Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6248. 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. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 12-Nov-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\{anti_2_freq}.chk Default route: MaxDisk=10GB ------------------------------------------------------------ # freq b3lyp/6-31g geom=connectivity integral=grid=ultrafine ------------------------------------------------------------ 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=6,11=2,16=1,25=1,30=1,71=2,74=-5,75=-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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.56272 0.17963 0.5056 H 0.24563 -0.15799 1.50366 H 0.66988 1.27157 0.56084 C -0.56272 -0.17963 -0.5056 H -0.66988 -1.27157 -0.56084 H -0.24563 0.15799 -1.50366 C -1.88597 0.44715 -0.14808 H -1.89678 1.53829 -0.11509 C -3.00743 -0.22598 0.13491 H -3.04214 -1.31306 0.11541 H -3.93294 0.28027 0.39269 C 1.88597 -0.44715 0.14808 H 1.89678 -1.53829 0.11509 C 3.00743 0.22598 -0.13491 H 3.93294 -0.28027 -0.39269 H 3.04214 1.31306 -0.11541 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 0.562715 0.179629 0.505595 2 1 0 0.245627 -0.157990 1.503657 3 1 0 0.669881 1.271567 0.560835 4 6 0 -0.562715 -0.179629 -0.505595 5 1 0 -0.669881 -1.271567 -0.560835 6 1 0 -0.245627 0.157990 -1.503657 7 6 0 -1.885965 0.447150 -0.148076 8 1 0 -1.896780 1.538289 -0.115087 9 6 0 -3.007431 -0.225984 0.134915 10 1 0 -3.042138 -1.313059 0.115412 11 1 0 -3.932944 0.280267 0.392687 12 6 0 1.885965 -0.447150 0.148076 13 1 0 1.896780 -1.538289 0.115087 14 6 0 3.007431 0.225984 -0.134915 15 1 0 3.932944 -0.280267 -0.392687 16 1 0 3.042138 1.313059 -0.115412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100299 0.000000 3 H 1.098574 1.764239 0.000000 4 C 1.555046 2.165867 2.182325 0.000000 5 H 2.182325 2.518003 3.085554 1.098574 0.000000 6 H 2.165867 3.063512 2.518003 1.100299 1.764239 7 C 2.548507 2.763711 2.777511 1.507204 2.145511 8 H 2.877554 3.176098 2.667538 2.209857 3.098268 9 C 3.612184 3.529938 3.993331 2.527655 2.653573 10 H 3.921139 3.751107 4.545084 2.796042 2.467111 11 H 4.498202 4.345891 4.711364 3.518075 3.736973 12 C 1.507204 2.147539 2.145511 2.548507 2.777511 13 H 2.209857 2.561183 3.098268 2.877554 2.667538 14 C 2.527655 3.234179 2.653573 3.612184 3.993331 15 H 3.518075 4.148178 3.736973 4.498202 4.711364 16 H 2.796042 3.550471 2.467111 3.921139 4.545084 6 7 8 9 10 6 H 0.000000 7 C 2.147539 0.000000 8 H 2.561183 1.091691 0.000000 9 C 3.234179 1.338237 2.099692 0.000000 10 H 3.550471 2.122380 3.081422 1.087804 0.000000 11 H 4.148178 2.123769 2.446716 1.085960 1.846375 12 C 2.763711 3.887793 4.280231 4.898409 5.003705 13 H 3.176098 4.280231 4.889724 5.076792 4.944051 14 C 3.529938 4.898409 5.076792 6.037851 6.247288 15 H 4.345891 5.869299 6.113091 6.960611 7.069412 16 H 3.751107 5.003705 4.944051 6.247288 6.630852 11 12 13 14 15 11 H 0.000000 12 C 5.869299 0.000000 13 H 6.113091 1.091691 0.000000 14 C 6.960611 1.338237 2.099692 0.000000 15 H 7.924846 2.123769 2.446716 1.085960 0.000000 16 H 7.069412 2.122380 3.081422 1.087804 1.846375 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 0.562715 0.179629 0.505595 2 1 0 0.245627 -0.157990 1.503657 3 1 0 0.669881 1.271567 0.560835 4 6 0 -0.562715 -0.179629 -0.505595 5 1 0 -0.669881 -1.271567 -0.560835 6 1 0 -0.245627 0.157990 -1.503657 7 6 0 -1.885965 0.447150 -0.148076 8 1 0 -1.896780 1.538289 -0.115087 9 6 0 -3.007431 -0.225984 0.134915 10 1 0 -3.042138 -1.313059 0.115412 11 1 0 -3.932944 0.280267 0.392687 12 6 0 1.885965 -0.447150 0.148076 13 1 0 1.896780 -1.538289 0.115087 14 6 0 3.007431 0.225984 -0.134915 15 1 0 3.932944 -0.280267 -0.392687 16 1 0 3.042138 1.313059 -0.115412 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2215292 1.3272356 1.3069305 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9939141422 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= 74 RedAO= T EigKep= 3.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) (AU) (AG) (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) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -234.559704580 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0061 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=5790942. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 7.67D+01 5.79D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 1.28D+01 9.12D-01. 27 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 4.63D-01 1.23D-01. 27 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 3.29D-03 1.09D-02. 27 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 9.49D-06 4.23D-04. 15 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 8.30D-09 1.10D-05. 3 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 6.42D-12 3.34D-07. 1 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 4.04D-15 7.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.73D-15 Solved reduced A of dimension 154 with 27 vectors. Isotropic polarizability for W= 0.000000 62.37 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 (AU) (AG) (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) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18545 -10.18543 -10.18324 -10.18313 -10.17254 Alpha occ. eigenvalues -- -10.17254 -0.81136 -0.77188 -0.71271 -0.63349 Alpha occ. eigenvalues -- -0.55829 -0.54956 -0.47720 -0.46110 -0.44234 Alpha occ. eigenvalues -- -0.40362 -0.40283 -0.38156 -0.35140 -0.33861 Alpha occ. eigenvalues -- -0.33001 -0.26066 -0.24745 Alpha virt. eigenvalues -- 0.01853 0.02598 0.10948 0.11310 0.12772 Alpha virt. eigenvalues -- 0.14645 0.15077 0.15753 0.18697 0.18726 Alpha virt. eigenvalues -- 0.19154 0.20511 0.24126 0.29709 0.31282 Alpha virt. eigenvalues -- 0.37515 0.37802 0.51112 0.53619 0.54642 Alpha virt. eigenvalues -- 0.55110 0.56899 0.59160 0.62540 0.62968 Alpha virt. eigenvalues -- 0.66087 0.67259 0.70883 0.71126 0.71903 Alpha virt. eigenvalues -- 0.76224 0.79256 0.81434 0.85460 0.87027 Alpha virt. eigenvalues -- 0.90300 0.90670 0.94141 0.95225 0.96386 Alpha virt. eigenvalues -- 0.96970 0.99070 1.00336 1.03521 1.14084 Alpha virt. eigenvalues -- 1.22045 1.23455 1.36524 1.37189 1.41494 Alpha virt. eigenvalues -- 1.61970 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.139063 0.366614 0.374507 0.303384 -0.041862 -0.046741 2 H 0.366614 0.606959 -0.036577 -0.046741 -0.004790 0.006206 3 H 0.374507 -0.036577 0.608856 -0.041862 0.005277 -0.004790 4 C 0.303384 -0.046741 -0.041862 5.139063 0.374507 0.366614 5 H -0.041862 -0.004790 0.005277 0.374507 0.608856 -0.036577 6 H -0.046741 0.006206 -0.004790 0.366614 -0.036577 0.606959 7 C -0.043391 0.000634 -0.001581 0.346884 -0.044650 -0.036545 8 H -0.002138 -0.000237 0.003890 -0.053855 0.005020 -0.002143 9 C -0.001160 0.001681 0.000086 -0.038250 -0.005178 0.000857 10 H 0.000189 0.000071 0.000016 -0.011369 0.006146 0.000182 11 H -0.000107 -0.000053 0.000008 0.004762 0.000114 -0.000208 12 C 0.346884 -0.036545 -0.044650 -0.043391 -0.001581 0.000634 13 H -0.053855 -0.002143 0.005020 -0.002138 0.003890 -0.000237 14 C -0.038250 0.000857 -0.005178 -0.001160 0.000086 0.001681 15 H 0.004762 -0.000208 0.000114 -0.000107 0.000008 -0.000053 16 H -0.011369 0.000182 0.006146 0.000189 0.000016 0.000071 7 8 9 10 11 12 1 C -0.043391 -0.002138 -0.001160 0.000189 -0.000107 0.346884 2 H 0.000634 -0.000237 0.001681 0.000071 -0.000053 -0.036545 3 H -0.001581 0.003890 0.000086 0.000016 0.000008 -0.044650 4 C 0.346884 -0.053855 -0.038250 -0.011369 0.004762 -0.043391 5 H -0.044650 0.005020 -0.005178 0.006146 0.000114 -0.001581 6 H -0.036545 -0.002143 0.000857 0.000182 -0.000208 0.000634 7 C 4.860322 0.370679 0.648069 -0.040185 -0.026325 0.004857 8 H 0.370679 0.609015 -0.045469 0.005558 -0.007380 0.000060 9 C 0.648069 -0.045469 4.999685 0.374874 0.365961 -0.000072 10 H -0.040185 0.005558 0.374874 0.585067 -0.041580 -0.000004 11 H -0.026325 -0.007380 0.365961 -0.041580 0.581275 0.000002 12 C 0.004857 0.000060 -0.000072 -0.000004 0.000002 4.860322 13 H 0.000060 0.000004 0.000001 -0.000001 0.000000 0.370679 14 C -0.000072 0.000001 0.000000 0.000000 0.000000 0.648069 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.026325 16 H -0.000004 -0.000001 0.000000 0.000000 0.000000 -0.040185 13 14 15 16 1 C -0.053855 -0.038250 0.004762 -0.011369 2 H -0.002143 0.000857 -0.000208 0.000182 3 H 0.005020 -0.005178 0.000114 0.006146 4 C -0.002138 -0.001160 -0.000107 0.000189 5 H 0.003890 0.000086 0.000008 0.000016 6 H -0.000237 0.001681 -0.000053 0.000071 7 C 0.000060 -0.000072 0.000002 -0.000004 8 H 0.000004 0.000001 0.000000 -0.000001 9 C 0.000001 0.000000 0.000000 0.000000 10 H -0.000001 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.370679 0.648069 -0.026325 -0.040185 13 H 0.609015 -0.045469 -0.007380 0.005558 14 C -0.045469 4.999685 0.365961 0.374874 15 H -0.007380 0.365961 0.581275 -0.041580 16 H 0.005558 0.374874 -0.041580 0.585067 Mulliken charges: 1 1 C -0.296530 2 H 0.144091 3 H 0.130716 4 C -0.296530 5 H 0.130716 6 H 0.144091 7 C -0.038753 8 H 0.116995 9 C -0.301085 10 H 0.121036 11 H 0.123530 12 C -0.038753 13 H 0.116995 14 C -0.301085 15 H 0.123530 16 H 0.121036 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021723 4 C -0.021723 7 C 0.078242 9 C -0.056519 12 C 0.078242 14 C -0.056519 APT charges: 1 1 C 0.085227 2 H -0.034371 3 H -0.032703 4 C 0.085227 5 H -0.032703 6 H -0.034371 7 C 0.064187 8 H -0.006322 9 C -0.121408 10 H 0.025757 11 H 0.019634 12 C 0.064187 13 H -0.006322 14 C -0.121408 15 H 0.019634 16 H 0.025757 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.018153 4 C 0.018153 7 C 0.057865 9 C -0.076018 12 C 0.057865 14 C -0.076018 Electronic spatial extent (au): = 931.2340 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= -38.5760 YY= -35.9652 ZZ= -40.7960 XY= -0.1109 XZ= -1.1522 YZ= -0.0651 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1302 YY= 2.4805 ZZ= -2.3503 XY= -0.1109 XZ= -1.1522 YZ= -0.0651 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= -1048.4768 YYYY= -100.6461 ZZZZ= -84.6904 XXXY= -7.5094 XXXZ= -28.4455 YYYX= -0.6942 YYYZ= -1.0401 ZZZX= 0.1692 ZZZY= -2.0032 XXYY= -188.9319 XXZZ= -217.9947 YYZZ= -33.4806 XXYZ= 1.6477 YYXZ= -0.4009 ZZXY= -0.8762 N-N= 2.109939141422D+02 E-N=-9.647273014382D+02 KE= 2.331488429307D+02 Symmetry AG KE= 1.181512091467D+02 Symmetry AU KE= 1.149976337840D+02 Exact polarizability: 92.138 9.210 58.640 -9.902 -1.263 36.340 Approx polarizability: 115.818 21.241 85.850 -16.964 -4.665 48.573 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 --- -6.4461 -3.0223 -1.1567 -0.0007 -0.0007 0.0006 Low frequencies --- 71.1447 79.3770 116.3713 Diagonal vibrational polarizability: 1.6107558 1.0425206 4.6384675 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 -- 71.1447 79.3770 116.3709 Red. masses -- 2.6942 2.6568 2.4471 Frc consts -- 0.0080 0.0099 0.0195 IR Inten -- 0.0189 0.1123 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.13 0.01 0.18 -0.05 -0.06 -0.09 0.10 2 1 0.05 0.02 0.13 -0.05 0.30 -0.03 -0.18 -0.25 0.00 3 1 0.04 0.01 0.11 0.11 0.18 -0.15 -0.06 -0.10 0.29 4 6 0.03 0.01 0.13 0.01 0.18 -0.05 0.06 0.09 -0.10 5 1 0.04 0.01 0.11 0.11 0.18 -0.15 0.06 0.10 -0.29 6 1 0.05 0.02 0.13 -0.05 0.30 -0.03 0.18 0.25 0.00 7 6 0.02 0.00 0.10 -0.05 0.00 0.05 0.03 0.04 -0.13 8 1 0.07 -0.01 0.32 -0.19 -0.01 0.18 -0.06 0.04 -0.29 9 6 -0.06 0.00 -0.21 0.04 -0.18 0.00 0.12 -0.02 0.10 10 1 -0.11 0.00 -0.45 0.18 -0.18 -0.12 0.23 -0.03 0.27 11 1 -0.07 -0.01 -0.25 -0.02 -0.33 0.09 0.10 -0.07 0.12 12 6 0.02 0.00 0.10 -0.05 0.00 0.05 -0.03 -0.04 0.13 13 1 0.07 -0.01 0.32 -0.19 -0.01 0.18 0.06 -0.04 0.29 14 6 -0.06 0.00 -0.21 0.04 -0.18 0.00 -0.12 0.02 -0.10 15 1 -0.07 -0.01 -0.25 -0.02 -0.33 0.09 -0.10 0.07 -0.12 16 1 -0.11 0.00 -0.45 0.18 -0.18 -0.12 -0.23 0.03 -0.27 4 5 6 AU AG AG Frequencies -- 223.9700 354.9738 402.7700 Red. masses -- 1.7854 2.5502 1.9812 Frc consts -- 0.0528 0.1893 0.1894 IR Inten -- 0.1773 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.14 -0.07 0.08 0.01 0.06 -0.03 -0.08 2 1 0.10 -0.05 0.13 -0.11 0.22 0.04 0.09 0.17 0.00 3 1 0.03 0.03 0.21 -0.06 0.09 -0.15 0.23 -0.04 -0.24 4 6 0.02 0.04 0.14 0.07 -0.08 -0.01 -0.06 0.03 0.08 5 1 0.03 0.03 0.21 0.06 -0.09 0.15 -0.23 0.04 0.24 6 1 0.10 -0.05 0.13 0.11 -0.22 -0.04 -0.09 -0.17 0.00 7 6 -0.04 0.02 -0.10 0.17 -0.01 0.04 -0.03 0.15 0.02 8 1 -0.17 0.03 -0.41 0.30 -0.01 0.28 -0.12 0.15 -0.09 9 6 0.01 -0.05 -0.03 0.17 0.01 -0.02 0.08 -0.05 -0.04 10 1 0.17 -0.06 0.26 0.12 0.01 -0.27 0.38 -0.06 0.01 11 1 -0.08 -0.10 -0.27 0.21 -0.01 0.18 -0.08 -0.29 -0.15 12 6 -0.04 0.02 -0.10 -0.17 0.01 -0.04 0.03 -0.15 -0.02 13 1 -0.17 0.03 -0.41 -0.30 0.01 -0.28 0.12 -0.15 0.09 14 6 0.01 -0.05 -0.03 -0.17 -0.01 0.02 -0.08 0.05 0.04 15 1 -0.08 -0.10 -0.27 -0.21 0.01 -0.18 0.08 0.29 0.15 16 1 0.17 -0.06 0.26 -0.12 -0.01 0.27 -0.38 0.06 -0.01 7 8 9 AU AG AU Frequencies -- 471.3693 632.8786 679.9296 Red. masses -- 1.9512 1.5448 1.4706 Frc consts -- 0.2554 0.3646 0.4006 IR Inten -- 2.6711 0.0000 25.0211 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.06 0.00 -0.03 -0.01 -0.05 0.03 0.03 0.05 2 1 0.06 0.27 0.05 0.08 -0.18 -0.06 0.17 -0.13 0.04 3 1 0.29 0.05 -0.18 -0.11 -0.01 0.11 0.06 0.02 0.20 4 6 0.10 0.06 0.00 0.03 0.01 0.05 0.03 0.03 0.05 5 1 0.29 0.05 -0.18 0.11 0.01 -0.11 0.06 0.02 0.20 6 1 0.06 0.27 0.05 -0.08 0.18 0.06 0.17 -0.13 0.04 7 6 0.00 -0.13 -0.01 0.08 -0.04 0.10 -0.04 -0.01 -0.12 8 1 -0.03 -0.12 -0.10 0.03 -0.03 -0.22 0.01 -0.02 0.19 9 6 -0.10 0.03 0.02 0.03 0.01 -0.03 -0.01 -0.01 0.02 10 1 -0.33 0.03 0.18 0.05 0.01 0.31 -0.14 0.00 -0.28 11 1 -0.01 0.26 -0.10 -0.05 0.09 -0.50 0.13 0.02 0.48 12 6 0.00 -0.13 -0.01 -0.08 0.04 -0.10 -0.04 -0.01 -0.12 13 1 -0.03 -0.12 -0.10 -0.03 0.03 0.22 0.01 -0.02 0.19 14 6 -0.10 0.03 0.02 -0.03 -0.01 0.03 -0.01 -0.01 0.02 15 1 -0.01 0.26 -0.10 0.05 -0.09 0.50 0.13 0.02 0.48 16 1 -0.33 0.03 0.18 -0.05 -0.01 -0.31 -0.14 0.00 -0.28 10 11 12 AU AU AG Frequencies -- 806.4951 946.9858 956.4328 Red. masses -- 1.2222 2.3249 1.5517 Frc consts -- 0.4684 1.2284 0.8363 IR Inten -- 5.0296 0.4617 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 -0.05 0.16 -0.07 -0.05 0.01 -0.11 -0.07 2 1 -0.16 -0.39 -0.26 0.19 -0.07 -0.04 0.00 0.07 -0.02 3 1 0.05 0.02 0.46 0.17 -0.08 -0.07 0.18 -0.11 -0.18 4 6 0.04 0.05 -0.05 0.16 -0.07 -0.05 -0.01 0.11 0.07 5 1 0.05 0.02 0.46 0.17 -0.08 -0.07 -0.18 0.11 0.18 6 1 -0.16 -0.39 -0.26 0.19 -0.07 -0.04 0.00 -0.07 0.02 7 6 0.00 -0.01 0.04 -0.07 0.08 0.03 0.02 -0.03 -0.03 8 1 -0.09 -0.01 0.00 0.04 0.08 0.00 -0.22 -0.03 0.06 9 6 -0.02 -0.01 0.00 -0.11 0.03 0.03 0.05 -0.05 -0.03 10 1 -0.10 -0.01 0.05 0.29 0.01 -0.05 -0.35 -0.03 0.11 11 1 -0.01 0.06 -0.11 -0.33 -0.39 0.07 0.29 0.34 0.08 12 6 0.00 -0.01 0.04 -0.07 0.08 0.03 -0.02 0.03 0.03 13 1 -0.09 -0.01 0.00 0.04 0.08 0.00 0.22 0.03 -0.06 14 6 -0.02 -0.01 0.00 -0.11 0.03 0.03 -0.05 0.05 0.03 15 1 -0.01 0.06 -0.11 -0.33 -0.39 0.07 -0.29 -0.34 -0.08 16 1 -0.10 -0.01 0.05 0.29 0.01 -0.05 0.35 0.03 -0.11 13 14 15 AG AU AG Frequencies -- 975.3346 977.3224 1016.7142 Red. masses -- 1.3190 1.3375 1.8249 Frc consts -- 0.7393 0.7527 1.1115 IR Inten -- 0.0000 103.6473 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.00 0.00 0.00 0.16 0.04 -0.04 2 1 -0.05 0.06 0.02 -0.02 -0.01 -0.01 0.36 -0.27 -0.08 3 1 0.04 -0.02 -0.06 0.00 0.00 0.01 0.04 0.03 0.22 4 6 0.01 0.02 -0.01 0.00 0.00 0.00 -0.16 -0.04 0.04 5 1 -0.04 0.02 0.06 0.00 0.00 0.01 -0.04 -0.03 -0.22 6 1 0.05 -0.06 -0.02 -0.02 -0.01 -0.01 -0.36 0.27 0.08 7 6 -0.01 0.00 -0.02 0.01 0.00 0.03 0.03 -0.04 -0.04 8 1 -0.07 0.00 -0.01 0.01 0.00 0.04 0.12 -0.04 -0.28 9 6 0.03 -0.01 0.11 -0.03 0.00 -0.11 0.06 0.01 0.00 10 1 -0.18 0.01 -0.46 0.13 -0.01 0.51 -0.01 0.02 -0.28 11 1 -0.10 0.05 -0.46 0.12 -0.01 0.44 0.11 0.04 0.13 12 6 0.01 0.00 0.02 0.01 0.00 0.03 -0.03 0.04 0.04 13 1 0.07 0.00 0.01 0.01 0.00 0.04 -0.12 0.04 0.28 14 6 -0.03 0.01 -0.11 -0.03 0.00 -0.11 -0.06 -0.01 0.00 15 1 0.10 -0.05 0.46 0.12 -0.01 0.44 -0.11 -0.04 -0.13 16 1 0.18 -0.01 0.46 0.13 -0.01 0.51 0.01 -0.02 0.28 16 17 18 AG AU AG Frequencies -- 1035.5683 1047.1831 1056.9528 Red. masses -- 2.3584 1.1061 1.4123 Frc consts -- 1.4901 0.7146 0.9296 IR Inten -- 0.0000 19.6245 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.04 0.20 -0.01 0.00 0.00 0.02 0.00 -0.08 2 1 0.08 0.18 0.22 -0.10 0.04 -0.01 0.07 -0.12 -0.09 3 1 0.33 0.03 0.05 0.06 -0.01 0.03 -0.05 0.00 0.08 4 6 -0.14 -0.04 -0.20 -0.01 0.00 0.00 -0.02 0.00 0.08 5 1 -0.33 -0.03 -0.05 0.06 -0.01 0.03 0.05 0.00 -0.08 6 1 -0.08 -0.18 -0.22 -0.10 0.04 -0.01 -0.07 0.12 0.09 7 6 0.02 0.00 0.02 0.02 -0.01 0.06 -0.02 -0.01 -0.10 8 1 0.00 -0.01 0.25 -0.08 0.01 -0.55 0.22 -0.03 0.54 9 6 0.03 -0.02 -0.02 0.00 0.01 -0.02 0.01 0.01 0.02 10 1 -0.06 -0.02 0.30 -0.02 0.02 -0.30 0.10 0.00 0.20 11 1 0.05 0.14 -0.25 0.05 -0.04 0.27 -0.06 -0.01 -0.21 12 6 -0.02 0.00 -0.02 0.02 -0.01 0.06 0.02 0.01 0.10 13 1 0.00 0.01 -0.25 -0.08 0.01 -0.55 -0.22 0.03 -0.54 14 6 -0.03 0.02 0.02 0.00 0.01 -0.02 -0.01 -0.01 -0.02 15 1 -0.05 -0.14 0.25 0.05 -0.04 0.27 0.06 0.01 0.21 16 1 0.06 0.02 -0.30 -0.02 0.02 -0.30 -0.10 0.00 -0.20 19 20 21 AU AG AU Frequencies -- 1088.1158 1221.4309 1265.2511 Red. masses -- 1.3309 2.1163 1.4085 Frc consts -- 0.9285 1.8602 1.3285 IR Inten -- 9.9536 0.0000 1.2570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 0.02 -0.02 0.15 -0.01 -0.03 0.07 -0.03 2 1 -0.29 0.06 -0.04 -0.05 -0.16 -0.12 0.47 -0.12 0.07 3 1 0.29 -0.01 0.12 -0.22 0.15 0.26 -0.40 0.10 0.04 4 6 -0.06 0.03 0.02 0.02 -0.15 0.01 -0.03 0.07 -0.03 5 1 0.29 -0.01 0.12 0.22 -0.15 -0.26 -0.40 0.10 0.04 6 1 -0.29 0.06 -0.04 0.05 0.16 0.12 0.47 -0.12 0.07 7 6 0.02 -0.07 -0.04 -0.06 0.13 0.02 0.06 -0.08 0.02 8 1 0.38 -0.07 0.05 -0.28 0.13 0.07 0.07 -0.08 -0.07 9 6 -0.01 0.05 0.01 0.05 -0.06 -0.01 -0.04 0.03 0.01 10 1 0.30 0.04 -0.03 -0.27 -0.04 0.07 0.14 0.02 -0.02 11 1 -0.14 -0.19 0.00 0.19 0.23 -0.04 -0.13 -0.14 0.00 12 6 0.02 -0.07 -0.04 0.06 -0.13 -0.02 0.06 -0.08 0.02 13 1 0.38 -0.07 0.05 0.28 -0.13 -0.07 0.07 -0.08 -0.07 14 6 -0.01 0.05 0.01 -0.05 0.06 0.01 -0.04 0.03 0.01 15 1 -0.14 -0.19 0.00 -0.19 -0.23 0.04 -0.13 -0.14 0.00 16 1 0.30 0.04 -0.03 0.27 0.04 -0.07 0.14 0.02 -0.02 22 23 24 AU AG AG Frequencies -- 1321.7271 1333.6421 1358.9084 Red. masses -- 1.2771 1.1029 1.2562 Frc consts -- 1.3145 1.1558 1.3667 IR Inten -- 1.3018 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 -0.04 -0.03 -0.03 0.04 -0.01 -0.03 0.01 2 1 0.43 -0.04 0.11 0.47 0.03 0.21 0.14 0.01 0.08 3 1 0.47 -0.07 0.13 -0.39 0.02 -0.18 -0.08 -0.02 -0.08 4 6 -0.08 -0.01 -0.04 0.03 0.03 -0.04 0.01 0.03 -0.01 5 1 0.47 -0.07 0.13 0.39 -0.02 0.18 0.08 0.02 0.08 6 1 0.43 -0.04 0.11 -0.47 -0.03 -0.21 -0.14 -0.01 -0.08 7 6 -0.02 0.03 0.04 -0.02 0.00 -0.01 -0.01 0.06 0.00 8 1 0.16 0.04 -0.06 -0.16 0.00 0.07 0.58 0.08 -0.15 9 6 0.01 -0.03 -0.01 0.02 0.02 0.00 -0.02 -0.07 0.00 10 1 -0.07 -0.02 0.04 0.08 0.02 -0.02 -0.28 -0.07 0.07 11 1 0.05 0.07 -0.05 0.05 0.06 -0.01 0.01 -0.01 0.00 12 6 -0.02 0.03 0.04 0.02 0.00 0.01 0.01 -0.06 0.00 13 1 0.16 0.04 -0.06 0.16 0.00 -0.07 -0.58 -0.08 0.15 14 6 0.01 -0.03 -0.01 -0.02 -0.02 0.00 0.02 0.07 0.00 15 1 0.05 0.07 -0.05 -0.05 -0.06 0.01 -0.01 0.01 0.00 16 1 -0.07 -0.02 0.04 -0.08 -0.02 0.02 0.28 0.07 -0.07 25 26 27 AU AG AG Frequencies -- 1361.6913 1389.3949 1494.0532 Red. masses -- 1.2240 1.3289 1.1762 Frc consts -- 1.3372 1.5115 1.5469 IR Inten -- 1.4729 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 -0.11 0.03 -0.02 -0.02 -0.01 -0.01 2 1 -0.07 0.01 -0.03 0.40 0.02 0.14 -0.04 0.14 0.04 3 1 -0.19 0.05 -0.01 0.48 -0.03 0.24 0.06 -0.01 0.14 4 6 0.02 0.02 0.01 0.11 -0.03 0.02 0.02 0.01 0.01 5 1 -0.19 0.05 -0.01 -0.48 0.03 -0.24 -0.06 0.01 -0.14 6 1 -0.07 0.01 -0.03 -0.40 -0.02 -0.14 0.04 -0.14 -0.04 7 6 0.01 0.05 -0.01 0.01 0.00 -0.01 -0.08 -0.01 0.02 8 1 0.56 0.07 -0.15 -0.05 0.00 0.00 0.18 -0.01 -0.06 9 6 -0.03 -0.07 0.01 -0.01 0.00 0.00 -0.01 -0.02 0.00 10 1 -0.29 -0.07 0.07 -0.06 0.00 -0.01 0.41 -0.02 -0.11 11 1 -0.03 -0.05 0.01 -0.04 -0.07 0.03 0.23 0.42 -0.05 12 6 0.01 0.05 -0.01 -0.01 0.00 0.01 0.08 0.01 -0.02 13 1 0.56 0.07 -0.15 0.05 0.00 0.00 -0.18 0.01 0.06 14 6 -0.03 -0.07 0.01 0.01 0.00 0.00 0.01 0.02 0.00 15 1 -0.03 -0.05 0.01 0.04 0.07 -0.03 -0.23 -0.42 0.05 16 1 -0.29 -0.07 0.07 0.06 0.00 0.01 -0.41 0.02 0.11 28 29 30 AU AG AU Frequencies -- 1497.7799 1527.9270 1540.9136 Red. masses -- 1.1823 1.1006 1.1014 Frc consts -- 1.5627 1.5139 1.5408 IR Inten -- 2.4262 0.0000 8.5274 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 0.03 -0.04 -0.04 0.02 -0.04 -0.05 2 1 -0.02 0.08 0.03 -0.02 0.47 0.13 0.00 0.47 0.14 3 1 0.08 -0.02 0.07 -0.20 -0.02 0.45 -0.15 -0.03 0.47 4 6 -0.03 -0.01 0.00 -0.03 0.04 0.04 0.02 -0.04 -0.05 5 1 0.08 -0.02 0.07 0.20 0.02 -0.45 -0.15 -0.03 0.47 6 1 -0.02 0.08 0.03 0.02 -0.47 -0.13 0.00 0.47 0.14 7 6 0.07 0.01 -0.02 0.02 0.00 0.00 -0.01 0.00 0.00 8 1 -0.20 0.01 0.06 -0.03 0.00 -0.01 0.01 0.00 0.02 9 6 0.02 0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.00 10 1 -0.41 0.02 0.11 -0.10 0.01 0.02 0.06 0.00 -0.01 11 1 -0.23 -0.43 0.05 -0.05 -0.10 0.01 0.03 0.06 -0.01 12 6 0.07 0.01 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 13 1 -0.20 0.01 0.06 0.03 0.00 0.01 0.01 0.00 0.02 14 6 0.02 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 15 1 -0.23 -0.43 0.05 0.05 0.10 -0.01 0.03 0.06 -0.01 16 1 -0.41 0.02 0.11 0.10 -0.01 -0.02 0.06 0.00 -0.01 31 32 33 AG AU AG Frequencies -- 1724.7665 1728.2457 3016.8058 Red. masses -- 4.3721 4.4473 1.0599 Frc consts -- 7.6631 7.8264 5.6834 IR Inten -- 0.0000 19.4984 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.01 -0.05 -0.01 0.01 0.01 -0.01 -0.05 2 1 -0.11 0.04 -0.01 -0.08 0.04 0.01 -0.18 -0.20 0.56 3 1 0.10 -0.01 -0.02 0.13 -0.02 0.00 0.04 0.34 0.00 4 6 0.03 0.01 -0.01 -0.05 -0.01 0.01 -0.01 0.01 0.05 5 1 -0.10 0.01 0.02 0.13 -0.02 0.00 -0.04 -0.34 0.00 6 1 0.11 -0.04 0.01 -0.08 0.04 0.01 0.18 0.20 -0.56 7 6 -0.26 -0.10 0.07 0.27 0.10 -0.07 0.00 0.00 0.00 8 1 0.24 -0.13 -0.07 -0.25 0.13 0.07 0.00 -0.01 0.00 9 6 0.22 0.12 -0.06 -0.22 -0.12 0.06 0.00 0.00 0.00 10 1 -0.31 0.17 0.09 0.31 -0.17 -0.09 0.00 0.01 0.00 11 1 0.02 -0.33 -0.02 -0.03 0.32 0.02 0.00 0.00 0.00 12 6 0.26 0.10 -0.07 0.27 0.10 -0.07 0.00 0.00 0.00 13 1 -0.24 0.13 0.07 -0.25 0.13 0.07 0.00 0.01 0.00 14 6 -0.22 -0.12 0.06 -0.22 -0.12 0.06 0.00 0.00 0.00 15 1 -0.02 0.33 0.02 -0.03 0.32 0.02 0.00 0.00 0.00 16 1 0.31 -0.17 -0.09 0.31 -0.17 -0.09 0.00 -0.01 0.00 34 35 36 AU AG AU Frequencies -- 3026.9355 3057.2940 3080.1098 Red. masses -- 1.0598 1.0966 1.1015 Frc consts -- 5.7211 6.0392 6.1569 IR Inten -- 59.1412 0.0000 36.4653 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.04 -0.01 -0.06 0.02 -0.01 -0.06 0.03 2 1 -0.17 -0.19 0.52 0.10 0.09 -0.30 0.11 0.11 -0.35 3 1 0.04 0.39 0.00 0.06 0.62 0.03 0.06 0.57 0.03 4 6 0.01 -0.02 -0.04 0.01 0.06 -0.02 -0.01 -0.06 0.03 5 1 0.04 0.39 0.00 -0.06 -0.62 -0.03 0.06 0.57 0.03 6 1 -0.17 -0.19 0.52 -0.10 -0.09 0.30 0.11 0.11 -0.35 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 1 0.00 -0.01 0.00 0.00 0.06 0.00 0.00 -0.13 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 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 1 0.00 -0.01 0.00 0.00 -0.06 0.00 0.00 -0.13 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 3137.1745 3138.4841 3158.2363 Red. masses -- 1.0825 1.0824 1.0689 Frc consts -- 6.2772 6.2818 6.2818 IR Inten -- 0.0000 59.9922 13.7877 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 -0.01 -0.01 0.03 0.02 0.02 -0.06 -0.01 0.00 0.01 3 1 0.00 -0.05 0.00 0.01 0.11 0.01 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.05 0.00 0.01 0.11 0.01 0.00 -0.01 0.00 6 1 0.01 0.01 -0.03 0.02 0.02 -0.06 -0.01 0.00 0.01 7 6 0.00 -0.06 0.00 0.00 -0.06 0.00 0.01 0.02 0.00 8 1 -0.01 0.67 0.02 -0.01 0.66 0.02 0.00 -0.19 -0.01 9 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.03 0.01 10 1 0.00 0.11 0.00 0.00 0.10 0.00 0.01 0.55 0.01 11 1 0.16 -0.09 -0.04 0.16 -0.09 -0.04 0.34 -0.20 -0.09 12 6 0.00 0.06 0.00 0.00 -0.06 0.00 0.01 0.02 0.00 13 1 0.01 -0.67 -0.02 -0.01 0.66 0.02 0.00 -0.19 -0.01 14 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.03 0.01 15 1 -0.16 0.09 0.04 0.16 -0.09 -0.04 0.34 -0.20 -0.09 16 1 0.00 -0.11 0.00 0.00 0.10 0.00 0.01 0.55 0.01 40 41 42 AG AG AU Frequencies -- 3158.4496 3243.0039 3243.0488 Red. masses -- 1.0690 1.1140 1.1140 Frc consts -- 6.2829 6.9027 6.9030 IR Inten -- 0.0000 0.0000 56.3541 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 6 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 7 6 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 1 0.00 0.19 0.01 0.00 0.08 0.00 0.00 -0.09 0.00 9 6 0.04 0.03 -0.01 0.04 -0.06 -0.01 -0.04 0.06 0.01 10 1 -0.01 -0.55 -0.01 0.02 0.43 0.01 -0.02 -0.43 -0.01 11 1 -0.34 0.20 0.09 -0.47 0.25 0.13 0.47 -0.25 -0.13 12 6 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 1 0.00 -0.19 -0.01 0.00 -0.08 0.00 0.00 -0.09 0.00 14 6 -0.04 -0.03 0.01 -0.04 0.06 0.01 -0.04 0.06 0.01 15 1 0.34 -0.20 -0.09 0.47 -0.25 -0.13 0.47 -0.25 -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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 111.255921359.774591380.90065 X 0.99999 -0.00059 -0.00536 Y 0.00025 0.99796 -0.06378 Z 0.00538 0.06378 0.99795 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.77851 0.06370 0.06272 Rotational constants (GHZ): 16.22153 1.32724 1.30693 Zero-point vibrational energy 376615.3 (Joules/Mol) 90.01322 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 102.36 114.21 167.43 322.24 510.73 (Kelvin) 579.50 678.19 910.57 978.27 1160.37 1362.50 1376.09 1403.29 1406.15 1462.82 1489.95 1506.66 1520.72 1565.55 1757.36 1820.41 1901.67 1918.81 1955.16 1959.17 1999.03 2149.61 2154.97 2198.34 2217.03 2481.55 2486.56 4340.51 4355.08 4398.76 4431.59 4513.69 4515.57 4543.99 4544.30 4665.95 4666.02 Zero-point correction= 0.143445 (Hartree/Particle) Thermal correction to Energy= 0.150739 Thermal correction to Enthalpy= 0.151683 Thermal correction to Gibbs Free Energy= 0.111823 Sum of electronic and zero-point Energies= -234.416259 Sum of electronic and thermal Energies= -234.408965 Sum of electronic and thermal Enthalpies= -234.408021 Sum of electronic and thermal Free Energies= -234.447881 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.590 25.089 83.892 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.838 Vibrational 92.813 19.128 17.925 Vibration 1 0.598 1.968 4.121 Vibration 2 0.600 1.963 3.906 Vibration 3 0.608 1.936 3.160 Vibration 4 0.649 1.805 1.927 Vibration 5 0.731 1.565 1.144 Vibration 6 0.768 1.464 0.953 Vibration 7 0.828 1.314 0.734 Q Log10(Q) Ln(Q) Total Bot 0.367189D-51 -51.435111 -118.433719 Total V=0 0.350718D+15 14.544958 33.491004 Vib (Bot) 0.767838D-64 -64.114731 -147.629623 Vib (Bot) 1 0.289847D+01 0.462169 1.064183 Vib (Bot) 2 0.259475D+01 0.414096 0.953490 Vib (Bot) 3 0.175754D+01 0.244906 0.563916 Vib (Bot) 4 0.881690D+00 -0.054684 -0.125915 Vib (Bot) 5 0.518070D+00 -0.285612 -0.657646 Vib (Bot) 6 0.441627D+00 -0.354944 -0.817289 Vib (Bot) 7 0.357426D+00 -0.446814 -1.028827 Vib (V=0) 0.733395D+02 1.865338 4.295100 Vib (V=0) 1 0.344128D+01 0.536720 1.235843 Vib (V=0) 2 0.314249D+01 0.497273 1.145014 Vib (V=0) 3 0.232728D+01 0.366849 0.844700 Vib (V=0) 4 0.151360D+01 0.180010 0.414488 Vib (V=0) 5 0.122000D+01 0.086359 0.198849 Vib (V=0) 6 0.116711D+01 0.067112 0.154530 Vib (V=0) 7 0.111462D+01 0.047125 0.108510 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.163615D+06 5.213823 12.005270 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099632 0.000066496 0.000094396 2 1 0.000004225 -0.000005664 -0.000020811 3 1 0.000009507 -0.000024028 -0.000018498 4 6 0.000099632 -0.000066496 -0.000094396 5 1 -0.000009507 0.000024028 0.000018498 6 1 -0.000004225 0.000005664 0.000020811 7 6 -0.000105585 0.000027828 0.000064681 8 1 0.000027122 -0.000005404 -0.000017977 9 6 0.000047561 0.000009548 0.000003932 10 1 -0.000013324 -0.000000949 -0.000004549 11 1 -0.000017872 -0.000009103 -0.000005361 12 6 0.000105585 -0.000027828 -0.000064681 13 1 -0.000027122 0.000005404 0.000017977 14 6 -0.000047561 -0.000009548 -0.000003932 15 1 0.000017872 0.000009103 0.000005361 16 1 0.000013324 0.000000949 0.000004549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105585 RMS 0.000043275 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 --- 0.00049 0.00065 0.00123 0.00369 0.01179 Eigenvalues --- 0.01304 0.01504 0.02922 0.03047 0.03588 Eigenvalues --- 0.04776 0.05042 0.06270 0.06389 0.06893 Eigenvalues --- 0.07832 0.08484 0.09133 0.09169 0.12016 Eigenvalues --- 0.13597 0.14658 0.15806 0.17910 0.18006 Eigenvalues --- 0.21113 0.22415 0.24475 0.31155 0.43132 Eigenvalues --- 0.51056 0.57966 0.58219 0.68740 0.74359 Eigenvalues --- 0.81372 0.82267 0.83789 0.95180 0.96567 Eigenvalues --- 1.48421 1.48447 Angle between quadratic step and forces= 65.18 degrees. ClnCor: largest displacement from symmetrization is 9.32D-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 0.000000 0.000011 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.06338 -0.00010 0.00000 -0.00010 -0.00009 1.06329 Y1 0.33945 0.00007 0.00000 0.00015 0.00015 0.33960 Z1 0.95544 0.00009 0.00000 0.00005 0.00004 0.95547 X2 0.46417 0.00000 0.00000 0.00008 0.00011 0.46428 Y2 -0.29856 -0.00001 0.00000 0.00006 0.00006 -0.29850 Z2 2.84150 -0.00002 0.00000 -0.00002 -0.00003 2.84147 X3 1.26589 0.00001 0.00000 0.00009 0.00010 1.26599 Y3 2.40291 -0.00002 0.00000 0.00007 0.00007 2.40298 Z3 1.05983 -0.00002 0.00000 -0.00037 -0.00038 1.05944 X4 -1.06338 0.00010 0.00000 0.00010 0.00009 -1.06329 Y4 -0.33945 -0.00007 0.00000 -0.00015 -0.00015 -0.33960 Z4 -0.95544 -0.00009 0.00000 -0.00005 -0.00004 -0.95547 X5 -1.26589 -0.00001 0.00000 -0.00009 -0.00010 -1.26599 Y5 -2.40291 0.00002 0.00000 -0.00007 -0.00007 -2.40298 Z5 -1.05983 0.00002 0.00000 0.00037 0.00038 -1.05944 X6 -0.46417 0.00000 0.00000 -0.00008 -0.00011 -0.46428 Y6 0.29856 0.00001 0.00000 -0.00006 -0.00006 0.29850 Z6 -2.84150 0.00002 0.00000 0.00002 0.00003 -2.84147 X7 -3.56396 -0.00011 0.00000 -0.00010 -0.00011 -3.56406 Y7 0.84499 0.00003 0.00000 0.00003 0.00003 0.84502 Z7 -0.27982 0.00006 0.00000 0.00029 0.00033 -0.27950 X8 -3.58439 0.00003 0.00000 0.00042 0.00042 -3.58398 Y8 2.90694 -0.00001 0.00000 0.00002 0.00002 2.90696 Z8 -0.21748 -0.00002 0.00000 -0.00001 0.00003 -0.21745 X9 -5.68322 0.00005 0.00000 -0.00009 -0.00009 -5.68331 Y9 -0.42705 0.00001 0.00000 0.00002 0.00002 -0.42703 Z9 0.25495 0.00000 0.00000 0.00006 0.00012 0.25508 X10 -5.74881 -0.00001 0.00000 -0.00023 -0.00023 -5.74904 Y10 -2.48132 0.00000 0.00000 0.00002 0.00002 -2.48130 Z10 0.21810 0.00000 0.00000 -0.00034 -0.00027 0.21782 X11 -7.43219 -0.00002 0.00000 -0.00034 -0.00033 -7.43252 Y11 0.52963 -0.00001 0.00000 -0.00024 -0.00024 0.52938 Z11 0.74207 -0.00001 0.00000 -0.00020 -0.00011 0.74196 X12 3.56396 0.00011 0.00000 0.00010 0.00011 3.56406 Y12 -0.84499 -0.00003 0.00000 -0.00003 -0.00003 -0.84502 Z12 0.27982 -0.00006 0.00000 -0.00029 -0.00033 0.27950 X13 3.58439 -0.00003 0.00000 -0.00042 -0.00042 3.58398 Y13 -2.90694 0.00001 0.00000 -0.00002 -0.00002 -2.90696 Z13 0.21748 0.00002 0.00000 0.00001 -0.00003 0.21745 X14 5.68322 -0.00005 0.00000 0.00009 0.00009 5.68331 Y14 0.42705 -0.00001 0.00000 -0.00002 -0.00002 0.42703 Z14 -0.25495 0.00000 0.00000 -0.00006 -0.00012 -0.25508 X15 7.43219 0.00002 0.00000 0.00034 0.00033 7.43252 Y15 -0.52963 0.00001 0.00000 0.00024 0.00024 -0.52938 Z15 -0.74207 0.00001 0.00000 0.00020 0.00011 -0.74196 X16 5.74881 0.00001 0.00000 0.00023 0.00023 5.74904 Y16 2.48132 0.00000 0.00000 -0.00002 -0.00002 2.48130 Z16 -0.21810 0.00000 0.00000 0.00034 0.00027 -0.21782 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.000415 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-8.242829D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RB3LYP|6-31G|C6H10|JD2613|12-Nov-2 015|0||# freq b3lyp/6-31g geom=connectivity integral=grid=ultrafine||T itle Card Required||0,1|C,0.56271518,0.17962948,0.50559523|H,0.2456266 ,-0.15798971,1.50365672|H,0.66988147,1.27156737,0.56083535|C,-0.562715 18,-0.17962948,-0.5055952235|H,-0.66988147,-1.27156737,-0.5608353435|H ,-0.2456266,0.15798971,-1.5036567135|C,-1.88596506,0.44715003,-0.14807 55|H,-1.89677971,1.5382888,-0.11508673|C,-3.00743104,-0.22598366,0.134 91485|H,-3.0421383,-1.31305884,0.11541224|H,-3.93294359,0.28026655,0.3 9268715|C,1.88596506,-0.44715003,0.1480755065|H,1.89677971,-1.5382888, 0.1150867365|C,3.00743104,0.22598366,-0.1349148435|H,3.93294359,-0.280 26655,-0.3926871435|H,3.0421383,1.31305884,-0.1154122335||Version=EM64 W-G09RevD.01|State=1-AG|HF=-234.5597046|RMSD=3.198e-009|RMSF=4.327e-00 5|ZeroPoint=0.1434452|Thermal=0.1507391|Dipole=0.,0.,0.|DipoleDeriv=-0 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of having a scoop of ice cream fall from the cone. -- Jim Fiebig Job cpu time: 0 days 0 hours 0 minutes 52.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 12 13:46:30 2015.