2 H 0.000000 -0.000001 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000020 -0.000014 -0.000008 0.000002 5 H 0.000004 -0.000001 0.000000 0.000000 6 C -0.002087 -0.001322 0.000173 -0.000103 7 H -0.000162 0.001436 0.000069 -0.000044 8 H 0.004504 0.000133 0.000020 0.000006 9 C -0.057110 -0.032842 -0.012194 0.004939 10 H -0.001787 0.000647 0.000166 -0.000214 11 H 0.005275 -0.006359 0.006864 0.000060 12 C 0.366161 0.687049 -0.035141 -0.024989 13 H 0.611335 -0.047008 0.006127 -0.008271 14 C -0.047008 5.004145 0.368826 0.365697 15 H 0.006127 0.368826 0.573558 -0.043702 16 H -0.008271 0.365697 -0.043702 0.568604 Mulliken charges: 1 1 C -0.340388 2 H 0.135243 3 H 0.138016 4 C -0.041922 5 H 0.123040 6 C -0.302124 7 H 0.146225 8 H 0.141910 9 C -0.302124 10 H 0.141910 11 H 0.146225 12 C -0.041922 13 H 0.123040 14 C -0.340388 15 H 0.135243 16 H 0.138016 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067128 4 C 0.081117 6 C -0.013989 9 C -0.013989 12 C 0.081117 14 C -0.067128 APT charges: 1 1 C -0.108876 2 H 0.017785 3 H 0.016217 4 C 0.074341 5 H -0.015403 6 C 0.102386 7 H -0.037955 8 H -0.048494 9 C 0.102386 10 H -0.048494 11 H -0.037955 12 C 0.074341 13 H -0.015403 14 C -0.108876 15 H 0.017784 16 H 0.016217 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.074875 4 C 0.058939 6 C 0.015937 9 C 0.015937 12 C 0.058939 14 C -0.074875 Electronic spatial extent (au): = 912.2516 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= -119.3511 YYYY= -1005.4594 ZZZZ= -121.0418 XXXY= 74.2415 XXXZ= 0.0000 YYYX= 34.2693 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -185.5179 XXZZ= -38.6238 YYZZ= -186.0275 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 26.8362 N-N= 2.116573842906D+02 E-N=-9.652859134514D+02 KE= 2.322229540301D+02 Symmetry A KE= 1.174776288417D+02 Symmetry B KE= 1.147453251885D+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 --- -8.4040 -3.7766 0.0002 0.0004 0.0010 22.1733 Low frequencies --- 74.9759 99.4143 116.3684 Diagonal vibrational polarizability: 2.4462159 2.1813601 1.7204555 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 -- 74.9680 99.4043 116.3036 Red. masses -- 2.9684 1.9533 2.5096 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 -0.01 -0.17 0.17 0.10 0.04 0.01 0.11 0.09 -0.04 2 1 -0.03 -0.34 0.18 0.35 0.12 -0.16 0.14 0.14 -0.06 3 1 -0.01 -0.16 0.32 0.04 0.02 0.13 0.20 0.15 -0.13 4 6 0.03 0.01 -0.01 -0.13 -0.02 0.07 -0.03 -0.03 0.08 5 1 0.06 0.16 -0.01 -0.37 -0.10 0.24 -0.05 -0.07 0.09 6 6 0.02 -0.01 -0.17 -0.05 0.03 -0.08 -0.09 -0.07 0.16 7 1 0.07 -0.08 -0.21 0.03 0.03 -0.14 -0.28 -0.17 0.29 8 1 -0.05 0.03 -0.22 -0.12 0.12 -0.14 0.10 0.00 0.30 9 6 -0.02 0.01 -0.17 0.05 -0.03 -0.08 -0.09 -0.07 -0.16 10 1 0.05 -0.03 -0.22 0.12 -0.12 -0.14 0.10 0.00 -0.30 11 1 -0.07 0.08 -0.21 -0.03 -0.03 -0.14 -0.28 -0.17 -0.29 12 6 -0.03 -0.01 -0.01 0.13 0.02 0.07 -0.03 -0.03 -0.08 13 1 -0.06 -0.16 -0.01 0.37 0.10 0.24 -0.05 -0.07 -0.09 14 6 0.01 0.17 0.17 -0.10 -0.04 0.01 0.11 0.09 0.04 15 1 0.03 0.34 0.18 -0.35 -0.12 -0.16 0.14 0.14 0.06 16 1 0.01 0.16 0.32 -0.04 -0.02 0.13 0.20 0.15 0.13 4 5 6 B A A Frequencies -- 218.5518 348.1851 416.3904 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 0.06 -0.04 0.03 -0.02 0.14 0.06 -0.07 0.09 0.01 2 1 -0.12 -0.29 0.15 -0.21 -0.02 0.18 -0.08 0.39 0.04 3 1 0.26 0.11 0.03 0.16 0.27 -0.02 -0.27 -0.07 -0.15 4 6 0.05 0.08 -0.09 -0.03 0.18 0.00 0.10 0.00 0.10 5 1 0.26 0.30 -0.21 0.16 0.39 -0.12 0.02 -0.08 0.15 6 6 -0.13 -0.04 -0.03 -0.08 0.08 -0.05 0.08 -0.03 -0.08 7 1 -0.14 -0.05 -0.02 -0.05 0.10 -0.07 0.23 -0.17 -0.19 8 1 -0.10 -0.13 -0.01 -0.09 0.17 -0.06 -0.08 -0.02 -0.20 9 6 -0.13 -0.04 0.03 0.08 -0.08 -0.05 -0.08 0.03 -0.08 10 1 -0.10 -0.13 0.01 0.09 -0.17 -0.06 0.08 0.02 -0.20 11 1 -0.14 -0.05 0.02 0.05 -0.10 -0.07 -0.23 0.17 -0.19 12 6 0.05 0.08 0.09 0.03 -0.18 0.00 -0.10 0.00 0.10 13 1 0.26 0.30 0.21 -0.16 -0.39 -0.12 -0.02 0.08 0.15 14 6 0.06 -0.04 -0.03 0.02 -0.14 0.06 0.07 -0.09 0.01 15 1 -0.12 -0.29 -0.15 0.21 0.02 0.18 0.08 -0.39 0.04 16 1 0.26 0.11 -0.03 -0.16 -0.27 -0.02 0.27 0.07 -0.15 7 8 9 B A B Frequencies -- 437.3838 634.3702 663.5866 Red. masses -- 1.8272 1.5024 1.5036 Frc consts -- 0.2060 0.3562 0.3901 IR Inten -- 1.9723 5.9305 16.1024 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 0.01 -0.02 0.02 0.03 0.02 -0.01 -0.02 2 1 -0.24 0.25 0.15 0.24 0.11 -0.15 -0.20 -0.22 0.12 3 1 -0.04 0.07 -0.28 -0.32 -0.17 0.32 0.38 0.24 -0.20 4 6 0.08 -0.01 0.10 0.05 0.11 -0.07 -0.10 -0.07 0.05 5 1 0.18 0.05 0.02 -0.20 -0.03 0.09 0.16 0.06 -0.13 6 6 -0.02 -0.09 -0.04 0.03 0.04 0.00 0.05 0.04 0.01 7 1 0.19 -0.19 -0.19 -0.13 0.06 0.13 0.13 0.10 -0.05 8 1 -0.22 -0.07 -0.19 0.20 -0.06 0.13 -0.04 0.22 -0.07 9 6 -0.02 -0.09 0.04 -0.03 -0.04 0.00 0.05 0.04 -0.01 10 1 -0.22 -0.07 0.19 -0.20 0.06 0.13 -0.04 0.22 0.07 11 1 0.19 -0.19 0.19 0.13 -0.06 0.13 0.13 0.10 0.05 12 6 0.08 -0.01 -0.10 -0.05 -0.11 -0.07 -0.10 -0.07 -0.05 13 1 0.18 0.05 -0.02 0.20 0.03 0.09 0.16 0.06 0.13 14 6 -0.05 0.09 -0.01 0.02 -0.02 0.03 0.02 -0.01 0.02 15 1 -0.24 0.25 -0.15 -0.24 -0.11 -0.15 -0.20 -0.22 -0.12 16 1 -0.04 0.07 0.28 0.32 0.17 0.32 0.38 0.24 0.20 10 11 12 A B A Frequencies -- 792.0637 937.3592 938.7177 Red. masses -- 1.2228 2.0652 1.3438 Frc consts -- 0.4520 1.0691 0.6977 IR Inten -- 0.3899 0.7467 16.3278 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.05 0.11 0.00 0.09 0.04 -0.05 2 1 0.06 -0.10 -0.07 0.04 -0.31 -0.08 -0.35 -0.16 0.25 3 1 -0.03 -0.01 0.14 0.06 0.23 0.45 -0.39 -0.29 0.17 4 6 0.01 0.03 -0.04 -0.07 0.06 -0.02 -0.01 -0.02 0.02 5 1 0.00 -0.07 -0.04 -0.02 -0.05 -0.08 0.00 0.03 0.01 6 6 0.00 0.02 0.08 0.09 -0.13 0.00 -0.03 0.01 0.00 7 1 0.39 0.19 -0.21 0.12 -0.18 -0.01 -0.03 0.04 0.00 8 1 -0.38 -0.16 -0.21 0.09 -0.15 0.00 -0.03 0.02 0.00 9 6 0.00 -0.02 0.08 0.09 -0.13 0.00 0.03 -0.01 0.00 10 1 0.38 0.16 -0.21 0.09 -0.15 0.00 0.03 -0.02 0.00 11 1 -0.39 -0.19 -0.21 0.12 -0.18 0.01 0.03 -0.04 0.00 12 6 -0.01 -0.03 -0.04 -0.07 0.06 0.02 0.01 0.02 0.02 13 1 0.00 0.07 -0.04 -0.02 -0.05 0.08 0.00 -0.03 0.01 14 6 0.01 0.00 -0.01 -0.05 0.11 0.00 -0.09 -0.04 -0.05 15 1 -0.06 0.10 -0.07 0.04 -0.31 0.08 0.35 0.16 0.25 16 1 0.03 0.01 0.14 0.06 0.23 -0.45 0.39 0.29 0.17 13 14 15 B A B Frequencies -- 939.5784 955.9136 970.9960 Red. masses -- 1.3570 1.7277 1.4792 Frc consts -- 0.7058 0.9302 0.8217 IR Inten -- 57.5849 0.2989 4.5209 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.05 0.06 -0.03 0.09 -0.03 -0.03 -0.01 -0.03 2 1 0.35 0.22 -0.23 -0.05 -0.39 -0.04 0.17 -0.16 -0.18 3 1 0.37 0.27 -0.21 0.10 0.22 0.37 0.00 0.02 0.18 4 6 0.02 0.02 -0.02 -0.07 0.01 0.02 0.06 0.00 0.00 5 1 -0.02 0.01 0.01 0.05 -0.15 -0.09 0.15 -0.27 -0.10 6 6 0.01 -0.02 -0.01 0.13 -0.04 -0.01 -0.05 0.05 0.11 7 1 -0.01 -0.01 0.01 0.08 -0.23 0.03 0.24 -0.16 -0.10 8 1 0.04 -0.04 0.01 0.15 -0.01 0.01 -0.34 0.17 -0.13 9 6 0.01 -0.02 0.01 -0.13 0.04 -0.01 -0.05 0.05 -0.11 10 1 0.04 -0.04 -0.01 -0.15 0.01 0.01 -0.34 0.17 0.13 11 1 -0.01 -0.01 -0.01 -0.08 0.23 0.03 0.24 -0.16 0.10 12 6 0.02 0.02 0.02 0.07 -0.01 0.02 0.06 0.00 0.00 13 1 -0.02 0.01 -0.01 -0.05 0.15 -0.09 0.15 -0.27 0.10 14 6 -0.09 -0.05 -0.06 0.03 -0.09 -0.03 -0.03 -0.01 0.03 15 1 0.35 0.22 0.23 0.05 0.39 -0.04 0.17 -0.16 0.18 16 1 0.37 0.27 0.21 -0.10 -0.22 0.37 0.00 0.02 -0.18 16 17 18 A A B Frequencies -- 1028.9591 1037.4917 1039.0129 Red. masses -- 2.5495 1.1739 1.1084 Frc consts -- 1.5904 0.7445 0.7050 IR Inten -- 5.6573 3.0320 17.5301 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.02 -0.01 0.01 -0.01 -0.01 0.00 0.00 2 1 0.11 0.06 -0.08 0.26 0.12 -0.19 -0.24 -0.18 0.15 3 1 -0.06 -0.09 -0.04 -0.18 -0.09 0.18 0.17 0.12 -0.10 4 6 -0.01 -0.05 0.04 -0.03 -0.02 0.02 0.05 0.03 -0.03 5 1 0.32 0.05 -0.18 0.39 0.23 -0.26 -0.40 -0.30 0.27 6 6 0.13 0.22 0.00 -0.05 -0.05 0.01 -0.01 0.01 0.01 7 1 0.09 0.25 0.03 -0.04 -0.15 0.00 0.03 0.00 -0.02 8 1 0.11 0.42 -0.01 -0.08 -0.02 -0.02 -0.01 -0.03 0.00 9 6 -0.13 -0.22 0.00 0.05 0.05 0.01 -0.01 0.01 -0.01 10 1 -0.11 -0.42 -0.01 0.08 0.02 -0.02 -0.01 -0.03 0.00 11 1 -0.09 -0.25 0.03 0.04 0.15 0.00 0.03 0.00 0.02 12 6 0.01 0.05 0.04 0.03 0.02 0.02 0.05 0.03 0.03 13 1 -0.32 -0.05 -0.18 -0.39 -0.23 -0.26 -0.40 -0.30 -0.27 14 6 -0.02 0.03 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.00 15 1 -0.11 -0.06 -0.08 -0.26 -0.12 -0.19 -0.24 -0.18 -0.15 16 1 0.06 0.09 -0.04 0.18 0.09 0.18 0.17 0.12 0.10 19 20 21 A B A Frequencies -- 1099.3617 1189.6039 1254.5508 Red. masses -- 1.5429 2.0870 1.4512 Frc consts -- 1.0987 1.7401 1.3457 IR Inten -- 0.0343 1.8102 0.1883 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.03 -0.05 0.05 -0.03 -0.04 0.04 -0.02 2 1 0.05 -0.20 -0.10 0.05 -0.25 -0.11 0.04 -0.13 -0.07 3 1 0.02 0.05 0.15 0.09 0.16 0.21 0.05 0.12 0.17 4 6 0.10 0.00 0.02 0.08 -0.08 0.09 0.06 -0.06 0.06 5 1 0.04 -0.37 0.02 0.19 -0.27 -0.02 0.10 -0.06 0.03 6 6 -0.10 0.03 0.01 -0.05 0.06 -0.13 -0.04 0.01 -0.06 7 1 -0.08 -0.24 -0.01 -0.34 0.09 0.08 -0.16 0.50 0.01 8 1 -0.11 0.43 -0.01 0.20 -0.08 0.07 0.07 -0.34 0.03 9 6 0.10 -0.03 0.01 -0.05 0.06 0.13 0.04 -0.01 -0.06 10 1 0.11 -0.43 -0.01 0.20 -0.08 -0.07 -0.07 0.34 0.03 11 1 0.08 0.24 -0.01 -0.34 0.09 -0.08 0.16 -0.50 0.01 12 6 -0.10 0.00 0.02 0.08 -0.08 -0.09 -0.06 0.06 0.06 13 1 -0.04 0.37 0.02 0.19 -0.27 0.02 -0.10 0.06 0.03 14 6 0.03 -0.01 -0.03 -0.05 0.05 0.03 0.04 -0.04 -0.02 15 1 -0.05 0.20 -0.10 0.05 -0.25 0.11 -0.04 0.13 -0.07 16 1 -0.02 -0.05 0.15 0.09 0.16 -0.21 -0.05 -0.12 0.17 22 23 24 B B A Frequencies -- 1289.4609 1325.5344 1336.0820 Red. masses -- 1.2766 1.1048 1.2389 Frc consts -- 1.2506 1.1437 1.3030 IR Inten -- 6.0507 0.1315 1.2354 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 0.00 0.02 0.03 -0.04 -0.02 -0.07 2 1 -0.03 0.05 0.06 -0.02 0.10 0.06 0.06 -0.25 -0.16 3 1 0.02 -0.02 -0.10 0.02 0.04 0.08 -0.02 -0.01 -0.02 4 6 -0.05 0.01 0.00 0.00 -0.02 -0.01 0.04 0.00 0.04 5 1 0.07 -0.16 -0.11 0.08 -0.14 -0.08 -0.18 0.52 0.27 6 6 0.02 0.09 0.00 -0.01 -0.01 0.05 0.01 -0.01 0.02 7 1 0.00 -0.41 0.02 0.09 0.53 -0.03 0.04 -0.02 0.00 8 1 -0.01 -0.51 -0.01 -0.10 -0.37 -0.01 -0.01 0.12 0.00 9 6 0.02 0.09 0.00 -0.01 -0.01 -0.05 -0.01 0.01 0.02 10 1 -0.01 -0.51 0.01 -0.10 -0.37 0.01 0.01 -0.12 0.00 11 1 0.00 -0.41 -0.02 0.09 0.53 0.03 -0.04 0.02 0.00 12 6 -0.05 0.01 0.00 0.00 -0.02 0.01 -0.04 0.00 0.04 13 1 0.07 -0.16 0.11 0.08 -0.14 0.08 0.18 -0.52 0.27 14 6 0.02 -0.01 -0.02 0.00 0.02 -0.03 0.04 0.02 -0.07 15 1 -0.03 0.05 -0.06 -0.02 0.10 -0.06 -0.06 0.25 -0.16 16 1 0.02 -0.02 0.10 0.02 0.04 -0.08 0.02 0.01 -0.02 25 26 27 B A A Frequencies -- 1342.5631 1384.2157 1472.1968 Red. masses -- 1.2648 1.4138 1.1843 Frc consts -- 1.3432 1.5961 1.5123 IR Inten -- 0.5376 0.5797 1.6160 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.06 0.00 0.01 0.01 -0.01 -0.01 -0.02 2 1 0.06 -0.24 -0.15 -0.02 0.13 0.04 -0.16 0.35 0.12 3 1 0.00 0.00 -0.03 0.02 0.04 0.12 0.16 0.17 0.41 4 6 0.03 -0.02 0.05 0.00 -0.01 -0.03 0.02 -0.06 -0.04 5 1 -0.14 0.47 0.24 -0.01 0.00 -0.02 -0.08 0.16 0.06 6 6 0.01 0.03 0.04 0.02 -0.13 0.01 0.01 0.03 0.01 7 1 0.08 0.03 -0.01 0.07 0.44 -0.04 -0.12 -0.12 0.10 8 1 -0.05 -0.30 0.00 0.05 0.49 0.01 -0.16 -0.01 -0.11 9 6 0.01 0.03 -0.04 -0.02 0.13 0.01 -0.01 -0.03 0.01 10 1 -0.05 -0.30 0.00 -0.05 -0.49 0.01 0.16 0.01 -0.11 11 1 0.08 0.03 0.01 -0.07 -0.44 -0.04 0.12 0.12 0.10 12 6 0.03 -0.02 -0.05 0.00 0.01 -0.03 -0.02 0.06 -0.04 13 1 -0.14 0.47 -0.24 0.01 0.00 -0.02 0.08 -0.16 0.06 14 6 -0.03 -0.01 0.06 0.00 -0.01 0.01 0.01 0.01 -0.02 15 1 0.06 -0.24 0.15 0.02 -0.13 0.04 0.16 -0.35 0.12 16 1 0.00 0.00 0.03 -0.02 -0.04 0.12 -0.16 -0.17 0.41 28 29 30 B A B Frequencies -- 1474.7790 1508.6234 1523.5573 Red. masses -- 1.1787 1.1092 1.1071 Frc consts -- 1.5105 1.4874 1.5141 IR Inten -- 0.1589 2.0620 4.8637 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 0.00 -0.01 -0.01 0.00 0.01 0.01 2 1 0.17 -0.37 -0.13 -0.04 0.11 0.03 0.03 -0.08 -0.02 3 1 -0.17 -0.17 -0.42 0.05 0.05 0.13 -0.03 -0.03 -0.08 4 6 -0.02 0.07 0.04 0.00 -0.02 -0.01 0.00 0.01 0.00 5 1 0.08 -0.17 -0.06 0.00 0.05 0.01 -0.01 -0.02 0.00 6 6 -0.01 -0.03 -0.01 -0.06 0.02 0.00 0.06 -0.01 0.00 7 1 0.07 0.12 -0.06 0.38 -0.08 -0.30 -0.38 0.05 0.31 8 1 0.09 -0.02 0.07 0.36 -0.03 0.30 -0.37 0.00 -0.31 9 6 -0.01 -0.03 0.01 0.06 -0.02 0.00 0.06 -0.01 0.00 10 1 0.09 -0.02 -0.07 -0.36 0.03 0.30 -0.37 0.00 0.31 11 1 0.07 0.12 0.06 -0.38 0.08 -0.30 -0.38 0.05 -0.31 12 6 -0.02 0.07 -0.04 0.00 0.02 -0.01 0.00 0.01 0.00 13 1 0.08 -0.17 0.06 0.00 -0.05 0.01 -0.01 -0.02 0.00 14 6 0.01 0.01 -0.03 0.00 0.01 -0.01 0.00 0.01 -0.01 15 1 0.17 -0.37 0.13 0.04 -0.11 0.03 0.03 -0.08 0.02 16 1 -0.17 -0.17 0.42 -0.05 -0.05 0.13 -0.03 -0.03 0.08 31 32 33 A B A Frequencies -- 1731.4162 1734.3526 3014.5599 Red. masses -- 4.4665 4.5307 1.0639 Frc consts -- 7.8890 8.0295 5.6962 IR Inten -- 4.6866 13.5413 12.7561 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.19 0.18 0.01 -0.19 -0.18 0.00 0.00 0.00 2 1 0.21 -0.29 0.03 -0.21 0.29 -0.03 0.00 0.00 0.01 3 1 -0.20 0.05 -0.25 0.20 -0.05 0.24 0.00 0.00 0.00 4 6 0.04 -0.23 -0.18 -0.04 0.23 0.18 0.00 0.00 0.00 5 1 -0.17 0.24 -0.01 0.17 -0.24 0.01 -0.01 0.00 -0.02 6 6 -0.01 0.03 0.02 0.01 -0.05 -0.02 0.04 0.00 -0.02 7 1 0.05 -0.10 -0.02 -0.04 0.13 0.02 -0.15 0.00 -0.23 8 1 -0.03 0.09 0.00 0.03 -0.07 0.00 -0.38 0.01 0.52 9 6 0.01 -0.03 0.02 0.01 -0.05 0.02 -0.04 0.00 -0.02 10 1 0.03 -0.09 0.00 0.03 -0.07 0.00 0.38 -0.01 0.52 11 1 -0.05 0.10 -0.02 -0.04 0.13 -0.02 0.15 0.00 -0.23 12 6 -0.04 0.23 -0.18 -0.04 0.23 -0.18 0.00 0.00 0.00 13 1 0.17 -0.24 -0.01 0.17 -0.24 -0.01 0.01 0.00 -0.02 14 6 0.01 -0.19 0.18 0.01 -0.19 0.18 0.00 0.00 0.00 15 1 -0.21 0.29 0.03 -0.21 0.29 0.03 0.00 0.00 0.01 16 1 0.20 -0.05 -0.25 0.20 -0.05 -0.24 0.00 0.00 0.00 34 35 36 B B A Frequencies -- 3017.0037 3071.5197 3087.2919 Red. masses -- 1.0707 1.0901 1.0986 Frc consts -- 5.7420 6.0591 6.1695 IR Inten -- 42.0916 9.8187 26.2647 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 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 3 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 5 1 0.00 0.00 0.00 -0.05 0.01 -0.06 -0.07 0.01 -0.10 6 6 -0.04 0.00 0.03 -0.03 0.00 -0.05 -0.02 0.00 -0.06 7 1 0.08 0.00 0.13 0.40 0.01 0.56 0.38 0.01 0.52 8 1 0.41 -0.01 -0.55 -0.09 0.00 0.11 -0.17 0.00 0.20 9 6 -0.04 0.00 -0.03 -0.03 0.00 0.05 0.02 0.00 -0.06 10 1 0.41 -0.01 0.55 -0.09 0.00 -0.11 0.17 0.00 0.20 11 1 0.08 0.00 -0.13 0.40 0.01 -0.56 -0.38 -0.01 0.52 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 13 1 0.00 0.00 0.00 -0.05 0.01 0.06 0.07 -0.01 -0.10 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 16 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 37 38 39 B A B Frequencies -- 3134.8208 3135.2910 3155.8372 Red. masses -- 1.0838 1.0841 1.0656 Frc consts -- 6.2751 6.2788 6.2528 IR Inten -- 17.1341 43.9994 10.2808 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.03 -0.04 2 1 0.05 -0.01 0.07 0.05 -0.01 0.07 0.32 -0.04 0.45 3 1 -0.09 0.13 -0.01 -0.10 0.13 -0.02 -0.25 0.33 -0.04 4 6 -0.03 0.00 -0.05 -0.03 0.00 -0.05 0.01 0.00 0.01 5 1 0.40 -0.06 0.54 0.40 -0.06 0.53 -0.09 0.01 -0.12 6 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.04 0.00 0.06 0.06 0.00 0.08 0.00 0.00 0.00 8 1 -0.01 0.00 0.01 -0.04 0.00 0.05 0.01 0.00 -0.01 9 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 -0.01 0.00 -0.01 0.04 0.00 0.05 0.01 0.00 0.01 11 1 0.04 0.00 -0.06 -0.06 0.00 0.08 0.00 0.00 0.00 12 6 -0.03 0.00 0.05 0.03 0.00 -0.05 0.01 0.00 -0.01 13 1 0.40 -0.06 -0.54 -0.40 0.06 0.53 -0.09 0.01 0.12 14 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.03 0.04 15 1 0.05 -0.01 -0.07 -0.05 0.01 0.07 0.32 -0.04 -0.45 16 1 -0.09 0.13 0.01 0.10 -0.13 -0.02 -0.25 0.33 0.04 40 41 42 A B A Frequencies -- 3156.1123 3234.3362 3234.4468 Red. masses -- 1.0659 1.1157 1.1157 Frc consts -- 6.2554 6.8764 6.8767 IR Inten -- 3.2616 34.6873 10.2688 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.04 0.05 -0.04 0.03 -0.05 0.04 -0.03 2 1 -0.32 0.04 -0.45 -0.25 0.02 -0.35 0.25 -0.02 0.35 3 1 0.25 -0.33 0.04 -0.32 0.45 -0.04 0.32 -0.45 0.04 4 6 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 5 1 0.09 -0.01 0.13 -0.04 0.01 -0.06 0.04 -0.01 0.06 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 8 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 12 6 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 13 1 -0.09 0.01 0.13 -0.04 0.01 0.06 -0.04 0.01 0.06 14 6 -0.01 -0.03 0.04 0.05 -0.04 -0.03 0.05 -0.04 -0.03 15 1 0.32 -0.04 -0.45 -0.25 0.02 0.35 -0.25 0.02 0.35 16 1 -0.25 0.33 0.04 -0.32 0.45 0.04 -0.32 0.45 0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 140.957011305.654501341.67054 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): 12.80349 1.38225 1.34514 Zero-point vibrational energy 374172.5 (Joules/Mol) 89.42937 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 107.86 143.02 167.33 314.45 500.96 (Kelvin) 599.09 629.30 912.72 954.75 1139.60 1348.65 1350.60 1351.84 1375.34 1397.04 1480.44 1492.72 1494.91 1581.73 1711.57 1805.02 1855.24 1907.15 1922.32 1931.65 1991.58 2118.16 2121.88 2170.57 2192.06 2491.12 2495.34 4337.27 4340.79 4419.23 4441.92 4510.30 4510.98 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 -118.237466 Total V=0 0.159303D+15 14.202225 32.701832 Vib (Bot) 0.171881D-63 -63.764773 -146.823816 Vib (Bot) 1 0.274916D+01 0.439200 1.011296 Vib (Bot) 2 0.206481D+01 0.314881 0.725040 Vib (Bot) 3 0.175859D+01 0.245164 0.564510 Vib (Bot) 4 0.905614D+00 -0.043057 -0.099143 Vib (Bot) 5 0.530512D+00 -0.275304 -0.633912 Vib (Bot) 6 0.422855D+00 -0.373809 -0.860727 Vib (Bot) 7 0.396061D+00 -0.402238 -0.926188 Vib (V=0) 0.612817D+02 1.787331 4.115481 Vib (V=0) 1 0.329426D+01 0.517758 1.192181 Vib (V=0) 2 0.262449D+01 0.419045 0.964887 Vib (V=0) 3 0.232828D+01 0.367036 0.845132 Vib (V=0) 4 0.153447D+01 0.185959 0.428188 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 0.889399D+05 4.949097 11.395717 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010119 -0.000010854 -0.000011147 2 1 0.000007101 0.000002188 0.000001074 3 1 0.000006361 0.000006417 0.000005087 4 6 -0.000016387 0.000009697 0.000018291 5 1 0.000006114 -0.000003876 -0.000007483 6 6 0.000027706 -0.000003602 -0.000005446 7 1 -0.000005792 -0.000002041 -0.000000076 8 1 -0.000001138 -0.000005330 -0.000000301 9 6 -0.000027706 0.000003602 -0.000005446 10 1 0.000001138 0.000005330 -0.000000301 11 1 0.000005792 0.000002041 -0.000000076 12 6 0.000016387 -0.000009697 0.000018291 13 1 -0.000006114 0.000003876 -0.000007483 14 6 0.000010119 0.000010854 -0.000011147 15 1 -0.000007101 -0.000002188 0.000001074 16 1 -0.000006361 -0.000006417 0.000005087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027706 RMS 0.000009556 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 0.30904 0.43255 Eigenvalues --- 0.51161 0.57615 0.59082 0.69727 0.76035 Eigenvalues --- 0.77701 0.83857 0.85018 0.95345 0.96632 Eigenvalues --- 1.48167 1.48193 Angle between quadratic step and forces= 66.98 degrees. ClnCor: largest displacement from symmetrization is 6.67D-12 for atom 16. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.05D-14 for atom 3. 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 -0.83154 -0.00001 0.00000 -0.00011 -0.00014 -0.83168 Y1 5.37070 -0.00001 0.00000 -0.00012 -0.00013 5.37057 Z1 1.12963 -0.00001 0.00000 0.00004 0.00004 1.12967 X2 0.35827 0.00001 0.00000 -0.00001 -0.00005 0.35822 Y2 5.25822 0.00000 0.00000 -0.00020 -0.00020 5.25802 Z2 2.80360 0.00000 0.00000 -0.00001 -0.00001 2.80358 X3 -2.03862 0.00001 0.00000 0.00009 0.00004 -2.03858 Y3 7.02488 0.00001 0.00000 0.00003 0.00002 7.02490 Z3 0.97216 0.00001 0.00000 0.00016 0.00016 0.97232 X4 -0.79883 -0.00002 0.00000 -0.00003 -0.00006 -0.79888 Y4 3.57451 0.00001 0.00000 -0.00004 -0.00005 3.57446 Z4 -0.63744 0.00002 0.00000 -0.00002 -0.00002 -0.63746 X5 -2.02993 0.00001 0.00000 0.00022 0.00019 -2.02974 Y5 3.76603 0.00000 0.00000 -0.00006 -0.00007 3.76596 Z5 -2.28242 -0.00001 0.00000 -0.00021 -0.00021 -2.28264 X6 0.79883 0.00003 0.00000 0.00006 0.00006 0.79888 Y6 1.22494 0.00000 0.00000 -0.00003 -0.00002 1.22492 Z6 -0.55847 -0.00001 0.00000 -0.00002 -0.00002 -0.55848 X7 2.01910 -0.00001 0.00000 -0.00006 -0.00007 2.01903 Y7 1.25055 0.00000 0.00000 -0.00008 -0.00007 1.25048 Z7 1.11694 0.00000 0.00000 0.00006 0.00006 1.11700 X8 2.06032 0.00000 0.00000 0.00007 0.00007 2.06038 Y8 1.18812 -0.00001 0.00000 -0.00011 -0.00009 1.18803 Z8 -2.21262 0.00000 0.00000 0.00000 0.00000 -2.21262 X9 -0.79883 -0.00003 0.00000 -0.00006 -0.00006 -0.79888 Y9 -1.22494 0.00000 0.00000 0.00003 0.00002 -1.22492 Z9 -0.55847 -0.00001 0.00000 -0.00002 -0.00002 -0.55848 X10 -2.06032 0.00000 0.00000 -0.00007 -0.00007 -2.06038 Y10 -1.18812 0.00001 0.00000 0.00011 0.00009 -1.18803 Z10 -2.21262 0.00000 0.00000 0.00000 0.00000 -2.21262 X11 -2.01910 0.00001 0.00000 0.00006 0.00007 -2.01903 Y11 -1.25055 0.00000 0.00000 0.00008 0.00007 -1.25048 Z11 1.11694 0.00000 0.00000 0.00006 0.00006 1.11700 X12 0.79883 0.00002 0.00000 0.00003 0.00006 0.79888 Y12 -3.57451 -0.00001 0.00000 0.00004 0.00005 -3.57446 Z12 -0.63744 0.00002 0.00000 -0.00002 -0.00002 -0.63746 X13 2.02993 -0.00001 0.00000 -0.00022 -0.00019 2.02974 Y13 -3.76603 0.00000 0.00000 0.00006 0.00007 -3.76596 Z13 -2.28242 -0.00001 0.00000 -0.00021 -0.00021 -2.28264 X14 0.83154 0.00001 0.00000 0.00011 0.00014 0.83168 Y14 -5.37070 0.00001 0.00000 0.00012 0.00013 -5.37057 Z14 1.12963 -0.00001 0.00000 0.00004 0.00004 1.12967 X15 -0.35827 -0.00001 0.00000 0.00001 0.00005 -0.35822 Y15 -5.25822 0.00000 0.00000 0.00020 0.00020 -5.25802 Z15 2.80360 0.00000 0.00000 -0.00001 -0.00001 2.80358 X16 2.03862 -0.00001 0.00000 -0.00009 -0.00004 2.03858 Y16 -7.02488 -0.00001 0.00000 -0.00003 -0.00002 -7.02490 Z16 0.97216 0.00001 0.00000 0.00016 0.00016 0.97232 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000214 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-8.454696D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP79|Freq|RB3LYP|6-31G(d)|C6H10|WD812|07-N ov-2014|0||# freq b3lyp/6-31g(d) geom=connectivity||631Ganti2Fcq||0,1| C,-0.440032,2.842051,0.597775|H,0.189587,2.782531,1.483599|H,-1.078789 ,3.717409,0.514444|C,-0.42272,1.89155,-0.337319|H,-1.074192,1.992895,- 1.207806|C,0.42272,0.648212,-0.295527|H,1.068463,0.661765,0.591061|H,1 .090273,0.628728,-1.17087|C,-0.42272,-0.648212,-0.295527|H,-1.090273,- 0.628728,-1.17087|H,-1.068463,-0.661765,0.591061|C,0.42272,-1.89155,-0 .337319|H,1.074192,-1.992895,-1.207806|C,0.440032,-2.842051,0.597775|H ,-0.189587,-2.782531,1.483599|H,1.078789,-3.717409,0.514444||Version=E M64W-G09RevD.01|State=1-A|HF=-234.6118004|RMSD=6.190e-009|RMSF=9.556e- 006|ZeroPoint=0.1425148|Thermal=0.1498354|Dipole=0.,0.,-0.1024193|Dipo leDeriv=-0.1059433,-0.0823294,0.1545024,-0.1211903,-0.1734893,0.011260 7,0.1673199,0.0127345,-0.0471967,0.0281563,0.0260122,-0.1120031,0.0556 959,0.0575436,0.0132746,-0.0933913,-0.0196464,-0.0323464,0.0391872,0.1 338427,-0.0357958,0.1037349,-0.0547442,-0.0243569,-0.0462456,-0.027730 1,0.0642073,0.0115678,-0.2957351,0.1025093,-0.1238346,0.1309937,0.1117 656,0.1091882,0.0456332,0.0804625,-0.0028149,0.0692176,-0.1061081,0.03 4305,0.0234931,-0.0227101,-0.1064275,-0.0098837,-0.0668864,0.1150731,0 .1191944,-0.0951455,0.0361714,0.044747,-0.0141312,-0.0274438,-0.048409 7,0.1473364,-0.0369456,-0.0056392,-0.0690097,-0.0078247,-0.007277,-0.0 125193,-0.1081639,-0.0022008,-0.0696435,-0.0482805,0.0354367,0.1054241 ,0.0229423,-0.0212669,-0.0419278,0.1159134,0.0048736,-0.0759332,0.1150 731,0.1191944,0.0951455,0.0361714,0.044747,0.0141311,0.0274438,0.04840 97,0.1473365,-0.0482805,0.0354367,-0.1054241,0.0229423,-0.0212669,0.04 19279,-0.1159134,-0.0048736,-0.0759332,-0.0369456,-0.0056392,0.0690096 ,-0.0078247,-0.007277,0.0125193,0.1081639,0.0022008,-0.0696435,0.01156 78,-0.2957351,-0.1025093,-0.1238346,0.1309938,-0.1117656,-0.1091882,-0 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Job cpu time: 0 days 0 hours 1 minutes 39.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 07 10:25:51 2014.