Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/pg1910/Desktop/Y3CP/15_Hexadiene anti/Gau-3919.inp" -scrdir="/Users/pg1910/Desktop/Y3CP/15_Hexadiene anti/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 3943. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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: EM64M-G09RevD.01 24-Apr-2013 10-Feb-2014 ****************************************** %chk=15_hexadiene_OPDFT3_FR.chk --------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity --------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=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; ------------------- 15_hexadiene_OPDFT3 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.87923 0.44104 0.18216 C 2.99898 -0.20181 -0.15098 H 1.88939 1.53173 0.23075 H 3.03669 -1.28786 -0.21382 H 3.92221 0.32855 -0.3694 C 0.56041 -0.21385 0.48959 H 0.6739 -1.30554 0.46506 H 0.24308 0.04783 1.5094 C -0.56041 0.21385 -0.48959 H -0.6739 1.30554 -0.46506 H -0.24308 -0.04783 -1.5094 C -1.87923 -0.44104 -0.18216 C -2.99898 0.20181 0.15098 H -1.88939 -1.53173 -0.23075 H -3.92221 -0.32855 0.3694 H -3.03669 1.28786 0.21382 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 1.879229 0.441036 0.182161 2 6 0 2.998983 -0.201811 -0.150982 3 1 0 1.889391 1.531732 0.230746 4 1 0 3.036687 -1.287861 -0.213822 5 1 0 3.922206 0.328553 -0.369399 6 6 0 0.560410 -0.213846 0.489587 7 1 0 0.673898 -1.305539 0.465060 8 1 0 0.243083 0.047834 1.509401 9 6 0 -0.560410 0.213846 -0.489587 10 1 0 -0.673898 1.305539 -0.465060 11 1 0 -0.243083 -0.047834 -1.509401 12 6 0 -1.879229 -0.441036 -0.182161 13 6 0 -2.998983 0.201811 0.150982 14 1 0 -1.889391 -1.531732 -0.230746 15 1 0 -3.922206 -0.328553 0.369399 16 1 0 -3.036687 1.287861 0.213822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333449 0.000000 3 H 1.091825 2.093342 0.000000 4 H 2.117923 1.088520 3.076367 0.000000 5 H 2.119110 1.086891 2.437242 1.849633 0.000000 6 C 1.504216 2.521331 2.209125 2.789308 3.511940 7 H 2.140883 2.646459 3.095551 2.458448 3.730695 8 H 2.143163 3.227101 2.558758 3.543699 4.140608 9 C 2.540610 3.599542 2.873539 3.907720 4.485694 10 H 2.772132 3.982562 2.665663 4.534014 4.699769 11 H 2.757641 3.518523 3.173419 3.738059 4.334848 12 C 3.877730 4.884174 4.273734 4.988421 5.855252 13 C 4.884174 6.019110 5.066681 6.227481 6.941881 14 H 4.273734 5.066681 4.886408 4.932140 6.103650 15 H 5.855252 6.941881 6.103650 7.048873 7.906479 16 H 4.988421 6.227481 4.932140 6.610832 7.048873 6 7 8 9 10 6 C 0.000000 7 H 1.097850 0.000000 8 H 1.099633 1.762915 0.000000 9 C 1.548528 2.177934 2.160813 0.000000 10 H 2.177934 3.082111 2.514194 1.097850 0.000000 11 H 2.160813 2.514194 3.059195 1.099633 1.762915 12 C 2.540610 2.772132 2.757641 1.504216 2.140883 13 C 3.599542 3.982562 3.518523 2.521331 2.646459 14 H 2.873539 2.665663 3.173419 2.209125 3.095551 15 H 4.485694 4.699769 4.334848 3.511940 3.730695 16 H 3.907720 4.534014 3.738059 2.789308 2.458448 11 12 13 14 15 11 H 0.000000 12 C 2.143163 0.000000 13 C 3.227101 1.333449 0.000000 14 H 2.558758 1.091825 2.093342 0.000000 15 H 4.140608 2.119110 1.086891 2.437242 0.000000 16 H 3.543699 2.117923 1.088520 3.076367 1.849633 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 1.879229 0.441036 0.182161 2 6 0 2.998983 -0.201811 -0.150982 3 1 0 1.889391 1.531732 0.230746 4 1 0 3.036687 -1.287861 -0.213822 5 1 0 3.922206 0.328553 -0.369399 6 6 0 0.560410 -0.213846 0.489587 7 1 0 0.673898 -1.305539 0.465060 8 1 0 0.243083 0.047834 1.509401 9 6 0 -0.560410 0.213846 -0.489587 10 1 0 -0.673898 1.305539 -0.465060 11 1 0 -0.243083 -0.047834 -1.509401 12 6 0 -1.879229 -0.441036 -0.182161 13 6 0 -2.998983 0.201811 0.150982 14 1 0 -1.889391 -1.531732 -0.230746 15 1 0 -3.922206 -0.328553 0.369399 16 1 0 -3.036687 1.287861 0.213822 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2728534 1.3349514 1.3145244 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 211.4903257961 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) = -234.611710466 A.U. after 13 cycles NFock= 13 Conv=0.25D-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= 7.65D+01 5.72D+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= 1.23D+01 8.83D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 8.03D-01 1.67D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 8.56D-03 1.14D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 4.20D-05 7.75D-04. 21 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 6.44D-08 2.89D-05. 3 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 6.79D-11 1.05D-06. 2 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 9.23D-14 5.53D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-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 -- -10.18734 -10.18720 -10.18698 -10.18693 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80862 -0.76795 -0.70910 -0.63048 Alpha occ. eigenvalues -- -0.55584 -0.54729 -0.47487 -0.45813 -0.43912 Alpha occ. eigenvalues -- -0.40105 -0.39953 -0.38008 -0.35062 -0.33835 Alpha occ. eigenvalues -- -0.32901 -0.25911 -0.24664 Alpha virt. eigenvalues -- 0.01994 0.02742 0.10998 0.11370 0.12810 Alpha virt. eigenvalues -- 0.14702 0.15084 0.15802 0.18783 0.18825 Alpha virt. eigenvalues -- 0.19148 0.20591 0.24348 0.29683 0.31250 Alpha virt. eigenvalues -- 0.37521 0.37743 0.48791 0.51650 0.53034 Alpha virt. eigenvalues -- 0.53187 0.54845 0.58043 0.60552 0.60761 Alpha virt. eigenvalues -- 0.65082 0.66971 0.67853 0.68784 0.70364 Alpha virt. eigenvalues -- 0.74651 0.76292 0.79366 0.83504 0.84899 Alpha virt. eigenvalues -- 0.86691 0.87556 0.90054 0.90138 0.93159 Alpha virt. eigenvalues -- 0.93344 0.95928 0.96575 0.99383 1.10444 Alpha virt. eigenvalues -- 1.17506 1.18927 1.30451 1.30956 1.33666 Alpha virt. eigenvalues -- 1.37830 1.47323 1.48768 1.60941 1.62176 Alpha virt. eigenvalues -- 1.67719 1.71130 1.75449 1.85519 1.90222 Alpha virt. eigenvalues -- 1.91167 1.94125 1.98945 1.99912 2.01723 Alpha virt. eigenvalues -- 2.08924 2.13629 2.20144 2.23359 2.25371 Alpha virt. eigenvalues -- 2.34898 2.35764 2.41830 2.46347 2.51947 Alpha virt. eigenvalues -- 2.59870 2.61712 2.78463 2.78817 2.85122 Alpha virt. eigenvalues -- 2.93615 4.10567 4.12835 4.18605 4.32152 Alpha virt. eigenvalues -- 4.39383 4.51474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.770254 0.685011 0.367112 -0.035266 -0.024708 0.388377 2 C 0.685011 5.007078 -0.047492 0.368708 0.365379 -0.032332 3 H 0.367112 -0.047492 0.610123 0.006120 -0.008191 -0.056909 4 H -0.035266 0.368708 0.006120 0.574916 -0.043772 -0.012430 5 H -0.024708 0.365379 -0.008191 -0.043772 0.568430 0.004904 6 C 0.388377 -0.032332 -0.056909 -0.012430 0.004904 5.054669 7 H -0.037950 -0.006781 0.005401 0.007102 0.000054 0.367811 8 H -0.032363 0.000816 -0.001945 0.000155 -0.000207 0.363097 9 C -0.041047 -0.001602 -0.002110 0.000191 -0.000103 0.351869 10 H -0.002065 0.000083 0.004044 0.000020 0.000005 -0.038443 11 H 0.000511 0.001653 -0.000168 0.000066 -0.000051 -0.044012 12 C 0.003959 -0.000045 0.000030 -0.000008 0.000002 -0.041047 13 C -0.000045 -0.000001 0.000000 0.000000 0.000000 -0.001602 14 H 0.000030 0.000000 0.000006 0.000000 0.000000 -0.002110 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.000103 16 H -0.000008 0.000000 0.000000 0.000000 0.000000 0.000191 7 8 9 10 11 12 1 C -0.037950 -0.032363 -0.041047 -0.002065 0.000511 0.003959 2 C -0.006781 0.000816 -0.001602 0.000083 0.001653 -0.000045 3 H 0.005401 -0.001945 -0.002110 0.004044 -0.000168 0.000030 4 H 0.007102 0.000155 0.000191 0.000020 0.000066 -0.000008 5 H 0.000054 -0.000207 -0.000103 0.000005 -0.000051 0.000002 6 C 0.367811 0.363097 0.351869 -0.038443 -0.044012 -0.041047 7 H 0.597645 -0.035462 -0.038443 0.005348 -0.004587 -0.002065 8 H -0.035462 0.596198 -0.044012 -0.004587 0.006300 0.000511 9 C -0.038443 -0.044012 5.054669 0.367811 0.363097 0.388377 10 H 0.005348 -0.004587 0.367811 0.597645 -0.035462 -0.037950 11 H -0.004587 0.006300 0.363097 -0.035462 0.596198 -0.032363 12 C -0.002065 0.000511 0.388377 -0.037950 -0.032363 4.770254 13 C 0.000083 0.001653 -0.032332 -0.006781 0.000816 0.685011 14 H 0.004044 -0.000168 -0.056909 0.005401 -0.001945 0.367112 15 H 0.000005 -0.000051 0.004904 0.000054 -0.000207 -0.024708 16 H 0.000020 0.000066 -0.012430 0.007102 0.000155 -0.035266 13 14 15 16 1 C -0.000045 0.000030 0.000002 -0.000008 2 C -0.000001 0.000000 0.000000 0.000000 3 H 0.000000 0.000006 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.001602 -0.002110 -0.000103 0.000191 7 H 0.000083 0.004044 0.000005 0.000020 8 H 0.001653 -0.000168 -0.000051 0.000066 9 C -0.032332 -0.056909 0.004904 -0.012430 10 H -0.006781 0.005401 0.000054 0.007102 11 H 0.000816 -0.001945 -0.000207 0.000155 12 C 0.685011 0.367112 -0.024708 -0.035266 13 C 5.007078 -0.047492 0.365379 0.368708 14 H -0.047492 0.610123 -0.008191 0.006120 15 H 0.365379 -0.008191 0.568430 -0.043772 16 H 0.368708 0.006120 -0.043772 0.574916 Mulliken charges: 1 1 C -0.041804 2 C -0.340475 3 H 0.123979 4 H 0.134198 5 H 0.138257 6 C -0.301930 7 H 0.137775 8 H 0.149999 9 C -0.301930 10 H 0.137775 11 H 0.149999 12 C -0.041804 13 C -0.340475 14 H 0.123979 15 H 0.138257 16 H 0.134198 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082176 2 C -0.068020 6 C -0.014156 9 C -0.014156 12 C 0.082176 13 C -0.068020 APT charges: 1 1 C 0.069893 2 C -0.106836 3 H -0.013558 4 H 0.017907 5 H 0.013863 6 C 0.103592 7 H -0.041141 8 H -0.043719 9 C 0.103592 10 H -0.041141 11 H -0.043719 12 C 0.069893 13 C -0.106836 14 H -0.013558 15 H 0.013863 16 H 0.017907 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.056335 2 C -0.075066 6 C 0.018731 9 C 0.018731 12 C 0.056335 13 C -0.075066 Electronic spatial extent (au): = 926.1639 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= -38.3830 YY= -35.8043 ZZ= -40.5314 XY= 0.1592 XZ= -1.1450 YZ= 0.4538 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1435 YY= 2.4353 ZZ= -2.2918 XY= 0.1592 XZ= -1.1450 YZ= 0.4538 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= -1038.3767 YYYY= -100.4751 ZZZZ= -83.7446 XXXY= 8.2466 XXXZ= -27.3142 YYYX= -1.3156 YYYZ= 0.9566 ZZZX= 0.3264 ZZZY= 0.8497 XXYY= -187.0945 XXZZ= -215.8705 YYZZ= -33.4123 XXYZ= 0.2804 YYXZ= -0.4489 ZZXY= 0.0470 N-N= 2.114903257961D+02 E-N=-9.649476624346D+02 KE= 2.322233995640D+02 Symmetry AG KE= 1.176803423518D+02 Symmetry AU KE= 1.145430572122D+02 Exact polarizability: 93.200 -7.697 58.589 -10.138 2.667 38.092 Approx polarizability: 117.326 -18.264 86.969 -17.345 6.752 54.794 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 --- -9.9447 -0.0009 -0.0007 -0.0005 3.2271 10.6991 Low frequencies --- 73.9125 80.8531 121.3516 Diagonal vibrational polarizability: 1.5822665 0.9513802 3.7872437 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 -- 73.9125 80.8531 121.3471 Red. masses -- 2.7301 2.6651 2.4734 Frc consts -- 0.0088 0.0103 0.0215 IR Inten -- 0.0189 0.1178 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.10 -0.05 0.00 0.05 -0.03 0.03 0.13 2 6 0.06 -0.02 0.22 0.04 0.18 0.02 -0.13 -0.01 -0.10 3 1 -0.07 0.01 -0.31 -0.19 -0.01 0.17 0.06 0.02 0.29 4 1 0.11 -0.03 0.44 0.19 0.19 -0.10 -0.23 -0.01 -0.27 5 1 0.07 -0.03 0.26 -0.02 0.32 0.12 -0.11 -0.06 -0.13 6 6 -0.04 0.02 -0.13 0.01 -0.18 -0.07 -0.06 0.08 0.11 7 1 -0.04 0.02 -0.11 0.11 -0.17 -0.16 -0.06 0.08 0.29 8 1 -0.05 0.03 -0.14 -0.05 -0.30 -0.05 -0.19 0.25 0.02 9 6 -0.04 0.02 -0.13 0.01 -0.18 -0.07 0.06 -0.08 -0.11 10 1 -0.04 0.02 -0.11 0.11 -0.17 -0.16 0.06 -0.08 -0.29 11 1 -0.05 0.03 -0.14 -0.05 -0.30 -0.05 0.19 -0.25 -0.02 12 6 -0.02 0.00 -0.10 -0.05 0.00 0.05 0.03 -0.03 -0.13 13 6 0.06 -0.02 0.22 0.04 0.18 0.02 0.13 0.01 0.10 14 1 -0.07 0.01 -0.31 -0.19 -0.01 0.17 -0.06 -0.02 -0.29 15 1 0.07 -0.03 0.26 -0.02 0.32 0.12 0.11 0.06 0.13 16 1 0.11 -0.03 0.44 0.19 0.19 -0.10 0.23 0.01 0.27 4 5 6 AU AG AG Frequencies -- 220.6429 348.8414 394.5677 Red. masses -- 1.7649 2.4940 1.9818 Frc consts -- 0.0506 0.1788 0.1818 IR Inten -- 0.1583 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.10 0.17 0.01 0.04 0.02 0.15 -0.01 2 6 -0.01 -0.05 0.03 0.16 0.00 -0.02 -0.08 -0.05 0.03 3 1 0.17 0.00 0.41 0.30 -0.01 0.29 0.12 0.14 0.10 4 1 -0.17 -0.03 -0.27 0.11 0.01 -0.28 -0.38 -0.06 -0.01 5 1 0.08 -0.12 0.26 0.21 -0.01 0.18 0.08 -0.30 0.12 6 6 -0.02 0.05 -0.13 0.07 0.09 0.00 0.06 0.04 -0.07 7 1 -0.03 0.05 -0.20 0.06 0.08 0.16 0.23 0.06 -0.23 8 1 -0.10 -0.04 -0.13 0.11 0.22 -0.02 0.09 -0.17 -0.01 9 6 -0.02 0.05 -0.13 -0.07 -0.09 0.00 -0.06 -0.04 0.07 10 1 -0.03 0.05 -0.20 -0.06 -0.08 -0.16 -0.23 -0.06 0.23 11 1 -0.10 -0.04 -0.13 -0.11 -0.22 0.02 -0.09 0.17 0.01 12 6 0.04 0.01 0.10 -0.17 -0.01 -0.04 -0.02 -0.15 0.01 13 6 -0.01 -0.05 0.03 -0.16 0.00 0.02 0.08 0.05 -0.03 14 1 0.17 0.00 0.41 -0.30 0.01 -0.29 -0.12 -0.14 -0.10 15 1 0.08 -0.12 0.26 -0.21 0.01 -0.18 -0.08 0.30 -0.12 16 1 -0.17 -0.03 -0.27 -0.11 -0.01 0.28 0.38 0.06 0.01 7 8 9 AU AG AU Frequencies -- 462.3754 625.6691 669.5454 Red. masses -- 1.9603 1.5561 1.4845 Frc consts -- 0.2469 0.3589 0.3921 IR Inten -- 2.9009 0.0000 19.9991 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.08 0.03 0.11 -0.04 0.02 -0.12 2 6 0.10 0.03 -0.02 0.03 -0.01 -0.03 -0.01 0.01 0.02 3 1 0.04 -0.13 0.09 0.03 0.05 -0.23 0.01 0.00 0.21 4 1 0.33 0.05 -0.18 0.06 -0.03 0.31 -0.14 0.02 -0.28 5 1 0.00 0.25 0.11 -0.05 -0.05 -0.49 0.13 -0.06 0.47 6 6 -0.10 0.06 0.01 0.03 -0.01 0.04 0.03 -0.03 0.05 7 1 -0.30 0.04 0.19 0.11 0.00 -0.11 0.06 -0.03 0.19 8 1 -0.06 0.28 -0.03 -0.09 -0.19 0.05 0.18 0.13 0.05 9 6 -0.10 0.06 0.01 -0.03 0.01 -0.04 0.03 -0.03 0.05 10 1 -0.30 0.04 0.19 -0.11 0.00 0.11 0.06 -0.03 0.19 11 1 -0.06 0.28 -0.03 0.09 0.19 -0.05 0.18 0.13 0.05 12 6 0.00 -0.13 0.00 -0.08 -0.03 -0.11 -0.04 0.02 -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 0.09 -0.03 -0.05 0.23 0.01 0.00 0.21 15 1 0.00 0.25 0.11 0.05 0.05 0.49 0.13 -0.06 0.47 16 1 0.33 0.05 -0.18 -0.06 0.03 -0.31 -0.14 0.02 -0.28 10 11 12 AU AU AG Frequencies -- 788.2182 938.1959 938.5539 Red. masses -- 1.2174 1.9972 1.3479 Frc consts -- 0.4456 1.0358 0.6996 IR Inten -- 4.0367 12.3690 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.04 -0.06 -0.06 0.04 0.02 0.01 0.02 2 6 -0.02 0.01 0.00 -0.11 -0.03 -0.03 -0.01 0.02 -0.11 3 1 -0.09 0.01 0.00 0.04 -0.06 -0.02 -0.05 0.01 0.00 4 1 -0.10 0.01 0.05 0.32 -0.02 0.16 0.02 -0.02 0.46 5 1 0.00 -0.06 -0.10 -0.24 0.32 0.30 0.20 -0.12 0.46 6 6 0.04 -0.05 -0.06 0.13 0.06 -0.04 -0.01 -0.03 0.02 7 1 0.05 -0.06 0.45 0.17 0.07 -0.04 -0.05 -0.03 0.04 8 1 -0.16 0.40 -0.23 0.15 0.08 -0.04 -0.02 0.00 0.01 9 6 0.04 -0.05 -0.06 0.13 0.06 -0.04 0.01 0.03 -0.02 10 1 0.05 -0.06 0.45 0.17 0.07 -0.04 0.05 0.03 -0.04 11 1 -0.16 0.40 -0.23 0.15 0.08 -0.04 0.02 0.00 -0.01 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 -0.03 0.01 -0.02 0.11 14 1 -0.09 0.01 0.00 0.04 -0.06 -0.02 0.05 -0.01 0.00 15 1 0.00 -0.06 -0.10 -0.24 0.32 0.30 -0.20 0.12 -0.46 16 1 -0.10 0.01 0.05 0.32 -0.02 0.16 -0.02 0.02 -0.46 13 14 15 AU AG AG Frequencies -- 940.0732 941.3524 1002.1030 Red. masses -- 1.4252 1.4210 1.8568 Frc consts -- 0.7421 0.7419 1.0986 IR Inten -- 61.3355 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.03 0.02 0.02 -0.03 0.02 0.05 -0.06 2 6 -0.01 -0.02 0.12 0.06 0.05 0.02 0.06 -0.01 0.00 3 1 0.02 -0.02 0.01 -0.23 0.02 0.07 0.14 0.06 -0.20 4 1 -0.02 0.02 -0.47 -0.38 0.03 -0.06 -0.02 0.00 -0.24 5 1 -0.23 0.14 -0.42 0.21 -0.31 -0.18 0.14 -0.08 0.15 6 6 0.05 0.02 -0.01 0.00 -0.10 0.04 -0.15 0.02 0.08 7 1 0.06 0.02 -0.02 -0.19 -0.12 0.18 -0.03 0.04 -0.22 8 1 0.07 0.02 0.00 0.04 0.11 0.00 -0.38 -0.30 0.08 9 6 0.05 0.02 -0.01 0.00 0.10 -0.04 0.15 -0.02 -0.08 10 1 0.06 0.02 -0.02 0.19 0.12 -0.18 0.03 -0.04 0.22 11 1 0.07 0.02 0.00 -0.04 -0.11 0.00 0.38 0.30 -0.08 12 6 -0.03 -0.02 -0.03 -0.02 -0.02 0.03 -0.02 -0.05 0.06 13 6 -0.01 -0.02 0.12 -0.06 -0.05 -0.02 -0.06 0.01 0.00 14 1 0.02 -0.02 0.01 0.23 -0.02 -0.07 -0.14 -0.06 0.20 15 1 -0.23 0.14 -0.42 -0.21 0.31 0.18 -0.14 0.08 -0.15 16 1 -0.02 0.02 -0.47 0.38 -0.03 0.06 0.02 0.00 0.24 16 17 18 AG AU AG Frequencies -- 1033.1270 1035.7630 1042.4749 Red. masses -- 2.5389 1.0877 1.3067 Frc consts -- 1.5966 0.6875 0.8367 IR Inten -- 0.0000 19.6694 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.02 0.01 0.05 -0.02 0.01 -0.09 2 6 -0.03 -0.02 0.01 0.00 -0.01 -0.01 0.01 -0.01 0.01 3 1 -0.03 0.00 -0.21 -0.05 0.04 -0.54 0.20 -0.02 0.55 4 1 0.02 0.00 -0.26 -0.02 0.01 -0.34 0.10 -0.02 0.28 5 1 -0.03 0.09 0.25 0.03 0.03 0.24 -0.05 0.02 -0.18 6 6 0.15 -0.07 0.20 -0.01 0.00 0.01 0.00 -0.01 0.07 7 1 0.35 -0.04 0.10 0.08 0.01 0.03 0.04 0.00 -0.06 8 1 0.15 -0.18 0.23 -0.11 -0.05 -0.01 -0.03 -0.09 0.08 9 6 -0.15 0.07 -0.20 -0.01 0.00 0.01 0.00 0.01 -0.07 10 1 -0.35 0.04 -0.10 0.08 0.01 0.03 -0.04 0.00 0.06 11 1 -0.15 0.18 -0.23 -0.11 -0.05 -0.01 0.03 0.09 -0.08 12 6 0.02 0.00 0.02 0.02 0.01 0.05 0.02 -0.01 0.09 13 6 0.03 0.02 -0.01 0.00 -0.01 -0.01 -0.01 0.01 -0.01 14 1 0.03 0.00 0.21 -0.05 0.04 -0.54 -0.20 0.02 -0.55 15 1 0.03 -0.09 -0.25 0.03 0.03 0.24 0.05 -0.02 0.18 16 1 -0.02 0.00 0.26 -0.02 0.01 -0.34 -0.10 0.02 -0.28 19 20 21 AU AG AU Frequencies -- 1068.0827 1203.2418 1250.5179 Red. masses -- 1.3459 2.0958 1.4151 Frc consts -- 0.9046 1.7878 1.3038 IR Inten -- 9.5868 0.0000 0.5922 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 -0.04 0.06 0.13 -0.01 0.06 0.08 0.02 2 6 -0.01 -0.05 0.00 -0.05 -0.06 0.01 -0.04 -0.03 0.01 3 1 0.40 0.07 0.09 0.29 0.13 -0.06 0.07 0.08 -0.06 4 1 0.29 -0.04 0.01 0.26 -0.03 -0.07 0.14 -0.02 -0.02 5 1 -0.13 0.17 0.00 -0.18 0.21 0.06 -0.13 0.14 0.00 6 6 -0.06 -0.04 0.02 -0.02 -0.15 -0.02 -0.03 -0.07 -0.03 7 1 0.27 -0.01 0.13 -0.24 -0.17 0.25 -0.42 -0.11 0.03 8 1 -0.30 -0.06 -0.05 -0.07 0.15 -0.11 0.45 0.11 0.08 9 6 -0.06 -0.04 0.02 0.02 0.15 0.02 -0.03 -0.07 -0.03 10 1 0.27 -0.01 0.13 0.24 0.17 -0.25 -0.42 -0.11 0.03 11 1 -0.30 -0.06 -0.05 0.07 -0.15 0.11 0.45 0.11 0.08 12 6 0.02 0.07 -0.04 -0.06 -0.13 0.01 0.06 0.08 0.02 13 6 -0.01 -0.05 0.00 0.05 0.06 -0.01 -0.04 -0.03 0.01 14 1 0.40 0.07 0.09 -0.29 -0.13 0.06 0.07 0.08 -0.06 15 1 -0.13 0.17 0.00 0.18 -0.21 -0.06 -0.13 0.14 0.00 16 1 0.29 -0.04 0.01 -0.26 0.03 0.07 0.14 -0.02 -0.02 22 23 24 AU AG AG Frequencies -- 1288.8538 1323.1738 1338.5604 Red. masses -- 1.2804 1.1080 1.2607 Frc consts -- 1.2531 1.1429 1.3309 IR Inten -- 6.4148 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.03 0.02 -0.01 0.01 -0.02 -0.06 0.00 2 6 0.01 0.03 0.00 -0.02 0.03 0.01 -0.01 0.07 0.01 3 1 0.18 -0.03 -0.07 0.26 -0.01 -0.10 0.53 -0.07 -0.13 4 1 -0.07 0.02 0.04 -0.14 0.03 0.04 -0.25 0.06 0.07 5 1 0.06 -0.08 -0.07 -0.04 0.06 0.01 0.03 -0.02 -0.01 6 6 -0.08 0.01 -0.04 -0.03 0.02 0.03 0.01 -0.04 -0.02 7 1 0.45 0.05 0.14 -0.35 -0.01 -0.15 0.23 -0.02 0.14 8 1 0.44 0.03 0.11 0.45 -0.03 0.20 -0.18 0.04 -0.10 9 6 -0.08 0.01 -0.04 0.03 -0.02 -0.03 -0.01 0.04 0.02 10 1 0.45 0.05 0.14 0.35 0.01 0.15 -0.23 0.02 -0.14 11 1 0.44 0.03 0.11 -0.45 0.03 -0.20 0.18 -0.04 0.10 12 6 -0.02 -0.03 0.03 -0.02 0.01 -0.01 0.02 0.06 0.00 13 6 0.01 0.03 0.00 0.02 -0.03 -0.01 0.01 -0.07 -0.01 14 1 0.18 -0.03 -0.07 -0.26 0.01 0.10 -0.53 0.07 0.13 15 1 0.06 -0.08 -0.07 0.04 -0.06 -0.01 -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 -- 1342.5252 1384.0262 1473.7118 Red. masses -- 1.2417 1.4042 1.1808 Frc consts -- 1.3186 1.5847 1.5109 IR Inten -- 1.3997 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.01 -0.01 0.02 0.02 -0.07 0.01 0.02 2 6 0.03 -0.07 -0.01 0.01 -0.01 -0.01 -0.01 0.02 0.01 3 1 -0.55 0.06 0.15 0.00 0.02 0.01 0.17 0.01 -0.06 4 1 0.30 -0.06 -0.08 0.14 -0.01 -0.01 0.39 0.03 -0.11 5 1 0.03 -0.06 -0.02 0.07 -0.11 -0.05 0.22 -0.40 -0.08 6 6 -0.03 0.02 -0.01 -0.12 -0.03 -0.02 0.03 -0.01 0.01 7 1 0.20 0.05 0.03 0.45 0.02 0.22 -0.09 -0.01 -0.19 8 1 0.07 0.00 0.03 0.41 0.00 0.14 0.01 0.17 -0.05 9 6 -0.03 0.02 -0.01 0.12 0.03 0.02 -0.03 0.01 -0.01 10 1 0.20 0.05 0.03 -0.45 -0.02 -0.22 0.09 0.01 0.19 11 1 0.07 0.00 0.03 -0.41 0.00 -0.14 -0.01 -0.17 0.05 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 0.01 0.01 -0.02 -0.01 14 1 -0.55 0.06 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 0.05 -0.22 0.40 0.08 16 1 0.30 -0.06 -0.08 -0.14 0.01 0.01 -0.39 -0.03 0.11 28 29 30 AU AG AU Frequencies -- 1476.1841 1509.1223 1523.4802 Red. masses -- 1.1823 1.1108 1.1071 Frc consts -- 1.5179 1.4905 1.5140 IR Inten -- 1.5114 0.0000 5.6329 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 2 6 0.02 -0.02 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 3 1 -0.20 -0.01 0.06 0.05 0.00 0.00 0.02 0.00 0.02 4 1 -0.41 -0.03 0.11 0.12 0.01 -0.02 0.08 0.01 -0.01 5 1 -0.23 0.42 0.08 0.07 -0.12 -0.03 0.04 -0.08 -0.02 6 6 -0.03 0.01 -0.01 0.03 0.04 -0.04 0.02 0.04 -0.04 7 1 0.08 0.02 0.11 -0.20 -0.01 0.44 -0.16 0.00 0.46 8 1 -0.01 -0.12 0.04 -0.02 -0.47 0.09 0.00 -0.48 0.10 9 6 -0.03 0.01 -0.01 -0.03 -0.04 0.04 0.02 0.04 -0.04 10 1 0.08 0.02 0.11 0.20 0.01 -0.44 -0.16 0.00 0.46 11 1 -0.01 -0.12 0.04 0.02 0.47 -0.09 0.00 -0.48 0.10 12 6 0.07 -0.01 -0.02 0.02 0.00 0.00 -0.01 0.00 0.00 13 6 0.02 -0.02 -0.01 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 0.42 0.08 -0.07 0.12 0.03 0.04 -0.08 -0.02 16 1 -0.41 -0.03 0.11 -0.12 -0.01 0.02 0.08 0.01 -0.01 31 32 33 AG AU AG Frequencies -- 1731.2873 1734.5189 3022.5936 Red. masses -- 4.4538 4.5037 1.0619 Frc consts -- 7.8654 7.9833 5.7158 IR Inten -- 0.0000 18.1237 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 0.10 0.08 0.27 -0.10 -0.08 0.00 0.00 0.00 2 6 0.23 -0.12 -0.07 -0.22 0.12 0.07 0.00 0.00 0.00 3 1 0.25 0.13 -0.06 -0.26 -0.13 0.06 0.00 -0.02 0.00 4 1 -0.31 -0.18 0.07 0.30 0.17 -0.07 0.00 0.01 0.00 5 1 0.02 0.32 0.01 -0.03 -0.32 -0.01 0.00 0.00 0.00 6 6 0.04 -0.01 -0.01 -0.05 0.00 0.01 0.01 0.01 -0.05 7 1 -0.11 -0.02 0.02 0.13 0.02 -0.01 0.04 -0.32 -0.02 8 1 0.10 0.03 0.01 -0.07 -0.03 0.01 -0.18 0.16 0.58 9 6 -0.04 0.01 0.01 -0.05 0.00 0.01 -0.01 -0.01 0.05 10 1 0.11 0.02 -0.02 0.13 0.02 -0.01 -0.04 0.32 0.02 11 1 -0.10 -0.03 -0.01 -0.07 -0.03 0.01 0.18 -0.16 -0.58 12 6 0.26 -0.10 -0.08 0.27 -0.10 -0.08 0.00 0.00 0.00 13 6 -0.23 0.12 0.07 -0.22 0.12 0.07 0.00 0.00 0.00 14 1 -0.25 -0.13 0.06 -0.26 -0.13 0.06 0.00 0.02 0.00 15 1 -0.02 -0.32 -0.01 -0.03 -0.32 -0.01 0.00 0.00 0.00 16 1 0.31 0.18 -0.07 0.30 0.17 -0.07 0.00 -0.01 0.00 34 35 36 AU AG AU Frequencies -- 3032.2004 3061.3961 3081.2925 Red. masses -- 1.0613 1.0983 1.1026 Frc consts -- 5.7490 6.0649 6.1677 IR Inten -- 53.5339 0.0000 35.5679 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 0.01 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 0.01 0.00 0.00 0.05 0.00 0.00 -0.12 -0.01 4 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 6 6 0.01 0.02 -0.04 -0.01 0.06 0.02 0.01 -0.06 -0.03 7 1 0.04 -0.38 -0.02 0.06 -0.63 -0.02 -0.06 0.58 0.01 8 1 -0.17 0.15 0.55 0.09 -0.07 -0.29 -0.11 0.08 0.34 9 6 0.01 0.02 -0.04 0.01 -0.06 -0.02 0.01 -0.06 -0.03 10 1 0.04 -0.38 -0.02 -0.06 0.63 0.02 -0.06 0.58 0.01 11 1 -0.17 0.15 0.55 -0.09 0.07 0.29 -0.11 0.08 0.34 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 -0.01 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 -- 3136.1985 3137.3066 3155.2961 Red. masses -- 1.0832 1.0832 1.0665 Frc consts -- 6.2771 6.2814 6.2558 IR Inten -- 0.0000 56.3590 14.5628 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.00 -0.06 0.00 0.01 -0.02 0.00 2 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.03 0.01 3 1 0.01 0.67 0.03 0.01 0.67 0.03 0.00 0.17 0.01 4 1 0.00 0.10 0.00 0.00 0.10 0.00 0.01 -0.55 -0.03 5 1 -0.14 -0.09 0.03 -0.14 -0.09 0.03 0.34 0.21 -0.08 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.04 0.00 -0.01 0.10 0.00 0.00 0.01 0.00 8 1 -0.01 0.01 0.03 -0.02 0.01 0.05 -0.01 0.00 0.01 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 -0.04 0.00 -0.01 0.10 0.00 0.00 0.01 0.00 11 1 0.01 -0.01 -0.03 -0.02 0.01 0.05 -0.01 0.00 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 -0.03 0.01 0.67 0.03 0.00 0.17 0.01 15 1 0.14 0.09 -0.03 -0.14 -0.09 0.03 0.34 0.21 -0.08 16 1 0.00 -0.10 0.00 0.00 0.10 0.00 0.01 -0.55 -0.03 40 41 42 AG AG AU Frequencies -- 3155.5557 3233.5577 3233.5857 Red. masses -- 1.0667 1.1155 1.1155 Frc consts -- 6.2584 6.8722 6.8724 IR Inten -- 0.0000 0.0000 45.5672 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 2 6 0.04 -0.03 -0.01 -0.04 -0.06 0.01 0.04 0.06 -0.01 3 1 0.00 -0.17 -0.01 0.00 0.08 0.00 0.00 -0.08 0.00 4 1 -0.01 0.55 0.03 -0.02 0.43 0.03 0.02 -0.43 -0.03 5 1 -0.34 -0.21 0.08 0.47 0.27 -0.11 -0.47 -0.27 0.11 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 8 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 11 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 6 -0.04 0.03 0.01 0.04 0.06 -0.01 0.04 0.06 -0.01 14 1 0.00 0.17 0.01 0.00 -0.08 0.00 0.00 -0.08 0.00 15 1 0.34 0.21 -0.08 -0.47 -0.27 0.11 -0.47 -0.27 0.11 16 1 0.01 -0.55 -0.03 0.02 -0.43 -0.03 0.02 -0.43 -0.03 ------------------- - 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 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 -- 110.905021351.915331372.92336 X 0.99998 -0.00379 -0.00548 Y 0.00371 0.99989 -0.01431 Z 0.00553 0.01428 0.99988 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78097 0.06407 0.06309 Rotational constants (GHZ): 16.27285 1.33495 1.31452 Zero-point vibrational energy 374155.3 (Joules/Mol) 89.42527 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.34 116.33 174.59 317.46 501.90 (Kelvin) 567.69 665.25 900.20 963.33 1134.07 1349.85 1350.37 1352.55 1354.39 1441.80 1486.44 1490.23 1499.89 1536.73 1731.19 1799.21 1854.37 1903.75 1925.89 1931.59 1991.30 2120.34 2123.90 2171.29 2191.95 2490.93 2495.58 4348.83 4362.65 4404.66 4433.29 4512.28 4513.88 4539.76 4540.14 4652.36 4652.40 Zero-point correction= 0.142508 (Hartree/Particle) Thermal correction to Energy= 0.149856 Thermal correction to Enthalpy= 0.150800 Thermal correction to Gibbs Free Energy= 0.110929 Sum of electronic and zero-point Energies= -234.469202 Sum of electronic and thermal Energies= -234.461855 Sum of electronic and thermal Enthalpies= -234.460910 Sum of electronic and thermal Free Energies= -234.500782 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.036 25.461 83.916 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.259 19.500 17.964 Vibration 1 0.599 1.966 4.046 Vibration 2 0.600 1.962 3.870 Vibration 3 0.609 1.931 3.079 Vibration 4 0.647 1.810 1.954 Vibration 5 0.726 1.578 1.171 Vibration 6 0.762 1.482 0.983 Vibration 7 0.820 1.334 0.759 Q Log10(Q) Ln(Q) Total Bot 0.947181D-51 -51.023567 -117.486105 Total V=0 0.335376D+15 14.525532 33.446273 Vib (Bot) 0.199533D-63 -63.699984 -146.674634 Vib (Bot) 1 0.278885D+01 0.445425 1.025628 Vib (Bot) 2 0.254679D+01 0.405994 0.934836 Vib (Bot) 3 0.168355D+01 0.226225 0.520903 Vib (Bot) 4 0.896246D+00 -0.047573 -0.109540 Vib (Bot) 5 0.529290D+00 -0.276307 -0.636219 Vib (Bot) 6 0.453515D+00 -0.343409 -0.790728 Vib (Bot) 7 0.367134D+00 -0.435176 -1.002030 Vib (V=0) 0.706504D+02 1.849114 4.257743 Vib (V=0) 1 0.333331D+01 0.522876 1.203967 Vib (V=0) 2 0.309541D+01 0.490718 1.129921 Vib (V=0) 3 0.225623D+01 0.353383 0.813693 Vib (V=0) 4 0.152628D+01 0.183635 0.422836 Vib (V=0) 5 0.122811D+01 0.089238 0.205478 Vib (V=0) 6 0.117504D+01 0.070052 0.161300 Vib (V=0) 7 0.112031D+01 0.049339 0.113607 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162413D+06 5.210620 11.997896 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070653 -0.000013777 0.000032130 2 6 0.000081297 -0.000020252 -0.000024594 3 1 0.000021442 0.000025786 0.000008043 4 1 0.000014732 0.000000442 -0.000007669 5 1 -0.000024315 -0.000009610 0.000021544 6 6 -0.000156979 0.000122632 -0.000179370 7 1 0.000010709 -0.000057996 0.000036172 8 1 0.000022083 -0.000018341 0.000044203 9 6 0.000156979 -0.000122632 0.000179370 10 1 -0.000010709 0.000057996 -0.000036172 11 1 -0.000022083 0.000018341 -0.000044203 12 6 0.000070653 0.000013777 -0.000032130 13 6 -0.000081297 0.000020252 0.000024594 14 1 -0.000021442 -0.000025786 -0.000008043 15 1 0.000024315 0.000009610 -0.000021544 16 1 -0.000014732 -0.000000442 0.000007669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179370 RMS 0.000063203 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 --- 0.00053 0.00068 0.00135 0.00353 0.01124 Eigenvalues --- 0.01252 0.01452 0.02852 0.02992 0.03446 Eigenvalues --- 0.04582 0.04836 0.06021 0.06189 0.06669 Eigenvalues --- 0.07622 0.08228 0.08784 0.08860 0.11709 Eigenvalues --- 0.13022 0.14217 0.15227 0.17131 0.17255 Eigenvalues --- 0.20256 0.21386 0.24101 0.30961 0.43221 Eigenvalues --- 0.50984 0.58351 0.58575 0.69703 0.74550 Eigenvalues --- 0.81653 0.82383 0.84162 0.95190 0.96793 Eigenvalues --- 1.48185 1.48208 Angle between quadratic step and forces= 72.77 degrees. ClnCor: largest displacement from symmetrization is 1.42D-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 -0.000003 0.000013 -0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.55123 -0.00007 0.00000 0.00018 0.00019 3.55141 Y1 0.83344 -0.00001 0.00000 -0.00017 -0.00019 0.83325 Z1 0.34423 0.00003 0.00000 -0.00019 -0.00024 0.34399 X2 5.66726 0.00008 0.00000 0.00040 0.00040 5.66765 Y2 -0.38137 -0.00002 0.00000 -0.00006 -0.00010 -0.38146 Z2 -0.28531 -0.00002 0.00000 -0.00010 -0.00017 -0.28549 X3 3.57043 0.00002 0.00000 0.00085 0.00088 3.57131 Y3 2.89455 0.00003 0.00000 -0.00011 -0.00013 2.89442 Z3 0.43605 0.00001 0.00000 0.00044 0.00039 0.43644 X4 5.73851 0.00001 0.00000 0.00084 0.00082 5.73933 Y4 -2.43370 0.00000 0.00000 0.00000 -0.00003 -2.43373 Z4 -0.40407 -0.00001 0.00000 -0.00092 -0.00100 -0.40506 X5 7.41190 -0.00002 0.00000 0.00035 0.00035 7.41224 Y5 0.62088 -0.00001 0.00000 0.00035 0.00030 0.62118 Z5 -0.69806 0.00002 0.00000 0.00107 0.00097 -0.69709 X6 1.05902 -0.00016 0.00000 -0.00015 -0.00014 1.05888 Y6 -0.40411 0.00012 0.00000 0.00031 0.00031 -0.40380 Z6 0.92519 -0.00018 0.00000 -0.00033 -0.00035 0.92484 X7 1.27348 0.00001 0.00000 -0.00008 -0.00008 1.27340 Y7 -2.46711 -0.00006 0.00000 0.00009 0.00008 -2.46703 Z7 0.87884 0.00004 0.00000 0.00091 0.00089 0.87973 X8 0.45936 0.00002 0.00000 0.00076 0.00080 0.46016 Y8 0.09039 -0.00002 0.00000 0.00055 0.00055 0.09094 Z8 2.85235 0.00004 0.00000 0.00003 0.00002 2.85238 X9 -1.05902 0.00016 0.00000 0.00015 0.00014 -1.05888 Y9 0.40411 -0.00012 0.00000 -0.00031 -0.00031 0.40380 Z9 -0.92519 0.00018 0.00000 0.00033 0.00035 -0.92484 X10 -1.27348 -0.00001 0.00000 0.00008 0.00008 -1.27340 Y10 2.46711 0.00006 0.00000 -0.00009 -0.00008 2.46703 Z10 -0.87884 -0.00004 0.00000 -0.00091 -0.00089 -0.87973 X11 -0.45936 -0.00002 0.00000 -0.00076 -0.00080 -0.46016 Y11 -0.09039 0.00002 0.00000 -0.00055 -0.00055 -0.09094 Z11 -2.85235 -0.00004 0.00000 -0.00003 -0.00002 -2.85238 X12 -3.55123 0.00007 0.00000 -0.00018 -0.00019 -3.55141 Y12 -0.83344 0.00001 0.00000 0.00017 0.00019 -0.83325 Z12 -0.34423 -0.00003 0.00000 0.00019 0.00024 -0.34399 X13 -5.66726 -0.00008 0.00000 -0.00040 -0.00040 -5.66765 Y13 0.38137 0.00002 0.00000 0.00006 0.00010 0.38146 Z13 0.28531 0.00002 0.00000 0.00010 0.00017 0.28549 X14 -3.57043 -0.00002 0.00000 -0.00085 -0.00088 -3.57131 Y14 -2.89455 -0.00003 0.00000 0.00011 0.00013 -2.89442 Z14 -0.43605 -0.00001 0.00000 -0.00044 -0.00039 -0.43644 X15 -7.41190 0.00002 0.00000 -0.00035 -0.00035 -7.41224 Y15 -0.62088 0.00001 0.00000 -0.00035 -0.00030 -0.62118 Z15 0.69806 -0.00002 0.00000 -0.00107 -0.00097 0.69709 X16 -5.73851 -0.00001 0.00000 -0.00084 -0.00082 -5.73933 Y16 2.43370 0.00000 0.00000 0.00000 0.00003 2.43373 Z16 0.40407 0.00001 0.00000 0.00092 0.00100 0.40506 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.000996 0.001800 YES RMS Displacement 0.000503 0.001200 YES Predicted change in Energy=-2.245817D-07 Optimization completed. -- Stationary point found. 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M. S. GORDON, OCT. 5, 1984 Job cpu time: 0 days 0 hours 3 minutes 27.7 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 10 15:26:26 2014.