Entering Link 1 = C:\G09W\l1.exe PID= 1292. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 28-Nov-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\km1710\Desktop\M3\KM_COPE_A2_FRE.chk --------------------------------- # freq hf/3-21g 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=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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 ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.5438 0.16944 -0.5275 H -0.64921 1.24637 -0.6036 H -0.20978 -0.19872 -1.49256 C 0.54389 -0.16913 0.5279 H 0.2099 0.19907 1.49295 H 0.64925 -1.24607 0.60401 C -1.87014 -0.45426 -0.16883 H -1.89006 -1.53101 -0.16412 C 1.87035 0.45426 0.16926 H 1.89069 1.53099 0.16496 C -2.95635 0.21894 0.14612 H -2.97523 1.29341 0.15246 H -3.87293 -0.2745 0.40792 C 2.95607 -0.21922 -0.14684 H 3.87282 0.27398 -0.40854 H 2.9744 -1.29369 -0.15415 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 -0.543801 0.169439 -0.527502 2 1 0 -0.649212 1.246373 -0.603597 3 1 0 -0.209783 -0.198720 -1.492556 4 6 0 0.543893 -0.169131 0.527897 5 1 0 0.209897 0.199072 1.492949 6 1 0 0.649252 -1.246070 0.604006 7 6 0 -1.870136 -0.454258 -0.168834 8 1 0 -1.890055 -1.531005 -0.164124 9 6 0 1.870346 0.454261 0.169263 10 1 0 1.890694 1.530986 0.164959 11 6 0 -2.956350 0.218938 0.146123 12 1 0 -2.975232 1.293412 0.152455 13 1 0 -3.872929 -0.274500 0.407917 14 6 0 2.956072 -0.219222 -0.146835 15 1 0 3.872817 0.273978 -0.408538 16 1 0 2.974403 -1.293689 -0.154146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084753 0.000000 3 H 1.085559 1.752609 0.000000 4 C 1.552925 2.169661 2.156649 0.000000 5 H 2.156655 2.496079 3.040988 1.085565 0.000000 6 H 2.169643 3.058854 2.496088 1.084754 1.752623 7 C 1.508909 2.138181 2.138764 2.528689 2.741332 8 H 2.199080 3.073541 2.522504 2.873621 3.185727 9 C 2.528777 2.751895 2.741343 1.508878 2.138775 10 H 2.874035 2.668858 3.186101 2.199090 2.522426 11 C 2.505317 2.634500 3.225420 3.542323 3.440851 12 H 2.763605 2.446262 3.546862 3.829390 3.624852 13 H 3.486429 3.705208 4.127491 4.419708 4.251004 14 C 3.541903 3.918504 3.440062 2.505270 3.225731 15 H 4.419456 4.629508 4.250431 3.486401 4.127741 16 H 3.828563 4.447978 3.623443 2.763547 3.547358 6 7 8 9 10 6 H 0.000000 7 C 2.751647 0.000000 8 H 2.668200 1.076942 0.000000 9 C 2.138036 3.864055 4.265330 0.000000 10 H 3.073431 4.265730 4.876284 1.076926 0.000000 11 C 3.918708 1.316150 2.072568 4.832485 5.021520 12 H 4.448567 2.092562 3.042230 4.917731 4.871738 13 H 4.629527 2.091921 2.416159 5.794243 6.044680 14 C 2.634312 4.831978 5.020560 1.316168 2.072552 15 H 3.705019 5.793902 6.043873 2.091948 2.416150 16 H 2.446097 4.916749 4.870254 2.092574 3.042210 11 12 13 14 15 11 C 0.000000 12 H 1.074659 0.000000 13 H 1.073375 1.824683 0.000000 14 C 5.935869 6.128458 6.851719 0.000000 15 H 6.851876 6.946203 7.807945 1.073385 0.000000 16 H 6.127971 6.495018 6.945547 1.074648 1.824676 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543801 -0.169439 -0.527502 2 1 0 0.649212 -1.246373 -0.603597 3 1 0 0.209783 0.198720 -1.492556 4 6 0 -0.543893 0.169131 0.527897 5 1 0 -0.209897 -0.199072 1.492949 6 1 0 -0.649252 1.246070 0.604006 7 6 0 1.870136 0.454258 -0.168834 8 1 0 1.890055 1.531005 -0.164124 9 6 0 -1.870346 -0.454261 0.169263 10 1 0 -1.890694 -1.530986 0.164959 11 6 0 2.956350 -0.218938 0.146123 12 1 0 2.975232 -1.293412 0.152455 13 1 0 3.872929 0.274500 0.407917 14 6 0 -2.956072 0.219222 -0.146835 15 1 0 -3.872817 -0.273978 -0.408538 16 1 0 -2.974403 1.293689 -0.154146 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9012156 1.3638966 1.3467009 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0936729026 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692535258 A.U. after 11 cycles Convg = 0.4052D-08 -V/T = 2.0018 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 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.10D+01 2.74D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 9.66D-01 2.22D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.61D-01 1.42D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 3.61D-03 1.12D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.12D-05 1.43D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 5.67D-07 1.31D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 3.53D-08 7.55D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 1.37D-09 5.90D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.03D-11 8.14D-07. 1 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.57D-13 9.46D-08. Inverted reduced A of dimension 28 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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 canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.82D-02 5.01D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-03 1.12D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-05 7.18D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-07 5.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.45D-10 3.87D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-12 2.28D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-14 1.24D-08. Inverted reduced A of dimension 291 with in-core refinement. Isotropic polarizability for W= 0.000000 57.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17277 -11.17255 -11.16818 -11.16798 -11.15787 Alpha occ. eigenvalues -- -11.15787 -1.09909 -1.05402 -0.97642 -0.86631 Alpha occ. eigenvalues -- -0.76232 -0.75262 -0.65915 -0.63805 -0.61328 Alpha occ. eigenvalues -- -0.56626 -0.56535 -0.52796 -0.49669 -0.48256 Alpha occ. eigenvalues -- -0.46367 -0.37256 -0.35296 Alpha virt. eigenvalues -- 0.18368 0.19661 0.28202 0.28623 0.30480 Alpha virt. eigenvalues -- 0.32312 0.33426 0.34211 0.37388 0.37415 Alpha virt. eigenvalues -- 0.37826 0.39229 0.43785 0.51320 0.53017 Alpha virt. eigenvalues -- 0.60382 0.60432 0.85535 0.90358 0.92872 Alpha virt. eigenvalues -- 0.94062 0.98695 0.99994 1.01559 1.01848 Alpha virt. eigenvalues -- 1.09459 1.10507 1.11892 1.12369 1.12455 Alpha virt. eigenvalues -- 1.19319 1.21504 1.27301 1.30309 1.33137 Alpha virt. eigenvalues -- 1.36147 1.36848 1.39496 1.39597 1.42238 Alpha virt. eigenvalues -- 1.43027 1.46178 1.62117 1.66275 1.72137 Alpha virt. eigenvalues -- 1.76262 1.81094 1.98565 2.16369 2.22787 Alpha virt. eigenvalues -- 2.52940 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462861 0.391641 0.382648 0.234631 -0.049114 -0.043506 2 H 0.391641 0.499272 -0.022581 -0.043502 -0.001046 0.002814 3 H 0.382648 -0.022581 0.500986 -0.049118 0.003366 -0.001046 4 C 0.234631 -0.043502 -0.049118 5.462879 0.382653 0.391645 5 H -0.049114 -0.001046 0.003366 0.382653 0.500981 -0.022582 6 H -0.043506 0.002814 -0.001046 0.391645 -0.022582 0.499296 7 C 0.273837 -0.049614 -0.045512 -0.082160 0.000962 -0.000105 8 H -0.040153 0.002211 -0.000552 -0.000139 0.000209 0.001404 9 C -0.082148 -0.000104 0.000961 0.273847 -0.045502 -0.049635 10 H -0.000134 0.001402 0.000208 -0.040146 -0.000557 0.002211 11 C -0.080072 0.001784 0.000950 0.000761 0.000917 0.000182 12 H -0.001949 0.002262 0.000058 0.000056 0.000062 0.000003 13 H 0.002627 0.000055 -0.000059 -0.000070 -0.000010 0.000000 14 C 0.000758 0.000182 0.000921 -0.080097 0.000955 0.001781 15 H -0.000070 0.000000 -0.000010 0.002627 -0.000059 0.000055 16 H 0.000056 0.000003 0.000062 -0.001949 0.000057 0.002262 7 8 9 10 11 12 1 C 0.273837 -0.040153 -0.082148 -0.000134 -0.080072 -0.001949 2 H -0.049614 0.002211 -0.000104 0.001402 0.001784 0.002262 3 H -0.045512 -0.000552 0.000961 0.000208 0.000950 0.000058 4 C -0.082160 -0.000139 0.273847 -0.040146 0.000761 0.000056 5 H 0.000962 0.000209 -0.045502 -0.000557 0.000917 0.000062 6 H -0.000105 0.001404 -0.049635 0.002211 0.000182 0.000003 7 C 5.268812 0.398238 0.004457 -0.000033 0.544572 -0.054801 8 H 0.398238 0.459320 -0.000032 0.000000 -0.040988 0.002310 9 C 0.004457 -0.000032 5.268821 0.398242 -0.000055 -0.000001 10 H -0.000033 0.000000 0.398242 0.459318 0.000002 0.000000 11 C 0.544572 -0.040988 -0.000055 0.000002 5.195544 0.399797 12 H -0.054801 0.002310 -0.000001 0.000000 0.399797 0.469534 13 H -0.051138 -0.002115 0.000001 0.000000 0.396009 -0.021670 14 C -0.000055 0.000002 0.544559 -0.040992 0.000000 0.000000 15 H 0.000001 0.000000 -0.051133 -0.002115 0.000000 0.000000 16 H -0.000001 0.000000 -0.054801 0.002310 0.000000 0.000000 13 14 15 16 1 C 0.002627 0.000758 -0.000070 0.000056 2 H 0.000055 0.000182 0.000000 0.000003 3 H -0.000059 0.000921 -0.000010 0.000062 4 C -0.000070 -0.080097 0.002627 -0.001949 5 H -0.000010 0.000955 -0.000059 0.000057 6 H 0.000000 0.001781 0.000055 0.002262 7 C -0.051138 -0.000055 0.000001 -0.000001 8 H -0.002115 0.000002 0.000000 0.000000 9 C 0.000001 0.544559 -0.051133 -0.054801 10 H 0.000000 -0.040992 -0.002115 0.002310 11 C 0.396009 0.000000 0.000000 0.000000 12 H -0.021670 0.000000 0.000000 0.000000 13 H 0.466148 0.000000 0.000000 0.000000 14 C 0.000000 5.195568 0.396008 0.399796 15 H 0.000000 0.396008 0.466148 -0.021672 16 H 0.000000 0.399796 -0.021672 0.469538 Mulliken atomic charges: 1 1 C -0.451914 2 H 0.215220 3 H 0.228718 4 C -0.451918 5 H 0.228708 6 H 0.215219 7 C -0.207460 8 H 0.220286 9 C -0.207477 10 H 0.220284 11 C -0.419403 12 H 0.204341 13 H 0.210222 14 C -0.419385 15 H 0.210221 16 H 0.204338 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007976 4 C -0.007991 7 C 0.012826 9 C 0.012808 11 C -0.004840 14 C -0.004827 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.081287 2 H -0.020751 3 H -0.018773 4 C 0.081281 5 H -0.018752 6 H -0.020746 7 C 0.024162 8 H 0.011283 9 C 0.024159 10 H 0.011281 11 C -0.143435 12 H 0.036939 13 H 0.029278 14 C -0.143435 15 H 0.029285 16 H 0.036939 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.041763 2 H 0.000000 3 H 0.000000 4 C 0.041783 5 H 0.000000 6 H 0.000000 7 C 0.035445 8 H 0.000000 9 C 0.035440 10 H 0.000000 11 C -0.077219 12 H 0.000000 13 H 0.000000 14 C -0.077212 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 910.2454 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0001 Z= -0.0003 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9001 YY= -36.1946 ZZ= -42.0926 XY= -0.0386 XZ= 1.6302 YZ= -0.2349 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1624 YY= 2.8678 ZZ= -3.0302 XY= -0.0386 XZ= 1.6302 YZ= -0.2349 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0063 YYY= 0.0000 ZZZ= 0.0010 XYY= 0.0003 XXY= -0.0036 XXZ= -0.0067 XZZ= -0.0019 YZZ= -0.0003 YYZ= -0.0009 XYZ= 0.0065 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.1062 YYYY= -93.2255 ZZZZ= -87.8527 XXXY= 3.8781 XXXZ= 36.2630 YYYX= -1.7143 YYYZ= -0.1126 ZZZX= 1.0285 ZZZY= -1.3289 XXYY= -183.2007 XXZZ= -217.8803 YYZZ= -33.4089 XXYZ= 1.2573 YYXZ= 0.6217 ZZXY= -0.2039 N-N= 2.130936729026D+02 E-N=-9.643620857636D+02 KE= 2.312826571291D+02 Exact polarizability: 85.793 -10.686 54.911 11.170 -2.511 32.646 Approx polarizability: 61.361 -9.980 50.814 9.479 -3.049 29.390 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.3674 0.0002 0.0004 0.0004 1.5850 2.2412 Low frequencies --- 71.4362 85.7767 116.2732 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 A A A Frequencies -- 71.4362 85.7767 116.2732 Red. masses -- 2.6539 2.7324 2.4545 Frc consts -- 0.0080 0.0118 0.0196 IR Inten -- 0.0092 0.0634 0.0000 Raman Activ -- 0.0000 0.0000 12.3559 Depolar (P) -- 0.7418 0.7454 0.7423 Depolar (U) -- 0.8517 0.8541 0.8521 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.12 0.00 0.18 -0.07 0.06 -0.09 0.10 2 1 -0.06 0.03 0.09 -0.11 0.18 -0.16 0.07 -0.10 0.28 3 1 -0.04 0.05 0.13 0.06 0.30 -0.04 0.18 -0.25 -0.01 4 6 -0.04 0.03 0.12 0.00 0.18 -0.07 -0.06 0.09 -0.10 5 1 -0.04 0.05 0.13 0.06 0.30 -0.04 -0.18 0.25 0.01 6 1 -0.06 0.03 0.09 -0.11 0.18 -0.16 -0.07 0.10 -0.28 7 6 -0.02 0.00 0.10 0.06 0.00 0.04 0.03 -0.04 0.12 8 1 -0.06 0.00 0.33 0.20 -0.01 0.13 -0.06 -0.04 0.29 9 6 -0.02 0.00 0.10 0.06 0.00 0.04 -0.03 0.04 -0.12 10 1 -0.06 0.00 0.33 0.20 -0.01 0.13 0.06 0.04 -0.29 11 6 0.05 -0.03 -0.21 -0.05 -0.18 0.03 0.13 0.02 -0.10 12 1 0.10 -0.03 -0.45 -0.20 -0.18 -0.06 0.24 0.02 -0.27 13 1 0.07 -0.05 -0.24 0.01 -0.33 0.12 0.11 0.07 -0.11 14 6 0.05 -0.03 -0.21 -0.05 -0.18 0.03 -0.13 -0.02 0.10 15 1 0.07 -0.05 -0.24 0.01 -0.33 0.12 -0.11 -0.07 0.11 16 1 0.10 -0.03 -0.45 -0.20 -0.18 -0.06 -0.24 -0.02 0.27 4 5 6 A A A Frequencies -- 248.8576 376.4306 444.6720 Red. masses -- 1.7817 2.5305 1.9621 Frc consts -- 0.0650 0.2113 0.2286 IR Inten -- 0.4346 0.0000 0.0000 Raman Activ -- 0.0000 11.2684 6.8863 Depolar (P) -- 0.7357 0.4791 0.5545 Depolar (U) -- 0.8477 0.6478 0.7134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.14 0.06 0.08 0.00 0.07 0.03 0.08 2 1 -0.04 0.03 0.20 0.04 0.09 -0.17 0.23 0.04 0.24 3 1 -0.10 -0.05 0.13 0.10 0.22 0.04 0.09 -0.18 -0.01 4 6 -0.03 0.04 0.14 -0.06 -0.08 0.00 -0.07 -0.03 -0.08 5 1 -0.10 -0.05 0.13 -0.10 -0.22 -0.04 -0.09 0.18 0.01 6 1 -0.04 0.03 0.20 -0.04 -0.09 0.17 -0.23 -0.04 -0.24 7 6 0.04 0.02 -0.10 0.17 0.00 -0.04 0.03 0.15 0.02 8 1 0.17 0.01 -0.41 0.29 0.00 -0.28 0.14 0.14 -0.10 9 6 0.04 0.02 -0.10 -0.17 0.00 0.04 -0.03 -0.15 -0.02 10 1 0.17 0.01 -0.41 -0.29 0.00 0.28 -0.14 -0.14 0.10 11 6 -0.01 -0.04 -0.03 0.16 0.00 0.02 -0.07 -0.05 -0.04 12 1 -0.16 -0.04 0.27 0.12 0.00 0.28 -0.37 -0.06 0.02 13 1 0.09 -0.10 -0.27 0.21 0.02 -0.17 0.09 -0.29 -0.15 14 6 -0.01 -0.04 -0.03 -0.16 0.00 -0.02 0.07 0.05 0.04 15 1 0.09 -0.10 -0.27 -0.21 -0.02 0.17 -0.09 0.29 0.15 16 1 -0.16 -0.04 0.27 -0.12 0.00 -0.28 0.37 0.05 -0.02 7 8 9 A A A Frequencies -- 505.4480 682.2865 744.8081 Red. masses -- 1.9490 1.5751 1.4538 Frc consts -- 0.2934 0.4320 0.4752 IR Inten -- 2.7361 0.0000 32.9206 Raman Activ -- 0.0000 23.8471 0.0000 Depolar (P) -- 0.6433 0.5534 0.5122 Depolar (U) -- 0.7829 0.7125 0.6774 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.06 0.01 0.03 -0.02 -0.06 0.03 -0.03 -0.05 2 1 0.29 -0.06 0.20 0.10 -0.02 0.10 0.07 -0.01 -0.21 3 1 0.05 -0.28 -0.06 -0.09 -0.18 -0.08 0.16 0.14 -0.03 4 6 0.10 -0.06 0.01 -0.03 0.02 0.06 0.03 -0.03 -0.05 5 1 0.05 -0.28 -0.06 0.09 0.18 0.08 0.16 0.14 -0.03 6 1 0.29 -0.06 0.20 -0.10 0.02 -0.10 0.07 -0.01 -0.21 7 6 0.00 0.13 0.00 0.09 0.04 -0.10 -0.04 0.02 0.12 8 1 -0.02 0.13 0.10 0.03 0.04 0.21 0.01 0.01 -0.18 9 6 0.00 0.13 0.00 -0.09 -0.04 0.10 -0.04 0.02 0.12 10 1 -0.02 0.13 0.10 -0.03 -0.04 -0.21 0.01 0.01 -0.18 11 6 -0.10 -0.03 -0.02 0.03 -0.01 0.03 -0.01 0.01 -0.02 12 1 -0.32 -0.03 -0.18 0.05 -0.01 -0.31 -0.15 0.01 0.27 13 1 -0.02 -0.26 0.10 -0.07 -0.08 0.50 0.14 -0.04 -0.48 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 0.07 0.08 -0.50 0.14 -0.04 -0.49 16 1 -0.32 -0.03 -0.18 -0.05 0.01 0.31 -0.15 0.01 0.27 10 11 12 A A A Frequencies -- 854.4712 975.4205 1027.8674 Red. masses -- 1.2446 2.9020 1.7801 Frc consts -- 0.5354 1.6268 1.1080 IR Inten -- 5.0254 0.3719 0.0000 Raman Activ -- 0.0000 0.0000 9.6933 Depolar (P) -- 0.6073 0.6560 0.2246 Depolar (U) -- 0.7556 0.7922 0.3668 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 -0.06 0.19 0.10 0.05 -0.06 -0.11 -0.08 2 1 -0.04 0.01 0.45 0.13 0.09 0.13 -0.22 -0.12 -0.16 3 1 0.15 -0.38 -0.28 0.25 0.06 0.02 -0.08 0.04 -0.02 4 6 -0.05 0.05 -0.06 0.19 0.10 0.05 0.06 0.11 0.08 5 1 0.15 -0.38 -0.28 0.25 0.06 0.02 0.08 -0.04 0.02 6 1 -0.04 0.01 0.45 0.13 0.09 0.13 0.22 0.12 0.16 7 6 0.00 -0.01 0.04 -0.10 -0.11 -0.03 0.03 0.05 0.05 8 1 0.08 -0.01 0.00 -0.04 -0.12 -0.01 -0.18 0.06 -0.03 9 6 0.00 -0.01 0.04 -0.10 -0.11 -0.03 -0.03 -0.05 -0.05 10 1 0.08 -0.01 0.00 -0.04 -0.12 -0.01 0.18 -0.06 0.03 11 6 0.02 -0.01 0.00 -0.11 -0.02 -0.03 0.06 0.04 0.03 12 1 0.09 -0.01 0.07 0.25 -0.01 0.05 -0.34 0.03 -0.05 13 1 0.03 0.05 -0.12 -0.31 0.36 -0.07 0.30 -0.34 -0.10 14 6 0.02 -0.01 0.00 -0.11 -0.02 -0.03 -0.06 -0.04 -0.03 15 1 0.03 0.05 -0.12 -0.31 0.36 -0.07 -0.30 0.34 0.10 16 1 0.09 -0.01 0.07 0.25 -0.01 0.05 0.34 -0.03 0.05 13 14 15 A A A Frequencies -- 1050.2905 1095.0891 1112.1531 Red. masses -- 2.8423 1.6676 1.2406 Frc consts -- 1.8473 1.1783 0.9041 IR Inten -- 0.0000 0.0000 152.9860 Raman Activ -- 14.3369 9.5230 0.0007 Depolar (P) -- 0.5894 0.2238 0.5698 Depolar (U) -- 0.7417 0.3657 0.7260 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.08 -0.09 -0.01 -0.01 0.16 0.00 0.00 0.00 2 1 0.16 -0.07 -0.31 -0.21 -0.01 -0.12 0.02 0.00 0.00 3 1 0.41 0.19 -0.05 0.12 0.26 0.21 0.00 -0.01 -0.01 4 6 -0.25 0.08 0.09 0.01 0.01 -0.16 0.00 0.00 0.00 5 1 -0.42 -0.19 0.05 -0.12 -0.26 -0.21 0.00 -0.02 -0.01 6 1 -0.16 0.07 0.31 0.21 0.01 0.12 0.02 0.00 0.00 7 6 -0.04 -0.04 -0.02 0.01 -0.01 -0.04 0.00 0.00 0.01 8 1 -0.21 -0.05 -0.11 -0.16 -0.01 -0.08 -0.05 0.00 0.21 9 6 0.04 0.04 0.02 -0.01 0.01 0.04 0.00 0.00 0.01 10 1 0.21 0.05 0.11 0.16 0.01 0.08 -0.05 0.00 0.22 11 6 -0.05 0.02 -0.02 0.02 0.03 -0.05 0.03 0.00 -0.10 12 1 -0.12 0.02 -0.03 -0.20 0.02 0.06 -0.14 0.00 0.55 13 1 -0.06 0.00 0.01 -0.04 -0.12 0.43 -0.10 0.01 0.31 14 6 0.05 -0.02 0.02 -0.02 -0.03 0.05 0.03 0.00 -0.10 15 1 0.06 0.00 -0.01 0.04 0.12 -0.43 -0.10 0.01 0.32 16 1 0.12 -0.02 0.03 0.20 -0.02 -0.05 -0.15 0.00 0.56 16 17 18 A A A Frequencies -- 1113.7056 1160.2112 1175.0370 Red. masses -- 1.2588 1.1756 1.3867 Frc consts -- 0.9199 0.9323 1.1280 IR Inten -- 0.0251 1.9335 0.0010 Raman Activ -- 4.5955 0.0000 18.1977 Depolar (P) -- 0.5581 0.5750 0.6276 Depolar (U) -- 0.7164 0.7301 0.7712 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 -0.02 -0.01 -0.01 -0.01 0.00 -0.05 2 1 -0.07 0.00 -0.02 0.16 0.01 -0.06 0.02 -0.01 0.06 3 1 0.04 0.09 0.07 -0.19 -0.05 0.04 -0.02 -0.06 -0.07 4 6 0.00 0.00 -0.05 -0.02 -0.01 -0.01 0.01 0.00 0.05 5 1 -0.04 -0.09 -0.07 -0.19 -0.05 0.04 0.03 0.06 0.07 6 1 0.07 0.00 0.02 0.16 0.01 -0.06 -0.02 0.01 -0.05 7 6 0.00 -0.01 -0.02 0.03 0.03 -0.05 -0.03 0.01 0.10 8 1 0.03 -0.01 -0.28 0.07 0.03 0.48 0.19 0.01 -0.54 9 6 0.00 0.01 0.02 0.03 0.03 -0.05 0.03 -0.01 -0.10 10 1 -0.02 0.01 0.28 0.07 0.03 0.48 -0.20 -0.01 0.55 11 6 -0.03 0.01 0.09 -0.03 -0.03 0.04 0.02 0.00 -0.05 12 1 0.12 0.01 -0.59 0.15 -0.02 0.15 0.05 0.00 -0.08 13 1 0.07 -0.03 -0.19 0.00 0.14 -0.35 -0.10 0.01 0.34 14 6 0.03 -0.01 -0.08 -0.03 -0.03 0.04 -0.02 0.01 0.05 15 1 -0.07 0.03 0.18 0.00 0.14 -0.35 0.11 -0.01 -0.35 16 1 -0.11 -0.01 0.57 0.15 -0.02 0.15 -0.05 0.00 0.08 19 20 21 A A A Frequencies -- 1177.2499 1305.5313 1377.4331 Red. masses -- 1.2543 1.9288 1.3246 Frc consts -- 1.0242 1.9370 1.4807 IR Inten -- 9.6393 0.0000 1.8010 Raman Activ -- 0.0024 4.8393 0.0000 Depolar (P) -- 0.6022 0.7367 0.6643 Depolar (U) -- 0.7517 0.8484 0.7983 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.01 0.01 0.14 -0.02 -0.02 -0.06 0.03 2 1 0.24 0.01 -0.09 0.16 0.13 0.27 -0.40 -0.09 -0.02 3 1 -0.16 -0.02 0.03 0.02 -0.16 -0.13 0.48 0.12 -0.08 4 6 -0.03 -0.02 -0.01 -0.01 -0.14 0.02 -0.02 -0.06 0.03 5 1 -0.16 -0.02 0.03 -0.02 0.16 0.13 0.48 0.12 -0.08 6 1 0.24 0.01 -0.10 -0.16 -0.13 -0.27 -0.40 -0.09 -0.02 7 6 0.01 0.05 0.06 -0.06 -0.11 -0.02 0.05 0.06 -0.02 8 1 0.38 0.05 -0.26 -0.30 -0.11 -0.08 0.08 0.06 0.08 9 6 0.01 0.05 0.06 0.06 0.11 0.02 0.05 0.06 -0.02 10 1 0.38 0.04 -0.24 0.30 0.11 0.08 0.08 0.06 0.08 11 6 -0.02 -0.05 -0.03 0.06 0.05 0.02 -0.04 -0.02 -0.01 12 1 0.28 -0.03 -0.01 -0.27 0.04 -0.07 0.10 -0.01 0.01 13 1 -0.20 0.20 0.16 0.21 -0.26 0.05 -0.13 0.15 -0.02 14 6 -0.02 -0.05 -0.03 -0.06 -0.05 -0.02 -0.04 -0.02 -0.01 15 1 -0.20 0.20 0.15 -0.21 0.26 -0.05 -0.13 0.15 -0.02 16 1 0.28 -0.03 -0.01 0.27 -0.04 0.07 0.10 -0.01 0.01 22 23 24 A A A Frequencies -- 1429.7372 1443.4539 1469.6020 Red. masses -- 1.2820 1.1096 1.2537 Frc consts -- 1.5440 1.3621 1.5953 IR Inten -- 0.3794 0.0000 1.1962 Raman Activ -- 0.0000 75.1563 0.0006 Depolar (P) -- 0.7251 0.5869 0.2555 Depolar (U) -- 0.8406 0.7397 0.4070 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 0.05 0.02 -0.02 0.03 0.02 -0.01 -0.01 2 1 0.47 0.07 -0.14 0.37 0.02 -0.17 -0.17 -0.04 0.03 3 1 0.42 0.03 -0.12 -0.43 0.01 0.20 -0.09 -0.02 0.03 4 6 -0.08 0.01 0.05 -0.02 0.02 -0.03 0.02 -0.01 -0.01 5 1 0.42 0.03 -0.12 0.43 -0.01 -0.20 -0.09 -0.02 0.03 6 1 0.47 0.07 -0.14 -0.37 -0.02 0.17 -0.17 -0.04 0.02 7 6 -0.02 -0.04 -0.04 -0.02 0.01 0.01 0.00 -0.06 0.01 8 1 0.14 -0.04 0.07 -0.26 0.02 -0.10 0.56 -0.08 0.15 9 6 -0.02 -0.04 -0.04 0.02 -0.01 -0.01 0.00 -0.06 0.01 10 1 0.14 -0.04 0.07 0.26 -0.02 0.10 0.56 -0.08 0.15 11 6 0.01 0.03 0.01 0.03 -0.03 0.01 -0.03 0.08 -0.01 12 1 -0.07 0.02 -0.05 0.14 -0.04 0.04 -0.30 0.08 -0.08 13 1 0.05 -0.08 0.05 0.05 -0.06 0.01 -0.01 0.03 -0.01 14 6 0.01 0.03 0.01 -0.03 0.03 -0.01 -0.03 0.08 -0.01 15 1 0.05 -0.08 0.05 -0.05 0.06 -0.01 -0.01 0.03 -0.01 16 1 -0.07 0.02 -0.05 -0.14 0.04 -0.04 -0.30 0.08 -0.08 25 26 27 A A A Frequencies -- 1471.1916 1497.6366 1613.8033 Red. masses -- 1.2665 1.3061 1.1760 Frc consts -- 1.6150 1.7260 1.8044 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 13.3476 9.9326 42.4625 Depolar (P) -- 0.2651 0.5648 0.4637 Depolar (U) -- 0.4191 0.7219 0.6336 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.02 0.11 0.03 -0.02 0.02 -0.01 -0.01 2 1 0.18 -0.01 -0.11 -0.48 -0.04 0.23 -0.06 -0.02 0.14 3 1 -0.24 0.01 0.12 -0.41 0.00 0.16 0.05 0.14 0.04 4 6 -0.02 0.03 -0.02 -0.11 -0.03 0.02 -0.02 0.01 0.01 5 1 0.24 -0.01 -0.12 0.41 0.00 -0.16 -0.05 -0.14 -0.04 6 1 -0.18 0.01 0.11 0.48 0.04 -0.23 0.06 0.02 -0.14 7 6 -0.02 -0.07 0.00 0.01 0.00 0.02 -0.08 0.02 -0.02 8 1 0.52 -0.08 0.14 -0.04 0.00 0.00 0.18 0.02 0.06 9 6 0.02 0.07 0.00 -0.01 0.00 -0.02 0.08 -0.02 0.03 10 1 -0.51 0.08 -0.13 0.04 0.00 0.00 -0.18 -0.02 -0.06 11 6 -0.01 0.07 0.00 -0.01 0.00 0.00 -0.01 0.02 0.00 12 1 -0.26 0.07 -0.07 -0.05 0.00 0.02 0.40 0.01 0.12 13 1 0.03 -0.03 0.01 -0.03 0.06 -0.03 0.22 -0.42 0.07 14 6 0.01 -0.07 0.00 0.01 0.00 0.00 0.01 -0.02 0.00 15 1 -0.03 0.03 -0.01 0.03 -0.06 0.03 -0.22 0.42 -0.07 16 1 0.26 -0.07 0.07 0.05 0.00 -0.02 -0.40 -0.01 -0.12 28 29 30 A A A Frequencies -- 1617.2401 1647.1099 1656.2442 Red. masses -- 1.1808 1.0889 1.0989 Frc consts -- 1.8196 1.7405 1.7760 IR Inten -- 2.7004 0.0000 12.6713 Raman Activ -- 0.0000 22.3593 0.0000 Depolar (P) -- 0.5140 0.7448 0.7426 Depolar (U) -- 0.6790 0.8537 0.8523 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 0.03 0.03 0.04 -0.02 -0.03 -0.05 2 1 0.08 0.02 -0.09 -0.21 0.03 -0.44 0.17 -0.04 0.46 3 1 -0.03 -0.10 -0.04 -0.02 -0.46 -0.15 0.01 0.47 0.15 4 6 -0.02 0.01 0.01 -0.03 -0.03 -0.04 -0.02 -0.04 -0.05 5 1 -0.03 -0.10 -0.04 0.02 0.46 0.15 0.01 0.47 0.15 6 1 0.08 0.02 -0.09 0.21 -0.03 0.44 0.18 -0.04 0.46 7 6 0.08 -0.02 0.02 -0.02 0.00 0.00 0.01 0.00 0.00 8 1 -0.20 -0.02 -0.06 0.04 0.00 0.00 -0.02 0.00 0.01 9 6 0.08 -0.02 0.02 0.02 0.00 0.00 0.01 0.00 0.00 10 1 -0.20 -0.02 -0.06 -0.04 0.00 0.00 -0.02 0.00 0.01 11 6 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 1 -0.41 -0.02 -0.12 0.10 0.01 0.02 -0.07 0.00 -0.01 13 1 -0.22 0.43 -0.06 0.05 -0.10 0.02 -0.03 0.07 -0.01 14 6 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 -0.22 0.43 -0.06 -0.05 0.10 -0.02 -0.03 0.07 -0.01 16 1 -0.41 -0.02 -0.12 -0.10 -0.01 -0.02 -0.07 0.00 -0.01 31 32 33 A A A Frequencies -- 1855.5481 1858.0612 3198.8157 Red. masses -- 3.9997 4.0470 1.0574 Frc consts -- 8.1137 8.2320 6.3747 IR Inten -- 0.0028 16.8597 0.0005 Raman Activ -- 55.9153 0.0094 141.9500 Depolar (P) -- 0.1643 0.1663 0.1445 Depolar (U) -- 0.2823 0.2851 0.2525 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.01 -0.04 0.01 -0.01 -0.01 -0.02 -0.04 2 1 -0.10 -0.01 -0.02 0.12 0.02 0.01 -0.04 0.42 0.01 3 1 0.11 0.04 -0.01 -0.08 -0.04 -0.01 0.18 -0.20 0.50 4 6 -0.03 0.01 -0.01 -0.04 0.01 -0.01 0.01 0.02 0.04 5 1 -0.11 -0.04 0.01 -0.08 -0.04 -0.01 -0.18 0.21 -0.50 6 1 0.10 0.01 0.02 0.12 0.02 0.00 0.04 -0.42 -0.01 7 6 -0.24 0.10 -0.07 0.25 -0.10 0.07 0.00 0.00 0.00 8 1 0.24 0.13 0.07 -0.26 -0.13 -0.07 0.00 0.01 0.00 9 6 0.24 -0.10 0.07 0.24 -0.10 0.07 0.00 0.00 0.00 10 1 -0.25 -0.13 -0.07 -0.25 -0.13 -0.07 0.00 -0.01 0.00 11 6 0.21 -0.12 0.06 -0.21 0.12 -0.06 0.00 0.00 0.00 12 1 -0.32 -0.16 -0.09 0.32 0.17 0.09 0.00 -0.01 0.00 13 1 0.02 0.34 0.01 -0.02 -0.34 -0.01 0.00 0.00 0.00 14 6 -0.21 0.12 -0.06 -0.21 0.12 -0.06 0.00 0.00 0.00 15 1 -0.02 -0.35 -0.01 -0.02 -0.33 -0.01 0.00 0.00 0.00 16 1 0.33 0.17 0.09 0.32 0.16 0.09 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 3206.1271 3229.0099 3253.2182 Red. masses -- 1.0580 1.1026 1.1048 Frc consts -- 6.4075 6.7734 6.8889 IR Inten -- 48.2228 0.0000 24.0524 Raman Activ -- 0.0013 111.1452 0.0001 Depolar (P) -- 0.1204 0.7442 0.7416 Depolar (U) -- 0.2149 0.8533 0.8517 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 -0.01 0.06 -0.03 0.02 -0.06 0.03 2 1 -0.05 0.46 0.02 0.05 -0.56 -0.04 -0.05 0.52 0.04 3 1 0.17 -0.19 0.47 0.13 -0.13 0.37 -0.14 0.15 -0.40 4 6 -0.01 -0.02 -0.04 0.01 -0.06 0.03 0.02 -0.06 0.03 5 1 0.17 -0.19 0.47 -0.13 0.13 -0.37 -0.14 0.15 -0.40 6 1 -0.05 0.46 0.02 -0.05 0.56 0.04 -0.05 0.52 0.04 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 1 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 -0.14 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 1 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 -0.14 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 13 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.01 16 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 37 38 39 A A A Frequencies -- 3302.9191 3304.1686 3315.8137 Red. masses -- 1.0706 1.0694 1.0840 Frc consts -- 6.8811 6.8790 7.0223 IR Inten -- 0.0443 41.4152 6.5879 Raman Activ -- 48.8717 0.0546 116.2840 Depolar (P) -- 0.6399 0.5340 0.1520 Depolar (U) -- 0.7804 0.6962 0.2640 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 2 1 0.00 0.05 0.00 -0.01 0.11 0.01 0.00 -0.05 0.00 3 1 -0.01 0.01 -0.04 -0.02 0.02 -0.06 0.02 -0.02 0.05 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.01 -0.01 0.03 -0.02 0.02 -0.06 0.00 0.00 0.01 6 1 0.00 -0.04 0.00 -0.01 0.11 0.01 0.00 -0.03 0.00 7 6 0.00 -0.05 0.00 0.00 -0.04 0.00 -0.01 0.06 0.00 8 1 0.01 0.55 0.00 0.01 0.49 0.00 -0.01 -0.62 0.00 9 6 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 10 1 -0.01 -0.52 0.00 0.01 0.52 0.00 0.00 -0.04 0.00 11 6 0.03 -0.01 0.01 0.03 -0.01 0.01 0.04 -0.05 0.01 12 1 0.00 0.30 0.00 0.00 0.30 0.00 -0.01 0.67 0.00 13 1 -0.30 -0.17 -0.09 -0.30 -0.17 -0.08 -0.33 -0.19 -0.09 14 6 -0.02 0.01 -0.01 0.03 -0.01 0.01 0.00 0.00 0.00 15 1 0.29 0.16 0.08 -0.32 -0.18 -0.09 0.00 0.00 0.00 16 1 0.00 -0.28 0.00 0.00 0.32 0.00 0.00 0.02 0.00 40 41 42 A A A Frequencies -- 3315.9046 3385.3893 3385.4428 Red. masses -- 1.0841 1.1139 1.1139 Frc consts -- 7.0229 7.5217 7.5219 IR Inten -- 5.6197 1.3087 43.9890 Raman Activ -- 137.2179 149.1900 4.4494 Depolar (P) -- 0.1526 0.5933 0.5916 Depolar (U) -- 0.2647 0.7448 0.7434 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 0.00 0.03 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 3 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.02 0.02 -0.05 0.00 0.00 0.01 0.00 0.00 0.01 6 1 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 1 0.00 -0.01 0.00 0.00 0.10 0.00 0.00 -0.14 0.00 9 6 0.01 -0.06 0.00 0.00 0.01 0.00 0.00 0.01 0.00 10 1 0.01 0.62 0.00 0.00 -0.14 0.00 0.00 -0.10 0.00 11 6 0.00 0.00 0.00 -0.03 -0.04 -0.01 0.05 0.06 0.01 12 1 0.00 0.04 0.00 -0.01 0.35 0.00 0.02 -0.49 0.01 13 1 -0.02 -0.01 -0.01 0.38 0.20 0.11 -0.54 -0.28 -0.15 14 6 -0.04 0.05 -0.01 0.05 0.06 0.01 0.03 0.04 0.01 15 1 0.33 0.19 0.09 -0.54 -0.28 -0.15 -0.38 -0.20 -0.11 16 1 0.01 -0.67 0.00 0.02 -0.49 0.01 0.01 -0.35 0.00 ------------------- - 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 6 and mass 12.00000 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 -- 113.497061323.224401340.12031 X 0.99998 -0.00414 0.00571 Y 0.00387 0.99886 0.04762 Z -0.00590 -0.04760 0.99885 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.76314 0.06546 0.06463 Rotational constants (GHZ): 15.90122 1.36390 1.34670 Zero-point vibrational energy 401687.4 (Joules/Mol) 96.00559 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 102.78 123.41 167.29 358.05 541.60 (Kelvin) 639.78 727.23 981.66 1071.61 1229.39 1403.41 1478.87 1511.13 1575.59 1600.14 1602.37 1669.28 1690.61 1693.80 1878.37 1981.82 2057.07 2076.81 2114.43 2116.71 2154.76 2321.90 2326.84 2369.82 2382.96 2669.72 2673.33 4602.38 4612.90 4645.82 4680.65 4752.16 4753.96 4770.71 4770.84 4870.81 4870.89 Zero-point correction= 0.152995 (Hartree/Particle) Thermal correction to Energy= 0.159968 Thermal correction to Enthalpy= 0.160912 Thermal correction to Gibbs Free Energy= 0.121622 Sum of electronic and zero-point Energies= -231.539541 Sum of electronic and thermal Energies= -231.532567 Sum of electronic and thermal Enthalpies= -231.531623 Sum of electronic and thermal Free Energies= -231.570913 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.382 23.385 82.693 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.801 Vibrational 98.604 17.424 16.763 Vibration 1 0.598 1.968 4.113 Vibration 2 0.601 1.959 3.754 Vibration 3 0.608 1.936 3.161 Vibration 4 0.662 1.765 1.739 Vibration 5 0.747 1.520 1.053 Vibration 6 0.804 1.373 0.812 Vibration 7 0.861 1.238 0.645 Q Log10(Q) Ln(Q) Total Bot 0.114204D-55 -55.942320 -128.811952 Total V=0 0.269265D+15 14.430181 33.226719 Vib (Bot) 0.243307D-68 -68.613845 -157.989216 Vib (Bot) 1 0.288653D+01 0.460376 1.060054 Vib (Bot) 2 0.239870D+01 0.379976 0.874928 Vib (Bot) 3 0.175906D+01 0.245280 0.564778 Vib (Bot) 4 0.784694D+00 -0.105299 -0.242461 Vib (Bot) 5 0.481511D+00 -0.317394 -0.730826 Vib (Bot) 6 0.387312D+00 -0.411940 -0.948526 Vib (Bot) 7 0.323588D+00 -0.490008 -1.128285 Vib (V=0) 0.573662D+02 1.758656 4.049455 Vib (V=0) 1 0.342951D+01 0.535232 1.232418 Vib (V=0) 2 0.295026D+01 0.469860 1.081893 Vib (V=0) 3 0.232874D+01 0.367121 0.845327 Vib (V=0) 4 0.143045D+01 0.155474 0.357992 Vib (V=0) 5 0.119416D+01 0.077061 0.177440 Vib (V=0) 6 0.113246D+01 0.054024 0.124395 Vib (V=0) 7 0.109557D+01 0.039642 0.091279 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.160593D+06 5.205727 11.986630 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005616 0.000007920 -0.000006186 2 1 -0.000013808 0.000004703 0.000001389 3 1 0.000007947 -0.000004320 0.000006773 4 6 -0.000001335 -0.000024534 0.000022441 5 1 -0.000003813 0.000000449 -0.000010946 6 1 -0.000000879 -0.000007367 0.000002454 7 6 0.000009624 0.000001400 0.000018865 8 1 0.000001550 0.000003900 -0.000005374 9 6 0.000000759 -0.000000834 -0.000094688 10 1 0.000005658 0.000007541 0.000038964 11 6 0.000006506 0.000011194 0.000004003 12 1 0.000001998 -0.000002882 -0.000000986 13 1 -0.000001220 -0.000003524 -0.000007804 14 6 -0.000008845 0.000010506 0.000021161 15 1 -0.000010608 0.000001333 -0.000005999 16 1 0.000000850 -0.000005484 0.000015934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094688 RMS 0.000017195 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 --- 0.00050 0.00077 0.00124 0.00452 0.01330 Eigenvalues --- 0.01578 0.01722 0.03495 0.03606 0.04133 Eigenvalues --- 0.05655 0.06000 0.07433 0.07454 0.07905 Eigenvalues --- 0.09022 0.09845 0.10806 0.11187 0.13840 Eigenvalues --- 0.16248 0.16814 0.18341 0.20646 0.21199 Eigenvalues --- 0.24759 0.26924 0.28979 0.35448 0.47928 Eigenvalues --- 0.55981 0.63148 0.64850 0.75787 0.81833 Eigenvalues --- 0.89475 0.90966 0.93988 1.05869 1.07847 Eigenvalues --- 1.70229 1.70254 Angle between quadratic step and forces= 79.70 degrees. Linear search not attempted -- first point. TrRot= -0.000008 -0.000009 -0.000036 -0.000002 0.000011 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.02763 0.00001 0.00000 -0.00020 -0.00022 -1.02785 Y1 0.32019 0.00001 0.00000 -0.00012 -0.00013 0.32007 Z1 -0.99683 -0.00001 0.00000 -0.00021 -0.00023 -0.99707 X2 -1.22683 -0.00001 0.00000 -0.00023 -0.00024 -1.22707 Y2 2.35530 0.00000 0.00000 -0.00009 -0.00010 2.35521 Z2 -1.14063 0.00000 0.00000 0.00007 0.00005 -1.14059 X3 -0.39643 0.00001 0.00000 -0.00042 -0.00046 -0.39690 Y3 -0.37553 0.00000 0.00000 0.00000 0.00000 -0.37553 Z3 -2.82052 0.00001 0.00000 -0.00033 -0.00036 -2.82088 X4 1.02781 0.00000 0.00000 0.00001 0.00002 1.02783 Y4 -0.31961 -0.00002 0.00000 -0.00047 -0.00049 -0.32010 Z4 0.99758 0.00002 0.00000 -0.00060 -0.00064 0.99694 X5 0.39665 0.00000 0.00000 0.00020 0.00022 0.39687 Y5 0.37619 0.00000 0.00000 -0.00068 -0.00069 0.37550 Z5 2.82126 -0.00001 0.00000 -0.00048 -0.00052 2.82075 X6 1.22691 0.00000 0.00000 0.00014 0.00014 1.22704 Y6 -2.35473 -0.00001 0.00000 -0.00050 -0.00051 -2.35524 Z6 1.14141 0.00000 0.00000 -0.00090 -0.00095 1.14046 X7 -3.53404 0.00001 0.00000 -0.00018 -0.00019 -3.53423 Y7 -0.85842 0.00000 0.00000 0.00005 0.00005 -0.85837 Z7 -0.31905 0.00002 0.00000 0.00001 0.00001 -0.31904 X8 -3.57169 0.00000 0.00000 -0.00051 -0.00053 -3.57222 Y8 -2.89318 0.00000 0.00000 0.00006 0.00007 -2.89311 Z8 -0.31015 -0.00001 0.00000 -0.00060 -0.00060 -0.31075 X9 3.53444 0.00000 0.00000 -0.00023 -0.00024 3.53421 Y9 0.85843 0.00000 0.00000 -0.00007 -0.00009 0.85834 Z9 0.31986 -0.00009 0.00000 -0.00088 -0.00095 0.31891 X10 3.57289 0.00001 0.00000 -0.00071 -0.00070 3.57219 Y10 2.89314 0.00001 0.00000 -0.00004 -0.00006 2.89308 Z10 0.31173 0.00004 0.00000 -0.00103 -0.00110 0.31062 X11 -5.58669 0.00001 0.00000 0.00012 0.00012 -5.58658 Y11 0.41373 0.00001 0.00000 0.00028 0.00029 0.41402 Z11 0.27613 0.00000 0.00000 0.00052 0.00054 0.27668 X12 -5.62237 0.00000 0.00000 0.00050 0.00050 -5.62187 Y12 2.44419 0.00000 0.00000 0.00027 0.00028 2.44448 Z12 0.28810 0.00000 0.00000 0.00098 0.00100 0.28910 X13 -7.31878 0.00000 0.00000 -0.00003 -0.00003 -7.31881 Y13 -0.51873 0.00000 0.00000 0.00044 0.00045 -0.51828 Z13 0.77085 -0.00001 0.00000 0.00031 0.00036 0.77121 X14 5.58617 -0.00001 0.00000 0.00039 0.00038 5.58655 Y14 -0.41427 0.00001 0.00000 0.00024 0.00022 -0.41405 Z14 -0.27748 0.00002 0.00000 0.00076 0.00067 -0.27681 X15 7.31856 -0.00001 0.00000 0.00023 0.00021 7.31878 Y15 0.51774 0.00000 0.00000 0.00053 0.00050 0.51824 Z15 -0.77202 -0.00001 0.00000 0.00079 0.00068 -0.77134 X16 5.62081 0.00000 0.00000 0.00105 0.00103 5.62184 Y16 -2.44472 -0.00001 0.00000 0.00024 0.00021 -2.44451 Z16 -0.29129 0.00002 0.00000 0.00215 0.00206 -0.28924 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002056 0.001800 NO RMS Displacement 0.000565 0.001200 YES Predicted change in Energy=-4.176166D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-271|Freq|RHF|3-21G|C6H10|KM1710|28-Nov-2012|0||# freq hf /3-21g geom=connectivity||Title Card Required||0,1|C,-0.543801,0.16943 9,-0.527502|H,-0.649212,1.246373,-0.603597|H,-0.209783,-0.19872,-1.492 556|C,0.543893,-0.169131,0.527897|H,0.209897,0.199072,1.492949|H,0.649 252,-1.24607,0.604006|C,-1.870136,-0.454258,-0.168834|H,-1.890055,-1.5 31005,-0.164124|C,1.870346,0.454261,0.169263|H,1.890694,1.530986,0.164 959|C,-2.95635,0.218938,0.146123|H,-2.975232,1.293412,0.152455|H,-3.87 2929,-0.2745,0.407917|C,2.956072,-0.219222,-0.146835|H,3.872817,0.2739 78,-0.408538|H,2.974403,-1.293689,-0.154146||Version=EM64W-G09RevC.01| State=1-A|HF=-231.6925353|RMSD=4.052e-009|RMSF=1.719e-005|ZeroPoint=0. 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 28 16:09:18 2012.