Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Volumes/homes/Wrok (3rd Yr)/Labs/Y3CP/Trans_Chair/Gau-915.inp" -scrdir="/Volumes/homes/Wrok (3rd Yr)/Labs/Y3CP/Trans_Chair/" 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= 939. 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 4-Feb-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %NoSave %chk=PG_Trans_Chair_OP_JustOP631Gd_FR.chk %rwf=PG_Trans_Chair_OP_JustOP631Gd_FR.rwf ---------------------------------------- # freq rb3lyp/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=-5,116=1,140=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 -0.95039 -1.21865 0.25421 C -1.43141 0. -0.2602 H -1.31167 -2.14527 -0.19154 H -0.81429 -1.2999 1.33119 H -1.82323 0. -1.2779 C -0.95039 1.21865 0.25421 H -1.31167 2.14527 -0.19154 H -0.81429 1.2999 1.33119 C 0.95039 1.21865 -0.25421 C 1.43141 0. 0.2602 H 0.81429 1.2999 -1.33119 H 1.31167 2.14527 0.19154 H 1.82323 0. 1.2779 C 0.95039 -1.21865 -0.25421 H 1.31167 -2.14527 0.19154 H 0.81429 -1.2999 -1.33119 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 -0.950394 -1.218652 0.254207 2 6 0 -1.431408 0.000000 -0.260201 3 1 0 -1.311668 -2.145269 -0.191535 4 1 0 -0.814285 -1.299903 1.331187 5 1 0 -1.823229 0.000000 -1.277901 6 6 0 -0.950394 1.218652 0.254207 7 1 0 -1.311668 2.145269 -0.191535 8 1 0 -0.814285 1.299903 1.331187 9 6 0 0.950394 1.218652 -0.254207 10 6 0 1.431408 0.000000 0.260201 11 1 0 0.814285 1.299903 -1.331187 12 1 0 1.311668 2.145269 0.191535 13 1 0 1.823229 0.000000 1.277901 14 6 0 0.950394 -1.218652 -0.254207 15 1 0 1.311668 -2.145269 0.191535 16 1 0 0.814285 -1.299903 -1.331187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407517 0.000000 3 H 1.089873 2.149705 0.000000 4 H 1.088583 2.145485 1.811275 0.000000 5 H 2.143434 1.090521 2.458468 3.084648 0.000000 6 C 2.437304 1.407517 3.412502 2.742541 2.143434 7 H 3.412502 2.149705 4.290538 3.799379 2.458468 8 H 2.742541 2.145485 3.799379 2.599806 3.084648 9 C 3.132400 2.675468 4.054234 3.459868 3.197819 10 C 2.675468 2.909731 3.511511 2.807115 3.599781 11 H 3.459868 2.807115 4.205674 4.061954 2.940930 12 H 4.054234 3.511511 5.043545 4.205674 4.072960 13 H 3.197819 3.599781 4.072960 2.940930 4.452952 14 C 1.967608 2.675468 2.445296 2.373640 3.197819 15 H 2.445296 3.511511 2.651157 2.555998 4.072960 16 H 2.373640 2.807115 2.555998 3.120973 2.940930 6 7 8 9 10 6 C 0.000000 7 H 1.089873 0.000000 8 H 1.088583 1.811275 0.000000 9 C 1.967608 2.445296 2.373640 0.000000 10 C 2.675468 3.511511 2.807115 1.407517 0.000000 11 H 2.373640 2.555998 3.120973 1.088583 2.145485 12 H 2.445296 2.651157 2.555998 1.089873 2.149705 13 H 3.197819 4.072960 2.940930 2.143434 1.090521 14 C 3.132400 4.054234 3.459868 2.437304 1.407517 15 H 4.054234 5.043545 4.205674 3.412502 2.149705 16 H 3.459868 4.205674 4.061954 2.742541 2.145485 11 12 13 14 15 11 H 0.000000 12 H 1.811275 0.000000 13 H 3.084648 2.458468 0.000000 14 C 2.742541 3.412502 2.143434 0.000000 15 H 3.799379 4.290538 2.458468 1.089873 0.000000 16 H 2.599806 3.799379 3.084648 1.088583 1.811275 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.983804 1.218652 2 6 0 -0.621229 1.315564 0.000000 3 1 0 -0.523955 1.217633 2.145269 4 1 0 1.075575 1.130600 1.299903 5 1 0 -1.705611 1.431113 0.000000 6 6 0 0.000000 0.983804 -1.218652 7 1 0 -0.523955 1.217633 -2.145269 8 1 0 1.075575 1.130600 -1.299903 9 6 0 0.000000 -0.983804 -1.218652 10 6 0 0.621229 -1.315564 0.000000 11 1 0 -1.075575 -1.130600 -1.299903 12 1 0 0.523955 -1.217633 -2.145269 13 1 0 1.705611 -1.431113 0.000000 14 6 0 0.000000 -0.983804 1.218652 15 1 0 0.523955 -1.217633 2.145269 16 1 0 -1.075575 -1.130600 1.299903 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5146743 4.0707372 2.4591700 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 32 symmetry adapted cartesian basis functions of BU symmetry. There are 32 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 32 symmetry adapted basis functions of BU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6247128018 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 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= 3.06D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 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 (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BG) (BU) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (BU) (AU) (AG) (BG) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (BU) (AU) (BG) (AG) (BG) (BU) (AG) (AU) (BU) (AU) (AU) (BU) (AG) (BU) (BG) (AG) (AG) (BG) (AU) (AG) (BG) (BU) (AU) (AU) (BU) (AG) (BG) (BU) (BG) (AG) (BG) (AG) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (BU) (BG) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=23377990. 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) = -234.556932016 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0102 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=23326266. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 1.11D-14 5.56D-09 XBig12= 8.64D+01 5.43D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.11D-14 5.56D-09 XBig12= 2.10D+01 1.17D+00. 18 vectors produced by pass 2 Test12= 1.11D-14 5.56D-09 XBig12= 1.09D+00 2.03D-01. 18 vectors produced by pass 3 Test12= 1.11D-14 5.56D-09 XBig12= 1.23D-02 2.35D-02. 18 vectors produced by pass 4 Test12= 1.11D-14 5.56D-09 XBig12= 1.18D-04 1.57D-03. 18 vectors produced by pass 5 Test12= 1.11D-14 5.56D-09 XBig12= 5.45D-07 1.04D-04. 9 vectors produced by pass 6 Test12= 1.11D-14 5.56D-09 XBig12= 1.03D-09 4.74D-06. 3 vectors produced by pass 7 Test12= 1.11D-14 5.56D-09 XBig12= 1.76D-12 2.34D-07. 1 vectors produced by pass 8 Test12= 1.11D-14 5.56D-09 XBig12= 3.09D-15 7.28D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 121 with 18 vectors. Isotropic polarizability for W= 0.000000 67.33 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) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (BU) (AG) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (AG) (BG) (AG) (BG) (AU) (BU) (BU) (AG) (BU) (AU) (BG) (AG) (BG) (BU) (AG) (AU) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (AG) (AG) (BG) (AU) (AG) (BG) (BU) (AU) (AU) (BU) (AG) (BG) (BU) (AG) (BG) (BG) (AG) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16936 Alpha occ. eigenvalues -- -10.16936 -0.80654 -0.74815 -0.69941 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44893 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36422 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26414 -0.19348 Alpha virt. eigenvalues -- -0.01122 0.06353 0.10947 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15198 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31673 Alpha virt. eigenvalues -- 0.35233 0.35280 0.50257 0.51133 0.51636 Alpha virt. eigenvalues -- 0.52405 0.57505 0.57623 0.60942 0.62538 Alpha virt. eigenvalues -- 0.63431 0.64907 0.66890 0.74335 0.74747 Alpha virt. eigenvalues -- 0.79550 0.80638 0.81028 0.83902 0.85957 Alpha virt. eigenvalues -- 0.86125 0.87831 0.90602 0.93796 0.94169 Alpha virt. eigenvalues -- 0.94238 0.96055 0.97655 1.04809 1.16474 Alpha virt. eigenvalues -- 1.17991 1.22316 1.24485 1.37529 1.39592 Alpha virt. eigenvalues -- 1.40542 1.52919 1.56363 1.58509 1.71494 Alpha virt. eigenvalues -- 1.73395 1.74579 1.80034 1.80928 1.89201 Alpha virt. eigenvalues -- 1.95332 2.01549 2.04005 2.08510 2.08580 Alpha virt. eigenvalues -- 2.09167 2.24238 2.24530 2.26414 2.27462 Alpha virt. eigenvalues -- 2.28707 2.29590 2.30998 2.47294 2.51651 Alpha virt. eigenvalues -- 2.58634 2.59395 2.76194 2.79158 2.81317 Alpha virt. eigenvalues -- 2.84711 4.14463 4.25299 4.26652 4.42181 Alpha virt. eigenvalues -- 4.42275 4.50734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092113 0.552834 0.359566 0.375405 -0.053268 -0.047608 2 C 0.552834 4.831625 -0.028101 -0.033093 0.377858 0.552834 3 H 0.359566 -0.028101 0.577357 -0.041719 -0.007267 0.005477 4 H 0.375405 -0.033093 -0.041719 0.575609 0.005618 -0.008049 5 H -0.053268 0.377858 -0.007267 0.005618 0.616940 -0.053268 6 C -0.047608 0.552834 0.005477 -0.008049 -0.053268 5.092113 7 H 0.005477 -0.028101 -0.000204 -0.000122 -0.007267 0.359566 8 H -0.008049 -0.033093 -0.000122 0.004808 0.005618 0.375405 9 C -0.021645 -0.040057 0.000564 -0.000150 -0.001120 0.148756 10 C -0.040057 -0.055237 0.002172 -0.007662 -0.000546 -0.040057 11 H -0.000150 -0.007662 -0.000044 0.000066 0.001524 -0.023408 12 H 0.000564 0.002172 -0.000002 -0.000044 -0.000048 -0.009395 13 H -0.001120 -0.000546 -0.000048 0.001524 0.000027 -0.001120 14 C 0.148756 -0.040057 -0.009395 -0.023408 -0.001120 -0.021645 15 H -0.009395 0.002172 -0.000787 -0.002090 -0.000048 0.000564 16 H -0.023408 -0.007662 -0.002090 0.002411 0.001524 -0.000150 7 8 9 10 11 12 1 C 0.005477 -0.008049 -0.021645 -0.040057 -0.000150 0.000564 2 C -0.028101 -0.033093 -0.040057 -0.055237 -0.007662 0.002172 3 H -0.000204 -0.000122 0.000564 0.002172 -0.000044 -0.000002 4 H -0.000122 0.004808 -0.000150 -0.007662 0.000066 -0.000044 5 H -0.007267 0.005618 -0.001120 -0.000546 0.001524 -0.000048 6 C 0.359566 0.375405 0.148756 -0.040057 -0.023408 -0.009395 7 H 0.577357 -0.041719 -0.009395 0.002172 -0.002090 -0.000787 8 H -0.041719 0.575609 -0.023408 -0.007662 0.002411 -0.002090 9 C -0.009395 -0.023408 5.092113 0.552834 0.375405 0.359566 10 C 0.002172 -0.007662 0.552834 4.831625 -0.033093 -0.028101 11 H -0.002090 0.002411 0.375405 -0.033093 0.575609 -0.041719 12 H -0.000787 -0.002090 0.359566 -0.028101 -0.041719 0.577357 13 H -0.000048 0.001524 -0.053268 0.377858 0.005618 -0.007267 14 C 0.000564 -0.000150 -0.047608 0.552834 -0.008049 0.005477 15 H -0.000002 -0.000044 0.005477 -0.028101 -0.000122 -0.000204 16 H -0.000044 0.000066 -0.008049 -0.033093 0.004808 -0.000122 13 14 15 16 1 C -0.001120 0.148756 -0.009395 -0.023408 2 C -0.000546 -0.040057 0.002172 -0.007662 3 H -0.000048 -0.009395 -0.000787 -0.002090 4 H 0.001524 -0.023408 -0.002090 0.002411 5 H 0.000027 -0.001120 -0.000048 0.001524 6 C -0.001120 -0.021645 0.000564 -0.000150 7 H -0.000048 0.000564 -0.000002 -0.000044 8 H 0.001524 -0.000150 -0.000044 0.000066 9 C -0.053268 -0.047608 0.005477 -0.008049 10 C 0.377858 0.552834 -0.028101 -0.033093 11 H 0.005618 -0.008049 -0.000122 0.004808 12 H -0.007267 0.005477 -0.000204 -0.000122 13 H 0.616940 -0.053268 -0.007267 0.005618 14 C -0.053268 5.092113 0.359566 0.375405 15 H -0.007267 0.359566 0.577357 -0.041719 16 H 0.005618 0.375405 -0.041719 0.575609 Mulliken charges: 1 1 C -0.330016 2 C -0.045887 3 H 0.144642 4 H 0.150895 5 H 0.114845 6 C -0.330016 7 H 0.144642 8 H 0.150895 9 C -0.330016 10 C -0.045887 11 H 0.150895 12 H 0.144642 13 H 0.114845 14 C -0.330016 15 H 0.144642 16 H 0.150895 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034479 2 C 0.068958 6 C -0.034479 9 C -0.034479 10 C 0.068958 14 C -0.034479 APT charges: 1 1 C 0.126308 2 C -0.199717 3 H -0.001761 4 H -0.029310 5 H 0.009242 6 C 0.126308 7 H -0.001761 8 H -0.029310 9 C 0.126308 10 C -0.199717 11 H -0.029310 12 H -0.001761 13 H 0.009242 14 C 0.126308 15 H -0.001761 16 H -0.029310 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.095237 2 C -0.190475 6 C 0.095237 9 C 0.095237 10 C -0.190475 14 C 0.095237 Electronic spatial extent (au): = 571.0772 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= -35.9520 YY= -42.8298 ZZ= -35.5128 XY= 0.0534 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1462 YY= -4.7316 ZZ= 2.5854 XY= 0.0534 XZ= 0.0000 YZ= 0.0000 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= -106.5685 YYYY= -373.5471 ZZZZ= -319.8229 XXXY= 29.7773 XXXZ= 0.0000 YYYX= 33.7243 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.7188 XXZZ= -71.6963 YYZZ= -110.3421 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 7.3066 N-N= 2.306247128018D+02 E-N=-1.003384731069D+03 KE= 2.321956908418D+02 Symmetry AG KE= 7.501942009277D+01 Symmetry BG KE= 3.954330553634D+01 Symmetry AU KE= 4.163929597845D+01 Symmetry BU KE= 7.599366923423D+01 Exact polarizability: 57.545 -10.115 68.550 0.000 0.000 75.901 Approx polarizability: 90.071 -26.963 125.518 0.000 0.000 119.574 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 --- -569.2466 -21.5272 -10.1754 -0.0009 -0.0007 -0.0004 Low frequencies --- 25.0722 195.0819 262.6028 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.9890109 7.9942281 1.9400665 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 -- -569.2466 195.0819 262.5949 Red. masses -- 10.5105 2.1498 7.9923 Frc consts -- 2.0067 0.0482 0.3247 IR Inten -- 0.0785 0.8705 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.46 -0.04 0.15 0.00 -0.03 -0.02 0.39 0.00 2 6 0.00 0.00 0.07 0.00 0.00 0.06 -0.03 0.13 0.00 3 1 -0.04 0.14 0.03 0.32 0.07 0.05 -0.03 0.24 0.02 4 1 0.02 -0.11 -0.03 0.18 -0.13 -0.20 0.01 0.15 -0.04 5 1 0.00 0.00 0.03 0.00 0.00 0.21 -0.04 0.14 0.00 6 6 0.04 -0.46 -0.04 -0.15 0.00 -0.03 -0.02 0.39 0.00 7 1 0.04 -0.14 0.03 -0.32 -0.07 0.05 -0.03 0.24 -0.02 8 1 -0.02 0.11 -0.03 -0.18 0.13 -0.20 0.01 0.15 0.04 9 6 -0.04 0.46 -0.04 0.15 0.00 -0.03 0.02 -0.39 0.00 10 6 0.00 0.00 0.07 0.00 0.00 0.06 0.03 -0.13 0.00 11 1 0.02 -0.11 -0.03 0.18 -0.13 -0.20 -0.01 -0.15 0.04 12 1 -0.04 0.14 0.03 0.32 0.07 0.05 0.03 -0.24 -0.02 13 1 0.00 0.00 0.03 0.00 0.00 0.21 0.04 -0.14 0.00 14 6 0.04 -0.46 -0.04 -0.15 0.00 -0.03 0.02 -0.39 0.00 15 1 0.04 -0.14 0.03 -0.32 -0.07 0.05 0.03 -0.24 0.02 16 1 -0.02 0.11 -0.03 -0.18 0.13 -0.20 -0.01 -0.15 -0.04 4 5 6 BU BG AG Frequencies -- 373.8185 389.6508 438.4181 Red. masses -- 1.9682 4.3260 1.7843 Frc consts -- 0.1620 0.3870 0.2021 IR Inten -- 3.4351 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 0.06 -0.01 0.20 0.17 0.06 0.01 -0.09 2 6 0.12 0.11 0.00 0.00 0.00 0.12 -0.10 -0.04 0.00 3 1 -0.18 -0.02 -0.02 -0.09 0.12 0.14 0.28 0.01 0.03 4 1 -0.05 -0.17 0.27 -0.02 0.26 0.24 0.09 -0.01 -0.34 5 1 0.15 0.39 0.00 0.00 0.00 0.11 -0.12 -0.19 0.00 6 6 -0.05 -0.05 -0.06 0.01 -0.20 0.17 0.06 0.01 0.09 7 1 -0.18 -0.02 0.02 0.09 -0.12 0.14 0.28 0.01 -0.03 8 1 -0.05 -0.17 -0.27 0.02 -0.26 0.24 0.09 -0.01 0.34 9 6 -0.05 -0.05 0.06 0.01 -0.20 -0.17 -0.06 -0.01 0.09 10 6 0.12 0.11 0.00 0.00 0.00 -0.12 0.10 0.04 0.00 11 1 -0.05 -0.17 0.27 0.02 -0.26 -0.24 -0.09 0.01 0.34 12 1 -0.18 -0.02 -0.02 0.09 -0.12 -0.14 -0.28 -0.01 -0.03 13 1 0.15 0.39 0.00 0.00 0.00 -0.11 0.12 0.19 0.00 14 6 -0.05 -0.05 -0.06 -0.01 0.20 -0.17 -0.06 -0.01 -0.09 15 1 -0.18 -0.02 0.02 -0.09 0.12 -0.14 -0.28 -0.01 0.03 16 1 -0.05 -0.17 -0.27 -0.02 0.26 -0.24 -0.09 0.01 -0.34 7 8 9 BU AG AG Frequencies -- 487.0943 514.9439 780.9660 Red. masses -- 1.5376 2.7622 1.3926 Frc consts -- 0.2149 0.4315 0.5004 IR Inten -- 1.3408 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.06 -0.07 -0.05 -0.06 -0.02 0.00 0.03 2 6 -0.05 0.09 0.00 -0.08 0.23 0.00 -0.02 -0.12 0.00 3 1 0.22 0.06 0.03 0.05 -0.04 0.01 0.08 0.30 0.02 4 1 0.04 -0.20 -0.25 -0.06 -0.09 -0.14 0.00 -0.13 -0.08 5 1 -0.02 0.40 0.00 -0.04 0.59 0.00 0.05 0.49 0.00 6 6 0.01 -0.05 0.06 -0.07 -0.05 0.06 -0.02 0.00 -0.03 7 1 0.22 0.06 -0.03 0.05 -0.04 -0.01 0.08 0.30 -0.02 8 1 0.04 -0.20 0.25 -0.06 -0.09 0.14 0.00 -0.13 0.08 9 6 0.01 -0.05 -0.06 0.07 0.05 0.06 0.02 0.00 -0.03 10 6 -0.05 0.09 0.00 0.08 -0.23 0.00 0.02 0.12 0.00 11 1 0.04 -0.20 -0.25 0.06 0.09 0.14 0.00 0.13 0.08 12 1 0.22 0.06 0.03 -0.05 0.04 -0.01 -0.08 -0.30 -0.02 13 1 -0.02 0.40 0.00 0.04 -0.59 0.00 -0.05 -0.49 0.00 14 6 0.01 -0.05 0.06 0.07 0.05 -0.06 0.02 0.00 0.03 15 1 0.22 0.06 -0.03 -0.05 0.04 0.01 -0.08 -0.30 0.02 16 1 0.04 -0.20 0.25 0.06 0.09 -0.14 0.00 0.13 -0.08 10 11 12 BU BG AU Frequencies -- 790.7294 830.1300 883.7094 Red. masses -- 1.7406 1.1717 1.1216 Frc consts -- 0.6412 0.4757 0.5161 IR Inten -- 167.9652 0.0000 30.1591 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.03 -0.05 0.01 0.03 0.02 0.00 -0.04 2 6 -0.01 0.16 0.00 0.00 0.00 0.02 0.00 0.00 0.04 3 1 -0.02 -0.35 0.03 0.21 0.25 0.12 -0.11 -0.44 -0.01 4 1 -0.01 0.12 0.04 0.00 -0.28 -0.21 0.02 -0.10 0.13 5 1 -0.08 -0.43 0.00 0.00 0.00 -0.08 0.00 0.00 0.17 6 6 0.01 -0.04 0.03 0.05 -0.01 0.03 -0.02 0.00 -0.04 7 1 -0.02 -0.35 -0.03 -0.21 -0.25 0.12 0.11 0.44 -0.01 8 1 -0.01 0.12 -0.04 0.00 0.28 -0.21 -0.02 0.10 0.13 9 6 0.01 -0.04 -0.03 0.05 -0.01 -0.03 0.02 0.00 -0.04 10 6 -0.01 0.16 0.00 0.00 0.00 -0.02 0.00 0.00 0.04 11 1 -0.01 0.12 0.04 0.00 0.28 0.21 0.02 -0.10 0.13 12 1 -0.02 -0.35 0.03 -0.21 -0.25 -0.12 -0.11 -0.44 -0.01 13 1 -0.08 -0.43 0.00 0.00 0.00 0.08 0.00 0.00 0.17 14 6 0.01 -0.04 0.03 -0.05 0.01 -0.03 -0.02 0.00 -0.04 15 1 -0.02 -0.35 -0.03 0.21 0.25 -0.12 0.11 0.44 -0.01 16 1 -0.01 0.12 -0.04 0.00 -0.28 0.21 -0.02 0.10 0.13 13 14 15 AU AG BU Frequencies -- 940.9595 988.1501 990.4268 Red. masses -- 1.2533 1.6952 1.1779 Frc consts -- 0.6538 0.9753 0.6808 IR Inten -- 1.2149 0.0000 19.0546 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 0.00 0.02 0.03 -0.10 -0.03 0.00 0.04 2 6 0.00 0.00 -0.03 0.01 -0.09 0.00 0.04 0.04 0.00 3 1 -0.20 0.15 -0.19 -0.20 -0.31 -0.15 0.13 0.24 0.07 4 1 0.03 0.21 0.29 0.01 -0.06 0.10 0.01 -0.25 -0.07 5 1 0.00 0.00 0.19 0.07 0.36 0.00 -0.02 -0.45 0.00 6 6 -0.07 -0.01 0.00 0.02 0.03 0.10 -0.03 0.00 -0.04 7 1 0.20 -0.15 -0.19 -0.20 -0.31 0.15 0.13 0.24 -0.07 8 1 -0.03 -0.21 0.29 0.01 -0.06 -0.10 0.01 -0.25 0.07 9 6 0.07 0.01 0.00 -0.02 -0.03 0.10 -0.03 0.00 0.04 10 6 0.00 0.00 -0.03 -0.01 0.09 0.00 0.04 0.04 0.00 11 1 0.03 0.21 0.29 -0.01 0.06 -0.10 0.01 -0.25 -0.07 12 1 -0.20 0.15 -0.19 0.20 0.31 0.15 0.13 0.24 0.07 13 1 0.00 0.00 0.19 -0.07 -0.36 0.00 -0.02 -0.45 0.00 14 6 -0.07 -0.01 0.00 -0.02 -0.03 -0.10 -0.03 0.00 -0.04 15 1 0.20 -0.15 -0.19 0.20 0.31 -0.15 0.13 0.24 -0.07 16 1 -0.03 -0.21 0.29 -0.01 0.06 0.10 0.01 -0.25 0.07 16 17 18 BG BU AG Frequencies -- 1002.7494 1036.6334 1053.6143 Red. masses -- 1.0371 1.6623 1.2765 Frc consts -- 0.6144 1.0525 0.8349 IR Inten -- 0.0000 0.2562 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 0.01 0.03 0.11 0.00 -0.02 -0.07 2 6 0.00 0.00 0.00 -0.05 -0.01 0.00 0.03 0.01 0.00 3 1 0.14 -0.24 0.16 0.21 -0.29 0.30 -0.14 0.35 -0.24 4 1 -0.04 0.23 -0.23 0.03 -0.07 -0.04 -0.03 0.18 0.01 5 1 0.00 0.00 -0.28 -0.04 0.15 0.00 0.02 -0.10 0.00 6 6 0.02 0.00 0.01 0.01 0.03 -0.11 0.00 -0.02 0.07 7 1 -0.14 0.24 0.16 0.21 -0.29 -0.30 -0.14 0.35 0.24 8 1 0.04 -0.23 -0.23 0.03 -0.07 0.04 -0.03 0.18 -0.01 9 6 0.02 0.00 -0.01 0.01 0.03 0.11 0.00 0.02 0.07 10 6 0.00 0.00 0.00 -0.05 -0.01 0.00 -0.03 -0.01 0.00 11 1 0.04 -0.23 0.23 0.03 -0.07 -0.04 0.03 -0.18 -0.01 12 1 -0.14 0.24 -0.16 0.21 -0.29 0.30 0.14 -0.35 0.24 13 1 0.00 0.00 0.28 -0.04 0.15 0.00 -0.02 0.10 0.00 14 6 -0.02 0.00 -0.01 0.01 0.03 -0.11 0.00 0.02 -0.07 15 1 0.14 -0.24 -0.16 0.21 -0.29 -0.30 0.14 -0.35 -0.24 16 1 -0.04 0.23 0.23 0.03 -0.07 0.04 0.03 -0.18 0.01 19 20 21 AU BG AG Frequencies -- 1058.5620 1128.1446 1128.6576 Red. masses -- 1.0496 1.2297 1.2096 Frc consts -- 0.6930 0.9221 0.9079 IR Inten -- 1.4331 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 0.00 -0.07 0.02 0.05 -0.01 0.03 2 6 0.00 0.00 -0.01 0.00 0.00 0.03 -0.04 0.00 0.00 3 1 0.07 -0.18 0.09 -0.01 0.35 -0.08 0.03 -0.07 0.04 4 1 -0.01 0.42 -0.12 -0.04 0.33 -0.06 0.00 0.45 0.02 5 1 0.00 0.00 -0.16 0.00 0.00 -0.03 -0.01 0.27 0.00 6 6 -0.02 -0.02 0.01 0.00 0.07 0.02 0.05 -0.01 -0.03 7 1 -0.07 0.18 0.09 0.01 -0.35 -0.08 0.03 -0.07 -0.04 8 1 0.01 -0.42 -0.12 0.04 -0.33 -0.06 0.00 0.45 -0.02 9 6 0.02 0.02 0.01 0.00 0.07 -0.02 -0.05 0.01 -0.03 10 6 0.00 0.00 -0.01 0.00 0.00 -0.03 0.04 0.00 0.00 11 1 -0.01 0.42 -0.12 0.04 -0.33 0.06 0.00 -0.45 -0.02 12 1 0.07 -0.18 0.09 0.01 -0.35 0.08 -0.03 0.07 -0.04 13 1 0.00 0.00 -0.16 0.00 0.00 0.03 0.01 -0.27 0.00 14 6 -0.02 -0.02 0.01 0.00 -0.07 -0.02 -0.05 0.01 0.03 15 1 -0.07 0.18 0.09 -0.01 0.35 0.08 -0.03 0.07 0.04 16 1 0.01 -0.42 -0.12 -0.04 0.33 0.06 0.00 -0.45 0.02 22 23 24 BU AU AG Frequencies -- 1160.0795 1260.2402 1272.5752 Red. masses -- 1.3732 1.4104 1.8603 Frc consts -- 1.0888 1.3197 1.7750 IR Inten -- 0.5411 1.5050 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.06 -0.05 -0.02 -0.04 -0.08 0.01 -0.01 2 6 0.01 0.03 0.00 0.00 0.00 0.09 0.16 -0.04 0.00 3 1 0.10 0.22 0.06 -0.05 0.08 -0.07 0.06 -0.11 0.08 4 1 -0.05 0.41 -0.11 -0.07 0.17 -0.21 -0.08 0.19 -0.39 5 1 0.00 0.04 0.00 0.00 0.00 0.54 0.17 0.01 0.00 6 6 -0.01 -0.07 -0.06 0.05 0.02 -0.04 -0.08 0.01 0.01 7 1 0.10 0.22 -0.06 0.05 -0.08 -0.07 0.06 -0.11 -0.08 8 1 -0.05 0.41 0.11 0.07 -0.17 -0.21 -0.08 0.19 0.39 9 6 -0.01 -0.07 0.06 -0.05 -0.02 -0.04 0.08 -0.01 0.01 10 6 0.01 0.03 0.00 0.00 0.00 0.09 -0.16 0.04 0.00 11 1 -0.05 0.41 -0.11 -0.07 0.17 -0.21 0.08 -0.19 0.39 12 1 0.10 0.22 0.06 -0.05 0.08 -0.07 -0.06 0.11 -0.08 13 1 0.00 0.04 0.00 0.00 0.00 0.54 -0.17 -0.01 0.00 14 6 -0.01 -0.07 -0.06 0.05 0.02 -0.04 0.08 -0.01 -0.01 15 1 0.10 0.22 -0.06 0.05 -0.08 -0.07 -0.06 0.11 0.08 16 1 -0.05 0.41 0.11 0.07 -0.17 -0.21 0.08 -0.19 -0.39 25 26 27 BG BU AU Frequencies -- 1296.9145 1302.1860 1439.4098 Red. masses -- 1.2897 2.0166 1.4147 Frc consts -- 1.2781 2.0148 1.7269 IR Inten -- 0.0000 1.6581 0.5851 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.04 -0.08 0.03 -0.04 0.03 -0.01 -0.01 2 6 0.00 0.00 0.06 0.16 -0.04 0.00 0.00 0.00 0.13 3 1 -0.04 -0.06 -0.02 0.02 -0.22 0.07 -0.26 0.04 -0.20 4 1 -0.06 0.08 -0.20 -0.07 0.08 -0.38 0.03 -0.02 -0.17 5 1 0.00 0.00 0.61 0.17 0.00 0.00 0.00 0.00 -0.46 6 6 0.05 -0.01 -0.04 -0.08 0.03 0.04 -0.03 0.01 -0.01 7 1 0.04 0.06 -0.02 0.02 -0.22 -0.07 0.26 -0.04 -0.20 8 1 0.06 -0.08 -0.20 -0.07 0.08 0.38 -0.03 0.02 -0.17 9 6 0.05 -0.01 0.04 -0.08 0.03 -0.04 0.03 -0.01 -0.01 10 6 0.00 0.00 -0.06 0.16 -0.04 0.00 0.00 0.00 0.13 11 1 0.06 -0.08 0.20 -0.07 0.08 -0.38 0.03 -0.02 -0.17 12 1 0.04 0.06 0.02 0.02 -0.22 0.07 -0.26 0.04 -0.20 13 1 0.00 0.00 -0.61 0.17 0.00 0.00 0.00 0.00 -0.46 14 6 -0.05 0.01 0.04 -0.08 0.03 0.04 -0.03 0.01 -0.01 15 1 -0.04 -0.06 0.02 0.02 -0.22 -0.07 0.26 -0.04 -0.20 16 1 -0.06 0.08 0.20 -0.07 0.08 0.38 -0.03 0.02 -0.17 28 29 30 BG BU AG Frequencies -- 1472.5302 1549.2915 1550.1550 Red. masses -- 1.2312 1.2587 1.2350 Frc consts -- 1.5730 1.7801 1.7486 IR Inten -- 0.0000 7.3429 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.00 0.04 0.00 0.06 -0.04 0.00 -0.06 2 6 0.00 0.00 -0.09 -0.03 0.02 0.00 0.03 -0.02 0.00 3 1 0.31 0.02 0.19 -0.33 -0.01 -0.15 0.33 0.04 0.15 4 1 -0.04 0.10 0.27 0.07 -0.07 -0.32 -0.07 0.07 0.32 5 1 0.00 0.00 0.26 -0.04 0.00 0.00 0.04 -0.01 0.00 6 6 0.02 0.02 0.00 0.04 0.00 -0.06 -0.04 0.00 0.06 7 1 -0.31 -0.02 0.19 -0.33 -0.01 0.15 0.33 0.04 -0.15 8 1 0.04 -0.10 0.27 0.07 -0.07 0.32 -0.07 0.07 -0.32 9 6 0.02 0.02 0.00 0.04 0.00 0.06 0.04 0.00 0.06 10 6 0.00 0.00 0.09 -0.03 0.02 0.00 -0.03 0.02 0.00 11 1 0.04 -0.10 -0.27 0.07 -0.07 -0.32 0.07 -0.07 -0.32 12 1 -0.31 -0.02 -0.19 -0.33 -0.01 -0.15 -0.33 -0.04 -0.15 13 1 0.00 0.00 -0.26 -0.04 0.00 0.00 -0.04 0.01 0.00 14 6 -0.02 -0.02 0.00 0.04 0.00 -0.06 0.04 0.00 -0.06 15 1 0.31 0.02 -0.19 -0.33 -0.01 0.15 -0.33 -0.04 0.15 16 1 -0.04 0.10 -0.27 0.07 -0.07 0.32 0.07 -0.07 0.32 31 32 33 AU BG BG Frequencies -- 1556.2081 1609.3976 3128.0051 Red. masses -- 1.6055 2.9084 1.0584 Frc consts -- 2.2909 4.4384 6.1015 IR Inten -- 0.0015 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.08 0.04 -0.02 0.13 0.01 0.01 0.03 2 6 0.00 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 3 1 0.27 0.08 0.07 -0.22 -0.02 -0.01 0.18 -0.07 -0.30 4 1 -0.07 0.10 0.34 0.08 -0.02 -0.31 -0.34 -0.04 -0.02 5 1 0.00 0.00 -0.21 0.00 0.00 0.32 0.00 0.00 0.00 6 6 0.03 0.01 -0.08 -0.04 0.02 0.13 -0.01 -0.01 0.03 7 1 -0.27 -0.08 0.07 0.22 0.02 -0.01 -0.18 0.07 -0.30 8 1 0.07 -0.10 0.34 -0.08 0.02 -0.31 0.34 0.04 -0.02 9 6 -0.03 -0.01 -0.08 -0.04 0.02 -0.13 -0.01 -0.01 -0.03 10 6 0.00 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 11 1 -0.07 0.10 0.34 -0.08 0.02 0.31 0.34 0.04 0.02 12 1 0.27 0.08 0.07 0.22 0.02 0.01 -0.18 0.07 0.30 13 1 0.00 0.00 -0.21 0.00 0.00 -0.32 0.00 0.00 0.00 14 6 0.03 0.01 -0.08 0.04 -0.02 -0.13 0.01 0.01 -0.03 15 1 -0.27 -0.08 0.07 -0.22 -0.02 0.01 0.18 -0.07 0.30 16 1 0.07 -0.10 0.34 0.08 -0.02 0.31 -0.34 -0.04 0.02 34 35 36 BU AU AG Frequencies -- 3129.1260 3132.1232 3132.7624 Red. masses -- 1.0586 1.0573 1.0603 Frc consts -- 6.1072 6.1115 6.1311 IR Inten -- 25.3367 52.6070 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 -0.02 -0.01 -0.03 -0.01 -0.01 -0.03 2 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 3 1 0.18 -0.07 -0.31 -0.18 0.07 0.29 -0.17 0.07 0.29 4 1 -0.30 -0.03 -0.01 0.35 0.04 0.02 0.28 0.03 0.01 5 1 -0.22 0.03 0.00 0.00 0.00 0.00 0.30 -0.03 0.00 6 6 0.01 0.01 -0.03 0.02 0.01 -0.03 -0.01 -0.01 0.03 7 1 0.18 -0.07 0.31 0.18 -0.07 0.29 -0.17 0.07 -0.29 8 1 -0.30 -0.03 0.01 -0.35 -0.04 0.02 0.28 0.03 -0.01 9 6 0.01 0.01 0.03 -0.02 -0.01 -0.03 0.01 0.01 0.03 10 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 11 1 -0.30 -0.03 -0.01 0.35 0.04 0.02 -0.28 -0.03 -0.01 12 1 0.18 -0.07 -0.31 -0.18 0.07 0.29 0.17 -0.07 -0.29 13 1 -0.22 0.03 0.00 0.00 0.00 0.00 -0.30 0.03 0.00 14 6 0.01 0.01 -0.03 0.02 0.01 -0.03 0.01 0.01 -0.03 15 1 0.18 -0.07 0.31 0.18 -0.07 0.29 0.17 -0.07 0.29 16 1 -0.30 -0.03 0.01 -0.35 -0.04 0.02 -0.28 -0.03 0.01 37 38 39 BU AG AU Frequencies -- 3143.6508 3144.9513 3196.3636 Red. masses -- 1.0885 1.0859 1.1148 Frc consts -- 6.3377 6.3280 6.7106 IR Inten -- 21.7401 0.0000 11.3553 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.02 0.00 0.01 -0.04 0.00 0.02 2 6 -0.06 0.01 0.00 -0.05 0.01 0.00 0.00 0.00 0.00 3 1 0.02 -0.01 -0.03 0.04 -0.02 -0.07 0.17 -0.07 -0.31 4 1 -0.19 -0.02 -0.01 -0.23 -0.03 -0.02 0.34 0.04 0.03 5 1 0.64 -0.07 0.00 0.61 -0.07 0.00 0.00 0.00 0.00 6 6 0.01 0.00 -0.01 0.02 0.00 -0.01 0.04 0.00 0.02 7 1 0.02 -0.01 0.03 0.04 -0.02 0.07 -0.17 0.07 -0.31 8 1 -0.19 -0.02 0.01 -0.23 -0.03 0.02 -0.34 -0.04 0.03 9 6 0.01 0.00 0.01 -0.02 0.00 -0.01 -0.04 0.00 0.02 10 6 -0.06 0.01 0.00 0.05 -0.01 0.00 0.00 0.00 0.00 11 1 -0.19 -0.02 -0.01 0.23 0.03 0.02 0.34 0.04 0.03 12 1 0.02 -0.01 -0.03 -0.04 0.02 0.07 0.17 -0.07 -0.31 13 1 0.64 -0.07 0.00 -0.61 0.07 0.00 0.00 0.00 0.00 14 6 0.01 0.00 -0.01 -0.02 0.00 0.01 0.04 0.00 0.02 15 1 0.02 -0.01 0.03 -0.04 0.02 -0.07 -0.17 0.07 -0.31 16 1 -0.19 -0.02 0.01 0.23 0.03 -0.02 -0.34 -0.04 0.03 40 41 42 AG BG BU Frequencies -- 3199.7944 3200.4467 3202.8041 Red. masses -- 1.1143 1.1139 1.1120 Frc consts -- 6.7222 6.7223 6.7207 IR Inten -- 0.0000 0.0000 62.0815 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 0.04 0.00 -0.02 0.04 0.00 -0.02 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 3 1 0.16 -0.07 -0.30 -0.16 0.07 0.30 -0.16 0.07 0.28 4 1 0.34 0.04 0.03 -0.35 -0.05 -0.03 -0.35 -0.04 -0.03 5 1 0.16 -0.02 0.00 0.00 0.00 0.00 -0.17 0.02 0.00 6 6 -0.04 0.00 -0.02 -0.04 0.00 -0.02 0.04 0.00 0.02 7 1 0.16 -0.07 0.30 0.16 -0.07 0.30 -0.16 0.07 -0.28 8 1 0.34 0.04 -0.03 0.35 0.05 -0.03 -0.35 -0.04 0.03 9 6 0.04 0.00 -0.02 -0.04 0.00 0.02 0.04 0.00 -0.02 10 6 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 11 1 -0.34 -0.04 -0.03 0.35 0.05 0.03 -0.35 -0.04 -0.03 12 1 -0.16 0.07 0.30 0.16 -0.07 -0.30 -0.16 0.07 0.28 13 1 -0.16 0.02 0.00 0.00 0.00 0.00 -0.17 0.02 0.00 14 6 0.04 0.00 0.02 0.04 0.00 0.02 0.04 0.00 0.02 15 1 -0.16 0.07 -0.30 -0.16 0.07 -0.30 -0.16 0.07 -0.28 16 1 -0.34 -0.04 0.03 -0.35 -0.05 0.03 -0.35 -0.04 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 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 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 -- 399.75004 443.34506 733.88225 X -0.24475 0.00000 0.96959 Y 0.96959 0.00000 0.24475 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.21667 0.19536 0.11802 Rotational constants (GHZ): 4.51467 4.07074 2.45917 1 imaginary frequencies ignored. Zero-point vibrational energy 372960.0 (Joules/Mol) 89.13959 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 280.68 377.81 537.84 560.62 630.79 (Kelvin) 700.82 740.89 1123.63 1137.68 1194.37 1271.46 1353.83 1421.73 1425.00 1442.73 1491.48 1515.91 1523.03 1623.15 1623.88 1669.09 1813.20 1830.95 1865.97 1873.55 2070.99 2118.64 2229.08 2230.32 2239.03 2315.56 4500.50 4502.11 4506.42 4507.34 4523.01 4524.88 4598.85 4603.78 4604.72 4608.11 Zero-point correction= 0.142053 (Hartree/Particle) Thermal correction to Energy= 0.147982 Thermal correction to Enthalpy= 0.148926 Thermal correction to Gibbs Free Energy= 0.113813 Sum of electronic and zero-point Energies= -234.414879 Sum of electronic and thermal Energies= -234.408950 Sum of electronic and thermal Enthalpies= -234.408006 Sum of electronic and thermal Free Energies= -234.443119 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.860 23.288 73.902 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 24.990 Vibrational 91.083 17.326 9.783 Vibration 1 0.636 1.847 2.179 Vibration 2 0.670 1.741 1.644 Vibration 3 0.745 1.526 1.064 Vibration 4 0.758 1.492 1.001 Vibration 5 0.799 1.386 0.832 Vibration 6 0.843 1.279 0.691 Vibration 7 0.870 1.217 0.622 Q Log10(Q) Ln(Q) Total Bot 0.446449D-52 -52.350228 -120.540854 Total V=0 0.976038D+13 12.989467 29.909352 Vib (Bot) 0.236636D-64 -64.625920 -148.806680 Vib (Bot) 1 0.102401D+01 0.010305 0.023728 Vib (Bot) 2 0.738715D+00 -0.131523 -0.302843 Vib (Bot) 3 0.485752D+00 -0.313586 -0.722058 Vib (Bot) 4 0.460864D+00 -0.336427 -0.774653 Vib (Bot) 5 0.394803D+00 -0.403620 -0.929369 Vib (Bot) 6 0.341260D+00 -0.466914 -1.075110 Vib (Bot) 7 0.314910D+00 -0.501814 -1.155469 Vib (V=0) 0.517338D+01 0.713775 1.643527 Vib (V=0) 1 0.163956D+01 0.214728 0.494429 Vib (V=0) 2 0.139202D+01 0.143646 0.330756 Vib (V=0) 3 0.119710D+01 0.078132 0.179906 Vib (V=0) 4 0.118000D+01 0.071881 0.165512 Vib (V=0) 5 0.113708D+01 0.055790 0.128462 Vib (V=0) 6 0.110536D+01 0.043503 0.100169 Vib (V=0) 7 0.109090D+01 0.037787 0.087007 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.645498D+05 4.809895 11.075192 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029541 0.000093204 0.000015075 2 6 -0.000109406 0.000000000 -0.000089188 3 1 -0.000010883 -0.000016396 0.000010837 4 1 -0.000005323 -0.000023414 0.000000342 5 1 -0.000003403 0.000000000 0.000010485 6 6 0.000029541 -0.000093204 0.000015075 7 1 -0.000010883 0.000016396 0.000010837 8 1 -0.000005323 0.000023414 0.000000342 9 6 -0.000029541 -0.000093204 -0.000015075 10 6 0.000109406 0.000000000 0.000089188 11 1 0.000005323 0.000023414 -0.000000342 12 1 0.000010883 0.000016396 -0.000010837 13 1 0.000003403 0.000000000 -0.000010485 14 6 -0.000029541 0.000093204 -0.000015075 15 1 0.000010883 -0.000016396 -0.000010837 16 1 0.000005323 -0.000023414 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109406 RMS 0.000041724 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 --- -0.14015 0.00302 0.00952 0.01194 0.01289 Eigenvalues --- 0.01647 0.01990 0.02326 0.03272 0.03553 Eigenvalues --- 0.03832 0.04366 0.04709 0.04982 0.05135 Eigenvalues --- 0.06665 0.06947 0.07661 0.08595 0.08929 Eigenvalues --- 0.08999 0.14175 0.15220 0.15229 0.15890 Eigenvalues --- 0.16168 0.19004 0.20940 0.27596 0.32424 Eigenvalues --- 0.41565 0.49384 0.61270 0.64807 0.80442 Eigenvalues --- 0.90036 0.90408 0.90875 1.02033 1.08308 Eigenvalues --- 1.09634 1.19362 Eigenvalue 1 is -1.40D-01 should be greater than 0.000000 Eigenvector: X6 X9 X1 X14 Z6 1 -0.48156 0.48156 0.48156 -0.48156 0.08787 Z9 Z1 Z14 Y2 Y10 1 -0.08787 -0.08787 0.08787 0.07165 0.07165 Angle between quadratic step and forces= 63.52 degrees. ClnCor: largest displacement from symmetrization is 3.11D-11 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 8.95D-16 for atom 3. TrRot= 0.000000 0.000000 0.000000 0.000000 -0.000032 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.79598 0.00003 0.00000 0.00005 0.00003 -1.79595 Y1 -2.30292 0.00009 0.00000 0.00039 0.00039 -2.30253 Z1 0.48038 0.00002 0.00000 -0.00011 -0.00016 0.48022 X2 -2.70497 -0.00011 0.00000 -0.00064 -0.00063 -2.70560 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 -0.49171 -0.00009 0.00000 -0.00049 -0.00058 -0.49229 X3 -2.47869 -0.00001 0.00000 0.00011 0.00012 -2.47857 Y3 -4.05397 -0.00002 0.00000 -0.00006 -0.00006 -4.05403 Z3 -0.36195 0.00001 0.00000 0.00062 0.00055 -0.36140 X4 -1.53878 -0.00001 0.00000 -0.00009 -0.00017 -1.53894 Y4 -2.45646 -0.00002 0.00000 0.00063 0.00063 -2.45583 Z4 2.51558 0.00000 0.00000 -0.00006 -0.00011 2.51547 X5 -3.44540 0.00000 0.00000 -0.00088 -0.00080 -3.44620 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 -2.41488 0.00001 0.00000 -0.00034 -0.00045 -2.41533 X6 -1.79598 0.00003 0.00000 0.00005 0.00003 -1.79595 Y6 2.30292 -0.00009 0.00000 -0.00039 -0.00039 2.30253 Z6 0.48038 0.00002 0.00000 -0.00011 -0.00016 0.48022 X7 -2.47869 -0.00001 0.00000 0.00011 0.00012 -2.47857 Y7 4.05397 0.00002 0.00000 0.00006 0.00006 4.05403 Z7 -0.36195 0.00001 0.00000 0.00062 0.00055 -0.36140 X8 -1.53878 -0.00001 0.00000 -0.00009 -0.00017 -1.53894 Y8 2.45646 0.00002 0.00000 -0.00063 -0.00063 2.45583 Z8 2.51558 0.00000 0.00000 -0.00006 -0.00011 2.51547 X9 1.79598 -0.00003 0.00000 -0.00005 -0.00003 1.79595 Y9 2.30292 -0.00009 0.00000 -0.00039 -0.00039 2.30253 Z9 -0.48038 -0.00002 0.00000 0.00011 0.00016 -0.48022 X10 2.70497 0.00011 0.00000 0.00064 0.00063 2.70560 Y10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z10 0.49171 0.00009 0.00000 0.00049 0.00058 0.49229 X11 1.53878 0.00001 0.00000 0.00009 0.00017 1.53894 Y11 2.45646 0.00002 0.00000 -0.00063 -0.00063 2.45583 Z11 -2.51558 0.00000 0.00000 0.00006 0.00011 -2.51547 X12 2.47869 0.00001 0.00000 -0.00011 -0.00012 2.47857 Y12 4.05397 0.00002 0.00000 0.00006 0.00006 4.05403 Z12 0.36195 -0.00001 0.00000 -0.00062 -0.00055 0.36140 X13 3.44540 0.00000 0.00000 0.00088 0.00080 3.44620 Y13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z13 2.41488 -0.00001 0.00000 0.00034 0.00045 2.41533 X14 1.79598 -0.00003 0.00000 -0.00005 -0.00003 1.79595 Y14 -2.30292 0.00009 0.00000 0.00039 0.00039 -2.30253 Z14 -0.48038 -0.00002 0.00000 0.00011 0.00016 -0.48022 X15 2.47869 0.00001 0.00000 -0.00011 -0.00012 2.47857 Y15 -4.05397 -0.00002 0.00000 -0.00006 -0.00006 -4.05403 Z15 0.36195 -0.00001 0.00000 -0.00062 -0.00055 0.36140 X16 1.53878 0.00001 0.00000 0.00009 0.00017 1.53894 Y16 -2.45646 -0.00002 0.00000 0.00063 0.00063 -2.45583 Z16 -2.51558 0.00000 0.00000 0.00006 0.00011 -2.51547 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.000800 0.001800 YES RMS Displacement 0.000379 0.001200 YES Predicted change in Energy=-1.722711D-07 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 4 15:15:34 2014.