Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2180. 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\ams111\Year 3\PC\CopeRearrangement\ams_anti2_631gd_freq.ch k 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; ------------------------- Anti2 Hexadiene Frequency ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.50657 0.57358 -0.11713 C 0.50657 -0.57358 0.11713 H -1.28829 0.50367 0.65312 H -1.00504 0.43278 -1.08523 H 1.28829 -0.50367 -0.65312 H 1.00504 -0.43278 1.08523 C -0.13585 -1.93284 0.06859 C -0.17179 -2.80481 1.07684 H -0.61501 -2.19683 -0.87634 H -0.65879 -3.77181 0.98203 H 0.29005 -2.58624 2.03798 C 0.13585 1.93284 -0.06859 C 0.17179 2.80481 -1.07684 H 0.61501 2.19683 0.87634 H 0.65879 3.77181 -0.98203 H -0.29005 2.58624 -2.03798 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 -0.506567 0.573577 -0.117128 2 6 0 0.506567 -0.573577 0.117128 3 1 0 -1.288286 0.503671 0.653124 4 1 0 -1.005044 0.432778 -1.085227 5 1 0 1.288286 -0.503671 -0.653124 6 1 0 1.005044 -0.432778 1.085227 7 6 0 -0.135852 -1.932841 0.068591 8 6 0 -0.171788 -2.804811 1.076844 9 1 0 -0.615013 -2.196833 -0.876342 10 1 0 -0.658795 -3.771809 0.982034 11 1 0 0.290046 -2.586238 2.037982 12 6 0 0.135852 1.932841 -0.068591 13 6 0 0.171788 2.804811 -1.076844 14 1 0 0.615013 2.196833 0.876342 15 1 0 0.658795 3.771809 -0.982034 16 1 0 -0.290046 2.586238 -2.037982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548316 0.000000 3 H 1.099663 2.160846 0.000000 4 H 1.097961 2.177930 1.762701 0.000000 5 H 2.160846 1.099663 3.059371 2.514561 0.000000 6 H 2.177930 1.097961 2.514561 3.082290 1.762701 7 C 2.540483 1.504213 2.757966 2.771813 2.142794 8 C 3.598771 2.521829 3.517408 3.981312 3.227979 9 H 2.874602 2.209045 3.175734 2.666573 2.557180 10 H 4.484832 3.512096 4.334072 4.698086 4.140724 11 H 3.906857 2.790585 3.735841 4.532787 3.546213 12 C 1.504213 2.540483 2.142794 2.141350 2.757966 13 C 2.521829 3.598771 3.227979 2.647932 3.517408 14 H 2.209045 2.874602 2.557180 3.095840 3.175734 15 H 3.512096 4.484832 4.140724 3.732042 4.334072 16 H 2.790585 3.906857 3.546213 2.460966 3.735841 6 7 8 9 10 6 H 0.000000 7 C 2.141350 0.000000 8 C 2.647932 1.333491 0.000000 9 H 3.095840 1.091872 2.093088 0.000000 10 H 3.732042 2.118880 1.086854 2.436396 0.000000 11 H 2.460966 2.118212 1.088509 3.076370 1.849569 12 C 2.771813 3.877646 4.883852 4.274396 5.854768 13 C 3.981312 4.883852 6.018660 5.067119 6.941237 14 H 2.666573 4.274396 5.067119 4.887654 6.103970 15 H 4.698086 5.854768 6.941237 6.103970 7.905681 16 H 4.532787 4.988337 6.227322 4.932827 7.048492 11 12 13 14 15 11 H 0.000000 12 C 4.988337 0.000000 13 C 6.227322 1.333491 0.000000 14 H 4.932827 1.091872 2.093088 0.000000 15 H 7.048492 2.118880 1.086854 2.436396 0.000000 16 H 6.610938 2.118212 1.088509 3.076370 1.849569 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 -0.506567 0.573577 -0.117128 2 6 0 0.506567 -0.573577 0.117128 3 1 0 -1.288286 0.503671 0.653124 4 1 0 -1.005044 0.432778 -1.085227 5 1 0 1.288286 -0.503671 -0.653124 6 1 0 1.005044 -0.432778 1.085227 7 6 0 -0.135852 -1.932841 0.068591 8 6 0 -0.171788 -2.804811 1.076844 9 1 0 -0.615013 -2.196833 -0.876342 10 1 0 -0.658795 -3.771809 0.982034 11 1 0 0.290046 -2.586238 2.037982 12 6 0 0.135852 1.932841 -0.068591 13 6 0 0.171788 2.804811 -1.076844 14 1 0 0.615013 2.196833 0.876342 15 1 0 0.658795 3.771809 -0.982034 16 1 0 -0.290046 2.586238 -2.037982 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2616747 1.3350439 1.3147729 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 211.4888536100 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) = -234.611706863 A.U. after 13 cycles NFock= 13 Conv=0.40D-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= 5.87D+01 4.66D+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= 7.40D+00 6.64D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 2.90D-01 9.78D-02. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 1.81D-03 7.07D-03. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 4.88D-06 2.47D-04. 20 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 5.36D-09 8.71D-06. 5 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 6.79D-12 2.96D-07. 2 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 8.57D-15 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 162 with 27 vectors. Isotropic polarizability for W= 0.000000 63.30 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 -- -10.18736 -10.18722 -10.18698 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80861 -0.76792 -0.70913 -0.63053 Alpha occ. eigenvalues -- -0.55578 -0.54728 -0.47488 -0.45807 -0.43917 Alpha occ. eigenvalues -- -0.40095 -0.39957 -0.38019 -0.35061 -0.33827 Alpha occ. eigenvalues -- -0.32901 -0.25912 -0.24663 Alpha virt. eigenvalues -- 0.01990 0.02746 0.10991 0.11372 0.12812 Alpha virt. eigenvalues -- 0.14705 0.15085 0.15800 0.18784 0.18833 Alpha virt. eigenvalues -- 0.19129 0.20587 0.24354 0.29684 0.31245 Alpha virt. eigenvalues -- 0.37520 0.37744 0.48799 0.51637 0.53028 Alpha virt. eigenvalues -- 0.53176 0.54845 0.58038 0.60571 0.60744 Alpha virt. eigenvalues -- 0.65077 0.66976 0.67847 0.68784 0.70375 Alpha virt. eigenvalues -- 0.74650 0.76305 0.79363 0.83501 0.84900 Alpha virt. eigenvalues -- 0.86691 0.87558 0.90042 0.90133 0.93154 Alpha virt. eigenvalues -- 0.93344 0.95916 0.96567 0.99383 1.10451 Alpha virt. eigenvalues -- 1.17517 1.18904 1.30487 1.30994 1.33714 Alpha virt. eigenvalues -- 1.37824 1.47354 1.48765 1.60888 1.62146 Alpha virt. eigenvalues -- 1.67733 1.71137 1.75440 1.85517 1.90198 Alpha virt. eigenvalues -- 1.91182 1.94108 1.98943 1.99926 2.01692 Alpha virt. eigenvalues -- 2.08906 2.13620 2.20156 2.23360 2.25361 Alpha virt. eigenvalues -- 2.34913 2.35726 2.41820 2.46373 2.51892 Alpha virt. eigenvalues -- 2.59873 2.61754 2.78428 2.78816 2.85147 Alpha virt. eigenvalues -- 2.93628 4.10562 4.12839 4.18603 4.32187 Alpha virt. eigenvalues -- 4.39397 4.51475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054618 0.351928 0.363109 0.367790 -0.043988 -0.038448 2 C 0.351928 5.054618 -0.043988 -0.038448 0.363109 0.367790 3 H 0.363109 -0.043988 0.596235 -0.035503 0.006299 -0.004589 4 H 0.367790 -0.038448 -0.035503 0.597665 -0.004589 0.005351 5 H -0.043988 0.363109 0.006299 -0.004589 0.596235 -0.035503 6 H -0.038448 0.367790 -0.004589 0.005351 -0.035503 0.597665 7 C -0.041078 0.388327 0.000498 -0.002058 -0.032364 -0.037894 8 C -0.001613 -0.032370 0.001662 0.000082 0.000841 -0.006768 9 H -0.002102 -0.056883 -0.000168 0.004039 -0.001975 0.005398 10 H -0.000102 0.004903 -0.000051 0.000005 -0.000207 0.000054 11 H 0.000191 -0.012391 0.000066 0.000020 0.000153 0.007074 12 C 0.388327 -0.041078 -0.032364 -0.037894 0.000498 -0.002058 13 C -0.032370 -0.001613 0.000841 -0.006768 0.001662 0.000082 14 H -0.056883 -0.002102 -0.001975 0.005398 -0.000168 0.004039 15 H 0.004903 -0.000102 -0.000207 0.000054 -0.000051 0.000005 16 H -0.012391 0.000191 0.000153 0.007074 0.000066 0.000020 7 8 9 10 11 12 1 C -0.041078 -0.001613 -0.002102 -0.000102 0.000191 0.388327 2 C 0.388327 -0.032370 -0.056883 0.004903 -0.012391 -0.041078 3 H 0.000498 0.001662 -0.000168 -0.000051 0.000066 -0.032364 4 H -0.002058 0.000082 0.004039 0.000005 0.000020 -0.037894 5 H -0.032364 0.000841 -0.001975 -0.000207 0.000153 0.000498 6 H -0.037894 -0.006768 0.005398 0.000054 0.007074 -0.002058 7 C 4.770378 0.685021 0.367106 -0.024692 -0.035278 0.003965 8 C 0.685021 5.006965 -0.047492 0.365371 0.368729 -0.000044 9 H 0.367106 -0.047492 0.610166 -0.008208 0.006120 0.000029 10 H -0.024692 0.365371 -0.008208 0.568461 -0.043782 0.000002 11 H -0.035278 0.368729 0.006120 -0.043782 0.574897 -0.000008 12 C 0.003965 -0.000044 0.000029 0.000002 -0.000008 4.770378 13 C -0.000044 -0.000001 0.000000 0.000000 0.000000 0.685021 14 H 0.000029 0.000000 0.000006 0.000000 0.000000 0.367106 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024692 16 H -0.000008 0.000000 0.000000 0.000000 0.000000 -0.035278 13 14 15 16 1 C -0.032370 -0.056883 0.004903 -0.012391 2 C -0.001613 -0.002102 -0.000102 0.000191 3 H 0.000841 -0.001975 -0.000207 0.000153 4 H -0.006768 0.005398 0.000054 0.007074 5 H 0.001662 -0.000168 -0.000051 0.000066 6 H 0.000082 0.004039 0.000005 0.000020 7 C -0.000044 0.000029 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 0.685021 0.367106 -0.024692 -0.035278 13 C 5.006965 -0.047492 0.365371 0.368729 14 H -0.047492 0.610166 -0.008208 0.006120 15 H 0.365371 -0.008208 0.568461 -0.043782 16 H 0.368729 0.006120 -0.043782 0.574897 Mulliken charges: 1 1 C -0.301891 2 C -0.301891 3 H 0.149984 4 H 0.137781 5 H 0.149984 6 H 0.137781 7 C -0.041911 8 C -0.340382 9 H 0.123964 10 H 0.138247 11 H 0.134208 12 C -0.041911 13 C -0.340382 14 H 0.123964 15 H 0.138247 16 H 0.134208 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014126 2 C -0.014126 7 C 0.082053 8 C -0.067927 12 C 0.082053 13 C -0.067927 APT charges: 1 1 C 0.103609 2 C 0.103609 3 H -0.043705 4 H -0.041157 5 H -0.043705 6 H -0.041157 7 C 0.069988 8 C -0.106859 9 H -0.013654 10 H 0.013828 11 H 0.017949 12 C 0.069988 13 C -0.106859 14 H -0.013654 15 H 0.013828 16 H 0.017949 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.018748 2 C 0.018748 7 C 0.056334 8 C -0.075082 12 C 0.056334 13 C -0.075082 Electronic spatial extent (au): = 926.0968 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= -39.7296 YY= -38.5901 ZZ= -36.3980 XY= 1.5787 XZ= 1.3313 YZ= 0.1221 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4903 YY= -0.3509 ZZ= 1.8412 XY= 1.5787 XZ= 1.3313 YZ= 0.1221 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= -94.1475 YYYY= -976.6854 ZZZZ= -171.2228 XXXY= -24.7655 XXXZ= 1.2659 YYYX= 15.2045 YYYZ= 119.5673 ZZZX= 6.5454 ZZZY= 126.3975 XXYY= -192.1905 XXZZ= -45.5002 YYZZ= -188.8829 XXYZ= 48.4169 YYXZ= 2.1365 ZZXY= -11.3302 N-N= 2.114888536100D+02 E-N=-9.649443645957D+02 KE= 2.322230068592D+02 Symmetry AG KE= 1.176802384354D+02 Symmetry AU KE= 1.145427684238D+02 Exact polarizability: 41.128 9.132 83.360 4.243 -19.848 65.406 Approx polarizability: 57.202 11.296 100.858 5.814 -29.295 101.043 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 --- -23.2792 -6.7528 0.0005 0.0007 0.0012 2.7446 Low frequencies --- 72.6092 79.0575 121.6502 Diagonal vibrational polarizability: 3.1034565 2.0402017 1.2216670 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 -- 72.6092 79.0575 121.6285 Red. masses -- 2.7420 2.6367 2.4744 Frc consts -- 0.0085 0.0097 0.0216 IR Inten -- 0.0239 0.1142 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.05 -0.04 0.03 0.04 0.18 -0.06 -0.02 0.13 2 6 0.12 -0.05 -0.04 0.03 0.04 0.18 0.06 0.02 -0.13 3 1 0.13 -0.07 -0.03 0.10 0.12 0.26 0.09 -0.12 0.27 4 1 0.10 -0.05 -0.04 -0.06 -0.05 0.24 -0.22 0.01 0.21 5 1 0.13 -0.07 -0.03 0.10 0.12 0.26 -0.09 0.12 -0.27 6 1 0.10 -0.05 -0.04 -0.06 -0.05 0.24 0.22 -0.01 -0.21 7 6 0.09 -0.04 -0.03 0.05 0.04 -0.04 0.10 0.00 -0.09 8 6 -0.19 0.09 0.07 -0.08 -0.08 -0.14 -0.07 0.14 0.02 9 1 0.28 -0.13 -0.10 0.18 0.14 -0.13 0.24 -0.11 -0.13 10 1 -0.23 0.11 0.09 -0.06 -0.07 -0.33 -0.08 0.14 0.08 11 1 -0.39 0.18 0.15 -0.21 -0.19 -0.06 -0.22 0.27 0.06 12 6 0.09 -0.04 -0.03 0.05 0.04 -0.04 -0.10 0.00 0.09 13 6 -0.19 0.09 0.07 -0.08 -0.08 -0.14 0.07 -0.14 -0.02 14 1 0.28 -0.13 -0.10 0.18 0.14 -0.13 -0.24 0.11 0.13 15 1 -0.23 0.11 0.09 -0.06 -0.07 -0.33 0.08 -0.14 -0.08 16 1 -0.39 0.18 0.15 -0.21 -0.19 -0.06 0.22 -0.27 -0.06 4 5 6 AU AG AG Frequencies -- 219.2078 348.2082 394.5231 Red. masses -- 1.7717 2.4871 1.9831 Frc consts -- 0.0502 0.1777 0.1819 IR Inten -- 0.1633 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.04 -0.01 -0.04 -0.08 -0.05 -0.09 -0.06 0.02 2 6 0.14 -0.04 -0.01 0.04 0.08 0.05 0.09 0.06 -0.02 3 1 0.09 -0.13 -0.07 -0.13 -0.15 -0.15 0.07 -0.04 0.18 4 1 0.20 -0.06 -0.04 0.10 -0.10 -0.12 -0.24 -0.19 0.12 5 1 0.09 -0.13 -0.07 0.13 0.15 0.15 -0.07 0.04 -0.18 6 1 0.20 -0.06 -0.04 -0.10 0.10 0.12 0.24 0.19 -0.12 7 6 -0.08 0.06 0.04 -0.02 0.17 -0.02 0.08 0.05 0.11 8 6 -0.05 -0.02 -0.02 0.02 0.15 -0.06 -0.06 -0.09 -0.01 9 1 -0.36 0.24 0.13 -0.24 0.33 0.04 -0.01 0.16 0.13 10 1 -0.28 0.10 -0.01 -0.15 0.23 0.02 -0.25 0.03 -0.22 11 1 0.21 -0.21 -0.11 0.25 0.06 -0.15 -0.04 -0.38 0.05 12 6 -0.08 0.06 0.04 0.02 -0.17 0.02 -0.08 -0.05 -0.11 13 6 -0.05 -0.02 -0.02 -0.02 -0.15 0.06 0.06 0.09 0.01 14 1 -0.36 0.24 0.13 0.24 -0.33 -0.04 0.01 -0.16 -0.13 15 1 -0.28 0.10 -0.01 0.15 -0.23 -0.02 0.25 -0.03 0.22 16 1 0.21 -0.21 -0.11 -0.25 -0.06 0.15 0.04 0.38 -0.05 7 8 9 AU AG AU Frequencies -- 461.8084 625.4699 669.1902 Red. masses -- 1.9601 1.5590 1.4846 Frc consts -- 0.2463 0.3594 0.3917 IR Inten -- 2.8992 0.0000 20.0977 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.09 -0.04 0.03 0.00 0.05 -0.03 0.01 2 6 0.02 -0.08 0.09 0.04 -0.03 0.00 0.05 -0.03 0.01 3 1 0.16 0.00 0.24 -0.14 -0.12 -0.11 -0.02 -0.21 -0.08 4 1 -0.16 -0.24 0.20 0.10 0.08 -0.08 0.18 -0.09 -0.05 5 1 0.16 0.00 0.24 0.14 0.12 0.11 -0.02 -0.21 -0.08 6 1 -0.16 -0.24 0.20 -0.10 -0.08 0.08 0.18 -0.09 -0.05 7 6 -0.06 -0.03 -0.11 0.08 -0.11 -0.05 -0.12 0.05 0.03 8 6 0.04 0.10 -0.01 -0.02 -0.03 0.03 0.02 0.01 -0.02 9 1 -0.14 0.02 -0.08 -0.23 0.00 0.07 0.18 -0.05 -0.09 10 1 0.02 0.08 0.27 -0.41 0.15 0.25 0.43 -0.19 -0.13 11 1 0.19 0.30 -0.14 0.28 -0.10 -0.10 -0.25 0.18 0.07 12 6 -0.06 -0.03 -0.11 -0.08 0.11 0.05 -0.12 0.05 0.03 13 6 0.04 0.10 -0.01 0.02 0.03 -0.03 0.02 0.01 -0.02 14 1 -0.14 0.02 -0.08 0.23 0.00 -0.07 0.18 -0.05 -0.09 15 1 0.02 0.08 0.27 0.41 -0.15 -0.25 0.43 -0.19 -0.13 16 1 0.19 0.30 -0.14 -0.28 0.10 0.10 -0.25 0.18 0.07 10 11 12 AU AU AG Frequencies -- 788.1503 938.5767 938.6205 Red. masses -- 1.2197 2.0125 1.3489 Frc consts -- 0.4464 1.0446 0.7002 IR Inten -- 4.0602 11.5955 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.08 0.07 0.13 0.00 0.03 0.01 0.01 2 6 -0.03 -0.01 0.08 0.07 0.13 0.00 -0.03 -0.01 -0.01 3 1 -0.39 0.10 -0.28 0.08 0.16 0.01 0.01 0.02 -0.01 4 1 0.42 -0.11 -0.14 0.07 0.17 -0.01 0.05 0.05 0.00 5 1 -0.39 0.10 -0.28 0.08 0.16 0.01 -0.01 -0.02 0.01 6 1 0.42 -0.11 -0.14 0.07 0.17 -0.01 -0.05 -0.05 0.00 7 6 0.03 -0.01 -0.03 -0.07 -0.06 -0.02 -0.02 0.02 0.01 8 6 0.00 0.01 -0.02 0.00 -0.12 -0.01 0.11 -0.03 -0.03 9 1 0.00 0.08 -0.04 -0.01 0.02 -0.08 0.00 -0.05 0.03 10 1 -0.06 0.03 0.09 -0.12 -0.11 0.48 -0.45 0.25 0.04 11 1 0.05 0.08 -0.06 -0.13 0.33 -0.04 -0.41 0.09 0.19 12 6 0.03 -0.01 -0.03 -0.07 -0.06 -0.02 0.02 -0.02 -0.01 13 6 0.00 0.01 -0.02 0.00 -0.12 -0.01 -0.11 0.03 0.03 14 1 0.00 0.08 -0.04 -0.01 0.02 -0.08 0.00 0.05 -0.03 15 1 -0.06 0.03 0.09 -0.12 -0.11 0.48 0.45 -0.25 -0.04 16 1 0.05 0.08 -0.06 -0.13 0.33 -0.04 0.41 -0.09 -0.19 13 14 15 AU AG AG Frequencies -- 940.1616 942.0284 1002.3116 Red. masses -- 1.4206 1.4223 1.8578 Frc consts -- 0.7398 0.7436 1.0997 IR Inten -- 61.8651 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.00 0.08 0.02 0.07 0.06 0.13 -0.10 2 6 -0.02 -0.04 0.00 -0.08 -0.02 -0.07 -0.06 -0.13 0.10 3 1 -0.02 -0.07 0.00 -0.05 -0.06 -0.08 0.24 0.42 0.11 4 1 -0.03 -0.06 0.01 0.22 0.17 -0.03 -0.21 0.06 0.06 5 1 -0.02 -0.07 0.00 0.05 0.06 0.08 -0.24 -0.42 -0.11 6 1 -0.03 -0.06 0.01 -0.22 -0.17 0.03 0.21 -0.06 -0.06 7 6 -0.02 0.04 0.02 0.04 0.02 0.00 0.07 0.02 0.01 8 6 0.11 -0.01 -0.04 0.00 0.07 0.04 0.00 0.05 -0.02 9 1 0.02 -0.02 0.02 -0.06 -0.20 0.12 0.21 0.11 -0.08 10 1 -0.43 0.26 0.01 0.03 0.10 -0.41 -0.16 0.14 -0.04 11 1 -0.42 0.10 0.19 0.06 -0.37 0.11 0.21 -0.06 -0.10 12 6 -0.02 0.04 0.02 -0.04 -0.02 0.00 -0.07 -0.02 -0.01 13 6 0.11 -0.01 -0.04 0.00 -0.07 -0.04 0.00 -0.05 0.02 14 1 0.02 -0.02 0.02 0.06 0.20 -0.12 -0.21 -0.11 0.08 15 1 -0.43 0.26 0.01 -0.03 -0.10 0.41 0.16 -0.14 0.04 16 1 -0.42 0.10 0.19 -0.06 0.37 -0.11 -0.21 0.06 0.10 16 17 18 AG AU AG Frequencies -- 1033.2904 1035.5497 1042.1966 Red. masses -- 2.4622 1.0876 1.3256 Frc consts -- 1.5489 0.6872 0.8484 IR Inten -- 0.0000 19.9577 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.16 0.01 0.01 0.01 0.00 -0.07 0.01 0.02 2 6 -0.20 0.16 -0.01 0.01 0.01 0.00 0.07 -0.01 -0.02 3 1 0.27 -0.14 0.09 0.02 0.11 0.02 -0.12 -0.04 -0.04 4 1 0.10 -0.34 0.09 0.02 -0.08 0.00 0.05 0.04 -0.04 5 1 -0.27 0.14 -0.09 0.02 0.11 0.02 0.12 0.04 0.04 6 1 -0.10 0.34 -0.09 0.02 -0.08 0.00 -0.05 -0.04 0.04 7 6 0.01 -0.02 -0.01 0.04 -0.03 -0.03 -0.08 0.03 0.02 8 6 -0.02 -0.03 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 9 1 0.20 -0.07 -0.09 -0.49 0.14 0.19 0.48 -0.28 -0.18 10 1 -0.19 0.04 0.20 0.20 -0.08 -0.12 -0.16 0.07 0.05 11 1 0.24 -0.03 -0.13 -0.30 0.07 0.14 0.24 -0.14 -0.08 12 6 -0.01 0.02 0.01 0.04 -0.03 -0.03 0.08 -0.03 -0.02 13 6 0.02 0.03 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 14 1 -0.20 0.07 0.09 -0.49 0.14 0.19 -0.48 0.28 0.18 15 1 0.19 -0.04 -0.20 0.20 -0.08 -0.12 0.16 -0.07 -0.05 16 1 -0.24 0.03 0.13 -0.30 0.07 0.14 -0.24 0.14 0.08 19 20 21 AU AG AU Frequencies -- 1068.6585 1203.1384 1251.6859 Red. masses -- 1.3459 2.0963 1.4119 Frc consts -- 0.9056 1.7878 1.3033 IR Inten -- 9.4177 0.0000 0.6440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 -0.01 0.05 0.05 0.13 -0.01 -0.05 -0.06 2 6 -0.04 -0.06 -0.01 -0.05 -0.05 -0.13 -0.01 -0.05 -0.06 3 1 0.00 -0.31 0.01 -0.17 0.05 -0.10 0.01 0.47 0.00 4 1 -0.10 0.28 -0.02 0.32 0.23 -0.03 -0.10 -0.43 0.04 5 1 0.00 -0.31 0.01 0.17 -0.05 0.10 0.01 0.47 0.00 6 1 -0.10 0.28 -0.02 -0.32 -0.23 0.03 -0.10 -0.43 0.04 7 6 0.07 0.03 0.04 0.08 0.09 0.09 0.02 0.07 0.06 8 6 -0.03 -0.02 -0.04 -0.04 -0.06 -0.03 -0.02 -0.04 -0.02 9 1 -0.02 0.41 -0.02 0.13 0.29 0.00 0.10 0.08 0.03 10 1 0.07 -0.09 0.19 0.04 -0.12 0.25 0.05 -0.09 0.15 11 1 -0.01 0.27 -0.11 0.06 0.23 -0.13 0.02 0.12 -0.07 12 6 0.07 0.03 0.04 -0.08 -0.09 -0.09 0.02 0.07 0.06 13 6 -0.03 -0.02 -0.04 0.04 0.06 0.03 -0.02 -0.04 -0.02 14 1 -0.02 0.41 -0.02 -0.13 -0.29 0.00 0.10 0.08 0.03 15 1 0.07 -0.09 0.19 -0.04 0.12 -0.25 0.05 -0.09 0.15 16 1 -0.01 0.27 -0.11 -0.06 -0.23 0.13 0.02 0.12 -0.07 22 23 24 AU AG AG Frequencies -- 1289.8478 1325.0196 1339.1195 Red. masses -- 1.2796 1.1104 1.2556 Frc consts -- 1.2543 1.1487 1.3266 IR Inten -- 6.4043 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.09 0.01 -0.02 -0.02 0.04 0.00 0.01 0.05 2 6 0.04 -0.09 0.01 0.02 0.02 -0.04 0.00 -0.01 -0.05 3 1 -0.07 0.46 -0.04 -0.16 0.45 -0.06 -0.11 0.20 -0.04 4 1 -0.07 0.46 -0.02 0.11 -0.36 0.02 0.12 -0.26 0.02 5 1 -0.07 0.46 -0.04 0.16 -0.45 0.06 0.11 -0.20 0.04 6 1 -0.07 0.46 -0.02 -0.11 0.36 -0.02 -0.12 0.26 -0.02 7 6 -0.05 -0.02 -0.01 0.01 -0.02 0.01 -0.03 -0.03 -0.05 8 6 0.02 0.02 0.02 -0.01 0.02 -0.04 0.03 0.01 0.06 9 1 0.06 0.16 -0.11 -0.10 -0.25 0.14 0.10 0.46 -0.26 10 1 0.03 0.02 -0.11 -0.02 0.03 -0.06 0.00 0.02 -0.03 11 1 -0.03 -0.05 0.05 0.03 0.13 -0.09 -0.04 -0.20 0.15 12 6 -0.05 -0.02 -0.01 -0.01 0.02 -0.01 0.03 0.03 0.05 13 6 0.02 0.02 0.02 0.01 -0.02 0.04 -0.03 -0.01 -0.06 14 1 0.06 0.16 -0.11 0.10 0.25 -0.14 -0.10 -0.46 0.26 15 1 0.03 0.02 -0.11 0.02 -0.03 0.06 0.00 -0.02 0.03 16 1 -0.03 -0.05 0.05 -0.03 -0.13 0.09 0.04 0.20 -0.15 25 26 27 AU AG AG Frequencies -- 1343.1195 1384.5356 1473.9802 Red. masses -- 1.2414 1.4066 1.1797 Frc consts -- 1.3195 1.5887 1.5101 IR Inten -- 1.3733 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.02 0.00 0.13 0.00 0.01 -0.03 0.01 2 6 -0.01 0.03 -0.02 0.00 -0.13 0.00 -0.01 0.03 -0.01 3 1 0.02 -0.08 0.00 0.11 -0.42 0.06 -0.13 -0.04 -0.13 4 1 -0.01 -0.21 0.01 0.16 -0.47 0.01 -0.16 0.12 0.07 5 1 0.02 -0.08 0.00 -0.11 0.42 -0.06 0.13 0.04 0.13 6 1 -0.01 -0.21 0.01 -0.16 0.47 -0.01 0.16 -0.12 -0.07 7 6 -0.02 -0.01 -0.05 -0.01 -0.01 0.03 -0.02 -0.06 0.04 8 6 0.02 -0.01 0.07 0.00 0.01 -0.01 0.00 -0.01 0.02 9 1 0.13 0.49 -0.27 0.00 0.00 0.02 0.06 0.16 -0.06 10 1 0.01 -0.01 0.07 0.00 0.03 -0.13 -0.11 0.11 -0.44 11 1 -0.05 -0.26 0.17 0.01 0.13 -0.06 0.13 0.36 -0.13 12 6 -0.02 -0.01 -0.05 0.01 0.01 -0.03 0.02 0.06 -0.04 13 6 0.02 -0.01 0.07 0.00 -0.01 0.01 0.00 0.01 -0.02 14 1 0.13 0.49 -0.27 0.00 0.00 -0.02 -0.06 -0.16 0.06 15 1 0.01 -0.01 0.07 0.00 -0.03 0.13 0.11 -0.11 0.44 16 1 -0.05 -0.26 0.17 -0.01 -0.13 0.06 -0.13 -0.36 0.13 28 29 30 AU AG AU Frequencies -- 1476.5853 1508.2844 1523.0536 Red. masses -- 1.1822 1.1110 1.1070 Frc consts -- 1.5186 1.4891 1.5130 IR Inten -- 1.4964 0.0000 5.6171 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.02 -0.05 -0.03 -0.01 -0.06 -0.02 -0.01 2 6 -0.01 0.03 -0.02 0.05 0.03 0.01 -0.06 -0.02 -0.01 3 1 0.09 0.03 0.08 0.31 0.10 0.35 0.31 0.09 0.36 4 1 0.08 -0.10 -0.04 0.39 0.12 -0.25 0.41 0.08 -0.25 5 1 0.09 0.03 0.08 -0.31 -0.10 -0.35 0.31 0.09 0.36 6 1 0.08 -0.10 -0.04 -0.39 -0.12 0.25 0.41 0.08 -0.25 7 6 -0.02 -0.06 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 0.00 -0.01 9 1 0.06 0.18 -0.07 0.00 0.05 -0.01 0.01 -0.02 0.00 10 1 -0.12 0.11 -0.46 -0.03 0.03 -0.14 0.02 -0.02 0.09 11 1 0.13 0.38 -0.14 0.03 0.12 -0.03 -0.02 -0.08 0.02 12 6 -0.02 -0.06 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 0.00 -0.01 14 1 0.06 0.18 -0.07 0.00 -0.05 0.01 0.01 -0.02 0.00 15 1 -0.12 0.11 -0.46 0.03 -0.03 0.14 0.02 -0.02 0.09 16 1 0.13 0.38 -0.14 -0.03 -0.12 0.03 -0.02 -0.08 0.02 31 32 33 AG AU AG Frequencies -- 1731.3112 1734.5473 3022.3453 Red. masses -- 4.4487 4.4992 1.0617 Frc consts -- 7.8566 7.9755 5.7137 IR Inten -- 0.0000 18.1805 0.0000 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 -0.05 -0.01 0.01 2 6 0.01 0.03 -0.02 -0.01 -0.05 0.02 0.05 0.01 -0.01 3 1 -0.01 -0.10 0.00 -0.03 -0.07 0.00 0.44 0.04 -0.45 4 1 0.03 0.11 -0.03 0.03 0.13 -0.02 0.14 0.04 0.29 5 1 0.01 0.10 0.00 -0.03 -0.07 0.00 -0.44 -0.04 0.45 6 1 -0.03 -0.11 0.03 0.03 0.13 -0.02 -0.14 -0.04 -0.29 7 6 -0.03 -0.22 0.19 0.03 0.22 -0.19 0.00 0.00 0.00 8 6 0.01 0.18 -0.19 -0.01 -0.18 0.19 0.00 0.00 0.00 9 1 0.13 0.26 0.02 -0.13 -0.27 -0.01 -0.01 0.00 -0.01 10 1 0.15 0.09 0.27 -0.15 -0.10 -0.26 0.00 0.00 0.00 11 1 -0.16 -0.32 -0.03 0.16 0.32 0.03 0.00 0.00 0.01 12 6 0.03 0.22 -0.19 0.03 0.22 -0.19 0.00 0.00 0.00 13 6 -0.01 -0.18 0.19 -0.01 -0.18 0.19 0.00 0.00 0.00 14 1 -0.13 -0.26 -0.02 -0.13 -0.27 -0.01 0.01 0.00 0.01 15 1 -0.15 -0.09 -0.27 -0.15 -0.10 -0.26 0.00 0.00 0.00 16 1 0.16 0.32 0.03 0.16 0.32 0.03 0.00 0.00 -0.01 34 35 36 AU AG AU Frequencies -- 3031.9500 3060.8240 3080.8212 Red. masses -- 1.0611 1.0985 1.1027 Frc consts -- 5.7474 6.0636 6.1664 IR Inten -- 53.5265 0.0000 35.5715 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.01 0.01 0.01 0.06 0.00 0.00 -0.06 2 6 0.05 0.01 -0.01 -0.01 -0.01 -0.06 0.00 0.00 -0.06 3 1 -0.41 -0.04 0.42 0.23 0.02 -0.22 -0.27 -0.02 0.26 4 1 -0.16 -0.05 -0.34 -0.28 -0.08 -0.55 0.26 0.07 0.52 5 1 -0.41 -0.04 0.42 -0.23 -0.02 0.22 -0.27 -0.02 0.26 6 1 -0.16 -0.05 -0.34 0.28 0.08 0.55 0.26 0.07 0.52 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 -0.02 -0.01 -0.05 -0.05 -0.03 -0.10 10 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 11 1 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 0.02 0.01 0.05 -0.05 -0.03 -0.10 15 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 16 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 37 38 39 AG AU AU Frequencies -- 3135.6363 3136.7539 3155.4857 Red. masses -- 1.0835 1.0834 1.0662 Frc consts -- 6.2764 6.2808 6.2548 IR Inten -- 0.0000 56.3245 14.7495 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 0.02 0.00 -0.02 -0.04 -0.01 0.04 -0.01 0.00 0.01 4 1 -0.02 -0.01 -0.04 0.05 0.01 0.09 0.00 0.00 0.01 5 1 -0.02 0.00 0.02 -0.04 -0.01 0.04 -0.01 0.00 0.01 6 1 0.02 0.01 0.04 0.05 0.01 0.09 0.00 0.00 0.01 7 6 -0.02 -0.01 -0.05 -0.02 -0.01 -0.05 -0.01 0.00 -0.02 8 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.04 9 1 0.30 0.16 0.58 0.29 0.16 0.58 0.07 0.04 0.14 10 1 -0.08 -0.15 -0.02 -0.08 -0.15 -0.02 0.19 0.36 0.05 11 1 0.04 0.02 0.08 0.04 0.02 0.08 -0.24 -0.12 -0.48 12 6 0.02 0.01 0.05 -0.02 -0.01 -0.05 -0.01 0.00 -0.02 13 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.04 14 1 -0.30 -0.16 -0.58 0.29 0.16 0.58 0.07 0.04 0.14 15 1 0.08 0.15 0.02 -0.08 -0.15 -0.02 0.19 0.36 0.05 16 1 -0.04 -0.02 -0.08 0.04 0.02 0.08 -0.24 -0.12 -0.48 40 41 42 AG AG AU Frequencies -- 3155.7409 3233.6969 3233.7251 Red. masses -- 1.0664 1.1155 1.1156 Frc consts -- 6.2573 6.8728 6.8730 IR Inten -- 0.0000 0.0000 45.4600 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 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 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 0.00 0.01 0.01 0.00 0.01 7 6 0.01 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 8 6 0.00 0.02 -0.04 -0.04 -0.05 -0.03 -0.04 -0.05 -0.03 9 1 -0.07 -0.04 -0.15 0.03 0.02 0.07 0.03 0.02 0.07 10 1 -0.19 -0.36 -0.04 0.25 0.49 0.05 0.25 0.49 0.05 11 1 0.24 0.12 0.48 0.18 0.08 0.38 0.18 0.08 0.38 12 6 -0.01 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 13 6 0.00 -0.02 0.04 0.04 0.05 0.03 -0.04 -0.05 -0.03 14 1 0.07 0.04 0.15 -0.03 -0.02 -0.07 0.03 0.02 0.07 15 1 0.19 0.36 0.04 -0.25 -0.49 -0.05 0.25 0.49 0.05 16 1 -0.24 -0.12 -0.48 -0.18 -0.08 -0.38 0.18 0.08 0.38 ------------------- - 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 -- 110.981261351.821611372.66387 X 0.04219 0.46249 0.88562 Y 0.96091 0.22398 -0.16275 Z -0.27363 0.85787 -0.43496 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78044 0.06407 0.06310 Rotational constants (GHZ): 16.26167 1.33504 1.31477 Zero-point vibrational energy 374146.8 (Joules/Mol) 89.42322 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 104.47 113.75 175.00 315.39 500.99 (Kelvin) 567.63 664.44 899.91 962.81 1133.97 1350.40 1350.46 1352.68 1355.37 1442.10 1486.67 1489.92 1499.49 1537.56 1731.05 1800.89 1855.80 1906.41 1926.69 1932.45 1992.04 2120.73 2124.47 2170.08 2191.33 2490.97 2495.62 4348.48 4362.29 4403.84 4432.61 4511.48 4513.08 4540.03 4540.40 4652.56 4652.60 Zero-point correction= 0.142505 (Hartree/Particle) Thermal correction to Energy= 0.149861 Thermal correction to Enthalpy= 0.150806 Thermal correction to Gibbs Free Energy= 0.110891 Sum of electronic and zero-point Energies= -234.469202 Sum of electronic and thermal Energies= -234.461845 Sum of electronic and thermal Enthalpies= -234.460901 Sum of electronic and thermal Free Energies= -234.500816 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.039 25.465 84.007 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.824 Vibrational 92.262 19.503 18.054 Vibration 1 0.599 1.967 4.081 Vibration 2 0.600 1.963 3.914 Vibration 3 0.609 1.931 3.074 Vibration 4 0.647 1.812 1.966 Vibration 5 0.726 1.579 1.174 Vibration 6 0.761 1.482 0.983 Vibration 7 0.820 1.335 0.761 Q Log10(Q) Ln(Q) Total Bot 0.985769D-51 -51.006225 -117.446173 Total V=0 0.347836D+15 14.541374 33.482752 Vib (Bot) 0.207618D-63 -63.682735 -146.634917 Vib (Bot) 1 0.283943D+01 0.453231 1.043603 Vib (Bot) 2 0.260536D+01 0.415868 0.957572 Vib (Bot) 3 0.167954D+01 0.225190 0.518520 Vib (Bot) 4 0.902656D+00 -0.044478 -0.102413 Vib (Bot) 5 0.530469D+00 -0.275340 -0.633993 Vib (Bot) 6 0.453581D+00 -0.343346 -0.790582 Vib (Bot) 7 0.367757D+00 -0.434439 -1.000332 Vib (V=0) 0.732595D+02 1.864864 4.294008 Vib (V=0) 1 0.338312D+01 0.529317 1.218797 Vib (V=0) 2 0.315291D+01 0.498711 1.148325 Vib (V=0) 3 0.225239D+01 0.352643 0.811990 Vib (V=0) 4 0.153189D+01 0.185226 0.426500 Vib (V=0) 5 0.122897D+01 0.089541 0.206177 Vib (V=0) 6 0.117508D+01 0.070068 0.161338 Vib (V=0) 7 0.112068D+01 0.049482 0.113937 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162448D+06 5.210713 11.998110 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035555 -0.000009553 0.000006290 2 6 0.000035555 0.000009553 -0.000006290 3 1 0.000004116 -0.000007103 0.000005842 4 1 0.000003348 0.000002194 0.000005466 5 1 -0.000004116 0.000007103 -0.000005842 6 1 -0.000003348 -0.000002194 -0.000005466 7 6 -0.000023571 -0.000011683 0.000020761 8 6 -0.000008414 0.000010576 -0.000012327 9 1 0.000005341 0.000005191 -0.000006156 10 1 0.000010479 -0.000007216 0.000008127 11 1 0.000014173 -0.000002237 0.000001251 12 6 0.000023571 0.000011683 -0.000020761 13 6 0.000008414 -0.000010576 0.000012327 14 1 -0.000005341 -0.000005191 0.000006156 15 1 -0.000010479 0.000007216 -0.000008127 16 1 -0.000014173 0.000002237 -0.000001251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035555 RMS 0.000012126 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 0.00065 0.00136 0.00351 0.01120 Eigenvalues --- 0.01252 0.01449 0.02848 0.02993 0.03455 Eigenvalues --- 0.04592 0.04844 0.06021 0.06191 0.06672 Eigenvalues --- 0.07626 0.08237 0.08783 0.08863 0.11717 Eigenvalues --- 0.13030 0.14208 0.15234 0.17113 0.17246 Eigenvalues --- 0.20241 0.21381 0.24098 0.30971 0.43237 Eigenvalues --- 0.51009 0.58337 0.58570 0.69752 0.74514 Eigenvalues --- 0.81614 0.82363 0.84137 0.95175 0.96751 Eigenvalues --- 1.48159 1.48179 Angle between quadratic step and forces= 66.05 degrees. ClnCor: largest displacement from symmetrization is 1.30D-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 -0.000005 0.000000 -0.000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.95727 -0.00004 0.00000 -0.00008 -0.00007 -0.95734 Y1 1.08390 -0.00001 0.00000 -0.00003 -0.00003 1.08388 Z1 -0.22134 0.00001 0.00000 0.00008 0.00008 -0.22126 X2 0.95727 0.00004 0.00000 0.00008 0.00007 0.95734 Y2 -1.08390 0.00001 0.00000 0.00003 0.00003 -1.08388 Z2 0.22134 -0.00001 0.00000 -0.00008 -0.00008 0.22126 X3 -2.43451 0.00000 0.00000 0.00005 0.00006 -2.43445 Y3 0.95180 -0.00001 0.00000 -0.00018 -0.00015 0.95165 Z3 1.23423 0.00001 0.00000 0.00018 0.00018 1.23441 X4 -1.89926 0.00000 0.00000 -0.00007 -0.00006 -1.89932 Y4 0.81783 0.00000 0.00000 0.00001 0.00003 0.81786 Z4 -2.05078 0.00001 0.00000 0.00009 0.00009 -2.05069 X5 2.43451 0.00000 0.00000 -0.00005 -0.00006 2.43445 Y5 -0.95180 0.00001 0.00000 0.00018 0.00015 -0.95165 Z5 -1.23423 -0.00001 0.00000 -0.00018 -0.00018 -1.23441 X6 1.89926 0.00000 0.00000 0.00007 0.00006 1.89932 Y6 -0.81783 0.00000 0.00000 -0.00001 -0.00003 -0.81786 Z6 2.05078 -0.00001 0.00000 -0.00009 -0.00009 2.05069 X7 -0.25672 -0.00002 0.00000 -0.00006 -0.00010 -0.25682 Y7 -3.65254 -0.00001 0.00000 0.00004 0.00004 -3.65250 Z7 0.12962 0.00002 0.00000 -0.00006 -0.00006 0.12956 X8 -0.32463 -0.00001 0.00000 -0.00015 -0.00020 -0.32484 Y8 -5.30032 0.00001 0.00000 0.00013 0.00013 -5.30019 Z8 2.03494 -0.00001 0.00000 0.00000 0.00000 2.03494 X9 -1.16221 0.00001 0.00000 0.00026 0.00022 -1.16199 Y9 -4.15141 0.00001 0.00000 0.00006 0.00008 -4.15134 Z9 -1.65605 -0.00001 0.00000 -0.00023 -0.00023 -1.65627 X10 -1.24494 0.00001 0.00000 0.00012 0.00005 -1.24489 Y10 -7.12769 -0.00001 0.00000 -0.00003 -0.00002 -7.12771 Z10 1.85577 0.00001 0.00000 0.00017 0.00017 1.85595 X11 0.54811 0.00001 0.00000 0.00000 -0.00005 0.54806 Y11 -4.88728 0.00000 0.00000 0.00021 0.00020 -4.88708 Z11 3.85123 0.00000 0.00000 -0.00007 -0.00007 3.85116 X12 0.25672 0.00002 0.00000 0.00006 0.00010 0.25682 Y12 3.65254 0.00001 0.00000 -0.00004 -0.00004 3.65250 Z12 -0.12962 -0.00002 0.00000 0.00006 0.00006 -0.12956 X13 0.32463 0.00001 0.00000 0.00015 0.00020 0.32484 Y13 5.30032 -0.00001 0.00000 -0.00013 -0.00013 5.30019 Z13 -2.03494 0.00001 0.00000 0.00000 0.00000 -2.03494 X14 1.16221 -0.00001 0.00000 -0.00026 -0.00022 1.16199 Y14 4.15141 -0.00001 0.00000 -0.00006 -0.00008 4.15134 Z14 1.65605 0.00001 0.00000 0.00023 0.00023 1.65627 X15 1.24494 -0.00001 0.00000 -0.00012 -0.00005 1.24489 Y15 7.12769 0.00001 0.00000 0.00003 0.00002 7.12771 Z15 -1.85577 -0.00001 0.00000 -0.00017 -0.00017 -1.85595 X16 -0.54811 -0.00001 0.00000 0.00000 0.00005 -0.54806 Y16 4.88728 0.00000 0.00000 -0.00021 -0.00020 4.88708 Z16 -3.85123 0.00000 0.00000 0.00007 0.00007 -3.85116 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000229 0.001800 YES RMS Displacement 0.000120 0.001200 YES Predicted change in Energy=-1.276581D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP64|Freq|RB3LYP|6-31G(d)|C6H10|AMS111|25- Nov-2013|0||# freq b3lyp/6-31g(d) geom=connectivity||Anti2 Hexadiene F requency||0,1|C,-0.50656739,0.57357737,-0.117128|C,0.50656739,-0.57357 737,0.117128|H,-1.28828612,0.50367139,0.65312438|H,-1.00504431,0.43277 834,-1.08522662|H,1.28828612,-0.50367139,-0.65312438|H,1.00504431,-0.4 3277834,1.08522662|C,-0.13585152,-1.93284108,0.06859052|C,-0.17178845, -2.80481069,1.07684379|H,-0.61501273,-2.19683281,-0.8763415|H,-0.65879 492,-3.77180931,0.98203379|H,0.29004589,-2.58623834,2.0379822|C,0.1358 5152,1.93284108,-0.06859052|C,0.17178845,2.80481069,-1.07684379|H,0.61 501273,2.19683281,0.8763415|H,0.65879492,3.77180931,-0.98203379|H,-0.2 9004589,2.58623834,-2.0379822||Version=EM64W-G09RevD.01|State=1-AG|HF= -234.6117069|RMSD=3.998e-009|RMSF=1.213e-005|ZeroPoint=0.142505|Therma l=0.1498614|Dipole=0.,0.,0.|DipoleDeriv=0.1418381,-0.1058666,-0.006287 8,-0.0303271,0.0249315,0.0357766,-0.0232818,0.0065472,0.1440585,0.1418 381,-0.1058666,-0.0062878,-0.0303271,0.0249315,0.0357766,-0.0232818,0. 0065473,0.1440585,-0.0676345,-0.0213023,0.0957179,-0.0205383,-0.027268 6,0.0400447,0.1095725,-0.0048817,-0.036211,-0.01368,-0.0080918,-0.0633 746,-0.006294,-0.0074914,-0.014313,-0.1030615,-0.0326158,-0.1022984,-0 .0676345,-0.0213024,0.0957179,-0.0205383,-0.0272686,0.0400447,0.109572 5,-0.0048817,-0.036211,-0.01368,-0.0080918,-0.0633746,-0.006294,-0.007 4914,-0.014313,-0.1030615,-0.0326158,-0.1022984,-0.0735169,0.2749399,0 .0300974,0.1202228,0.1807913,-0.0902444,0.0777345,0.020941,0.1026901,- 0.1882533,0.0943922,0.136896,0.1311719,-0.1350686,0.059767,0.1365324,0 .0339213,0.0027445,0.0454097,-0.0767636,-0.0790411,-0.0437085,0.006679 3,-0.0031985,-0.0845171,-0.0278249,-0.0930516,0.0841426,-0.1186298,-0. 021484,-0.0914966,-0.0859841,0.0196312,-0.0386869,0.0109398,0.043325,0 .0716943,-0.038678,-0.0925238,-0.0590302,0.0434107,-0.0474635,-0.07429 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EMERSON Job cpu time: 0 days 0 hours 2 minutes 44.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 25 15:48:53 2013.