Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4336. 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 25-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\JS_REACT_ANIT_DFT_FREQ0K.chk Default route: MaxDisk=10GB ------------------------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity temperature=0.1 ------------------------------------------------------- 1/10=4,30=1,38=1,57=2,112=-100000/1,3; 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; ------------------------ JS_anti_react_dft_FREQ0K ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.5594 -0.17858 0.50435 H -0.6682 -1.26958 0.56283 H -0.2436 0.16068 1.50163 C 0.5594 0.17858 -0.50435 H 0.6682 1.26958 -0.56283 H 0.2436 -0.16068 -1.50163 C 1.88112 -0.44553 -0.14922 H 1.89649 -1.5368 -0.11672 C -1.88112 0.44553 0.14922 H -1.89649 1.5368 0.11672 C -2.99807 -0.22515 -0.13518 C 2.99807 0.22515 0.13518 H -3.03127 -1.31301 -0.11767 H -3.9234 0.28381 -0.39201 H 3.9234 -0.28381 0.39201 H 3.03127 1.31301 0.11767 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 -0.559400 -0.178580 0.504350 2 1 0 -0.668198 -1.269577 0.562825 3 1 0 -0.243603 0.160676 1.501629 4 6 0 0.559400 0.178580 -0.504350 5 1 0 0.668198 1.269577 -0.562825 6 1 0 0.243603 -0.160676 -1.501629 7 6 0 1.881123 -0.445530 -0.149215 8 1 0 1.896493 -1.536804 -0.116721 9 6 0 -1.881123 0.445530 0.149215 10 1 0 -1.896493 1.536804 0.116721 11 6 0 -2.998074 -0.225147 -0.135175 12 6 0 2.998074 0.225147 0.135175 13 1 0 -3.031268 -1.313007 -0.117672 14 1 0 -3.923401 0.283813 -0.392009 15 1 0 3.923401 -0.283813 0.392009 16 1 0 3.031268 1.313007 0.117672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097967 0.000000 3 H 1.099722 1.762741 0.000000 4 C 1.548145 2.177847 2.160807 0.000000 5 H 2.177847 3.082263 2.514560 1.097967 0.000000 6 H 2.160807 2.514560 3.059444 1.099722 1.762741 7 C 2.540583 2.772200 2.758121 1.504189 2.140993 8 H 2.874354 2.666615 3.174981 2.209212 3.095722 9 C 1.504189 2.140993 2.142811 2.540583 2.772200 10 H 2.209212 3.095722 2.558074 2.874354 2.666615 11 C 2.521565 2.646953 3.227243 3.599293 3.982290 12 C 3.599293 3.982290 3.518497 2.521565 2.646953 13 H 2.789976 2.459484 3.544708 3.907333 4.533646 14 H 3.511947 3.731096 4.140283 4.485443 4.699329 15 H 4.485443 4.699329 4.335060 3.511947 3.731096 16 H 3.907333 4.533646 3.737377 2.789976 2.459484 6 7 8 9 10 6 H 0.000000 7 C 2.142811 0.000000 8 H 2.558074 1.091866 0.000000 9 C 2.758121 3.877827 4.274430 0.000000 10 H 3.174981 4.274430 4.887566 1.091866 0.000000 11 C 3.518497 4.884192 5.067304 1.333516 2.093180 12 C 3.227243 1.333516 2.093180 4.884192 5.067304 13 H 3.737377 4.988496 4.932840 2.118139 3.076374 14 H 4.335060 5.855202 6.104228 2.118956 2.436626 15 H 4.140283 2.118956 2.436626 5.855202 6.104228 16 H 3.544708 2.118139 3.076374 4.988496 4.932840 11 12 13 14 15 11 C 0.000000 12 C 6.019107 0.000000 13 H 1.088507 6.227585 0.000000 14 H 1.086846 6.941771 1.849594 0.000000 15 H 6.941771 1.086846 7.048861 7.906275 0.000000 16 H 6.227585 1.088507 6.611027 7.048861 1.849594 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559400 -0.178580 0.504350 2 1 0 -0.668198 -1.269577 0.562825 3 1 0 -0.243603 0.160676 1.501629 4 6 0 0.559400 0.178580 -0.504350 5 1 0 0.668198 1.269577 -0.562825 6 1 0 0.243603 -0.160676 -1.501629 7 6 0 1.881123 -0.445530 -0.149215 8 1 0 1.896493 -1.536804 -0.116721 9 6 0 -1.881123 0.445530 0.149215 10 1 0 -1.896493 1.536804 0.116721 11 6 0 -2.998074 -0.225147 -0.135175 12 6 0 2.998074 0.225147 0.135175 13 1 0 -3.031268 -1.313007 -0.117672 14 1 0 -3.923401 0.283813 -0.392009 15 1 0 3.923401 -0.283813 0.392009 16 1 0 3.031268 1.313007 0.117672 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2706372 1.3349196 1.3145438 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4886202038 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 (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. 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) = -234.611702795 A.U. after 13 cycles NFock= 13 Conv=0.22D-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=27978248. 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= 7.63D+01 5.71D+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= 1.09D+01 7.83D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 2.81D-01 9.53D-02. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 2.36D-03 9.85D-03. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 6.55D-06 3.13D-04. 23 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 6.47D-09 1.21D-05. 3 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 7.52D-12 3.61D-07. 1 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 6.94D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.88D-15 Solved reduced A of dimension 162 with 27 vectors. Isotropic polarizability for W= 0.000000 63.29 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63051 Alpha occ. eigenvalues -- -0.55580 -0.54729 -0.47486 -0.45811 -0.43915 Alpha occ. eigenvalues -- -0.40099 -0.39954 -0.38019 -0.35063 -0.33827 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24664 Alpha virt. eigenvalues -- 0.01992 0.02742 0.10996 0.11371 0.12810 Alpha virt. eigenvalues -- 0.14702 0.15084 0.15796 0.18783 0.18829 Alpha virt. eigenvalues -- 0.19137 0.20590 0.24363 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37744 0.48795 0.51644 0.53033 Alpha virt. eigenvalues -- 0.53182 0.54847 0.58045 0.60564 0.60754 Alpha virt. eigenvalues -- 0.65080 0.66974 0.67848 0.68782 0.70381 Alpha virt. eigenvalues -- 0.74650 0.76293 0.79363 0.83500 0.84899 Alpha virt. eigenvalues -- 0.86693 0.87554 0.90041 0.90130 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95921 0.96569 0.99380 1.10446 Alpha virt. eigenvalues -- 1.17509 1.18920 1.30465 1.30975 1.33681 Alpha virt. eigenvalues -- 1.37829 1.47345 1.48764 1.60917 1.62160 Alpha virt. eigenvalues -- 1.67723 1.71127 1.75443 1.85539 1.90204 Alpha virt. eigenvalues -- 1.91171 1.94119 1.98940 1.99924 2.01709 Alpha virt. eigenvalues -- 2.08911 2.13630 2.20150 2.23359 2.25374 Alpha virt. eigenvalues -- 2.34895 2.35735 2.41820 2.46366 2.51928 Alpha virt. eigenvalues -- 2.59881 2.61735 2.78447 2.78811 2.85132 Alpha virt. eigenvalues -- 2.93619 4.10563 4.12836 4.18607 4.32167 Alpha virt. eigenvalues -- 4.39387 4.51475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054574 0.367797 0.363102 0.351923 -0.038447 -0.043998 2 H 0.367797 0.597700 -0.035492 -0.038447 0.005352 -0.004591 3 H 0.363102 -0.035492 0.596268 -0.043998 -0.004591 0.006300 4 C 0.351923 -0.038447 -0.043998 5.054574 0.367797 0.363102 5 H -0.038447 0.005352 -0.004591 0.367797 0.597700 -0.035492 6 H -0.043998 -0.004591 0.006300 0.363102 -0.035492 0.596268 7 C -0.041045 -0.002063 0.000499 0.388354 -0.037936 -0.032383 8 H -0.002103 0.004040 -0.000168 -0.056889 0.005400 -0.001959 9 C 0.388354 -0.037936 -0.032383 -0.041045 -0.002063 0.000499 10 H -0.056889 0.005400 -0.001959 -0.002103 0.004040 -0.000168 11 C -0.032351 -0.006777 0.000825 -0.001603 0.000082 0.001655 12 C -0.001603 0.000082 0.001655 -0.032351 -0.006777 0.000825 13 H -0.012410 0.007090 0.000154 0.000191 0.000020 0.000066 14 H 0.004904 0.000054 -0.000207 -0.000103 0.000005 -0.000051 15 H -0.000103 0.000005 -0.000051 0.004904 0.000054 -0.000207 16 H 0.000191 0.000020 0.000066 -0.012410 0.007090 0.000154 7 8 9 10 11 12 1 C -0.041045 -0.002103 0.388354 -0.056889 -0.032351 -0.001603 2 H -0.002063 0.004040 -0.037936 0.005400 -0.006777 0.000082 3 H 0.000499 -0.000168 -0.032383 -0.001959 0.000825 0.001655 4 C 0.388354 -0.056889 -0.041045 -0.002103 -0.001603 -0.032351 5 H -0.037936 0.005400 -0.002063 0.004040 0.000082 -0.006777 6 H -0.032383 -0.001959 0.000499 -0.000168 0.001655 0.000825 7 C 4.770363 0.367102 0.003961 0.000030 -0.000045 0.684998 8 H 0.367102 0.610139 0.000030 0.000006 0.000000 -0.047490 9 C 0.003961 0.000030 4.770363 0.367102 0.684998 -0.000045 10 H 0.000030 0.000006 0.367102 0.610139 -0.047490 0.000000 11 C -0.000045 0.000000 0.684998 -0.047490 5.007037 -0.000001 12 C 0.684998 -0.047490 -0.000045 0.000000 -0.000001 5.007037 13 H -0.000008 0.000000 -0.035273 0.006120 0.368722 0.000000 14 H 0.000002 0.000000 -0.024702 -0.008201 0.365378 0.000000 15 H -0.024702 -0.008201 0.000002 0.000000 0.000000 0.365378 16 H -0.035273 0.006120 -0.000008 0.000000 0.000000 0.368722 13 14 15 16 1 C -0.012410 0.004904 -0.000103 0.000191 2 H 0.007090 0.000054 0.000005 0.000020 3 H 0.000154 -0.000207 -0.000051 0.000066 4 C 0.000191 -0.000103 0.004904 -0.012410 5 H 0.000020 0.000005 0.000054 0.007090 6 H 0.000066 -0.000051 -0.000207 0.000154 7 C -0.000008 0.000002 -0.024702 -0.035273 8 H 0.000000 0.000000 -0.008201 0.006120 9 C -0.035273 -0.024702 0.000002 -0.000008 10 H 0.006120 -0.008201 0.000000 0.000000 11 C 0.368722 0.365378 0.000000 0.000000 12 C 0.000000 0.000000 0.365378 0.368722 13 H 0.574895 -0.043775 0.000000 0.000000 14 H -0.043775 0.568443 0.000000 0.000000 15 H 0.000000 0.000000 0.568443 -0.043775 16 H 0.000000 0.000000 -0.043775 0.574895 Mulliken charges: 1 1 C -0.301896 2 H 0.137767 3 H 0.149981 4 C -0.301896 5 H 0.137767 6 H 0.149981 7 C -0.041853 8 H 0.123974 9 C -0.041853 10 H 0.123974 11 C -0.340432 12 C -0.340432 13 H 0.134207 14 H 0.138252 15 H 0.138252 16 H 0.134207 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014148 4 C -0.014148 7 C 0.082121 9 C 0.082121 11 C -0.067973 12 C -0.067973 APT charges: 1 1 C 0.103701 2 H -0.041185 3 H -0.043759 4 C 0.103701 5 H -0.041185 6 H -0.043759 7 C 0.069930 8 H -0.013611 9 C 0.069930 10 H -0.013611 11 C -0.106864 12 C -0.106864 13 H 0.017942 14 H 0.013846 15 H 0.013846 16 H 0.017942 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.018757 4 C 0.018757 7 C 0.056320 9 C 0.056320 11 C -0.075076 12 C -0.075076 Electronic spatial extent (au): = 926.1820 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3818 YY= -35.7636 ZZ= -40.5728 XY= -0.0858 XZ= 1.1518 YZ= 0.1042 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1424 YY= 2.4758 ZZ= -2.3334 XY= -0.0858 XZ= 1.1518 YZ= 0.1042 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.2673 YYYY= -100.1729 ZZZZ= -84.2133 XXXY= -8.1879 XXXZ= 27.9267 YYYX= -0.5152 YYYZ= 0.9528 ZZZX= -0.2339 ZZZY= 2.0404 XXYY= -187.2619 XXZZ= -215.7664 YYZZ= -33.3414 XXYZ= -1.7319 YYXZ= 0.3405 ZZXY= -0.8850 N-N= 2.114886202038D+02 E-N=-9.649439065993D+02 KE= 2.322230993063D+02 Symmetry AG KE= 1.176805852246D+02 Symmetry AU KE= 1.145425140818D+02 Exact polarizability: 93.120 8.572 58.950 9.524 1.164 37.812 Approx polarizability: 117.150 19.628 87.970 15.912 4.366 53.972 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 --- -18.6449 -11.7199 -0.0007 -0.0002 0.0005 1.8078 Low frequencies --- 72.7253 80.1425 120.0218 Diagonal vibrational polarizability: 1.5919304 0.9643989 3.7808430 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 AU AU AG Frequencies -- 72.7253 80.1425 120.0175 Red. masses -- 2.7184 2.6706 2.4714 Frc consts -- 0.0085 0.0101 0.0210 IR Inten -- 0.0185 0.1187 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.13 0.01 0.18 0.05 0.06 0.09 0.10 2 1 -0.04 -0.01 0.10 0.11 0.18 0.15 0.06 0.10 0.29 3 1 -0.05 -0.03 0.14 -0.05 0.30 0.03 0.19 0.25 0.00 4 6 -0.04 -0.01 0.13 0.01 0.18 0.05 -0.06 -0.09 -0.10 5 1 -0.04 -0.01 0.10 0.11 0.18 0.15 -0.06 -0.10 -0.29 6 1 -0.05 -0.03 0.14 -0.05 0.30 0.03 -0.19 -0.25 0.00 7 6 -0.02 0.00 0.10 -0.05 0.00 -0.05 -0.03 -0.04 -0.13 8 1 -0.07 0.01 0.32 -0.19 -0.01 -0.17 0.06 -0.04 -0.28 9 6 -0.02 0.00 0.10 -0.05 0.00 -0.05 0.03 0.04 0.13 10 1 -0.07 0.01 0.32 -0.19 -0.01 -0.17 -0.06 0.04 0.28 11 6 0.05 0.01 -0.22 0.04 -0.18 -0.01 0.13 -0.02 -0.10 12 6 0.05 0.01 -0.22 0.04 -0.18 -0.01 -0.13 0.02 0.10 13 1 0.10 0.00 -0.45 0.19 -0.18 0.11 0.23 -0.02 -0.27 14 1 0.07 0.02 -0.26 -0.02 -0.33 -0.10 0.11 -0.07 -0.12 15 1 0.07 0.02 -0.26 -0.02 -0.33 -0.10 -0.11 0.07 0.12 16 1 0.10 0.00 -0.45 0.19 -0.18 0.11 -0.23 0.02 0.27 4 5 6 AU AG AG Frequencies -- 219.7719 348.8489 394.2918 Red. masses -- 1.7686 2.4945 1.9800 Frc consts -- 0.0503 0.1789 0.1814 IR Inten -- 0.1592 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.13 0.07 -0.08 0.01 0.06 -0.03 0.08 2 1 -0.03 -0.03 0.21 0.05 -0.09 -0.16 0.23 -0.04 0.24 3 1 -0.10 0.05 0.13 0.11 -0.22 0.04 0.09 0.17 0.00 4 6 -0.02 -0.04 0.13 -0.07 0.08 -0.01 -0.06 0.03 -0.08 5 1 -0.03 -0.03 0.21 -0.05 0.09 0.16 -0.23 0.04 -0.24 6 1 -0.10 0.05 0.13 -0.11 0.22 -0.04 -0.09 -0.17 0.00 7 6 0.04 -0.02 -0.10 -0.17 0.01 0.04 -0.03 0.15 -0.02 8 1 0.17 -0.03 -0.41 -0.29 0.01 0.29 -0.12 0.15 0.09 9 6 0.04 -0.02 -0.10 0.17 -0.01 -0.04 0.03 -0.15 0.02 10 1 0.17 -0.03 -0.41 0.29 -0.01 -0.29 0.12 -0.15 -0.09 11 6 -0.01 0.04 -0.03 0.16 0.01 0.02 -0.08 0.05 -0.04 12 6 -0.01 0.04 -0.03 -0.16 -0.01 -0.02 0.08 -0.05 0.04 13 1 -0.17 0.05 0.27 0.11 0.01 0.28 -0.38 0.06 0.01 14 1 0.08 0.10 -0.27 0.21 -0.01 -0.18 0.08 0.29 -0.15 15 1 0.08 0.10 -0.27 -0.21 0.01 0.18 -0.08 -0.29 0.15 16 1 -0.17 0.05 0.27 -0.11 -0.01 -0.28 0.38 -0.06 -0.01 7 8 9 AU AG AU Frequencies -- 461.6837 625.6691 669.4075 Red. masses -- 1.9584 1.5572 1.4833 Frc consts -- 0.2459 0.3592 0.3916 IR Inten -- 2.8940 0.0000 20.0231 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.06 0.00 -0.03 -0.01 0.04 0.03 0.03 -0.05 2 1 0.29 0.05 0.18 -0.11 -0.01 -0.11 0.06 0.02 -0.20 3 1 0.06 0.27 -0.05 0.09 -0.18 0.06 0.18 -0.13 -0.04 4 6 0.10 0.06 0.00 0.03 0.01 -0.04 0.03 0.03 -0.05 5 1 0.29 0.05 0.18 0.11 0.01 0.11 0.06 0.02 -0.20 6 1 0.06 0.27 -0.05 -0.09 0.18 -0.06 0.18 -0.13 -0.04 7 6 0.00 -0.13 0.01 0.08 -0.04 -0.11 -0.04 -0.01 0.12 8 1 -0.04 -0.13 0.10 0.03 -0.03 0.23 0.01 -0.02 -0.21 9 6 0.00 -0.13 0.01 -0.08 0.04 0.11 -0.04 -0.01 0.12 10 1 -0.04 -0.13 0.10 -0.03 0.03 -0.23 0.01 -0.02 -0.21 11 6 -0.10 0.03 -0.02 -0.03 -0.01 -0.03 -0.01 -0.01 -0.02 12 6 -0.10 0.03 -0.02 0.03 0.01 0.03 -0.01 -0.01 -0.02 13 1 -0.33 0.03 -0.18 -0.06 -0.01 0.31 -0.14 0.00 0.28 14 1 0.00 0.26 0.10 0.05 -0.09 -0.49 0.13 0.02 -0.47 15 1 0.00 0.26 0.10 -0.05 0.09 0.49 0.13 0.02 -0.47 16 1 -0.33 0.03 -0.18 0.06 0.01 -0.31 -0.14 0.00 0.28 10 11 12 AU AU AG Frequencies -- 787.8001 938.1929 938.6562 Red. masses -- 1.2182 2.0456 1.3482 Frc consts -- 0.4455 1.0609 0.6999 IR Inten -- 4.0254 8.8941 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.05 0.14 -0.06 0.04 -0.01 0.03 -0.02 2 1 -0.05 -0.02 0.46 0.18 -0.07 0.04 -0.05 0.03 -0.04 3 1 0.16 0.39 -0.26 0.16 -0.07 0.04 -0.02 0.00 -0.01 4 6 -0.04 -0.05 -0.05 0.14 -0.06 0.04 0.01 -0.03 0.02 5 1 -0.05 -0.02 0.46 0.18 -0.07 0.04 0.05 -0.03 0.04 6 1 0.16 0.39 -0.26 0.16 -0.07 0.04 0.02 0.00 0.01 7 6 -0.01 0.01 0.04 -0.06 0.06 -0.04 -0.02 0.01 0.02 8 1 0.09 0.01 0.00 0.04 0.07 0.02 0.05 0.01 0.00 9 6 -0.01 0.01 0.04 -0.06 0.06 -0.04 0.02 -0.01 -0.02 10 1 0.09 0.01 0.00 0.04 0.07 0.02 -0.05 -0.01 0.00 11 6 0.02 0.01 0.00 -0.11 0.03 0.02 -0.01 -0.01 0.11 12 6 0.02 0.01 0.00 -0.11 0.03 0.02 0.01 0.01 -0.11 13 1 0.10 0.01 0.05 0.32 0.01 -0.13 0.02 -0.02 -0.46 14 1 0.00 -0.06 -0.10 -0.26 -0.36 -0.24 0.20 0.08 -0.46 15 1 0.00 -0.06 -0.10 -0.26 -0.36 -0.24 -0.20 -0.08 0.46 16 1 0.10 0.01 0.05 0.32 0.01 -0.13 -0.02 0.02 0.46 13 14 15 AU AG AG Frequencies -- 940.1172 941.7853 1002.0335 Red. masses -- 1.4019 1.4225 1.8520 Frc consts -- 0.7300 0.7434 1.0956 IR Inten -- 64.7285 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.01 0.00 -0.10 0.04 0.15 0.03 0.08 2 1 -0.05 0.02 -0.02 0.19 -0.10 0.19 0.03 0.02 -0.22 3 1 -0.06 0.02 0.00 -0.04 0.11 -0.01 0.38 -0.30 0.11 4 6 -0.04 0.02 -0.01 0.00 0.10 -0.04 -0.15 -0.03 -0.08 5 1 -0.05 0.02 -0.02 -0.19 0.10 -0.19 -0.03 -0.02 0.22 6 1 -0.06 0.02 0.00 0.04 -0.11 0.01 -0.38 0.30 -0.11 7 6 0.03 -0.02 -0.03 0.02 -0.02 0.03 0.02 -0.04 0.06 8 1 -0.02 -0.02 0.01 -0.23 -0.03 -0.07 0.14 -0.04 0.21 9 6 0.03 -0.02 -0.03 -0.02 0.02 -0.03 -0.02 0.04 -0.06 10 1 -0.02 -0.02 0.01 0.23 0.03 0.07 -0.14 0.04 -0.21 11 6 0.00 -0.01 0.12 -0.06 0.05 0.02 -0.06 -0.01 0.00 12 6 0.00 -0.01 0.12 0.06 -0.05 -0.02 0.06 0.01 0.00 13 1 0.04 -0.02 -0.47 0.38 0.03 -0.06 0.02 -0.02 -0.24 14 1 0.21 0.09 -0.44 -0.21 -0.32 -0.16 -0.14 -0.07 0.15 15 1 0.21 0.09 -0.44 0.21 0.32 0.16 0.14 0.07 -0.15 16 1 0.04 -0.02 -0.47 -0.38 -0.03 0.06 -0.02 0.02 0.24 16 17 18 AG AU AG Frequencies -- 1033.7529 1035.9767 1042.7196 Red. masses -- 2.5065 1.0877 1.3180 Frc consts -- 1.5782 0.6878 0.8443 IR Inten -- 0.0000 19.7407 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.05 0.20 -0.01 0.00 -0.01 0.00 0.00 0.07 2 1 -0.35 -0.04 0.11 0.08 -0.01 -0.03 -0.05 -0.01 -0.06 3 1 -0.15 -0.16 0.24 -0.11 0.05 0.01 0.03 -0.09 0.09 4 6 0.15 0.05 -0.20 -0.01 0.00 -0.01 0.00 0.00 -0.07 5 1 0.35 0.04 -0.11 0.08 -0.01 -0.03 0.05 0.01 0.06 6 1 0.15 0.16 -0.24 -0.11 0.05 0.01 -0.03 0.09 -0.09 7 6 -0.02 0.01 0.02 0.02 -0.02 -0.05 -0.02 -0.01 0.09 8 1 -0.03 0.02 0.22 -0.05 0.00 0.54 0.20 -0.02 -0.55 9 6 0.02 -0.01 -0.02 0.02 -0.02 -0.05 0.02 0.01 -0.09 10 1 0.03 -0.02 -0.22 -0.05 0.00 0.54 -0.20 0.02 0.55 11 6 0.03 -0.02 0.01 0.00 0.01 0.00 -0.01 0.00 0.01 12 6 -0.03 0.02 -0.01 0.00 0.01 0.00 0.01 0.00 -0.01 13 1 -0.02 -0.02 -0.27 -0.02 0.02 0.34 -0.10 0.00 0.27 14 1 0.03 0.10 0.25 0.03 -0.05 -0.24 0.05 0.00 -0.18 15 1 -0.03 -0.10 -0.25 0.03 -0.05 -0.24 -0.05 0.00 0.18 16 1 0.02 0.02 0.27 -0.02 0.02 0.34 0.10 0.00 -0.27 19 20 21 AU AG AU Frequencies -- 1067.9418 1203.2111 1250.9470 Red. masses -- 1.3468 2.0979 1.4167 Frc consts -- 0.9050 1.7894 1.3061 IR Inten -- 9.5817 0.0000 0.5903 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 -0.02 -0.02 0.15 0.01 -0.03 0.07 0.02 2 1 0.27 0.00 -0.13 -0.24 0.15 -0.27 -0.42 0.10 -0.04 3 1 -0.30 0.06 0.04 -0.07 -0.14 0.12 0.45 -0.11 -0.07 4 6 -0.06 0.04 -0.02 0.02 -0.15 -0.01 -0.03 0.07 0.02 5 1 0.27 0.00 -0.13 0.24 -0.15 0.27 -0.42 0.10 -0.04 6 1 -0.30 0.06 0.04 0.07 0.14 -0.12 0.45 -0.11 -0.07 7 6 0.02 -0.07 0.04 -0.06 0.13 -0.02 0.06 -0.08 -0.02 8 1 0.40 -0.07 -0.08 -0.29 0.12 -0.07 0.07 -0.08 0.07 9 6 0.02 -0.07 0.04 0.06 -0.13 0.02 0.06 -0.08 -0.02 10 1 0.40 -0.07 -0.08 0.29 -0.12 0.07 0.07 -0.08 0.07 11 6 -0.01 0.05 -0.01 -0.05 0.05 -0.01 -0.04 0.03 -0.01 12 6 -0.01 0.05 -0.01 0.05 -0.05 0.01 -0.04 0.03 -0.01 13 1 0.29 0.04 -0.01 0.26 0.04 0.07 0.14 0.02 0.02 14 1 -0.13 -0.17 0.01 -0.18 -0.21 -0.04 -0.13 -0.14 0.01 15 1 -0.13 -0.17 0.01 0.18 0.21 0.04 -0.13 -0.14 0.01 16 1 0.29 0.04 -0.01 -0.26 -0.04 -0.07 0.14 0.02 0.02 22 23 24 AU AG AG Frequencies -- 1288.8405 1323.0249 1339.0608 Red. masses -- 1.2805 1.1077 1.2604 Frc consts -- 1.2532 1.1424 1.3316 IR Inten -- 6.4705 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.04 0.03 0.02 0.03 0.01 0.04 0.02 2 1 0.45 -0.06 -0.13 0.35 -0.02 -0.15 0.22 0.01 -0.14 3 1 0.44 -0.04 -0.11 -0.45 -0.02 0.20 -0.18 -0.03 0.11 4 6 -0.08 0.00 0.04 -0.03 -0.02 -0.03 -0.01 -0.04 -0.02 5 1 0.45 -0.06 -0.13 -0.35 0.02 0.15 -0.22 -0.01 0.14 6 1 0.44 -0.04 -0.11 0.45 0.02 -0.20 0.18 0.03 -0.11 7 6 -0.02 0.03 -0.04 0.02 0.01 -0.01 0.02 -0.06 0.00 8 1 0.18 0.03 0.07 0.26 0.02 0.10 -0.53 -0.08 -0.13 9 6 -0.02 0.03 -0.04 -0.02 -0.01 0.01 -0.02 0.06 0.00 10 1 0.18 0.03 0.07 -0.26 -0.02 -0.10 0.53 0.08 0.13 11 6 0.01 -0.03 0.01 0.02 0.03 0.00 -0.01 -0.07 0.00 12 6 0.01 -0.03 0.01 -0.02 -0.03 0.00 0.01 0.07 0.00 13 1 -0.07 -0.02 -0.04 0.14 0.03 0.04 -0.25 -0.06 -0.07 14 1 0.06 0.08 0.06 0.04 0.06 0.00 0.03 0.02 0.01 15 1 0.06 0.08 0.06 -0.04 -0.06 0.00 -0.03 -0.02 -0.01 16 1 -0.07 -0.02 -0.04 -0.14 -0.03 -0.04 0.25 0.06 0.07 25 26 27 AU AG AG Frequencies -- 1343.1334 1384.1098 1473.7072 Red. masses -- 1.2401 1.4035 1.1813 Frc consts -- 1.3180 1.5841 1.5116 IR Inten -- 1.3918 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.01 0.12 -0.03 -0.02 0.03 0.01 -0.01 2 1 -0.21 0.05 0.02 -0.45 0.03 0.21 -0.09 0.02 0.19 3 1 -0.07 0.01 0.03 -0.41 0.00 0.14 0.01 -0.17 0.06 4 6 0.03 0.02 -0.01 -0.12 0.03 0.02 -0.03 -0.01 0.01 5 1 -0.21 0.05 0.02 0.45 -0.03 -0.21 0.09 -0.02 -0.19 6 1 -0.07 0.01 0.03 0.41 0.00 -0.14 -0.01 0.17 -0.06 7 6 0.01 0.06 0.01 -0.01 -0.02 -0.02 0.07 0.01 0.02 8 1 0.55 0.07 0.15 0.00 -0.02 -0.01 -0.17 0.01 -0.06 9 6 0.01 0.06 0.01 0.01 0.02 0.02 -0.07 -0.01 -0.02 10 1 0.55 0.07 0.15 0.00 0.02 0.01 0.17 -0.01 0.06 11 6 -0.03 -0.07 -0.01 -0.01 -0.01 0.00 -0.01 -0.02 0.00 12 6 -0.03 -0.07 -0.01 0.01 0.01 0.00 0.01 0.02 0.00 13 1 -0.30 -0.07 -0.07 -0.14 -0.01 -0.01 0.39 -0.02 0.11 14 1 -0.03 -0.06 -0.02 -0.07 -0.11 -0.04 0.22 0.41 0.05 15 1 -0.03 -0.06 -0.02 0.07 0.11 0.04 -0.22 -0.41 -0.05 16 1 -0.30 -0.07 -0.07 0.14 0.01 0.01 -0.39 0.02 -0.11 28 29 30 AU AG AU Frequencies -- 1476.2192 1508.5707 1523.2208 Red. masses -- 1.1822 1.1099 1.1069 Frc consts -- 1.5179 1.4882 1.5131 IR Inten -- 1.5100 0.0000 5.6212 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.01 0.03 -0.04 0.04 -0.02 0.04 -0.05 2 1 0.08 -0.02 -0.10 -0.20 -0.03 -0.44 0.16 0.03 0.46 3 1 -0.01 0.11 -0.04 -0.02 0.46 -0.13 0.00 -0.47 0.13 4 6 -0.03 -0.01 0.01 -0.03 0.04 -0.04 -0.02 0.04 -0.05 5 1 0.08 -0.02 -0.10 0.20 0.03 0.44 0.16 0.03 0.46 6 1 -0.01 0.11 -0.04 0.02 -0.46 0.13 0.00 -0.47 0.13 7 6 0.07 0.01 0.02 0.02 0.00 0.00 0.01 0.00 0.00 8 1 -0.20 0.01 -0.06 -0.05 0.00 0.00 -0.02 0.00 0.02 9 6 0.07 0.01 0.02 -0.02 0.00 0.00 0.01 0.00 0.00 10 1 -0.20 0.01 -0.06 0.05 0.00 0.00 -0.02 0.00 0.02 11 6 0.02 0.03 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 12 6 0.02 0.03 0.00 0.01 0.01 0.00 0.01 0.01 0.00 13 1 -0.41 0.02 -0.11 0.12 -0.01 0.02 -0.08 0.01 -0.01 14 1 -0.23 -0.43 -0.05 0.06 0.13 0.02 -0.04 -0.08 -0.01 15 1 -0.23 -0.43 -0.05 -0.06 -0.13 -0.02 -0.04 -0.08 -0.01 16 1 -0.41 0.02 -0.11 -0.12 0.01 -0.02 -0.08 0.01 -0.01 31 32 33 AG AU AG Frequencies -- 1730.9560 1734.2484 3021.6915 Red. masses -- 4.4551 4.5027 1.0619 Frc consts -- 7.8647 7.9789 5.7125 IR Inten -- 0.0000 18.1429 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.01 -0.05 -0.01 -0.01 -0.01 0.01 -0.05 2 1 -0.11 0.01 -0.02 0.13 -0.02 0.02 -0.04 -0.32 0.00 3 1 0.10 -0.03 0.00 -0.07 0.03 -0.01 0.18 0.20 0.57 4 6 -0.04 -0.01 -0.01 -0.05 -0.01 -0.01 0.01 -0.01 0.05 5 1 0.11 -0.01 0.02 0.13 -0.02 0.02 0.04 0.32 0.00 6 1 -0.10 0.03 0.00 -0.07 0.03 -0.01 -0.18 -0.20 -0.57 7 6 0.26 0.11 0.07 0.27 0.11 0.07 0.00 0.00 0.00 8 1 -0.25 0.13 -0.07 -0.26 0.12 -0.07 0.00 0.02 0.00 9 6 -0.26 -0.11 -0.07 0.27 0.11 0.07 0.00 0.00 0.00 10 1 0.25 -0.13 0.07 -0.26 0.12 -0.07 0.00 -0.02 0.00 11 6 0.22 0.12 0.06 -0.22 -0.12 -0.06 0.00 0.00 0.00 12 6 -0.22 -0.12 -0.06 -0.22 -0.12 -0.06 0.00 0.00 0.00 13 1 -0.31 0.17 -0.09 0.30 -0.17 0.08 0.00 0.01 0.00 14 1 0.02 -0.32 0.02 -0.03 0.32 -0.02 0.00 0.00 0.00 15 1 -0.02 0.32 -0.02 -0.03 0.32 -0.02 0.00 0.00 0.00 16 1 0.31 -0.17 0.09 0.30 -0.17 0.08 0.00 -0.01 0.00 34 35 36 AU AG AU Frequencies -- 3031.3277 3060.2986 3080.3229 Red. masses -- 1.0613 1.0982 1.1025 Frc consts -- 5.7459 6.0599 6.1635 IR Inten -- 53.6398 0.0000 35.8432 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.05 -0.01 -0.06 -0.02 -0.01 -0.06 -0.03 2 1 -0.04 -0.38 0.01 0.06 0.63 -0.03 0.06 0.58 -0.03 3 1 0.17 0.19 0.54 0.09 0.09 0.28 0.10 0.11 0.34 4 6 -0.01 0.02 -0.05 0.01 0.06 0.02 -0.01 -0.06 -0.03 5 1 -0.04 -0.38 0.01 -0.06 -0.63 0.03 0.06 0.58 -0.03 6 1 0.17 0.19 0.54 -0.09 -0.09 -0.28 0.10 0.11 0.34 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 1 0.00 0.01 0.00 0.00 0.05 0.00 0.00 -0.12 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 1 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 16 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 37 38 39 AG AU AU Frequencies -- 3135.9260 3136.9843 3155.4743 Red. masses -- 1.0834 1.0834 1.0662 Frc consts -- 6.2773 6.2814 6.2551 IR Inten -- 0.0000 56.0526 14.7163 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 0.00 -0.04 0.00 0.01 0.10 -0.01 0.00 -0.01 0.00 3 1 -0.01 -0.01 -0.03 0.02 0.01 0.05 -0.01 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.04 0.00 0.01 0.10 -0.01 0.00 -0.01 0.00 6 1 0.01 0.01 0.03 0.02 0.01 0.05 -0.01 0.00 -0.01 7 6 0.00 -0.06 0.00 0.00 -0.06 0.00 0.01 0.02 0.00 8 1 -0.01 0.67 -0.02 -0.01 0.67 -0.02 0.00 -0.16 0.00 9 6 0.00 0.06 0.00 0.00 -0.06 0.00 0.01 0.02 0.00 10 1 0.01 -0.67 0.02 -0.01 0.67 -0.02 0.00 -0.16 0.00 11 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.03 -0.01 12 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.03 -0.01 13 1 0.00 -0.10 0.00 0.00 0.09 0.00 0.01 0.55 -0.01 14 1 -0.14 0.08 -0.04 0.14 -0.08 0.04 0.34 -0.20 0.09 15 1 0.14 -0.08 0.04 0.14 -0.08 0.04 0.34 -0.20 0.09 16 1 0.00 0.10 0.00 0.00 0.09 0.00 0.01 0.55 -0.01 40 41 42 AG AG AU Frequencies -- 3155.7333 3233.8909 3233.9178 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2577 6.8734 6.8736 IR Inten -- 0.0000 0.0000 45.4828 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 0.00 -0.01 0.00 0.00 -0.01 0.00 3 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 6 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 1 0.00 -0.17 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 9 6 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 10 1 0.00 0.17 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 11 6 0.03 0.03 0.01 -0.04 0.06 -0.01 -0.04 0.06 -0.01 12 6 -0.03 -0.03 -0.01 0.04 -0.06 0.01 -0.04 0.06 -0.01 13 1 -0.01 -0.55 0.01 -0.02 -0.43 0.01 -0.02 -0.43 0.01 14 1 -0.34 0.20 -0.09 0.47 -0.26 0.13 0.47 -0.26 0.13 15 1 0.34 -0.20 0.09 -0.47 0.26 -0.13 0.47 -0.26 0.13 16 1 0.01 0.55 -0.01 0.02 0.43 -0.01 -0.02 -0.43 0.01 ------------------- - Thermochemistry - ------------------- Temperature 0.100 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 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 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 -- 110.920131351.947461372.90302 X 0.99999 -0.00037 0.00538 Y 0.00006 0.99831 0.05817 Z -0.00539 -0.05817 0.99829 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78087 0.06407 0.06309 Rotational constants (GHZ): 16.27064 1.33492 1.31454 Zero-point vibrational energy 374110.3 (Joules/Mol) 89.41450 (Kcal/Mol) Vibrational temperatures: 104.64 115.31 172.68 316.20 501.92 (Kelvin) 567.30 664.26 900.20 963.13 1133.47 1349.85 1350.52 1352.62 1355.02 1441.70 1487.34 1490.54 1500.24 1536.53 1731.15 1799.83 1854.35 1903.54 1926.61 1932.47 1991.42 2120.33 2123.95 2170.49 2191.57 2490.46 2495.19 4347.53 4361.40 4403.08 4431.89 4511.89 4513.42 4540.02 4540.39 4652.84 4652.88 Zero-point correction= 0.142491 (Hartree/Particle) Thermal correction to Energy= 0.142492 Thermal correction to Enthalpy= 0.142492 Thermal correction to Gibbs Free Energy= 0.142492 Sum of electronic and zero-point Energies= -234.469212 Sum of electronic and thermal Energies= -234.469211 Sum of electronic and thermal Enthalpies= -234.469210 Sum of electronic and thermal Free Energies= -234.469211 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.415 5.962 2.361 Electronic 0.000 0.000 0.000 Translational 0.000 2.981 -0.616 Rotational 0.000 2.981 2.976 Vibrational 89.414 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot -Inf -Inf Total V=0 -1.221290 -2.812125 Vib (Bot) -Inf -Inf Vib (V=0) 0.000000 0.000000 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.602158D-01 -1.220290 -2.809821 Rotational 0.997698D+00 -0.001001 -0.002304 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014922 -0.000015273 0.000036055 2 1 -0.000001452 0.000004004 -0.000008779 3 1 0.000008435 -0.000003651 -0.000002693 4 6 -0.000014922 0.000015273 -0.000036055 5 1 0.000001452 -0.000004004 0.000008779 6 1 -0.000008435 0.000003651 0.000002693 7 6 0.000019433 0.000006162 0.000026921 8 1 -0.000008169 -0.000002520 -0.000016217 9 6 -0.000019433 -0.000006162 -0.000026921 10 1 0.000008169 0.000002520 0.000016217 11 6 0.000013348 0.000014022 -0.000006110 12 6 -0.000013348 -0.000014022 0.000006110 13 1 -0.000002730 -0.000005208 0.000005283 14 1 -0.000009310 -0.000006657 0.000009512 15 1 0.000009310 0.000006657 -0.000009512 16 1 0.000002730 0.000005208 -0.000005283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036055 RMS 0.000013095 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 --- 0.00052 0.00067 0.00132 0.00351 0.01123 Eigenvalues --- 0.01252 0.01447 0.02851 0.02996 0.03445 Eigenvalues --- 0.04584 0.04837 0.06021 0.06190 0.06673 Eigenvalues --- 0.07622 0.08234 0.08785 0.08858 0.11707 Eigenvalues --- 0.13024 0.14214 0.15229 0.17126 0.17253 Eigenvalues --- 0.20252 0.21386 0.24103 0.30956 0.43226 Eigenvalues --- 0.50991 0.58331 0.58568 0.69747 0.74482 Eigenvalues --- 0.81595 0.82359 0.84113 0.95198 0.96773 Eigenvalues --- 1.48125 1.48145 Angle between quadratic step and forces= 60.31 degrees. ClnCor: largest displacement from symmetrization is 1.81D-11 for atom 16. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= 0.000000 0.000000 0.000000 -0.000002 -0.000009 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.05711 0.00001 0.00000 0.00004 0.00003 -1.05708 Y1 -0.33747 -0.00002 0.00000 0.00003 0.00003 -0.33744 Z1 0.95308 0.00004 0.00000 0.00008 0.00007 0.95315 X2 -1.26271 0.00000 0.00000 -0.00002 -0.00004 -1.26275 Y2 -2.39915 0.00000 0.00000 0.00005 0.00005 -2.39910 Z2 1.06359 -0.00001 0.00000 0.00001 0.00000 1.06359 X3 -0.46034 0.00001 0.00000 0.00016 0.00014 -0.46020 Y3 0.30363 0.00000 0.00000 0.00009 0.00009 0.30372 Z3 2.83767 0.00000 0.00000 0.00000 -0.00001 2.83766 X4 1.05711 -0.00001 0.00000 -0.00004 -0.00003 1.05708 Y4 0.33747 0.00002 0.00000 -0.00003 -0.00003 0.33744 Z4 -0.95308 -0.00004 0.00000 -0.00008 -0.00007 -0.95315 X5 1.26271 0.00000 0.00000 0.00002 0.00004 1.26275 Y5 2.39915 0.00000 0.00000 -0.00005 -0.00005 2.39910 Z5 -1.06359 0.00001 0.00000 -0.00001 0.00000 -1.06359 X6 0.46034 -0.00001 0.00000 -0.00016 -0.00014 0.46020 Y6 -0.30363 0.00000 0.00000 -0.00009 -0.00009 -0.30372 Z6 -2.83767 0.00000 0.00000 0.00000 0.00001 -2.83766 X7 3.55481 0.00002 0.00000 -0.00004 -0.00004 3.55477 Y7 -0.84193 0.00001 0.00000 -0.00007 -0.00008 -0.84201 Z7 -0.28198 0.00003 0.00000 0.00010 0.00014 -0.28184 X8 3.58385 -0.00001 0.00000 -0.00014 -0.00014 3.58371 Y8 -2.90414 0.00000 0.00000 -0.00009 -0.00010 -2.90424 Z8 -0.22057 -0.00002 0.00000 -0.00026 -0.00023 -0.22080 X9 -3.55481 -0.00002 0.00000 0.00004 0.00004 -3.55477 Y9 0.84193 -0.00001 0.00000 0.00007 0.00008 0.84201 Z9 0.28198 -0.00003 0.00000 -0.00010 -0.00014 0.28184 X10 -3.58385 0.00001 0.00000 0.00014 0.00014 -3.58371 Y10 2.90414 0.00000 0.00000 0.00009 0.00010 2.90424 Z10 0.22057 0.00002 0.00000 0.00026 0.00023 0.22080 X11 -5.66554 0.00001 0.00000 0.00008 0.00009 -5.66545 Y11 -0.42547 0.00001 0.00000 0.00003 0.00005 -0.42542 Z11 -0.25544 -0.00001 0.00000 -0.00014 -0.00019 -0.25563 X12 5.66554 -0.00001 0.00000 -0.00008 -0.00009 5.66545 Y12 0.42547 -0.00001 0.00000 -0.00003 -0.00005 0.42542 Z12 0.25544 0.00001 0.00000 0.00014 0.00019 0.25563 X13 -5.72827 0.00000 0.00000 0.00018 0.00017 -5.72810 Y13 -2.48122 -0.00001 0.00000 0.00001 0.00003 -2.48119 Z13 -0.22237 0.00001 0.00000 0.00004 -0.00001 -0.22238 X14 -7.41415 -0.00001 0.00000 -0.00012 -0.00011 -7.41427 Y14 0.53633 -0.00001 0.00000 -0.00020 -0.00017 0.53615 Z14 -0.74079 0.00001 0.00000 0.00011 0.00004 -0.74075 X15 7.41415 0.00001 0.00000 0.00012 0.00011 7.41427 Y15 -0.53633 0.00001 0.00000 0.00020 0.00017 -0.53615 Z15 0.74079 -0.00001 0.00000 -0.00011 -0.00004 0.74075 X16 5.72827 0.00000 0.00000 -0.00018 -0.00017 5.72810 Y16 2.48122 0.00001 0.00000 -0.00001 -0.00003 2.48119 Z16 0.22237 -0.00001 0.00000 -0.00004 0.00001 0.22238 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000228 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-1.501074D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RB3LYP|6-31G(d)|C6H10|JS4211|25-No v-2013|0||# freq b3lyp/6-31g(d) geom=connectivity temperature=0.1||JS_ anti_react_dft_FREQ0K||0,1|C,-0.5594,-0.17858,0.50435|H,-0.668198,-1.2 69577,0.562825|H,-0.243603,0.160676,1.501629|C,0.5594,0.17858,-0.50435 |H,0.668198,1.269577,-0.562825|H,0.243603,-0.160676,-1.501629|C,1.8811 23,-0.44553,-0.149215|H,1.896493,-1.536804,-0.116721|C,-1.881123,0.445 53,0.149215|H,-1.896493,1.536804,0.116721|C,-2.998074,-0.225147,-0.135 175|C,2.998074,0.225147,0.135175|H,-3.031268,-1.313007,-0.117672|H,-3. 923401,0.283813,-0.392009|H,3.923401,-0.283813,0.392009|H,3.031268,1.3 13007,0.117672||Version=EM64W-G09RevD.01|State=1-AG|HF=-234.6117028|RM SD=2.192e-009|RMSF=1.309e-005|ZeroPoint=0.1424911|Thermal=0.142492|Dip ole=0.,0.,0.|DipoleDeriv=0.0174816,0.0076042,-0.0149811,0.0659627,0.12 19954,0.0180838,-0.0736973,0.0238991,0.1716246,-0.0008271,-0.0196084,0 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70928,-0.0221236,-0.2806666,0.0476579,0.0329471,-0.0235964,-0.01451,-0 .1140943,0.0038095,-0.018047,0.0137909,0.120261,-0.0926293,0.0461643,- 0.0547106,0.0671689,0.007581,0.0227502,-0.079069,0.0141263,0.1265858,- 0.0926293,0.0461643,-0.0547106,0.0671689,0.007581,0.0227502,-0.079069, 0.0141263,0.1265858,0.0476579,0.0329471,-0.0235964,-0.01451,-0.1140943 ,0.0038095,-0.018047,0.0137909,0.120261|Polar=93.1199893,8.5719277,58. 9500237,9.5235146,1.1639071,37.8122755|PG=CI [X(C6H10)]|NImag=0||0.460 60774,0.00838044,0.58798122,0.05043335,0.02381039,0.50880701,-0.051924 15,-0.02734442,-0.00013549,0.05989780,-0.02501357,-0.30122044,0.009545 58,0.02737402,0.32865761,-0.00066222,0.00888651,-0.05157330,-0.0020532 2,-0.01244583,0.05167878,-0.06524149,-0.02304350,-0.06952504,-0.001243 11,-0.00092332,-0.00258754,0.07799248,-0.02080051,-0.07888130,-0.07168 009,-0.00937355,-0.01002540,-0.02997637,0.02474163,0.07866152,-0.06636 106,-0.07303348,-0.25155054,0.00077050,0.00001191,0.00238430,0.0712710 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 25 15:33:01 2013.