Entering Link 1 = C:\G09W\l1.exe PID= 600. 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 06-Dec-2012 ****************************************** %mem=250MB %chk=H:\desktop\1.PhysComp\Day 1\anti2_freq_321G.chk --------------- # freq hf/3-21g --------------- 1/10=4,30=1,38=1/1,3; 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; --------------- anti2_freq_321g --------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.54387 0.16974 -0.5274 H 0.21005 -0.1976 -1.49283 H 0.64951 1.24674 -0.60257 C -0.54387 -0.16974 0.5274 H -0.21004 0.1976 1.49283 H -0.64951 -1.24674 0.60257 C 1.8702 -0.45418 -0.16909 C 2.95624 0.21895 0.14653 H 1.89026 -1.53091 -0.16535 H 3.87296 -0.27455 0.40776 H 2.97488 1.29341 0.15382 C -1.8702 0.45418 0.16908 C -2.95624 -0.21895 -0.14653 H -1.89026 1.53091 0.16535 H -3.87296 0.27455 -0.40774 H -2.97488 -1.29341 -0.15381 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 0.543872 0.169743 -0.527401 2 1 0 0.210045 -0.197601 -1.492832 3 1 0 0.649510 1.246737 -0.602573 4 6 0 -0.543871 -0.169743 0.527398 5 1 0 -0.210044 0.197602 1.492828 6 1 0 -0.649508 -1.246736 0.602570 7 6 0 1.870201 -0.454178 -0.169087 8 6 0 2.956242 0.218951 0.146531 9 1 0 1.890260 -1.530908 -0.165347 10 1 0 3.872956 -0.274548 0.407758 11 1 0 2.974879 1.293410 0.153822 12 6 0 -1.870200 0.454178 0.169083 13 6 0 -2.956243 -0.218951 -0.146528 14 1 0 -1.890262 1.530908 0.165350 15 1 0 -3.872960 0.274548 -0.407743 16 1 0 -2.974881 -1.293411 -0.153811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085559 0.000000 3 H 1.084770 1.752656 0.000000 4 C 1.552751 2.156501 2.169656 0.000000 5 H 2.156500 3.040859 2.496041 1.085559 0.000000 6 H 2.169655 2.496042 3.058958 1.084769 1.752655 7 C 1.508912 2.138750 2.138015 2.528584 2.741204 8 C 2.505222 3.225310 2.634106 3.542165 3.440689 9 H 2.199104 2.522508 3.073425 2.873614 3.185682 10 H 3.486362 4.127358 3.704819 4.419690 4.251022 11 H 2.763420 3.546673 2.445742 3.829096 3.624564 12 C 2.528584 2.741203 2.751825 1.508912 2.138750 13 C 3.542168 3.440693 3.918887 2.505222 3.225308 14 H 2.873618 3.185687 2.668502 2.199105 2.522506 15 H 4.419695 4.251032 4.629886 3.486362 4.127353 16 H 3.829101 3.624573 4.448590 2.763419 3.546669 6 7 8 9 10 6 H 0.000000 7 C 2.751824 0.000000 8 C 3.918883 1.316132 0.000000 9 H 2.668496 1.076923 2.072581 0.000000 10 H 4.629879 2.091900 1.073380 2.416190 0.000000 11 H 4.448584 2.092522 1.074645 3.042210 1.824697 12 C 2.138015 3.863945 4.832223 4.265380 5.794122 13 C 2.634106 4.832225 5.935918 5.020974 6.851882 14 H 3.073424 4.265384 5.020975 4.876107 6.044263 15 H 3.704819 5.794126 6.851884 6.044264 7.808058 16 H 2.445741 4.917252 6.128268 4.870948 6.945957 11 12 13 14 15 11 H 0.000000 12 C 4.917249 0.000000 13 C 6.128267 1.316132 0.000000 14 H 4.870948 1.076923 2.072580 0.000000 15 H 6.945958 2.091899 1.073380 2.416189 0.000000 16 H 6.495069 2.092522 1.074646 3.042210 1.824698 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 0.543872 -0.169743 0.527401 2 1 0 0.210045 0.197601 1.492832 3 1 0 0.649510 -1.246737 0.602573 4 6 0 -0.543871 0.169743 -0.527398 5 1 0 -0.210044 -0.197602 -1.492828 6 1 0 -0.649508 1.246736 -0.602570 7 6 0 1.870201 0.454178 0.169087 8 6 0 2.956242 -0.218951 -0.146531 9 1 0 1.890260 1.530908 0.165347 10 1 0 3.872956 0.274548 -0.407758 11 1 0 2.974879 -1.293410 -0.153822 12 6 0 -1.870200 -0.454178 -0.169083 13 6 0 -2.956243 0.218951 0.146528 14 1 0 -1.890262 -1.530908 -0.165350 15 1 0 -3.872960 -0.274548 0.407743 16 1 0 -2.974881 1.293411 0.153811 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9052939 1.3639171 1.3466847 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 213.0976865204 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) = -231.692535279 A.U. after 11 cycles Convg = 0.4055D-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 2.73D+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= 5.03D-07 1.31D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 3.74D-09 1.34D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 2.32D-11 9.49D-07. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 7.46D-13 3.57D-07. 1 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.10D-13 8.80D-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= 1.57D-03 1.12D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-05 7.17D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-07 5.93D-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. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-14 1.24D-08. Inverted reduced A of dimension 293 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 -- -11.17276 -11.17255 -11.16817 -11.16796 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09911 -1.05403 -0.97644 -0.86629 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52799 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46364 -0.37256 -0.35298 Alpha virt. eigenvalues -- 0.18372 0.19659 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33427 0.34211 0.37389 0.37416 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43789 0.51320 0.53018 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85537 0.90360 0.92874 Alpha virt. eigenvalues -- 0.94064 0.98691 0.99996 1.01564 1.01846 Alpha virt. eigenvalues -- 1.09459 1.10512 1.11894 1.12370 1.12457 Alpha virt. eigenvalues -- 1.19320 1.21504 1.27300 1.30308 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36848 1.39495 1.39600 1.42240 Alpha virt. eigenvalues -- 1.43029 1.46180 1.62115 1.66277 1.72142 Alpha virt. eigenvalues -- 1.76263 1.81102 1.98571 2.16367 2.22785 Alpha virt. eigenvalues -- 2.52945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462990 0.382656 0.391661 0.234554 -0.049135 -0.043498 2 H 0.382656 0.500985 -0.022574 -0.049134 0.003368 -0.001045 3 H 0.391661 -0.022574 0.499275 -0.043498 -0.001046 0.002813 4 C 0.234554 -0.049134 -0.043498 5.462989 0.382656 0.391661 5 H -0.049135 0.003368 -0.001046 0.382656 0.500984 -0.022574 6 H -0.043498 -0.001045 0.002813 0.391661 -0.022574 0.499274 7 C 0.273842 -0.045509 -0.049643 -0.082180 0.000959 -0.000107 8 C -0.080102 0.000950 0.001785 0.000763 0.000918 0.000182 9 H -0.040147 -0.000553 0.002211 -0.000137 0.000209 0.001403 10 H 0.002628 -0.000059 0.000055 -0.000070 -0.000010 0.000000 11 H -0.001951 0.000058 0.002263 0.000056 0.000062 0.000003 12 C -0.082180 0.000959 -0.000107 0.273842 -0.045509 -0.049643 13 C 0.000763 0.000918 0.000182 -0.080102 0.000950 0.001785 14 H -0.000137 0.000209 0.001403 -0.040147 -0.000553 0.002211 15 H -0.000070 -0.000010 0.000000 0.002628 -0.000059 0.000055 16 H 0.000056 0.000062 0.000003 -0.001951 0.000058 0.002263 7 8 9 10 11 12 1 C 0.273842 -0.080102 -0.040147 0.002628 -0.001951 -0.082180 2 H -0.045509 0.000950 -0.000553 -0.000059 0.000058 0.000959 3 H -0.049643 0.001785 0.002211 0.000055 0.002263 -0.000107 4 C -0.082180 0.000763 -0.000137 -0.000070 0.000056 0.273842 5 H 0.000959 0.000918 0.000209 -0.000010 0.000062 -0.045509 6 H -0.000107 0.000182 0.001403 0.000000 0.000003 -0.049643 7 C 5.268853 0.544571 0.398238 -0.051141 -0.054808 0.004460 8 C 0.544571 5.195556 -0.040980 0.396010 0.399805 -0.000055 9 H 0.398238 -0.040980 0.459301 -0.002115 0.002310 -0.000032 10 H -0.051141 0.396010 -0.002115 0.466151 -0.021668 0.000001 11 H -0.054808 0.399805 0.002310 -0.021668 0.469531 -0.000001 12 C 0.004460 -0.000055 -0.000032 0.000001 -0.000001 5.268853 13 C -0.000055 0.000000 0.000002 0.000000 0.000000 0.544570 14 H -0.000032 0.000002 0.000000 0.000000 0.000000 0.398238 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051141 16 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.054808 13 14 15 16 1 C 0.000763 -0.000137 -0.000070 0.000056 2 H 0.000918 0.000209 -0.000010 0.000062 3 H 0.000182 0.001403 0.000000 0.000003 4 C -0.080102 -0.040147 0.002628 -0.001951 5 H 0.000950 -0.000553 -0.000059 0.000058 6 H 0.001785 0.002211 0.000055 0.002263 7 C -0.000055 -0.000032 0.000001 -0.000001 8 C 0.000000 0.000002 0.000000 0.000000 9 H 0.000002 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.544570 0.398238 -0.051141 -0.054808 13 C 5.195556 -0.040980 0.396010 0.399805 14 H -0.040980 0.459301 -0.002115 0.002310 15 H 0.396010 -0.002115 0.466151 -0.021668 16 H 0.399805 0.002310 -0.021668 0.469531 Mulliken atomic charges: 1 1 C -0.451930 2 H 0.228721 3 H 0.215216 4 C -0.451931 5 H 0.228721 6 H 0.215216 7 C -0.207448 8 C -0.419405 9 H 0.220290 10 H 0.210218 11 H 0.204339 12 C -0.207448 13 C -0.419405 14 H 0.220290 15 H 0.210218 16 H 0.204339 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007994 4 C -0.007994 7 C 0.012842 8 C -0.004848 12 C 0.012842 13 C -0.004848 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.081290 2 H -0.018766 3 H -0.020739 4 C 0.081290 5 H -0.018766 6 H -0.020739 7 C 0.024144 8 C -0.143438 9 H 0.011293 10 H 0.029274 11 H 0.036943 12 C 0.024144 13 C -0.143437 14 H 0.011293 15 H 0.029274 16 H 0.036942 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.041785 2 H 0.000000 3 H 0.000000 4 C 0.041785 5 H 0.000000 6 H 0.000000 7 C 0.035437 8 C -0.077221 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.035437 13 C -0.077221 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 910.2374 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= -38.8996 YY= -36.1946 ZZ= -42.0928 XY= -0.0380 XZ= -1.6270 YZ= 0.2381 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1627 YY= 2.8677 ZZ= -3.0305 XY= -0.0380 XZ= -1.6270 YZ= 0.2381 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0003 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0947 YYYY= -93.2289 ZZZZ= -87.8185 XXXY= 3.8998 XXXZ= -36.2174 YYYX= -1.7141 YYYZ= 0.1250 ZZZX= -1.0229 ZZZY= 1.3288 XXYY= -183.1995 XXZZ= -217.8856 YYZZ= -33.4076 XXYZ= -1.2370 YYXZ= -0.6187 ZZXY= -0.2038 N-N= 2.130976865204D+02 E-N=-9.643705817209D+02 KE= 2.312831614626D+02 Exact polarizability: 85.791 -10.679 54.907 -11.169 2.520 32.642 Approx polarizability: 61.361 -9.976 50.810 -9.479 3.057 29.387 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 --- -5.6715 -2.3471 -2.0677 0.0006 0.0012 0.0012 Low frequencies --- 71.2009 85.6869 116.1468 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 -- 71.2009 85.6869 116.1468 Red. masses -- 2.6544 2.7318 2.4547 Frc consts -- 0.0079 0.0118 0.0195 IR Inten -- 0.0092 0.0635 0.0000 Raman Activ -- 0.0000 0.0000 12.3536 Depolar (P) -- 0.7402 0.7465 0.7423 Depolar (U) -- 0.8507 0.8549 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 0.04 -0.05 0.13 0.06 0.30 0.04 0.18 -0.25 0.01 3 1 0.06 -0.03 0.09 -0.11 0.18 0.16 0.07 -0.10 -0.28 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 6 -0.05 0.03 -0.21 -0.05 -0.18 -0.03 0.13 0.02 0.10 9 1 0.06 0.00 0.33 0.20 -0.01 -0.13 -0.06 -0.04 -0.29 10 1 -0.07 0.05 -0.24 0.01 -0.33 -0.12 0.11 0.07 0.11 11 1 -0.10 0.03 -0.45 -0.20 -0.18 0.06 0.24 0.02 0.27 12 6 0.02 0.00 0.10 0.06 0.00 -0.04 -0.03 0.04 0.12 13 6 -0.05 0.03 -0.21 -0.05 -0.18 -0.03 -0.13 -0.02 -0.10 14 1 0.06 0.00 0.33 0.20 -0.01 -0.13 0.06 0.04 0.29 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 -- 248.8317 376.4957 444.6727 Red. masses -- 1.7818 2.5306 1.9625 Frc consts -- 0.0650 0.2113 0.2286 IR Inten -- 0.4341 0.0000 0.0000 Raman Activ -- 0.0000 11.2645 6.8856 Depolar (P) -- 0.7314 0.4791 0.5543 Depolar (U) -- 0.8448 0.6479 0.7133 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 0.10 0.05 0.13 0.10 0.22 -0.04 0.09 -0.18 0.01 3 1 0.04 -0.03 0.20 0.04 0.09 0.17 0.23 0.04 -0.24 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 6 0.01 0.04 -0.03 0.16 0.00 -0.02 -0.07 -0.05 0.04 9 1 -0.17 -0.01 -0.41 0.29 0.00 0.28 0.14 0.14 0.10 10 1 -0.09 0.10 -0.27 0.21 0.02 0.17 0.09 -0.29 0.15 11 1 0.16 0.04 0.27 0.12 0.00 -0.28 -0.37 -0.05 -0.02 12 6 -0.04 -0.02 -0.10 -0.17 0.00 -0.04 -0.03 -0.15 0.02 13 6 0.01 0.04 -0.03 -0.16 0.00 0.02 0.07 0.05 -0.04 14 1 -0.17 -0.01 -0.41 -0.29 0.00 -0.28 -0.14 -0.14 -0.10 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 -- 505.5419 682.2939 744.7808 Red. masses -- 1.9491 1.5748 1.4537 Frc consts -- 0.2935 0.4319 0.4751 IR Inten -- 2.7357 0.0000 32.9097 Raman Activ -- 0.0000 23.8541 0.0000 Depolar (P) -- 0.6173 0.5540 0.6857 Depolar (U) -- 0.7633 0.7130 0.8135 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 0.05 -0.28 0.06 -0.09 -0.18 0.08 0.16 0.14 0.03 3 1 0.29 -0.06 -0.20 0.10 -0.02 -0.10 0.07 -0.01 0.21 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 6 -0.10 -0.03 0.02 0.03 -0.01 -0.03 -0.01 0.01 0.02 9 1 -0.02 0.13 -0.10 0.03 0.04 -0.21 0.01 0.01 0.18 10 1 -0.01 -0.26 -0.10 -0.07 -0.08 -0.50 0.14 -0.04 0.48 11 1 -0.32 -0.03 0.18 0.05 -0.01 0.31 -0.15 0.01 -0.27 12 6 0.00 0.13 0.00 -0.09 -0.04 -0.10 -0.04 0.02 -0.12 13 6 -0.10 -0.03 0.02 -0.03 0.01 0.03 -0.01 0.01 0.02 14 1 -0.02 0.13 -0.10 -0.03 -0.04 0.21 0.01 0.01 0.18 15 1 -0.01 -0.26 -0.10 0.07 0.08 0.50 0.14 -0.04 0.48 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 -- 854.5571 975.4224 1027.8764 Red. masses -- 1.2447 2.9021 1.7806 Frc consts -- 0.5355 1.6269 1.1084 IR Inten -- 5.0359 0.3722 0.0000 Raman Activ -- 0.0000 0.0000 9.6758 Depolar (P) -- 0.6765 0.7500 0.2245 Depolar (U) -- 0.8070 0.8571 0.3667 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 -0.15 0.38 -0.28 0.25 0.06 -0.02 0.08 -0.04 -0.02 3 1 0.04 -0.01 0.45 0.13 0.09 -0.13 0.22 0.12 -0.16 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 6 -0.02 0.01 0.00 -0.11 -0.02 0.03 -0.06 -0.04 0.03 9 1 -0.08 0.01 0.00 -0.04 -0.12 0.01 0.18 -0.06 -0.03 10 1 -0.03 -0.05 -0.12 -0.31 0.36 0.07 -0.30 0.34 -0.10 11 1 -0.09 0.01 0.07 0.25 -0.01 -0.05 0.34 -0.03 -0.05 12 6 0.00 0.01 0.04 -0.10 -0.11 0.03 0.03 0.05 -0.05 13 6 -0.02 0.01 0.00 -0.11 -0.02 0.03 0.06 0.04 -0.03 14 1 -0.08 0.01 0.00 -0.04 -0.12 0.01 -0.18 0.06 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 -- 1050.5208 1095.2070 1112.1312 Red. masses -- 2.8327 1.6686 1.2405 Frc consts -- 1.8418 1.1792 0.9040 IR Inten -- 0.0000 0.0000 153.0322 Raman Activ -- 14.2517 9.5215 0.0000 Depolar (P) -- 0.5900 0.2238 0.5341 Depolar (U) -- 0.7422 0.3657 0.6963 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 0.41 0.19 0.05 -0.12 -0.26 0.21 0.00 -0.01 0.01 3 1 0.15 -0.07 0.32 0.21 0.01 -0.12 0.02 0.00 0.00 4 6 -0.25 0.08 -0.09 -0.01 -0.01 -0.16 0.00 0.00 0.00 5 1 -0.41 -0.19 -0.05 0.12 0.26 -0.21 0.00 -0.01 0.01 6 1 -0.15 0.07 -0.32 -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 6 -0.05 0.02 0.02 -0.02 -0.03 -0.05 0.03 0.00 0.10 9 1 -0.21 -0.05 0.11 0.16 0.01 -0.08 -0.05 0.00 -0.22 10 1 -0.06 0.00 -0.01 0.04 0.12 0.44 -0.10 0.01 -0.31 11 1 -0.12 0.02 0.03 0.20 -0.02 0.06 -0.15 0.00 -0.56 12 6 0.04 0.04 -0.02 0.01 -0.01 0.04 0.00 0.00 -0.01 13 6 0.05 -0.02 -0.02 0.02 0.03 0.05 0.03 0.00 0.10 14 1 0.21 0.05 -0.11 -0.16 -0.01 0.08 -0.05 0.00 -0.22 15 1 0.06 0.00 0.01 -0.04 -0.12 -0.44 -0.10 0.01 -0.31 16 1 0.12 -0.02 -0.03 -0.20 0.02 -0.06 -0.15 0.00 -0.56 16 17 18 A A A Frequencies -- 1113.7000 1160.2217 1175.0370 Red. masses -- 1.2592 1.1756 1.3871 Frc consts -- 0.9202 0.9323 1.1284 IR Inten -- 0.0001 1.9217 0.0000 Raman Activ -- 4.6232 0.0000 18.2187 Depolar (P) -- 0.5570 0.7397 0.6273 Depolar (U) -- 0.7155 0.8504 0.7710 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 0.04 0.09 -0.07 -0.19 -0.05 -0.04 -0.02 -0.06 0.07 3 1 -0.07 0.00 0.02 0.16 0.01 0.06 0.02 -0.01 -0.05 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 0.02 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 6 -0.03 0.01 -0.09 -0.03 -0.03 -0.04 0.02 0.00 0.05 9 1 0.02 -0.01 0.28 0.07 0.03 -0.48 0.20 0.01 0.54 10 1 0.07 -0.03 0.18 0.00 0.13 0.35 -0.10 0.01 -0.34 11 1 0.12 0.01 0.58 0.15 -0.02 -0.15 0.05 0.00 0.08 12 6 0.00 0.01 -0.02 0.03 0.03 0.05 0.03 -0.01 0.10 13 6 0.03 -0.01 0.09 -0.03 -0.03 -0.04 -0.02 0.00 -0.05 14 1 -0.02 0.01 -0.28 0.07 0.03 -0.48 -0.20 -0.01 -0.54 15 1 -0.07 0.03 -0.18 0.00 0.13 0.35 0.10 -0.01 0.34 16 1 -0.12 -0.01 -0.58 0.15 -0.02 -0.15 -0.05 0.00 -0.08 19 20 21 A A A Frequencies -- 1177.2465 1305.5469 1377.4645 Red. masses -- 1.2544 1.9288 1.3244 Frc consts -- 1.0243 1.9370 1.4806 IR Inten -- 9.6408 0.0000 1.7947 Raman Activ -- 0.0000 4.8444 0.0000 Depolar (P) -- 0.6296 0.7367 0.5499 Depolar (U) -- 0.7727 0.8484 0.7096 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 0.16 0.02 0.03 0.02 -0.16 0.13 0.48 0.12 0.08 3 1 -0.24 -0.01 -0.10 0.16 0.13 -0.27 -0.40 -0.09 0.02 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 6 0.02 0.05 -0.03 0.06 0.05 -0.02 -0.04 -0.02 0.01 9 1 -0.38 -0.04 -0.25 -0.30 -0.11 0.08 0.08 0.06 -0.08 10 1 0.20 -0.20 0.15 0.21 -0.26 -0.05 -0.13 0.15 0.02 11 1 -0.28 0.03 -0.01 -0.27 0.04 0.07 0.10 -0.01 -0.01 12 6 -0.01 -0.05 0.06 0.06 0.11 -0.02 0.05 0.06 0.02 13 6 0.02 0.05 -0.03 -0.06 -0.05 0.02 -0.04 -0.02 0.01 14 1 -0.38 -0.04 -0.25 0.30 0.11 -0.08 0.08 0.06 -0.08 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 -- 1429.7968 1443.5153 1469.5869 Red. masses -- 1.2820 1.1097 1.2536 Frc consts -- 1.5442 1.3624 1.5952 IR Inten -- 0.3821 0.0000 1.1950 Raman Activ -- 0.0000 75.1877 0.0000 Depolar (P) -- 0.6532 0.5867 0.2584 Depolar (U) -- 0.7902 0.7395 0.4107 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 0.42 0.03 0.12 -0.43 0.01 -0.20 0.09 0.02 0.03 3 1 0.47 0.07 0.14 0.37 0.02 0.17 0.17 0.04 0.02 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 6 0.01 0.03 -0.01 0.03 -0.03 -0.01 0.03 -0.08 -0.01 9 1 0.14 -0.04 -0.07 -0.26 0.02 0.10 -0.56 0.08 0.15 10 1 0.05 -0.08 -0.05 0.05 -0.06 -0.01 0.01 -0.03 -0.01 11 1 -0.07 0.02 0.05 0.14 -0.04 -0.04 0.30 -0.08 -0.08 12 6 -0.02 -0.04 0.04 0.02 -0.01 0.01 0.00 0.06 0.01 13 6 0.01 0.03 -0.01 -0.03 0.03 0.01 0.03 -0.08 -0.01 14 1 0.14 -0.04 -0.07 0.26 -0.02 -0.10 -0.56 0.08 0.15 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 -- 1471.1841 1497.7388 1613.8052 Red. masses -- 1.2664 1.3063 1.1759 Frc consts -- 1.6149 1.7265 1.8044 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 13.2813 9.8805 42.4537 Depolar (P) -- 0.2645 0.5650 0.4638 Depolar (U) -- 0.4184 0.7220 0.6337 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 -0.24 0.01 -0.12 -0.41 0.00 -0.16 0.05 0.14 -0.04 3 1 0.18 -0.01 0.11 -0.48 -0.04 -0.23 -0.06 -0.02 -0.14 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 6 -0.01 0.07 0.00 -0.01 0.00 0.00 -0.01 0.02 0.00 9 1 0.52 -0.08 -0.14 -0.04 0.00 0.00 0.18 0.02 -0.06 10 1 0.03 -0.03 -0.01 -0.03 0.06 0.03 0.22 -0.42 -0.07 11 1 -0.26 0.07 0.07 -0.05 0.00 -0.02 0.40 0.01 -0.12 12 6 0.02 0.07 0.00 -0.01 0.00 0.02 0.08 -0.02 -0.02 13 6 0.01 -0.07 0.00 0.01 0.00 0.00 0.01 -0.02 0.00 14 1 -0.52 0.08 0.14 0.04 0.00 0.00 -0.18 -0.02 0.06 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 -- 1617.2406 1647.0825 1656.2264 Red. masses -- 1.1807 1.0888 1.0989 Frc consts -- 1.8195 1.7404 1.7759 IR Inten -- 2.7023 0.0000 12.6761 Raman Activ -- 0.0000 22.3542 0.0000 Depolar (P) -- 0.4615 0.7448 0.7475 Depolar (U) -- 0.6315 0.8537 0.8555 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 -0.04 0.05 2 1 -0.03 -0.10 0.04 -0.02 -0.46 0.15 0.01 0.47 -0.15 3 1 0.08 0.02 0.09 -0.21 0.03 0.44 0.17 -0.04 -0.46 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 0.17 -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 6 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 1 -0.20 -0.02 0.06 0.04 0.00 0.00 -0.02 0.00 -0.01 10 1 -0.22 0.43 0.06 0.05 -0.10 -0.02 -0.03 0.07 0.01 11 1 -0.41 -0.02 0.12 0.10 0.01 -0.02 -0.07 0.00 0.01 12 6 0.08 -0.02 -0.02 0.02 0.00 0.00 0.01 0.00 0.00 13 6 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 -0.20 -0.02 0.06 -0.04 0.00 0.00 -0.02 0.00 -0.01 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 -- 1855.6376 1858.1510 3198.7657 Red. masses -- 4.0011 4.0485 1.0574 Frc consts -- 8.1174 8.2358 6.3743 IR Inten -- 0.0000 16.8591 0.0000 Raman Activ -- 55.9050 0.0000 141.8214 Depolar (P) -- 0.1643 0.1786 0.1439 Depolar (U) -- 0.2822 0.3030 0.2516 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 0.11 0.04 0.01 -0.08 -0.04 0.01 -0.18 0.20 0.50 3 1 -0.10 -0.01 0.02 0.12 0.02 0.00 0.04 -0.42 0.01 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 -0.20 -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 0.24 -0.10 -0.07 0.00 0.00 0.00 8 6 0.21 -0.12 -0.06 -0.21 0.12 0.06 0.00 0.00 0.00 9 1 0.24 0.13 -0.07 -0.25 -0.13 0.07 0.00 -0.01 0.00 10 1 0.02 0.34 -0.01 -0.02 -0.34 0.01 0.00 0.00 0.00 11 1 -0.32 -0.17 0.09 0.32 0.17 -0.09 0.00 0.01 0.00 12 6 0.24 -0.10 -0.07 0.24 -0.10 -0.07 0.00 0.00 0.00 13 6 -0.21 0.12 0.06 -0.21 0.12 0.06 0.00 0.00 0.00 14 1 -0.24 -0.13 0.07 -0.25 -0.13 0.07 0.00 0.01 0.00 15 1 -0.02 -0.34 0.01 -0.02 -0.34 0.01 0.00 0.00 0.00 16 1 0.32 0.17 -0.09 0.32 0.17 -0.09 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 3206.0649 3228.9125 3253.1490 Red. masses -- 1.0580 1.1026 1.1048 Frc consts -- 6.4072 6.7732 6.8887 IR Inten -- 48.1979 0.0000 24.1241 Raman Activ -- 0.0000 111.2635 0.0000 Depolar (P) -- 0.1776 0.7447 0.7181 Depolar (U) -- 0.3016 0.8537 0.8359 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 -0.17 0.19 0.47 -0.13 0.13 0.37 -0.14 0.15 0.40 3 1 0.05 -0.46 0.02 -0.05 0.56 -0.04 -0.05 0.52 -0.04 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.02 0.00 0.00 -0.07 0.00 0.00 -0.14 0.00 10 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.01 -0.01 11 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.02 0.00 0.00 0.07 0.00 0.00 -0.14 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 -- 3302.9889 3304.2274 3315.9299 Red. masses -- 1.0705 1.0693 1.0847 Frc consts -- 6.8809 6.8787 7.0268 IR Inten -- 0.0000 41.3736 11.1929 Raman Activ -- 49.0257 0.0000 21.5649 Depolar (P) -- 0.6364 0.7350 0.1526 Depolar (U) -- 0.7778 0.8473 0.2648 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 0.01 0.03 3 1 0.00 0.05 0.00 -0.01 0.11 -0.01 -0.01 0.05 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 5 1 0.01 -0.01 -0.03 -0.02 0.02 0.06 -0.02 0.02 0.05 6 1 0.00 -0.05 0.00 -0.01 0.11 -0.01 -0.01 0.05 0.00 7 6 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 8 6 0.03 -0.01 -0.01 0.03 -0.01 -0.01 -0.02 0.02 0.00 9 1 0.01 0.54 0.00 0.01 0.50 0.00 0.01 0.31 0.00 10 1 -0.30 -0.17 0.08 -0.31 -0.17 0.09 0.14 0.08 -0.04 11 1 0.00 0.29 0.00 0.00 0.31 0.00 0.00 -0.31 0.00 12 6 0.00 0.04 0.00 0.00 -0.04 0.00 0.01 -0.05 0.00 13 6 -0.03 0.01 0.01 0.03 -0.01 -0.01 -0.03 0.04 0.01 14 1 -0.01 -0.54 0.00 0.01 0.50 0.00 0.01 0.56 0.00 15 1 0.30 0.17 -0.08 -0.31 -0.17 0.09 0.29 0.16 -0.08 16 1 0.00 -0.29 0.00 0.00 0.31 0.00 0.01 -0.59 0.00 40 41 42 A A A Frequencies -- 3315.9370 3385.4254 3385.4759 Red. masses -- 1.0836 1.1139 1.1139 Frc consts -- 7.0200 7.5219 7.5221 IR Inten -- 1.0410 0.0066 45.2989 Raman Activ -- 231.9326 153.5275 0.0223 Depolar (P) -- 0.1526 0.5935 0.5957 Depolar (U) -- 0.2647 0.7449 0.7467 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 -0.02 0.01 0.04 0.00 0.00 0.01 0.00 0.00 0.01 3 1 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 6 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 7 6 0.01 -0.05 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 8 6 -0.03 0.04 0.01 -0.04 -0.05 0.01 -0.04 -0.06 0.01 9 1 0.01 0.54 0.00 0.00 0.12 0.00 0.00 0.12 0.00 10 1 0.30 0.17 -0.08 0.46 0.24 -0.13 0.47 0.25 -0.13 11 1 0.01 -0.59 0.00 -0.01 0.42 0.00 -0.02 0.43 0.01 12 6 0.00 0.03 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 13 6 0.02 -0.02 -0.01 0.04 0.06 -0.01 -0.04 -0.05 0.01 14 1 0.00 -0.28 0.00 0.00 -0.12 0.00 0.00 0.12 0.00 15 1 -0.16 -0.09 0.05 -0.47 -0.25 0.14 0.46 0.24 -0.13 16 1 0.00 0.32 0.00 0.02 -0.43 -0.01 -0.01 0.42 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 113.467961323.204461340.13646 X 0.99998 -0.00414 -0.00570 Y 0.00386 0.99889 -0.04703 Z 0.00589 0.04701 0.99888 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.76333 0.06546 0.06463 Rotational constants (GHZ): 15.90529 1.36392 1.34668 Zero-point vibrational energy 401690.6 (Joules/Mol) 96.00636 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 102.44 123.28 167.11 358.01 541.69 (Kelvin) 639.78 727.36 981.67 1071.57 1229.52 1403.41 1478.88 1511.46 1575.76 1600.11 1602.36 1669.30 1690.61 1693.79 1878.39 1981.86 2057.16 2076.89 2114.41 2116.70 2154.91 2321.90 2326.85 2369.78 2382.94 2669.85 2673.46 4602.30 4612.81 4645.68 4680.55 4752.26 4754.04 4770.88 4770.89 4870.87 4870.94 Zero-point correction= 0.152996 (Hartree/Particle) Thermal correction to Energy= 0.159970 Thermal correction to Enthalpy= 0.160914 Thermal correction to Gibbs Free Energy= 0.121620 Sum of electronic and zero-point Energies= -231.539539 Sum of electronic and thermal Energies= -231.532565 Sum of electronic and thermal Enthalpies= -231.531621 Sum of electronic and thermal Free Energies= -231.570916 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.383 23.385 82.703 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.800 Vibrational 98.605 17.423 16.773 Vibration 1 0.598 1.968 4.120 Vibration 2 0.601 1.959 3.756 Vibration 3 0.608 1.936 3.164 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 0.644 Q Log10(Q) Ln(Q) Total Bot 0.114538D-55 -55.941050 -128.809028 Total V=0 0.270405D+15 14.432015 33.230943 Vib (Bot) 0.244052D-68 -68.612518 -157.986162 Vib (Bot) 1 0.289616D+01 0.461822 1.063384 Vib (Bot) 2 0.240125D+01 0.380438 0.875991 Vib (Bot) 3 0.176102D+01 0.245765 0.565895 Vib (Bot) 4 0.784786D+00 -0.105249 -0.242345 Vib (Bot) 5 0.481406D+00 -0.317488 -0.731044 Vib (Bot) 6 0.387311D+00 -0.411941 -0.948528 Vib (Bot) 7 0.323500D+00 -0.490125 -1.128555 Vib (V=0) 0.576165D+02 1.760547 4.053809 Vib (V=0) 1 0.343900D+01 0.536432 1.235181 Vib (V=0) 2 0.295276D+01 0.470228 1.082739 Vib (V=0) 3 0.233063D+01 0.367473 0.846138 Vib (V=0) 4 0.143053D+01 0.155497 0.358046 Vib (V=0) 5 0.119408D+01 0.077035 0.177379 Vib (V=0) 6 0.113246D+01 0.054024 0.124395 Vib (V=0) 7 0.109553D+01 0.039623 0.091236 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.160572D+06 5.205671 11.986500 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067392 -0.000001288 -0.000044671 2 1 -0.000002558 0.000002807 0.000000187 3 1 -0.000019270 -0.000004123 0.000003455 4 6 -0.000067171 0.000002080 0.000043614 5 1 0.000002543 -0.000002698 0.000000187 6 1 0.000019087 0.000003400 -0.000003366 7 6 -0.000027447 0.000002147 0.000003253 8 6 0.000026208 -0.000002856 -0.000001684 9 1 0.000002844 -0.000007955 -0.000006379 10 1 -0.000003292 0.000002468 0.000006035 11 1 0.000002685 0.000006331 -0.000001142 12 6 0.000027104 -0.000002133 -0.000001990 13 6 -0.000026098 0.000001968 0.000002729 14 1 -0.000002518 0.000007927 0.000005790 15 1 0.000003176 -0.000002458 -0.000006574 16 1 -0.000002685 -0.000005615 0.000000559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067392 RMS 0.000018869 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 0.00451 0.01330 Eigenvalues --- 0.01578 0.01722 0.03495 0.03606 0.04134 Eigenvalues --- 0.05654 0.06000 0.07432 0.07454 0.07905 Eigenvalues --- 0.09023 0.09844 0.10808 0.11187 0.13841 Eigenvalues --- 0.16247 0.16813 0.18341 0.20647 0.21200 Eigenvalues --- 0.24760 0.26925 0.28980 0.35447 0.47938 Eigenvalues --- 0.55987 0.63163 0.64846 0.75806 0.81832 Eigenvalues --- 0.89473 0.90962 0.93989 1.05870 1.07846 Eigenvalues --- 1.70254 1.70275 Angle between quadratic step and forces= 70.49 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000001 0.000000 0.000002 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.02777 0.00007 0.00000 0.00006 0.00006 1.02783 Y1 0.32077 0.00000 0.00000 -0.00002 -0.00002 0.32075 Z1 -0.99664 -0.00004 0.00000 -0.00015 -0.00016 -0.99680 X2 0.39693 0.00000 0.00000 -0.00010 -0.00010 0.39682 Y2 -0.37341 0.00000 0.00000 -0.00018 -0.00018 -0.37359 Z2 -2.82104 0.00000 0.00000 -0.00003 -0.00003 -2.82108 X3 1.22740 -0.00002 0.00000 -0.00031 -0.00032 1.22708 Y3 2.35599 0.00000 0.00000 -0.00001 -0.00001 2.35598 Z3 -1.13870 0.00000 0.00000 -0.00023 -0.00023 -1.13893 X4 -1.02777 -0.00007 0.00000 -0.00006 -0.00006 -1.02783 Y4 -0.32077 0.00000 0.00000 0.00002 0.00002 -0.32075 Z4 0.99664 0.00004 0.00000 0.00016 0.00017 0.99680 X5 -0.39693 0.00000 0.00000 0.00010 0.00010 -0.39682 Y5 0.37341 0.00000 0.00000 0.00018 0.00018 0.37359 Z5 2.82104 0.00000 0.00000 0.00004 0.00004 2.82108 X6 -1.22739 0.00002 0.00000 0.00031 0.00031 -1.22708 Y6 -2.35599 0.00000 0.00000 0.00001 0.00001 -2.35598 Z6 1.13869 0.00000 0.00000 0.00024 0.00024 1.13893 X7 3.53417 -0.00003 0.00000 0.00003 0.00003 3.53420 Y7 -0.85827 0.00000 0.00000 0.00007 0.00007 -0.85820 Z7 -0.31953 0.00000 0.00000 -0.00009 -0.00010 -0.31963 X8 5.58649 0.00003 0.00000 0.00009 0.00009 5.58657 Y8 0.41376 0.00000 0.00000 -0.00001 -0.00001 0.41375 Z8 0.27690 0.00000 0.00000 0.00004 0.00003 0.27693 X9 3.57207 0.00000 0.00000 0.00007 0.00008 3.57215 Y9 -2.89300 -0.00001 0.00000 0.00005 0.00005 -2.89295 Z9 -0.31246 -0.00001 0.00000 -0.00026 -0.00027 -0.31273 X10 7.31883 0.00000 0.00000 -0.00003 -0.00003 7.31880 Y10 -0.51882 0.00000 0.00000 -0.00010 -0.00009 -0.51891 Z10 0.77055 0.00001 0.00000 0.00026 0.00024 0.77079 X11 5.62171 0.00000 0.00000 0.00020 0.00020 5.62190 Y11 2.44419 0.00001 0.00000 0.00000 0.00000 2.44420 Z11 0.29068 0.00000 0.00000 0.00007 0.00006 0.29074 X12 -3.53417 0.00003 0.00000 -0.00003 -0.00003 -3.53420 Y12 0.85827 0.00000 0.00000 -0.00007 -0.00007 0.85820 Z12 0.31952 0.00000 0.00000 0.00010 0.00011 0.31963 X13 -5.58649 -0.00003 0.00000 -0.00008 -0.00008 -5.58657 Y13 -0.41376 0.00000 0.00000 0.00002 0.00001 -0.41375 Z13 -0.27690 0.00000 0.00000 -0.00004 -0.00003 -0.27693 X14 -3.57208 0.00000 0.00000 -0.00007 -0.00007 -3.57215 Y14 2.89300 0.00001 0.00000 -0.00005 -0.00005 2.89295 Z14 0.31247 0.00001 0.00000 0.00026 0.00027 0.31273 X15 -7.31883 0.00000 0.00000 0.00004 0.00004 -7.31880 Y15 0.51882 0.00000 0.00000 0.00010 0.00009 0.51892 Z15 -0.77052 -0.00001 0.00000 -0.00028 -0.00026 -0.77079 X16 -5.62171 0.00000 0.00000 -0.00020 -0.00019 -5.62190 Y16 -2.44419 -0.00001 0.00000 0.00000 0.00000 -2.44420 Z16 -0.29066 0.00000 0.00000 -0.00009 -0.00008 -0.29074 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000317 0.001800 YES RMS Displacement 0.000137 0.001200 YES Predicted change in Energy=-2.072690D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-265|Freq|RHF|3-21G|C6H10|MAW210|06-Dec-2012|0||# freq hf /3-21g||anti2_freq_321g||0,1|C,0.543872,0.169743,-0.527401|H,0.210045, -0.197601,-1.492832|H,0.64951,1.246737,-0.602573|C,-0.543871,-0.169743 ,0.527398|H,-0.210044,0.197602,1.492828|H,-0.649508,-1.246736,0.60257| C,1.870201,-0.454178,-0.169087|C,2.956242,0.218951,0.146531|H,1.89026, -1.530908,-0.165347|H,3.872956,-0.274548,0.407758|H,2.974879,1.29341,0 .153822|C,-1.8702,0.454178,0.169083|C,-2.956243,-0.218951,-0.146528|H, -1.890262,1.530908,0.16535|H,-3.87296,0.274548,-0.407743|H,-2.974881,- 1.293411,-0.153811||Version=EM64W-G09RevC.01|State=1-A|HF=-231.6925353 |RMSD=4.055e-009|RMSF=1.887e-005|ZeroPoint=0.1529959|Thermal=0.1599702 |Dipole=-0.0000028,0.0000002,0.0000083|DipoleDeriv=0.0067195,0.0071519 ,0.0011775,0.0438024,0.0872192,0.01477,-0.0172844,0.0209767,0.1499312, -0.0024868,-0.0233262,-0.0643745,0.0116916,0.0523685,-0.0670192,-0.048 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Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 06 19:04:09 2012.