Entering Link 1 = C:\G09W\l1.exe PID= 3256. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 08-Dec-2011 ****************************************** %mem=250MB %chk=\\icfs7.cc.ic.ac.uk\lkr09\Lab stuff\Computational lab\Module 3\Anti\lkr_ant i1v2_freq.chk --------------------------------------- # 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=-5/1,2,3; 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; --------------------------- Anti 1v2 frequency analysis --------------------------- 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 0.44003 2.84205 0.59777 H 1.0742 1.99289 -1.2078 H 1.07879 3.71741 0.51444 H -0.18959 2.78254 1.4836 C -0.42272 -1.89155 -0.33732 C -0.44003 -2.84205 0.59777 H -1.0742 -1.99289 -1.2078 H -1.07879 -3.71741 0.51444 H 0.18959 -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 -0.295523 2 6 0 0.422721 -0.648213 -0.295523 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 -0.337319 8 6 0 0.440034 2.842053 0.597770 9 1 0 1.074195 1.992889 -1.207804 10 1 0 1.078795 3.717407 0.514436 11 1 0 -0.189585 2.782539 1.483595 12 6 0 -0.422721 -1.891547 -0.337319 13 6 0 -0.440034 -2.842053 0.597770 14 1 0 -1.074195 -1.992889 -1.207804 15 1 0 -1.078795 -3.717407 0.514436 16 1 0 0.189585 -2.782539 1.483595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547738 0.000000 3 H 1.096907 2.173869 0.000000 4 H 1.101014 2.164706 1.762376 0.000000 5 H 2.164706 1.101014 3.070816 2.517139 0.000000 6 H 2.173869 1.096907 2.513596 3.070816 1.762376 7 C 1.504127 2.540104 2.144269 2.139784 2.737188 8 C 2.520963 3.602808 2.651275 3.220052 3.949327 9 H 2.209336 2.869163 3.098193 2.558758 2.621924 10 H 3.511486 4.488330 3.735442 4.133408 4.661462 11 H 2.788362 3.912830 2.463070 3.535012 4.507873 12 C 2.540104 1.504127 2.792541 2.737188 2.139784 13 C 3.602808 2.520963 3.559734 3.949327 3.220052 14 H 2.869163 2.209336 3.206736 2.621924 2.558758 15 H 4.488330 3.511486 4.379855 4.661462 4.133408 16 H 3.912830 2.788362 3.773926 4.507873 3.535012 6 7 8 9 10 6 H 0.000000 7 C 2.792541 0.000000 8 C 3.559734 1.333474 0.000000 9 H 3.206736 1.091986 2.093642 0.000000 10 H 4.379855 2.118888 1.086832 2.437231 0.000000 11 H 3.773926 2.117667 1.088415 3.076413 1.849874 12 C 2.144269 3.876412 4.901602 4.252922 5.868595 13 C 2.651275 4.901602 5.751833 5.378629 6.733521 14 H 3.098193 4.252922 5.378629 4.527914 6.341053 15 H 3.735442 5.868595 6.733521 6.341053 7.741554 16 H 2.463070 5.021669 5.699425 5.552556 6.631686 11 12 13 14 15 11 H 0.000000 12 C 5.021669 0.000000 13 C 5.699425 1.333474 0.000000 14 H 5.552556 1.091986 2.093642 0.000000 15 H 6.631686 2.118888 1.086832 2.437231 0.000000 16 H 5.577980 2.117667 1.088415 3.076413 1.849874 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 -0.295523 2 6 0 0.422721 -0.648213 -0.295523 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 -0.337319 8 6 0 0.440034 2.842053 0.597770 9 1 0 1.074195 1.992889 -1.207804 10 1 0 1.078795 3.717407 0.514436 11 1 0 -0.189585 2.782539 1.483595 12 6 0 -0.422721 -1.891547 -0.337319 13 6 0 -0.440034 -2.842053 0.597770 14 1 0 -1.074195 -1.992889 -1.207804 15 1 0 -1.078795 -3.717407 0.514436 16 1 0 0.189585 -2.782539 1.483595 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8035523 1.3822496 1.3451454 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.6574405288 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19752336. 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 Convg = 0.6151D-08 -V/T = 2.0103 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=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 canonical form, NReq=19461605. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 6.42D+01 5.23D+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= 1.16D+01 1.07D+00. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 5.29D-01 1.01D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 5.60D-03 1.09D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 3.21D-05 7.62D-04. 19 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 5.56D-08 3.01D-05. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 7.20D-11 1.01D-06. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 9.92D-14 4.81D-08. Inverted reduced A of dimension 161 with in-core refinement. Isotropic polarizability for W= 0.000000 63.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (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 -- 0.86674 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 1.52645 1.52880 1.62172 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 2.14766 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 0.587655 -0.035355 0.005781 -0.004920 4 H 0.365670 -0.046363 -0.035355 0.605616 -0.004216 0.005781 5 H -0.046363 0.365670 0.005781 -0.004216 0.605616 -0.035355 6 H -0.036616 0.366380 -0.004920 0.005781 -0.035355 0.587655 7 C 0.385979 -0.040648 -0.037111 -0.033930 -0.002587 0.000821 8 C -0.032842 -0.001322 -0.006359 0.000647 0.000133 0.001436 9 H -0.057110 -0.002088 0.005275 -0.001787 0.004504 -0.000162 10 H 0.004939 -0.000103 0.000060 -0.000214 0.000006 -0.000044 11 H -0.012194 0.000173 0.006864 0.000166 0.000020 0.000069 12 C -0.040648 0.385979 0.000821 -0.002587 -0.033930 -0.037111 13 C -0.001322 -0.032842 0.001436 0.000133 0.000647 -0.006359 14 H -0.002088 -0.057110 -0.000162 0.004504 -0.001787 0.005275 15 H -0.000103 0.004939 -0.000044 0.000006 -0.000214 0.000060 16 H 0.000173 -0.012194 0.000069 0.000020 0.000166 0.006864 7 8 9 10 11 12 1 C 0.385979 -0.032842 -0.057110 0.004939 -0.012194 -0.040648 2 C -0.040648 -0.001322 -0.002088 -0.000103 0.000173 0.385979 3 H -0.037111 -0.006359 0.005275 0.000060 0.006864 0.000821 4 H -0.033930 0.000647 -0.001787 -0.000214 0.000166 -0.002587 5 H -0.002587 0.000133 0.004504 0.000006 0.000020 -0.033930 6 H 0.000821 0.001436 -0.000162 -0.000044 0.000069 -0.037111 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 -0.001322 -0.002088 -0.000103 0.000173 2 C -0.032842 -0.057110 0.004939 -0.012194 3 H 0.001436 -0.000162 -0.000044 0.000069 4 H 0.000133 0.004504 0.000006 0.000020 5 H 0.000647 -0.001787 -0.000214 0.000166 6 H -0.006359 0.005275 0.000060 0.006864 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 atomic charges: 1 1 C -0.302124 2 C -0.302124 3 H 0.146225 4 H 0.141910 5 H 0.141910 6 H 0.146225 7 C -0.041922 8 C -0.340388 9 H 0.123040 10 H 0.138016 11 H 0.135243 12 C -0.041922 13 C -0.340388 14 H 0.123040 15 H 0.138016 16 H 0.135243 Sum of Mulliken atomic 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 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic 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 -0.015403 10 H 0.016217 11 H 0.017784 12 C 0.074341 13 C -0.108876 14 H -0.015403 15 H 0.016217 16 H 0.017784 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.015936 2 C 0.015936 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.058939 8 C -0.074875 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.058939 13 C -0.074875 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 912.2514 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= -119.3514 YYYY= -1005.4601 ZZZZ= -121.0410 XXXY= -74.2417 XXXZ= 0.0000 YYYX= -34.2696 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -185.5178 XXZZ= -38.6237 YYZZ= -186.0275 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -26.8363 N-N= 2.116574405288D+02 E-N=-9.652860308574D+02 KE= 2.322229604631D+02 Symmetry A KE= 1.174776289923D+02 Symmetry B KE= 1.147453314708D+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 --- -8.4098 -3.8128 0.0006 0.0007 0.0014 22.1717 Low frequencies --- 74.9737 99.4116 116.3685 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 -- 74.9658 99.4016 116.3036 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 -- 218.5503 348.1854 416.3895 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 -- 437.3838 634.3687 663.5852 Red. masses -- 1.8272 1.5024 1.5036 Frc consts -- 0.2060 0.3562 0.3901 IR Inten -- 1.9723 5.9307 16.1030 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 -- 792.0629 937.3616 938.7174 Red. masses -- 1.2228 2.0651 1.3439 Frc consts -- 0.4520 1.0691 0.6977 IR Inten -- 0.3899 0.7490 16.3274 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 955.9144 970.9965 Red. masses -- 1.3570 1.7277 1.4793 Frc consts -- 0.7058 0.9302 0.8217 IR Inten -- 57.5818 0.2988 4.5208 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 -- 1028.9543 1037.4898 1039.0114 Red. masses -- 2.5499 1.1738 1.1084 Frc consts -- 1.5906 0.7444 0.7050 IR Inten -- 5.6562 3.0334 17.5307 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 -- 1099.3623 1189.6050 1254.5509 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 -- 1289.4598 1325.5331 1336.0820 Red. masses -- 1.2766 1.1048 1.2389 Frc consts -- 1.2506 1.1437 1.3030 IR Inten -- 6.0505 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 -- 1342.5630 1384.2140 1472.1966 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 -- 1474.7790 1508.6235 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 -- 1731.4167 1734.3532 3014.5625 Red. masses -- 4.4665 4.5307 1.0639 Frc consts -- 7.8890 8.0296 5.6962 IR Inten -- 4.6865 13.5416 12.7558 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 -- 3017.0066 3071.5216 3087.2939 Red. masses -- 1.0707 1.0901 1.0986 Frc consts -- 5.7420 6.0591 6.1695 IR Inten -- 42.0919 9.8184 26.2658 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 0.17 0.00 0.20 5 1 -0.41 -0.01 0.55 -0.09 0.00 0.11 -0.17 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 -- 3134.8268 3135.2969 3155.8367 Red. masses -- 1.0838 1.0841 1.0656 Frc consts -- 6.2751 6.2788 6.2528 IR Inten -- 17.1339 43.9995 10.2793 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 -- 3156.1118 3234.3383 3234.4488 Red. masses -- 1.0659 1.1157 1.1156 Frc consts -- 6.2554 6.8764 6.8767 IR Inten -- 3.2613 34.6886 10.2679 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 -- 140.956291305.655071341.66994 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): 12.80355 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: 107.86 143.02 167.33 314.44 500.96 (Kelvin) 599.09 629.30 912.71 954.75 1139.60 1348.65 1350.60 1351.84 1375.35 1397.05 1480.43 1492.71 1494.90 1581.74 1711.57 1805.02 1855.24 1907.14 1922.32 1931.65 1991.57 2118.16 2121.88 2170.57 2192.06 2491.12 2495.34 4337.28 4340.79 4419.23 4441.92 4510.31 4510.99 4540.54 4540.94 4653.49 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 4.019 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 0.446822D-51 -51.349865 -118.237434 Total V=0 0.159311D+15 14.202246 32.701879 Vib (Bot) 0.171886D-63 -63.764758 -146.823782 Vib (Bot) 1 0.274924D+01 0.439213 1.011325 Vib (Bot) 2 0.206487D+01 0.314893 0.725068 Vib (Bot) 3 0.175859D+01 0.245164 0.564510 Vib (Bot) 4 0.905620D+00 -0.043054 -0.099135 Vib (Bot) 5 0.530512D+00 -0.275305 -0.633913 Vib (Bot) 6 0.422856D+00 -0.373808 -0.860724 Vib (Bot) 7 0.396061D+00 -0.402238 -0.926188 Vib (V=0) 0.612848D+02 1.787353 4.115531 Vib (V=0) 1 0.329434D+01 0.517768 1.192206 Vib (V=0) 2 0.262455D+01 0.419054 0.964908 Vib (V=0) 3 0.232828D+01 0.367036 0.845132 Vib (V=0) 4 0.153448D+01 0.185961 0.428191 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 -0.000027050 -0.000005509 -0.000005403 2 6 0.000027050 0.000005509 -0.000005403 3 1 0.000005722 -0.000001805 -0.000000055 4 1 0.000001086 -0.000005124 -0.000000459 5 1 -0.000001086 0.000005124 -0.000000459 6 1 -0.000005722 0.000001805 -0.000000055 7 6 0.000016343 0.000010969 0.000018694 8 6 0.000009877 -0.000011332 -0.000010597 9 1 -0.000005955 -0.000004108 -0.000007971 10 1 -0.000006181 0.000006822 0.000005034 11 1 -0.000007000 0.000002219 0.000000756 12 6 -0.000016343 -0.000010969 0.000018694 13 6 -0.000009877 0.000011332 -0.000010597 14 1 0.000005955 0.000004108 -0.000007971 15 1 0.000006181 -0.000006822 0.000005034 16 1 0.000007000 -0.000002219 0.000000756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027050 RMS 0.000009597 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 0.83857 0.85018 0.95346 0.96632 Eigenvalues --- 1.48167 1.48193 Angle between quadratic step and forces= 67.43 degrees. ClnCor: largest displacement from symmetrization is 4.83D-12 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 11. TrRot= 0.000000 0.000000 0.000001 -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 -0.00002 -0.63746 X8 0.83154 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 -0.00002 -0.63746 X13 -0.83154 -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 0.000218 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-8.525951D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-267|Freq|RB3LYP|6-31G(d)|C6H10|LKR09|08-Dec-2011|0||# fr eq b3lyp/6-31g(d) geom=connectivity||Anti 1v2 frequency analysis||0,1| C,-0.422721,0.648213,-0.295523|C,0.422721,-0.648213,-0.295523|H,-1.068 461,0.661765,0.591067|H,-1.090276,0.628725,-1.170864|H,1.090276,-0.628 725,-1.170864|H,1.068461,-0.661765,0.591067|C,0.422721,1.891547,-0.337 319|C,0.440034,2.842053,0.59777|H,1.074195,1.992889,-1.207804|H,1.0787 95,3.717407,0.514436|H,-0.189585,2.782539,1.483595|C,-0.422721,-1.8915 47,-0.337319|C,-0.440034,-2.842053,0.59777|H,-1.074195,-1.992889,-1.20 7804|H,-1.078795,-3.717407,0.514436|H,0.189585,-2.782539,1.483595||Ver sion=IA32W-G09RevB.01|State=1-A|HF=-234.6118004|RMSD=6.151e-009|RMSF=9 .597e-006|ZeroPoint=0.1425148|Thermal=0.1498354|Dipole=0.,0.,-0.102418 5|DipoleDeriv=0.1150726,-0.1191938,0.0951449,-0.0361706,0.0447453,-0.0 141313,0.0274441,-0.0484096,0.1473366,0.1150726,-0.1191939,-0.0951449, 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TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 0 days 0 hours 4 minutes 19.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 08 17:18:07 2011.