Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4852. 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=H:\Year 3\Phy Comp\Part 1\app\anti 2 DFT\ANTI_2_DFT_Freq.chk Default route: MaxDisk=10GB --------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity --------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------- Anti_2_DFT_freq --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.5594 -0.17824 0.50447 C 0.5594 0.17824 -0.50447 H -0.66819 -1.2692 0.56368 H -0.24361 0.16169 1.50152 H 0.24361 -0.16169 -1.50152 H 0.66819 1.2692 -0.56368 C 1.88113 -0.44562 -0.14892 C 2.99807 0.22526 0.13503 H 1.8965 -1.53687 -0.1157 H 3.9234 -0.28352 0.39221 H 3.03126 1.31311 0.11681 C -1.88113 0.44562 0.14892 C -2.99807 -0.22526 -0.13503 H -1.8965 1.53687 0.1157 H -3.9234 0.28352 -0.39221 H -3.03126 -1.31311 -0.11681 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 -0.559398 -0.178244 0.504470 2 6 0 0.559398 0.178244 -0.504470 3 1 0 -0.668190 -1.269202 0.563680 4 1 0 -0.243606 0.161687 1.501520 5 1 0 0.243606 -0.161687 -1.501520 6 1 0 0.668190 1.269202 -0.563680 7 6 0 1.881128 -0.445619 -0.148916 8 6 0 2.998072 0.225257 0.135031 9 1 0 1.896504 -1.536871 -0.115699 10 1 0 3.923404 -0.283523 0.392206 11 1 0 3.031256 1.313105 0.116807 12 6 0 -1.881128 0.445619 0.148916 13 6 0 -2.998072 -0.225257 -0.135031 14 1 0 -1.896504 1.536871 0.115699 15 1 0 -3.923404 0.283523 -0.392206 16 1 0 -3.031256 -1.313105 -0.116807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548143 0.000000 3 H 1.097967 2.177847 0.000000 4 H 1.099721 2.160807 1.762742 0.000000 5 H 2.160807 1.099721 2.514560 3.059444 0.000000 6 H 2.177847 1.097967 3.082263 2.514560 1.762742 7 C 2.540585 1.504192 2.772202 2.758125 2.142810 8 C 3.599290 2.521567 3.982289 3.518495 3.227245 9 H 2.874358 2.209211 2.666619 3.174991 2.558066 10 H 4.485443 3.511950 4.699330 4.335062 4.140284 11 H 3.907327 2.789978 4.533642 3.737367 3.544712 12 C 1.504192 2.540585 2.140995 2.142810 2.758125 13 C 2.521567 3.599290 2.646955 3.227245 3.518495 14 H 2.209211 2.874358 3.095721 2.558066 3.174991 15 H 3.511950 4.485443 3.731098 4.140284 4.335062 16 H 2.789978 3.907327 2.459486 3.544712 3.737367 6 7 8 9 10 6 H 0.000000 7 C 2.140995 0.000000 8 C 2.646955 1.333516 0.000000 9 H 3.095721 1.091866 2.093182 0.000000 10 H 3.731098 2.118957 1.086847 2.436631 0.000000 11 H 2.459486 2.118139 1.088507 3.076375 1.849593 12 C 2.772202 3.877832 4.884193 4.274435 5.855205 13 C 3.982289 4.884193 6.019106 5.067305 6.941772 14 H 2.666619 4.274435 5.067305 4.887570 6.104230 15 H 4.699330 5.855205 6.941772 6.104230 7.906278 16 H 4.533642 4.988495 6.227582 4.932838 7.048860 11 12 13 14 15 11 H 0.000000 12 C 4.988495 0.000000 13 C 6.227582 1.333516 0.000000 14 H 4.932838 1.091866 2.093182 0.000000 15 H 7.048860 2.118957 1.086847 2.436631 0.000000 16 H 6.611022 2.118139 1.088507 3.076375 1.849593 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 -0.559398 -0.178244 0.504470 2 6 0 0.559398 0.178244 -0.504470 3 1 0 -0.668190 -1.269202 0.563680 4 1 0 -0.243606 0.161687 1.501520 5 1 0 0.243606 -0.161687 -1.501520 6 1 0 0.668190 1.269202 -0.563680 7 6 0 1.881128 -0.445619 -0.148916 8 6 0 2.998072 0.225257 0.135031 9 1 0 1.896504 -1.536871 -0.115699 10 1 0 3.923404 -0.283523 0.392206 11 1 0 3.031256 1.313105 0.116807 12 6 0 -1.881128 0.445619 0.148916 13 6 0 -2.998072 -0.225257 -0.135031 14 1 0 -1.896504 1.536871 0.115699 15 1 0 -3.923404 0.283523 -0.392206 16 1 0 -3.031256 -1.313105 -0.116807 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2705852 1.3349190 1.3145436 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 211.4885527893 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) = -234.611702734 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= 1.18D+01 8.55D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 4.87D-01 1.40D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 3.73D-03 1.06D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 1.18D-05 4.13D-04. 21 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 1.20D-08 1.63D-05. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 1.48D-11 5.14D-07. 1 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.96D-14 2.21D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 161 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 0.48796 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 1.30466 1.30976 1.33681 Alpha virt. eigenvalues -- 1.37829 1.47345 1.48763 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 5.054573 0.351923 0.367797 0.363102 -0.043998 -0.038447 2 C 0.351923 5.054573 -0.038447 -0.043998 0.363102 0.367797 3 H 0.367797 -0.038447 0.597700 -0.035492 -0.004591 0.005352 4 H 0.363102 -0.043998 -0.035492 0.596267 0.006300 -0.004591 5 H -0.043998 0.363102 -0.004591 0.006300 0.596267 -0.035492 6 H -0.038447 0.367797 0.005352 -0.004591 -0.035492 0.597700 7 C -0.041045 0.388354 -0.002063 0.000499 -0.032383 -0.037936 8 C -0.001603 -0.032351 0.000082 0.001655 0.000825 -0.006777 9 H -0.002103 -0.056889 0.004040 -0.000168 -0.001959 0.005400 10 H -0.000103 0.004904 0.000005 -0.000051 -0.000207 0.000054 11 H 0.000191 -0.012410 0.000020 0.000066 0.000154 0.007090 12 C 0.388354 -0.041045 -0.037936 -0.032383 0.000499 -0.002063 13 C -0.032351 -0.001603 -0.006777 0.000825 0.001655 0.000082 14 H -0.056889 -0.002103 0.005400 -0.001959 -0.000168 0.004040 15 H 0.004904 -0.000103 0.000054 -0.000207 -0.000051 0.000005 16 H -0.012410 0.000191 0.007090 0.000154 0.000066 0.000020 7 8 9 10 11 12 1 C -0.041045 -0.001603 -0.002103 -0.000103 0.000191 0.388354 2 C 0.388354 -0.032351 -0.056889 0.004904 -0.012410 -0.041045 3 H -0.002063 0.000082 0.004040 0.000005 0.000020 -0.037936 4 H 0.000499 0.001655 -0.000168 -0.000051 0.000066 -0.032383 5 H -0.032383 0.000825 -0.001959 -0.000207 0.000154 0.000499 6 H -0.037936 -0.006777 0.005400 0.000054 0.007090 -0.002063 7 C 4.770363 0.684998 0.367102 -0.024702 -0.035273 0.003961 8 C 0.684998 5.007037 -0.047489 0.365378 0.368722 -0.000045 9 H 0.367102 -0.047489 0.610139 -0.008201 0.006120 0.000030 10 H -0.024702 0.365378 -0.008201 0.568444 -0.043775 0.000002 11 H -0.035273 0.368722 0.006120 -0.043775 0.574895 -0.000008 12 C 0.003961 -0.000045 0.000030 0.000002 -0.000008 4.770363 13 C -0.000045 -0.000001 0.000000 0.000000 0.000000 0.684998 14 H 0.000030 0.000000 0.000006 0.000000 0.000000 0.367102 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024702 16 H -0.000008 0.000000 0.000000 0.000000 0.000000 -0.035273 13 14 15 16 1 C -0.032351 -0.056889 0.004904 -0.012410 2 C -0.001603 -0.002103 -0.000103 0.000191 3 H -0.006777 0.005400 0.000054 0.007090 4 H 0.000825 -0.001959 -0.000207 0.000154 5 H 0.001655 -0.000168 -0.000051 0.000066 6 H 0.000082 0.004040 0.000005 0.000020 7 C -0.000045 0.000030 0.000002 -0.000008 8 C -0.000001 0.000000 0.000000 0.000000 9 H 0.000000 0.000006 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.684998 0.367102 -0.024702 -0.035273 13 C 5.007037 -0.047489 0.365378 0.368722 14 H -0.047489 0.610139 -0.008201 0.006120 15 H 0.365378 -0.008201 0.568444 -0.043775 16 H 0.368722 0.006120 -0.043775 0.574895 Mulliken charges: 1 1 C -0.301896 2 C -0.301896 3 H 0.137767 4 H 0.149982 5 H 0.149982 6 H 0.137767 7 C -0.041853 8 C -0.340432 9 H 0.123974 10 H 0.138252 11 H 0.134207 12 C -0.041853 13 C -0.340432 14 H 0.123974 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 2 C -0.014148 7 C 0.082121 8 C -0.067973 12 C 0.082121 13 C -0.067973 APT charges: 1 1 C 0.103701 2 C 0.103701 3 H -0.041185 4 H -0.043759 5 H -0.043759 6 H -0.041185 7 C 0.069930 8 C -0.106864 9 H -0.013611 10 H 0.013846 11 H 0.017942 12 C 0.069930 13 C -0.106864 14 H -0.013611 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 2 C 0.018757 7 C 0.056320 8 C -0.075077 12 C 0.056320 13 C -0.075077 Electronic spatial extent (au): = 926.1823 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= -35.7635 ZZ= -40.5730 XY= -0.0851 XZ= 1.1519 YZ= 0.1010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1424 YY= 2.4759 ZZ= -2.3335 XY= -0.0851 XZ= 1.1519 YZ= 0.1010 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= -100.1703 ZZZZ= -84.2191 XXXY= -8.1720 XXXZ= 27.9317 YYYX= -0.5174 YYYZ= 0.9527 ZZZX= -0.2332 ZZZY= 2.0507 XXYY= -187.2644 XXZZ= -215.7640 YYZZ= -33.3399 XXYZ= -1.7506 YYXZ= 0.3394 ZZXY= -0.8867 N-N= 2.114885527893D+02 E-N=-9.649437694580D+02 KE= 2.322230946910D+02 Symmetry AG KE= 1.176805844283D+02 Symmetry AU KE= 1.145425102628D+02 Exact polarizability: 93.120 8.578 58.952 9.518 1.150 37.811 Approx polarizability: 117.150 19.639 87.977 15.899 4.343 53.966 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 --- -18.8359 -11.7257 -0.0005 -0.0004 0.0006 1.7211 Low frequencies --- 72.7083 80.1376 120.0085 Diagonal vibrational polarizability: 1.5920159 0.9646248 3.7806159 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 -- 72.7083 80.1376 120.0042 Red. masses -- 2.7177 2.6711 2.4714 Frc consts -- 0.0085 0.0101 0.0210 IR Inten -- 0.0184 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 6 -0.04 -0.01 0.13 0.01 0.18 0.05 0.06 0.09 0.10 3 1 -0.04 -0.01 0.10 0.11 0.18 0.15 -0.06 -0.10 -0.29 4 1 -0.05 -0.03 0.14 -0.05 0.30 0.03 -0.19 -0.25 0.00 5 1 -0.05 -0.03 0.14 -0.05 0.30 0.03 0.19 0.25 0.00 6 1 -0.04 -0.01 0.10 0.11 0.18 0.15 0.06 0.10 0.29 7 6 -0.02 0.00 0.10 -0.05 0.00 -0.05 0.03 0.04 0.13 8 6 0.05 0.01 -0.22 0.04 -0.18 -0.01 0.13 -0.02 -0.10 9 1 -0.07 0.01 0.32 -0.19 -0.01 -0.17 -0.06 0.04 0.28 10 1 0.07 0.02 -0.26 -0.02 -0.33 -0.10 0.11 -0.07 -0.12 11 1 0.10 0.00 -0.45 0.19 -0.18 0.11 0.23 -0.03 -0.27 12 6 -0.02 0.00 0.10 -0.05 0.00 -0.05 -0.03 -0.04 -0.13 13 6 0.05 0.01 -0.22 0.04 -0.18 -0.01 -0.13 0.02 0.10 14 1 -0.07 0.01 0.32 -0.19 -0.01 -0.17 0.06 -0.04 -0.28 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 0.03 0.27 4 5 6 AU AG AG Frequencies -- 219.7581 348.8475 394.2856 Red. masses -- 1.7687 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 6 -0.02 -0.04 0.13 0.07 -0.08 0.01 -0.06 0.03 -0.08 3 1 -0.03 -0.03 0.21 -0.05 0.09 0.16 0.23 -0.04 0.24 4 1 -0.10 0.05 0.13 -0.11 0.22 -0.04 0.09 0.17 0.00 5 1 -0.10 0.05 0.13 0.11 -0.22 0.04 -0.09 -0.17 0.00 6 1 -0.03 -0.03 0.21 0.05 -0.09 -0.16 -0.23 0.04 -0.24 7 6 0.04 -0.02 -0.10 0.17 -0.01 -0.04 -0.03 0.15 -0.02 8 6 -0.01 0.04 -0.03 0.16 0.01 0.02 0.08 -0.05 0.04 9 1 0.17 -0.03 -0.41 0.29 -0.01 -0.29 -0.12 0.15 0.09 10 1 0.08 0.10 -0.27 0.21 -0.01 -0.18 -0.08 -0.29 0.15 11 1 -0.17 0.05 0.27 0.11 0.01 0.28 0.38 -0.06 -0.01 12 6 0.04 -0.02 -0.10 -0.17 0.01 0.04 0.03 -0.15 0.02 13 6 -0.01 0.04 -0.03 -0.16 -0.01 -0.02 -0.08 0.05 -0.04 14 1 0.17 -0.03 -0.41 -0.29 0.01 0.29 0.12 -0.15 -0.09 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 -- 461.6770 625.6675 669.4045 Red. masses -- 1.9584 1.5573 1.4833 Frc consts -- 0.2459 0.3592 0.3916 IR Inten -- 2.8940 0.0000 20.0221 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 6 0.10 0.06 0.00 -0.03 -0.01 0.04 -0.03 -0.03 0.05 3 1 0.29 0.05 0.18 0.11 0.01 0.11 -0.06 -0.02 0.20 4 1 0.06 0.27 -0.05 -0.09 0.18 -0.06 -0.18 0.13 0.04 5 1 0.06 0.27 -0.05 0.09 -0.18 0.06 -0.18 0.13 0.04 6 1 0.29 0.05 0.18 -0.11 -0.01 -0.11 -0.06 -0.02 0.20 7 6 0.00 -0.13 0.01 -0.08 0.04 0.11 0.04 0.01 -0.12 8 6 -0.10 0.03 -0.02 -0.03 -0.01 -0.03 0.01 0.01 0.02 9 1 -0.04 -0.13 0.10 -0.03 0.03 -0.23 -0.01 0.02 0.21 10 1 0.00 0.26 0.10 0.05 -0.09 -0.49 -0.13 -0.02 0.47 11 1 -0.33 0.03 -0.18 -0.06 -0.01 0.31 0.14 0.00 -0.28 12 6 0.00 -0.13 0.01 0.08 -0.04 -0.11 0.04 0.01 -0.12 13 6 -0.10 0.03 -0.02 0.03 0.01 0.03 0.01 0.01 0.02 14 1 -0.04 -0.13 0.10 0.03 -0.03 0.23 -0.01 0.02 0.21 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 -- 787.7978 938.1900 938.6566 Red. masses -- 1.2182 2.0463 1.3482 Frc consts -- 0.4455 1.0612 0.6998 IR Inten -- 4.0255 8.8487 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 6 -0.04 -0.05 -0.05 0.14 -0.06 0.04 0.01 -0.03 0.02 3 1 -0.05 -0.02 0.46 0.18 -0.07 0.04 -0.05 0.03 -0.04 4 1 0.16 0.39 -0.26 0.16 -0.07 0.04 -0.02 0.00 -0.01 5 1 0.16 0.39 -0.26 0.16 -0.07 0.04 0.02 0.00 0.01 6 1 -0.05 -0.02 0.46 0.18 -0.07 0.04 0.05 -0.03 0.04 7 6 -0.01 0.01 0.04 -0.06 0.06 -0.04 -0.02 0.01 0.02 8 6 0.02 0.01 0.00 -0.11 0.03 0.02 0.01 0.01 -0.11 9 1 0.09 0.01 0.00 0.04 0.07 0.02 0.05 0.01 0.00 10 1 0.00 -0.06 -0.10 -0.26 -0.36 -0.24 -0.20 -0.08 0.46 11 1 0.10 0.01 0.05 0.32 0.01 -0.13 -0.02 0.02 0.46 12 6 -0.01 0.01 0.04 -0.06 0.06 -0.04 0.02 -0.01 -0.02 13 6 0.02 0.01 0.00 -0.11 0.03 0.02 -0.01 -0.01 0.11 14 1 0.09 0.01 0.00 0.04 0.07 0.02 -0.05 -0.01 0.00 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 -- 940.1168 941.7890 1002.0323 Red. masses -- 1.4016 1.4225 1.8519 Frc consts -- 0.7299 0.7434 1.0955 IR Inten -- 64.7767 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 6 -0.04 0.02 -0.01 0.00 0.10 -0.04 -0.15 -0.03 -0.08 3 1 -0.05 0.02 -0.02 0.19 -0.10 0.19 0.03 0.02 -0.22 4 1 -0.06 0.02 0.00 -0.04 0.11 -0.01 0.38 -0.30 0.11 5 1 -0.06 0.02 0.00 0.04 -0.11 0.01 -0.38 0.30 -0.11 6 1 -0.05 0.02 -0.02 -0.19 0.10 -0.19 -0.03 -0.02 0.22 7 6 0.03 -0.02 -0.03 0.02 -0.02 0.03 0.02 -0.04 0.06 8 6 0.00 -0.01 0.12 0.06 -0.05 -0.02 0.06 0.01 0.00 9 1 -0.02 -0.02 0.01 -0.23 -0.03 -0.07 0.14 -0.04 0.21 10 1 0.21 0.09 -0.44 0.21 0.32 0.16 0.14 0.07 -0.15 11 1 0.04 -0.02 -0.47 -0.38 -0.03 0.06 -0.02 0.02 0.24 12 6 0.03 -0.02 -0.03 -0.02 0.02 -0.03 -0.02 0.04 -0.06 13 6 0.00 -0.01 0.12 -0.06 0.05 0.02 -0.06 -0.01 0.00 14 1 -0.02 -0.02 0.01 0.23 0.03 0.07 -0.14 0.04 -0.21 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 -- 1033.7543 1035.9768 1042.7205 Red. masses -- 2.5061 1.0877 1.3182 Frc consts -- 1.5779 0.6878 0.8444 IR Inten -- 0.0000 19.7393 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 6 0.15 0.05 -0.20 0.01 0.00 0.01 0.00 0.00 0.07 3 1 -0.35 -0.04 0.11 -0.08 0.01 0.03 0.05 0.01 0.06 4 1 -0.15 -0.16 0.24 0.11 -0.05 -0.01 -0.03 0.09 -0.09 5 1 0.15 0.16 -0.24 0.11 -0.05 -0.01 0.03 -0.09 0.09 6 1 0.35 0.04 -0.11 -0.08 0.01 0.03 -0.05 -0.01 -0.06 7 6 -0.02 0.01 0.02 -0.02 0.02 0.05 0.02 0.01 -0.09 8 6 -0.03 0.02 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.01 9 1 -0.04 0.02 0.22 0.05 0.00 -0.54 -0.20 0.02 0.55 10 1 -0.03 -0.10 -0.25 -0.03 0.05 0.24 0.05 0.00 -0.18 11 1 0.02 0.02 0.27 0.02 -0.02 -0.34 -0.10 0.00 0.27 12 6 0.02 -0.01 -0.02 -0.02 0.02 0.05 -0.02 -0.01 0.09 13 6 0.03 -0.02 0.01 0.00 -0.01 0.00 0.01 0.00 -0.01 14 1 0.04 -0.02 -0.22 0.05 0.00 -0.54 0.20 -0.02 -0.55 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 -- 1067.9402 1203.2082 1250.9499 Red. masses -- 1.3468 2.0979 1.4167 Frc consts -- 0.9050 1.7894 1.3062 IR Inten -- 9.5812 0.0000 0.5904 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 6 -0.06 0.04 -0.02 0.02 -0.15 -0.01 -0.03 0.07 0.02 3 1 0.27 0.00 -0.13 -0.24 0.15 -0.27 -0.42 0.10 -0.04 4 1 -0.30 0.06 0.04 -0.07 -0.14 0.12 0.45 -0.11 -0.07 5 1 -0.30 0.06 0.04 0.07 0.14 -0.12 0.45 -0.11 -0.07 6 1 0.27 0.00 -0.13 0.24 -0.15 0.27 -0.42 0.10 -0.04 7 6 0.02 -0.07 0.04 -0.06 0.13 -0.02 0.06 -0.08 -0.02 8 6 -0.01 0.05 -0.01 0.05 -0.05 0.01 -0.04 0.03 -0.01 9 1 0.40 -0.07 -0.08 -0.29 0.12 -0.07 0.07 -0.08 0.07 10 1 -0.13 -0.17 0.01 0.18 0.21 0.04 -0.13 -0.14 0.01 11 1 0.29 0.04 -0.01 -0.26 -0.04 -0.07 0.14 0.02 0.02 12 6 0.02 -0.07 0.04 0.06 -0.13 0.02 0.06 -0.08 -0.02 13 6 -0.01 0.05 -0.01 -0.05 0.05 -0.01 -0.04 0.03 -0.01 14 1 0.40 -0.07 -0.08 0.29 -0.12 0.07 0.07 -0.08 0.07 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 -- 1288.8350 1323.0259 1339.0651 Red. masses -- 1.2805 1.1077 1.2604 Frc consts -- 1.2532 1.1424 1.3316 IR Inten -- 6.4707 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 6 -0.08 0.00 0.04 -0.03 -0.02 -0.03 -0.01 -0.04 -0.02 3 1 0.45 -0.06 -0.13 0.35 -0.02 -0.15 0.22 0.01 -0.14 4 1 0.44 -0.04 -0.11 -0.45 -0.02 0.20 -0.18 -0.03 0.11 5 1 0.44 -0.04 -0.11 0.45 0.02 -0.20 0.18 0.03 -0.11 6 1 0.45 -0.06 -0.13 -0.35 0.02 0.15 -0.22 -0.01 0.14 7 6 -0.02 0.03 -0.04 0.02 0.01 -0.01 0.02 -0.06 0.00 8 6 0.01 -0.03 0.01 -0.02 -0.03 0.00 0.01 0.07 0.00 9 1 0.18 0.03 0.07 0.26 0.02 0.10 -0.53 -0.08 -0.13 10 1 0.06 0.08 0.06 -0.04 -0.06 0.00 -0.03 -0.02 -0.01 11 1 -0.07 -0.02 -0.04 -0.14 -0.03 -0.04 0.25 0.06 0.07 12 6 -0.02 0.03 -0.04 -0.02 -0.01 0.01 -0.02 0.06 0.00 13 6 0.01 -0.03 0.01 0.02 0.03 0.00 -0.01 -0.07 0.00 14 1 0.18 0.03 0.07 -0.26 -0.02 -0.10 0.53 0.08 0.13 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 -- 1343.1383 1384.1026 1473.7066 Red. masses -- 1.2400 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 6 0.03 0.02 -0.01 -0.12 0.03 0.02 0.03 0.01 -0.01 3 1 -0.21 0.05 0.02 -0.45 0.04 0.21 0.09 -0.02 -0.19 4 1 -0.07 0.01 0.03 -0.41 0.01 0.14 -0.01 0.17 -0.06 5 1 -0.07 0.01 0.03 0.41 -0.01 -0.14 0.01 -0.17 0.06 6 1 -0.21 0.05 0.02 0.45 -0.04 -0.21 -0.09 0.02 0.19 7 6 0.01 0.06 0.01 -0.01 -0.02 -0.02 -0.07 -0.01 -0.02 8 6 -0.03 -0.07 -0.01 0.01 0.01 0.00 -0.01 -0.02 0.00 9 1 0.55 0.07 0.15 0.00 -0.02 -0.01 0.17 -0.01 0.06 10 1 -0.03 -0.06 -0.02 0.07 0.11 0.04 0.22 0.41 0.05 11 1 -0.30 -0.07 -0.07 0.14 0.01 0.01 0.39 -0.02 0.11 12 6 0.01 0.06 0.01 0.01 0.02 0.02 0.07 0.01 0.02 13 6 -0.03 -0.07 -0.01 -0.01 -0.01 0.00 0.01 0.02 0.00 14 1 0.55 0.07 0.15 0.00 0.02 0.01 -0.17 0.01 -0.06 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 -- 1476.2194 1508.5610 1523.2113 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 6 -0.03 -0.01 0.01 0.03 -0.04 0.04 0.02 -0.04 0.05 3 1 0.08 -0.02 -0.10 0.20 0.03 0.44 -0.16 -0.03 -0.46 4 1 -0.01 0.11 -0.04 0.02 -0.46 0.13 0.00 0.47 -0.13 5 1 -0.01 0.11 -0.04 -0.02 0.46 -0.13 0.00 0.47 -0.13 6 1 0.08 -0.02 -0.10 -0.20 -0.03 -0.44 -0.16 -0.03 -0.46 7 6 0.07 0.01 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 8 6 0.02 0.03 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 9 1 -0.20 0.01 -0.06 0.05 0.00 0.00 0.02 0.00 -0.02 10 1 -0.23 -0.43 -0.05 0.06 0.13 0.02 0.04 0.08 0.01 11 1 -0.41 0.02 -0.11 0.12 -0.01 0.02 0.08 -0.01 0.01 12 6 0.07 0.01 0.02 0.02 0.00 0.00 -0.01 0.00 0.00 13 6 0.02 0.03 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 14 1 -0.20 0.01 -0.06 -0.05 0.00 0.00 0.02 0.00 -0.02 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 -- 1730.9551 1734.2477 3021.6943 Red. masses -- 4.4551 4.5027 1.0619 Frc consts -- 7.8647 7.9789 5.7125 IR Inten -- 0.0000 18.1428 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 6 0.04 0.01 0.01 -0.05 -0.01 -0.01 0.01 -0.01 0.05 3 1 0.11 -0.01 0.02 0.13 -0.02 0.02 -0.04 -0.32 0.00 4 1 -0.10 0.03 0.00 -0.07 0.03 -0.01 0.18 0.21 0.57 5 1 0.10 -0.03 0.00 -0.07 0.03 -0.01 -0.18 -0.21 -0.57 6 1 -0.11 0.01 -0.02 0.13 -0.02 0.02 0.04 0.32 0.00 7 6 -0.26 -0.11 -0.07 0.27 0.11 0.07 0.00 0.00 0.00 8 6 0.22 0.12 0.06 -0.22 -0.12 -0.06 0.00 0.00 0.00 9 1 0.25 -0.13 0.07 -0.26 0.12 -0.07 0.00 0.02 0.00 10 1 0.02 -0.32 0.02 -0.03 0.32 -0.02 0.00 0.00 0.00 11 1 -0.31 0.17 -0.09 0.30 -0.17 0.08 0.00 -0.01 0.00 12 6 0.26 0.11 0.07 0.27 0.11 0.07 0.00 0.00 0.00 13 6 -0.22 -0.12 -0.06 -0.22 -0.12 -0.06 0.00 0.00 0.00 14 1 -0.25 0.13 -0.07 -0.26 0.12 -0.07 0.00 -0.02 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 -- 3031.3295 3060.2984 3080.3248 Red. masses -- 1.0613 1.0982 1.1025 Frc consts -- 5.7458 6.0599 6.1635 IR Inten -- 53.6393 0.0000 35.8443 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 6 -0.01 0.02 -0.05 -0.01 -0.06 -0.02 -0.01 -0.06 -0.03 3 1 -0.04 -0.38 0.01 -0.06 -0.63 0.03 0.06 0.58 -0.03 4 1 0.17 0.19 0.54 -0.09 -0.09 -0.28 0.10 0.11 0.34 5 1 0.17 0.19 0.54 0.09 0.09 0.28 0.10 0.11 0.34 6 1 -0.04 -0.38 0.01 0.06 0.63 -0.03 0.06 0.58 -0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 11 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.00 0.00 0.05 0.00 0.00 -0.12 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 -- 3135.9275 3136.9856 3155.4744 Red. masses -- 1.0834 1.0834 1.0662 Frc consts -- 6.2773 6.2814 6.2551 IR Inten -- 0.0000 56.0508 14.7164 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 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 1 0.00 -0.04 0.00 0.01 0.10 -0.01 0.00 -0.01 0.00 4 1 -0.01 -0.01 -0.03 0.02 0.01 0.05 -0.01 0.00 -0.01 5 1 0.01 0.01 0.03 0.02 0.01 0.05 -0.01 0.00 -0.01 6 1 0.00 0.04 0.00 0.01 0.10 -0.01 0.00 -0.01 0.00 7 6 0.00 -0.06 0.00 0.00 -0.06 0.00 0.01 0.02 0.00 8 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.03 -0.01 9 1 -0.01 0.67 -0.02 -0.01 0.67 -0.02 0.00 -0.16 0.00 10 1 0.14 -0.08 0.04 0.14 -0.08 0.04 0.34 -0.20 0.10 11 1 0.00 0.10 0.00 0.00 0.09 0.00 0.01 0.55 -0.01 12 6 0.00 0.06 0.00 0.00 -0.06 0.00 0.01 0.02 0.00 13 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.03 -0.01 14 1 0.01 -0.67 0.02 -0.01 0.67 -0.02 0.00 -0.16 0.00 15 1 -0.14 0.08 -0.04 0.14 -0.08 0.04 0.34 -0.20 0.10 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 -- 3155.7334 3233.8883 3233.9152 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2577 6.8734 6.8736 IR Inten -- 0.0000 0.0000 45.4834 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 0.00 0.01 0.00 0.00 -0.01 0.00 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 0.00 -0.01 0.00 0.00 -0.01 0.00 7 6 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 8 6 0.03 0.03 0.01 -0.04 0.06 -0.01 -0.04 0.06 -0.01 9 1 0.00 0.17 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 10 1 -0.34 0.20 -0.09 0.47 -0.26 0.13 0.47 -0.26 0.13 11 1 -0.01 -0.55 0.01 -0.02 -0.43 0.01 -0.02 -0.43 0.01 12 6 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 13 6 -0.03 -0.03 -0.01 0.04 -0.06 0.01 -0.04 0.06 -0.01 14 1 0.00 -0.17 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 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 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 -- 110.920491351.948061372.90327 X 0.99999 -0.00038 0.00537 Y 0.00006 0.99827 0.05882 Z -0.00539 -0.05882 0.99825 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78086 0.06407 0.06309 Rotational constants (GHZ): 16.27059 1.33492 1.31454 Zero-point vibrational energy 374109.7 (Joules/Mol) 89.41437 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 104.61 115.30 172.66 316.18 501.91 (Kelvin) 567.29 664.25 900.19 963.12 1133.46 1349.84 1350.52 1352.62 1355.02 1441.70 1487.34 1490.54 1500.24 1536.53 1731.15 1799.84 1854.34 1903.54 1926.61 1932.47 1991.41 2120.33 2123.95 2170.48 2191.56 2490.46 2495.19 4347.54 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= 0.149847 Thermal correction to Enthalpy= 0.150791 Thermal correction to Gibbs Free Energy= 0.110881 Sum of electronic and zero-point Energies= -234.469212 Sum of electronic and thermal Energies= -234.461856 Sum of electronic and thermal Enthalpies= -234.460912 Sum of electronic and thermal Free Energies= -234.500822 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.030 25.466 83.998 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.253 19.505 18.045 Vibration 1 0.599 1.967 4.079 Vibration 2 0.600 1.963 3.888 Vibration 3 0.609 1.933 3.100 Vibration 4 0.647 1.811 1.961 Vibration 5 0.726 1.578 1.171 Vibration 6 0.761 1.482 0.984 Vibration 7 0.819 1.335 0.761 Q Log10(Q) Ln(Q) Total Bot 0.996277D-51 -51.001620 -117.435570 Total V=0 0.346330D+15 14.539490 33.478413 Vib (Bot) 0.209860D-63 -63.678070 -146.624174 Vib (Bot) 1 0.283552D+01 0.452632 1.042224 Vib (Bot) 2 0.256982D+01 0.409903 0.943836 Vib (Bot) 3 0.170292D+01 0.231194 0.532344 Vib (Bot) 4 0.900189D+00 -0.045666 -0.105150 Vib (Bot) 5 0.529278D+00 -0.276316 -0.636241 Vib (Bot) 6 0.453932D+00 -0.343010 -0.789809 Vib (Bot) 7 0.367902D+00 -0.434268 -0.999938 Vib (V=0) 0.729525D+02 1.863040 4.289809 Vib (V=0) 1 0.337926D+01 0.528822 1.217658 Vib (V=0) 2 0.311801D+01 0.493878 1.137195 Vib (V=0) 3 0.227480D+01 0.356944 0.821894 Vib (V=0) 4 0.152973D+01 0.184614 0.425090 Vib (V=0) 5 0.122810D+01 0.089235 0.205472 Vib (V=0) 6 0.117532D+01 0.070155 0.161538 Vib (V=0) 7 0.112077D+01 0.049515 0.114014 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162425D+06 5.210652 11.997970 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012770 -0.000014997 0.000035997 2 6 -0.000012770 0.000014997 -0.000035997 3 1 -0.000001186 0.000003940 -0.000008701 4 1 0.000008712 -0.000003615 -0.000002334 5 1 -0.000008712 0.000003615 0.000002334 6 1 0.000001186 -0.000003940 0.000008701 7 6 0.000017784 0.000006761 0.000026772 8 6 -0.000012912 -0.000014578 0.000006306 9 1 -0.000007821 -0.000002596 -0.000016073 10 1 0.000008925 0.000006716 -0.000009652 11 1 0.000002674 0.000005539 -0.000005344 12 6 -0.000017784 -0.000006761 -0.000026772 13 6 0.000012912 0.000014578 -0.000006306 14 1 0.000007821 0.000002596 0.000016073 15 1 -0.000008925 -0.000006716 0.000009652 16 1 -0.000002674 -0.000005539 0.000005344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035997 RMS 0.000012876 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 --- 0.81594 0.82359 0.84113 0.95197 0.96773 Eigenvalues --- 1.48125 1.48145 Angle between quadratic step and forces= 59.76 degrees. ClnCor: largest displacement from symmetrization is 5.86D-12 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 -0.33683 -0.00001 0.00000 0.00002 0.00003 -0.33680 Z1 0.95331 0.00004 0.00000 0.00008 0.00007 0.95338 X2 1.05711 -0.00001 0.00000 -0.00004 -0.00003 1.05708 Y2 0.33683 0.00001 0.00000 -0.00002 -0.00003 0.33680 Z2 -0.95331 -0.00004 0.00000 -0.00008 -0.00007 -0.95338 X3 -1.26270 0.00000 0.00000 -0.00002 -0.00004 -1.26273 Y3 -2.39844 0.00000 0.00000 0.00005 0.00005 -2.39839 Z3 1.06520 -0.00001 0.00000 0.00001 0.00000 1.06520 X4 -0.46035 0.00001 0.00000 0.00017 0.00014 -0.46021 Y4 0.30554 0.00000 0.00000 0.00008 0.00009 0.30563 Z4 2.83746 0.00000 0.00000 0.00000 0.00000 2.83746 X5 0.46035 -0.00001 0.00000 -0.00017 -0.00014 0.46021 Y5 -0.30554 0.00000 0.00000 -0.00008 -0.00009 -0.30563 Z5 -2.83746 0.00000 0.00000 0.00000 0.00000 -2.83746 X6 1.26270 0.00000 0.00000 0.00002 0.00004 1.26273 Y6 2.39844 0.00000 0.00000 -0.00005 -0.00005 2.39839 Z6 -1.06520 0.00001 0.00000 -0.00001 0.00000 -1.06520 X7 3.55482 0.00002 0.00000 -0.00004 -0.00004 3.55478 Y7 -0.84210 0.00001 0.00000 -0.00006 -0.00007 -0.84217 Z7 -0.28141 0.00003 0.00000 0.00010 0.00014 -0.28127 X8 5.66554 -0.00001 0.00000 -0.00009 -0.00009 5.66545 Y8 0.42567 -0.00001 0.00000 -0.00003 -0.00005 0.42562 Z8 0.25517 0.00001 0.00000 0.00014 0.00019 0.25536 X9 3.58387 -0.00001 0.00000 -0.00014 -0.00014 3.58373 Y9 -2.90427 0.00000 0.00000 -0.00008 -0.00009 -2.90436 Z9 -0.21864 -0.00002 0.00000 -0.00026 -0.00022 -0.21886 X10 7.41416 0.00001 0.00000 0.00011 0.00011 7.41426 Y10 -0.53578 0.00001 0.00000 0.00020 0.00017 -0.53561 Z10 0.74116 -0.00001 0.00000 -0.00011 -0.00004 0.74112 X11 5.72824 0.00000 0.00000 -0.00017 -0.00017 5.72808 Y11 2.48141 0.00001 0.00000 -0.00001 -0.00003 2.48138 Z11 0.22073 -0.00001 0.00000 -0.00004 0.00001 0.22074 X12 -3.55482 -0.00002 0.00000 0.00004 0.00004 -3.55478 Y12 0.84210 -0.00001 0.00000 0.00006 0.00007 0.84217 Z12 0.28141 -0.00003 0.00000 -0.00010 -0.00014 0.28127 X13 -5.66554 0.00001 0.00000 0.00009 0.00009 -5.66545 Y13 -0.42567 0.00001 0.00000 0.00003 0.00005 -0.42562 Z13 -0.25517 -0.00001 0.00000 -0.00014 -0.00019 -0.25536 X14 -3.58387 0.00001 0.00000 0.00014 0.00014 -3.58373 Y14 2.90427 0.00000 0.00000 0.00008 0.00009 2.90436 Z14 0.21864 0.00002 0.00000 0.00026 0.00022 0.21886 X15 -7.41416 -0.00001 0.00000 -0.00011 -0.00011 -7.41426 Y15 0.53578 -0.00001 0.00000 -0.00020 -0.00017 0.53561 Z15 -0.74116 0.00001 0.00000 0.00011 0.00004 -0.74112 X16 -5.72824 0.00000 0.00000 0.00017 0.00017 -5.72808 Y16 -2.48141 -0.00001 0.00000 0.00001 0.00003 -2.48138 Z16 -0.22073 0.00001 0.00000 0.00004 -0.00001 -0.22074 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000222 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in Energy=-1.478657D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP85|Freq|RB3LYP|6-31G(d)|C6H10|SL4911|25- Nov-2013|0||# freq b3lyp/6-31g(d) geom=connectivity||Anti_2_DFT_freq|| 0,1|C,-0.559398,-0.178244,0.50447|C,0.559398,0.178244,-0.50447|H,-0.66 819,-1.269202,0.56368|H,-0.243606,0.161687,1.50152|H,0.243606,-0.16168 7,-1.50152|H,0.66819,1.269202,-0.56368|C,1.881128,-0.445619,-0.148916| C,2.998072,0.225257,0.135031|H,1.896504,-1.536871,-0.115699|H,3.923404 ,-0.283523,0.392206|H,3.031256,1.313105,0.116807|C,-1.881128,0.445619, 0.148916|C,-2.998072,-0.225257,-0.135031|H,-1.896504,1.536871,0.115699 |H,-3.923404,0.283523,-0.392206|H,-3.031256,-1.313105,-0.116807||Versi on=EM64W-G09RevD.01|State=1-AG|HF=-234.6117027|RMSD=2.191e-009|RMSF=1. 288e-005|ZeroPoint=0.1424909|Thermal=0.1498469|Dipole=0.,0.,0.|DipoleD eriv=0.0174816,0.0075938,-0.0149877,0.0659122,0.1220243,0.0181163,-0.0 737425,0.0239311,0.1715962,0.0174816,0.0075938,-0.0149877,0.0659122,0. 1220243,0.0181163,-0.0737425,0.0239311,0.1715962,-0.0008272,-0.0195972 ,0.0150877,0.0039493,-0.1535386,0.0378199,0.0119721,0.0010735,0.030811 6,-0.0419498,-0.0187406,-0.064707,0.0203611,0.0367338,-0.0546418,-0.04 35839,-0.0390646,-0.1260606,-0.0419499,-0.0187406,-0.064707,0.0203611, 0.0367338,-0.0546418,-0.0435839,-0.0390646,-0.1260606,-0.0008272,-0.01 95972,0.0150877,0.0039493,-0.1535386,0.0378199,0.0119721,0.0010735,0.0 308116,0.208958,0.0208283,0.0979653,-0.1472281,0.1397864,-0.0021802,0. 1994838,-0.0042892,-0.138954,-0.1427777,-0.0568654,0.0688293,-0.019308 ,0.1028148,-0.0333995,0.0471086,-0.022377,-0.2806288,0.004088,-0.01227 92,-0.0238265,0.0237186,-0.1413458,0.0074916,-0.0440845,0.0125754,0.09 64261,-0.0926307,0.0461275,-0.0547423,0.0671153,0.007607,0.0228288,-0. 079115,0.0142049,0.1265607,0.047658,0.0329328,-0.0236187,-0.0145205,-0 .1140819,0.0039649,-0.0180385,0.013946,0.1202488,0.208958,0.0208283,0. 0979653,-0.1472281,0.1397864,-0.0021801,0.1994838,-0.0042892,-0.138954 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Kearns Job cpu time: 0 days 0 hours 2 minutes 22.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 25 16:25:35 2013.