Entering Link 1 = C:\G09W\l1.exe PID= 4388. 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 13-Mar-2013 ****************************************** %chk=H:\3rdyearlabsmod3\Cope_Rearrangement\Chair_TS\Frozen_geometry\Chair_TS_HF_ 3_21G_freq_frozen_p2.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; ----------------------------------------- Chair TS HF 3-21G frequency frozen part 2 ----------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.41267 0. -0.27734 C -0.97675 -1.20624 0.2567 H -1.80374 -0.00002 -1.27962 H -0.82203 -1.2783 1.31728 H -1.30096 -2.12571 -0.19851 C -0.97675 1.20625 0.25667 H -1.30097 2.12571 -0.19856 H -0.82203 1.27834 1.31725 C 1.41255 -0.00001 0.27739 C 0.97684 -1.20626 -0.25676 H 1.80287 -0.00003 1.27997 H 0.82243 -1.27829 -1.31738 H 1.30075 -2.12572 0.19867 C 0.97686 1.20626 -0.25674 H 1.30078 2.1257 0.19872 H 0.82245 1.27832 -1.31735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412671 -0.000001 -0.277335 2 6 0 -0.976751 -1.206242 0.256698 3 1 0 -1.803737 -0.000017 -1.279620 4 1 0 -0.822026 -1.278304 1.317280 5 1 0 -1.300961 -2.125714 -0.198508 6 6 0 -0.976754 1.206252 0.256671 7 1 0 -1.300969 2.125710 -0.198558 8 1 0 -0.822026 1.278336 1.317251 9 6 0 1.412553 -0.000008 0.277386 10 6 0 0.976840 -1.206255 -0.256761 11 1 0 1.802874 -0.000027 1.279968 12 1 0 0.822433 -1.278294 -1.317381 13 1 0 1.300749 -2.125720 0.198666 14 6 0 0.976856 1.206256 -0.256735 15 1 0 1.300779 2.125702 0.198716 16 1 0 0.822447 1.278317 -1.317351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389328 0.000000 3 H 1.075875 2.121121 0.000000 4 H 2.127374 1.074229 3.056413 0.000000 5 H 2.130106 1.075990 2.437247 1.801415 0.000000 6 C 1.389328 2.412493 2.121126 2.705892 3.378505 7 H 2.130101 3.378502 2.437250 3.756922 4.251424 8 H 2.127372 2.705889 3.056416 2.556640 3.756921 9 C 2.879167 2.676603 3.573344 2.776466 3.479692 10 C 2.676796 2.019941 3.198884 2.391385 2.457067 11 H 3.572803 3.198179 4.422570 2.919843 4.042057 12 H 2.776944 2.391648 2.920990 3.105751 2.545349 13 H 3.479641 2.456790 4.042496 2.544718 2.631851 14 C 2.676811 3.146480 3.198919 3.447686 4.036566 15 H 3.479662 4.036379 4.042546 4.164703 5.000138 16 H 2.776955 3.447866 2.921028 4.022672 4.165105 6 7 8 9 10 6 C 0.000000 7 H 1.075989 0.000000 8 H 1.074228 1.801417 0.000000 9 C 2.676617 3.479713 2.776477 0.000000 10 C 3.146480 4.036557 3.447699 1.389313 0.000000 11 H 3.198214 4.042108 2.919880 1.075882 2.121050 12 H 3.447851 4.165074 4.022671 2.127331 1.074218 13 H 4.036387 5.000138 4.164733 2.130105 1.075986 14 C 2.019945 2.457085 2.391360 1.389312 2.412511 15 H 2.456808 2.631904 2.544691 2.130100 3.378511 16 H 2.391624 2.545323 3.105708 2.127328 2.705880 11 12 13 14 15 11 H 0.000000 12 H 3.056379 0.000000 13 H 2.437194 1.801476 0.000000 14 C 2.121056 2.705883 3.378514 0.000000 15 H 2.437197 3.756934 4.251422 1.075985 0.000000 16 H 3.056381 2.556611 3.756933 1.074217 1.801478 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 -1.412671 -0.000001 -0.277335 2 6 0 -0.976751 -1.206242 0.256698 3 1 0 -1.803737 -0.000017 -1.279620 4 1 0 -0.822026 -1.278304 1.317280 5 1 0 -1.300961 -2.125714 -0.198508 6 6 0 -0.976754 1.206252 0.256671 7 1 0 -1.300969 2.125710 -0.198558 8 1 0 -0.822026 1.278336 1.317251 9 6 0 1.412553 -0.000008 0.277386 10 6 0 0.976840 -1.206255 -0.256761 11 1 0 1.802874 -0.000027 1.279968 12 1 0 0.822433 -1.278294 -1.317381 13 1 0 1.300749 -2.125720 0.198666 14 6 0 0.976856 1.206256 -0.256735 15 1 0 1.300779 2.125702 0.198716 16 1 0 0.822447 1.278317 -1.317351 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904708 4.0347123 2.4718265 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 231.7676151140 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) = -231.619321980 A.U. after 10 cycles Convg = 0.7642D-08 -V/T = 2.0017 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= 2.78D+01 3.37D+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= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.73D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.49D-03 2.55D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.06D-05 3.27D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.00D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.63D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.05D-10 5.46D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.32D-12 7.04D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 5.23D-13 2.00D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.07D-14 5.98D-08. Inverted reduced A of dimension 30 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= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-07 1.35D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 9.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-12 4.87D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-14 2.75D-08. Inverted reduced A of dimension 301 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 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 -- -11.17064 -11.17001 -11.16993 -11.16973 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10058 -1.03224 -0.95530 -0.87203 Alpha occ. eigenvalues -- -0.76465 -0.74767 -0.65468 -0.63082 -0.60688 Alpha occ. eigenvalues -- -0.57224 -0.52889 -0.50787 -0.50748 -0.50298 Alpha occ. eigenvalues -- -0.47908 -0.33722 -0.28106 Alpha virt. eigenvalues -- 0.14401 0.20689 0.28005 0.28797 0.30966 Alpha virt. eigenvalues -- 0.32786 0.33098 0.34113 0.37752 0.38020 Alpha virt. eigenvalues -- 0.38454 0.38823 0.41871 0.53011 0.53983 Alpha virt. eigenvalues -- 0.57302 0.57357 0.87993 0.88837 0.89379 Alpha virt. eigenvalues -- 0.93599 0.97948 0.98263 1.06946 1.07133 Alpha virt. eigenvalues -- 1.07495 1.09161 1.12107 1.14715 1.20024 Alpha virt. eigenvalues -- 1.26128 1.28946 1.29564 1.31543 1.33174 Alpha virt. eigenvalues -- 1.34295 1.38367 1.40639 1.41958 1.43379 Alpha virt. eigenvalues -- 1.45961 1.48841 1.61256 1.62729 1.67692 Alpha virt. eigenvalues -- 1.77696 1.95874 2.00076 2.28259 2.30806 Alpha virt. eigenvalues -- 2.75403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303521 0.438449 0.407690 -0.049699 -0.044480 0.438453 2 C 0.438449 5.373439 -0.042435 0.397051 0.387647 -0.112799 3 H 0.407690 -0.042435 0.468912 0.002276 -0.002382 -0.042434 4 H -0.049699 0.397051 0.002276 0.474434 -0.024081 0.000551 5 H -0.044480 0.387647 -0.002382 -0.024081 0.471747 0.003386 6 C 0.438453 -0.112799 -0.042434 0.000551 0.003386 5.373438 7 H -0.044480 0.003386 -0.002382 -0.000042 -0.000062 0.387648 8 H -0.049699 0.000552 0.002276 0.001854 -0.000042 0.397052 9 C -0.052676 -0.055863 0.000011 -0.006393 0.001084 -0.055861 10 C -0.055828 0.093276 0.000218 -0.021063 -0.010552 -0.018449 11 H 0.000011 0.000219 0.000004 0.000402 -0.000017 0.000219 12 H -0.006379 -0.021035 0.000401 0.000964 -0.000566 0.000462 13 H 0.001084 -0.010569 -0.000016 -0.000567 -0.000291 0.000187 14 C -0.055826 -0.018449 0.000218 0.000461 0.000187 0.093271 15 H 0.001083 0.000187 -0.000016 -0.000011 0.000000 -0.010568 16 H -0.006379 0.000462 0.000401 -0.000005 -0.000011 -0.021036 7 8 9 10 11 12 1 C -0.044480 -0.049699 -0.052676 -0.055828 0.000011 -0.006379 2 C 0.003386 0.000552 -0.055863 0.093276 0.000219 -0.021035 3 H -0.002382 0.002276 0.000011 0.000218 0.000004 0.000401 4 H -0.000042 0.001854 -0.006393 -0.021063 0.000402 0.000964 5 H -0.000062 -0.000042 0.001084 -0.010552 -0.000017 -0.000566 6 C 0.387648 0.397052 -0.055861 -0.018449 0.000219 0.000462 7 H 0.471747 -0.024081 0.001084 0.000187 -0.000017 -0.000011 8 H -0.024081 0.474433 -0.006393 0.000461 0.000402 -0.000005 9 C 0.001084 -0.006393 5.303581 0.438451 0.407688 -0.049700 10 C 0.000187 0.000461 0.438451 5.373439 -0.042450 0.397041 11 H -0.000017 0.000402 0.407688 -0.042450 0.468965 0.002277 12 H -0.000011 -0.000005 -0.049700 0.397041 0.002277 0.474395 13 H 0.000000 -0.000011 -0.044482 0.387649 -0.002382 -0.024070 14 C -0.010551 -0.021064 0.438455 -0.112798 -0.042449 0.000550 15 H -0.000291 -0.000568 -0.044482 0.003386 -0.002382 -0.000042 16 H -0.000567 0.000964 -0.049701 0.000550 0.002277 0.001855 13 14 15 16 1 C 0.001084 -0.055826 0.001083 -0.006379 2 C -0.010569 -0.018449 0.000187 0.000462 3 H -0.000016 0.000218 -0.000016 0.000401 4 H -0.000567 0.000461 -0.000011 -0.000005 5 H -0.000291 0.000187 0.000000 -0.000011 6 C 0.000187 0.093271 -0.010568 -0.021036 7 H 0.000000 -0.010551 -0.000291 -0.000567 8 H -0.000011 -0.021064 -0.000568 0.000964 9 C -0.044482 0.438455 -0.044482 -0.049701 10 C 0.387649 -0.112798 0.003386 0.000550 11 H -0.002382 -0.042449 -0.002382 0.002277 12 H -0.024070 0.000550 -0.000042 0.001855 13 H 0.471730 0.003386 -0.000062 -0.000042 14 C 0.003386 5.373438 0.387650 0.397042 15 H -0.000062 0.387650 0.471730 -0.024070 16 H -0.000042 0.397042 -0.024070 0.474394 Mulliken atomic charges: 1 1 C -0.224846 2 C -0.433518 3 H 0.207258 4 H 0.223866 5 H 0.218433 6 C -0.433519 7 H 0.218431 8 H 0.223867 9 C -0.224805 10 C -0.433520 11 H 0.207230 12 H 0.223865 13 H 0.218457 14 C -0.433521 15 H 0.218456 16 H 0.223866 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017588 2 C 0.008780 6 C 0.008779 9 C -0.017574 10 C 0.008802 14 C 0.008801 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.212595 2 C 0.084231 3 H 0.027453 4 H -0.009732 5 H 0.018066 6 C 0.084227 7 H 0.018065 8 H -0.009730 9 C -0.212655 10 C 0.084231 11 H 0.027445 12 H -0.009702 13 H 0.018085 14 C 0.084228 15 H 0.018084 16 H -0.009700 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.185142 2 C 0.092564 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.092563 7 H 0.000000 8 H 0.000000 9 C -0.185211 10 C 0.092614 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.092612 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8425 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.0000 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3848 YY= -35.6400 ZZ= -36.8779 XY= 0.0000 XZ= 2.0267 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4173 YY= 3.3276 ZZ= 2.0897 XY= 0.0000 XZ= 2.0267 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0084 YYY= -0.0002 ZZZ= 0.0001 XYY= -0.0004 XXY= 0.0000 XXZ= -0.0050 XZZ= 0.0018 YZZ= 0.0000 YYZ= 0.0015 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6226 YYYY= -308.2512 ZZZZ= -86.4864 XXXY= 0.0002 XXXZ= 13.2150 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6615 ZZZY= 0.0000 XXYY= -111.4669 XXZZ= -73.4698 YYZZ= -68.8282 XXYZ= 0.0000 YYXZ= 4.0317 ZZXY= 0.0000 N-N= 2.317676151140D+02 E-N=-1.001875498392D+03 KE= 2.312270573294D+02 Exact polarizability: 64.170 0.000 70.930 5.817 0.000 49.760 Approx polarizability: 63.903 0.000 69.178 7.409 0.000 45.876 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 --- -818.0297 -4.7244 -4.3426 -0.0012 -0.0010 -0.0004 Low frequencies --- 3.9788 209.4995 396.1820 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -818.0297 209.4995 396.1820 Red. masses -- 9.8841 2.2185 6.7577 Frc consts -- 3.8970 0.0574 0.6249 IR Inten -- 5.9239 1.5690 0.0000 Raman Activ -- 0.0000 0.0000 16.8072 Depolar (P) -- 0.7166 0.7410 0.3857 Depolar (U) -- 0.8349 0.8512 0.5567 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 2 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 3 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 4 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.15 -0.01 -0.01 5 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 6 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 7 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 8 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.15 0.02 -0.01 9 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 10 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 11 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 12 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 13 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 14 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 15 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 16 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 4 5 6 A A A Frequencies -- 419.2712 421.9506 496.9551 Red. masses -- 4.3767 1.9985 1.8037 Frc consts -- 0.4533 0.2096 0.2625 IR Inten -- 0.0000 6.3630 0.0000 Raman Activ -- 17.1890 0.0000 3.8585 Depolar (P) -- 0.7500 0.2382 0.5426 Depolar (U) -- 0.8571 0.3848 0.7035 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 2 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 3 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 4 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 5 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 6 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 7 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 8 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 9 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 10 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 11 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 12 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 13 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 14 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 15 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 16 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 7 8 9 A A A Frequencies -- 528.1135 574.9921 876.0912 Red. masses -- 1.5773 2.6390 1.6014 Frc consts -- 0.2592 0.5141 0.7242 IR Inten -- 1.2858 0.0000 170.9697 Raman Activ -- 0.0001 36.2680 0.0833 Depolar (P) -- 0.7214 0.7496 0.7217 Depolar (U) -- 0.8382 0.8569 0.8384 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.05 0.22 0.00 0.02 0.16 0.00 -0.02 2 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.03 -0.01 3 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.37 0.00 0.19 4 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.15 0.04 -0.04 5 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.39 0.03 0.13 6 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.03 -0.01 7 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.39 -0.03 0.13 8 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.15 -0.04 -0.04 9 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.14 0.00 -0.01 10 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 0.00 11 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.29 0.00 0.16 12 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.13 -0.03 -0.03 13 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.33 -0.03 0.10 14 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 0.00 15 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.33 0.03 0.10 16 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.13 0.03 -0.03 10 11 12 A A A Frequencies -- 876.7345 905.2911 909.7289 Red. masses -- 1.3928 1.1817 1.1449 Frc consts -- 0.6308 0.5706 0.5583 IR Inten -- 1.4713 30.2600 0.0014 Raman Activ -- 9.6824 0.0000 0.7446 Depolar (P) -- 0.7211 0.7495 0.7500 Depolar (U) -- 0.8379 0.8568 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 2 6 0.00 0.03 0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 3 1 0.39 0.00 -0.14 0.00 0.11 0.00 0.00 0.06 0.00 4 1 -0.12 -0.05 0.03 -0.18 0.03 0.05 0.29 0.20 -0.07 5 1 0.27 0.02 -0.15 -0.42 0.02 0.17 -0.20 -0.11 0.25 6 6 0.00 -0.03 0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 7 1 0.27 -0.02 -0.15 0.42 0.02 -0.17 0.20 -0.11 -0.25 8 1 -0.12 0.05 0.03 0.18 0.03 -0.05 -0.29 0.20 0.07 9 6 0.12 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 10 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 11 1 -0.44 0.00 0.17 0.00 0.11 0.00 0.00 -0.06 0.00 12 1 0.15 -0.06 -0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 13 1 -0.34 0.02 0.17 0.42 0.02 -0.17 -0.21 0.11 0.26 14 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 15 1 -0.34 -0.02 0.17 -0.42 0.02 0.17 0.21 0.11 -0.26 16 1 0.15 0.06 -0.04 -0.18 0.03 0.05 -0.29 -0.20 0.07 13 14 15 A A A Frequencies -- 1019.2497 1086.9826 1097.1794 Red. masses -- 1.2975 1.9490 1.2746 Frc consts -- 0.7942 1.3567 0.9041 IR Inten -- 3.4381 0.0002 38.3560 Raman Activ -- 0.0000 36.7119 0.0002 Depolar (P) -- 0.4323 0.1279 0.0593 Depolar (U) -- 0.6036 0.2268 0.1120 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 2 6 0.00 0.01 0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 3 1 0.00 -0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 4 1 -0.24 -0.29 0.10 0.02 -0.09 -0.01 0.24 0.08 -0.05 5 1 0.01 0.15 -0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 6 6 0.00 0.01 -0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 7 1 -0.01 0.15 0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 8 1 0.24 -0.29 -0.10 0.02 0.09 -0.01 0.24 -0.08 -0.05 9 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 10 6 0.00 0.01 -0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 11 1 0.00 -0.20 0.00 0.33 0.00 -0.18 0.42 0.00 -0.16 12 1 0.24 -0.29 -0.10 -0.03 -0.09 0.01 0.25 -0.08 -0.05 13 1 -0.01 0.15 0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 14 6 0.00 0.01 0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 15 1 0.01 0.15 -0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 16 1 -0.24 -0.29 0.10 -0.03 0.09 0.01 0.25 0.08 -0.05 16 17 18 A A A Frequencies -- 1107.5435 1135.3557 1137.5732 Red. masses -- 1.0523 1.7008 1.0262 Frc consts -- 0.7605 1.2917 0.7824 IR Inten -- 0.0000 4.3767 2.7737 Raman Activ -- 3.5605 0.0000 0.0000 Depolar (P) -- 0.7500 0.0899 0.7472 Depolar (U) -- 0.8571 0.1649 0.8553 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 2 6 0.01 0.01 0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 3 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 4 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 5 1 -0.26 0.16 -0.10 0.31 -0.26 0.09 0.24 -0.12 0.05 6 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 7 1 0.26 0.16 0.10 0.31 0.26 0.09 -0.24 -0.12 -0.05 8 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 9 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 10 6 0.01 -0.01 0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 11 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 12 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 13 1 -0.26 -0.16 -0.10 0.31 0.26 0.09 -0.24 -0.12 -0.05 14 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 15 1 0.26 -0.16 0.10 0.31 -0.26 0.09 0.24 -0.12 0.05 16 1 -0.23 0.25 0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 19 20 21 A A A Frequencies -- 1165.0447 1222.2199 1247.5739 Red. masses -- 1.2570 1.1707 1.2330 Frc consts -- 1.0052 1.0304 1.1307 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 21.0186 12.6284 7.7089 Depolar (P) -- 0.6670 0.0871 0.7500 Depolar (U) -- 0.8003 0.1602 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 2 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 3 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 4 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 5 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.06 0.09 6 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 7 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09 8 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 9 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 10 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 11 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 12 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 13 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.06 0.09 14 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 15 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 16 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 22 23 24 A A A Frequencies -- 1267.3381 1367.9472 1391.4203 Red. masses -- 1.3419 1.4599 1.8715 Frc consts -- 1.2698 1.6096 2.1348 IR Inten -- 6.2348 2.9547 0.0000 Raman Activ -- 0.0000 0.0000 23.9094 Depolar (P) -- 0.1443 0.7487 0.2114 Depolar (U) -- 0.2521 0.8563 0.3490 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 3 1 -0.03 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 4 1 -0.40 0.08 0.07 0.19 -0.19 0.02 -0.19 0.39 -0.03 5 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 6 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 7 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 8 1 -0.40 -0.08 0.07 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 9 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 10 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 11 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 12 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 13 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 14 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 15 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 16 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.9903 1414.3143 1575.2535 Red. masses -- 1.3660 1.9616 1.4001 Frc consts -- 1.6046 2.3119 2.0470 IR Inten -- 0.0000 1.1677 4.8917 Raman Activ -- 26.1172 0.0000 0.0000 Depolar (P) -- 0.7500 0.6912 0.7497 Depolar (U) -- 0.8571 0.8174 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 3 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 4 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 5 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 6 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 7 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 8 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 9 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 10 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 11 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 12 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 13 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 14 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 15 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 16 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9653 1677.6845 1679.4050 Red. masses -- 1.2440 1.4320 1.2230 Frc consts -- 1.8903 2.3748 2.0323 IR Inten -- 0.0000 0.2014 11.5227 Raman Activ -- 18.2399 0.0000 0.0068 Depolar (P) -- 0.7500 0.7475 0.7461 Depolar (U) -- 0.8571 0.8555 0.8546 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 2 6 0.00 0.00 0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 3 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 4 1 0.08 0.26 0.02 0.11 0.34 0.03 -0.07 -0.32 -0.04 5 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 0.07 -0.15 0.31 6 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 7 1 0.07 0.19 0.29 -0.01 0.08 0.29 0.07 0.15 0.31 8 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 -0.07 0.32 -0.04 9 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 10 6 0.00 0.00 0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 11 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 12 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 -0.07 0.33 -0.05 13 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 0.07 0.15 0.33 14 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 15 1 0.07 -0.19 0.29 0.01 0.08 -0.29 0.07 -0.15 0.33 16 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 -0.07 -0.33 -0.05 31 32 33 A A A Frequencies -- 1680.6446 1731.8987 3299.2244 Red. masses -- 1.2184 2.5151 1.0606 Frc consts -- 2.0276 4.4449 6.8016 IR Inten -- 0.0044 0.0000 18.9671 Raman Activ -- 18.7628 3.2954 0.0042 Depolar (P) -- 0.7470 0.7500 0.3547 Depolar (U) -- 0.8552 0.8571 0.5236 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 2 6 0.01 -0.06 0.03 -0.02 0.11 -0.03 0.00 -0.03 0.01 3 1 -0.02 0.00 -0.03 0.00 0.34 0.00 -0.11 0.00 -0.26 4 1 0.07 0.33 0.05 -0.04 -0.32 -0.06 -0.04 0.01 -0.26 5 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 0.11 0.32 0.17 6 6 0.01 0.06 0.03 0.02 0.11 0.03 0.00 0.03 0.01 7 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 0.11 -0.32 0.16 8 1 0.07 -0.33 0.05 0.04 -0.32 0.06 -0.04 -0.01 -0.25 9 6 0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 0.02 10 6 -0.01 -0.05 -0.03 -0.02 -0.11 -0.03 0.00 0.03 0.01 11 1 0.02 0.00 0.03 0.00 -0.34 0.00 -0.11 0.00 -0.26 12 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 -0.04 -0.01 -0.25 13 1 0.06 0.15 0.32 0.03 0.02 0.22 0.11 -0.32 0.17 14 6 -0.01 0.05 -0.03 0.02 -0.11 0.03 0.00 -0.03 0.01 15 1 0.06 -0.15 0.32 -0.03 0.02 -0.22 0.11 0.32 0.16 16 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 -0.04 0.01 -0.25 34 35 36 A A A Frequencies -- 3299.7763 3303.9683 3306.1526 Red. masses -- 1.0589 1.0637 1.0571 Frc consts -- 6.7930 6.8412 6.8078 IR Inten -- 0.0018 0.0003 42.1602 Raman Activ -- 48.8147 146.6261 0.0015 Depolar (P) -- 0.7500 0.2774 0.6644 Depolar (U) -- 0.8571 0.4344 0.7983 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 2 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 3 1 0.00 0.00 0.00 0.14 0.00 0.36 0.00 0.00 0.00 4 1 0.05 -0.01 0.32 0.04 -0.01 0.23 -0.06 0.02 -0.33 5 1 -0.11 -0.32 -0.17 -0.10 -0.29 -0.15 0.11 0.31 0.16 6 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 7 1 0.11 -0.32 0.17 -0.10 0.29 -0.15 -0.11 0.31 -0.16 8 1 -0.05 -0.01 -0.32 0.04 0.01 0.23 0.06 0.02 0.33 9 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 10 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 11 1 0.00 0.00 0.00 -0.15 0.00 -0.37 0.00 0.00 0.00 12 1 0.05 0.01 0.32 -0.04 -0.01 -0.23 0.06 0.02 0.33 13 1 -0.11 0.32 -0.17 0.10 -0.29 0.15 -0.11 0.31 -0.16 14 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 15 1 0.11 0.32 0.17 0.10 0.29 0.15 0.11 0.31 0.16 16 1 -0.05 0.01 -0.32 -0.04 0.01 -0.23 -0.06 0.02 -0.34 37 38 39 A A A Frequencies -- 3316.6716 3319.3205 3372.6019 Red. masses -- 1.0876 1.0833 1.1146 Frc consts -- 7.0488 7.0322 7.4697 IR Inten -- 26.7403 0.0008 6.2020 Raman Activ -- 0.0150 322.4507 0.0092 Depolar (P) -- 0.0866 0.1389 0.7477 Depolar (U) -- 0.1593 0.2439 0.8556 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 2 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 3 1 0.23 0.00 0.57 0.21 0.00 0.52 0.00 0.00 0.00 4 1 -0.04 0.01 -0.21 -0.04 0.02 -0.27 -0.06 0.03 -0.36 5 1 0.02 0.08 0.04 0.04 0.12 0.06 -0.10 -0.29 -0.14 6 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 7 1 0.02 -0.08 0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 8 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.27 0.06 0.03 0.36 9 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 10 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 11 1 0.23 0.00 0.58 -0.21 0.00 -0.51 0.00 0.00 0.00 12 1 -0.04 -0.01 -0.22 0.04 0.02 0.26 0.06 0.03 0.36 13 1 0.02 -0.08 0.04 -0.04 0.13 -0.06 0.10 -0.29 0.14 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 0.02 0.08 0.04 -0.04 -0.13 -0.06 -0.10 -0.29 -0.14 16 1 -0.04 0.01 -0.22 0.04 -0.02 0.26 -0.06 0.03 -0.36 40 41 42 A A A Frequencies -- 3378.2038 3378.6132 3383.1089 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4942 7.4893 7.5000 IR Inten -- 0.0054 0.0005 43.2885 Raman Activ -- 124.6555 93.1786 0.0146 Depolar (P) -- 0.6450 0.7500 0.6885 Depolar (U) -- 0.7842 0.8571 0.8155 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 3 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 4 1 0.06 -0.03 0.35 0.06 -0.03 0.37 -0.06 0.03 -0.36 5 1 0.10 0.29 0.14 0.09 0.28 0.13 -0.09 -0.27 -0.13 6 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 7 1 0.10 -0.29 0.14 -0.09 0.28 -0.13 -0.09 0.27 -0.13 8 1 0.06 0.03 0.35 -0.06 -0.03 -0.37 -0.06 -0.03 -0.36 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 11 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 12 1 -0.06 -0.03 -0.34 0.06 0.03 0.38 -0.06 -0.03 -0.37 13 1 -0.09 0.28 -0.14 0.10 -0.28 0.13 -0.09 0.27 -0.13 14 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 15 1 -0.09 -0.28 -0.14 -0.10 -0.28 -0.13 -0.09 -0.27 -0.13 16 1 -0.06 0.03 -0.34 -0.06 0.03 -0.38 -0.06 0.03 -0.37 ------------------- - 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 -- 393.14948 447.30357 730.12455 X 0.99990 0.00000 0.01384 Y 0.00000 1.00000 0.00000 Z -0.01384 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19364 0.11863 Rotational constants (GHZ): 4.59047 4.03471 2.47183 1 imaginary frequencies ignored. Zero-point vibrational energy 400719.3 (Joules/Mol) 95.77421 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.42 570.02 603.24 607.09 715.01 (Kelvin) 759.84 827.28 1260.50 1261.42 1302.51 1308.90 1466.47 1563.92 1578.59 1593.51 1633.52 1636.71 1676.24 1758.50 1794.98 1823.41 1968.17 2001.94 2031.54 2034.88 2266.44 2310.62 2413.81 2416.29 2418.07 2491.81 4746.84 4747.64 4753.67 4756.81 4771.94 4775.76 4852.42 4860.48 4861.06 4867.53 Zero-point correction= 0.152626 (Hartree/Particle) Thermal correction to Energy= 0.157985 Thermal correction to Enthalpy= 0.158929 Thermal correction to Gibbs Free Energy= 0.124120 Sum of electronic and zero-point Energies= -231.466696 Sum of electronic and thermal Energies= -231.461337 Sum of electronic and thermal Enthalpies= -231.460393 Sum of electronic and thermal Free Energies= -231.495202 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.137 20.847 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.360 14.886 7.778 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.478 0.977 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.423 0.885 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.085 0.495 Q Log10(Q) Ln(Q) Total Bot 0.810563D-57 -57.091213 -131.457377 Total V=0 0.129326D+14 13.111687 30.190776 Vib (Bot) 0.216204D-69 -69.665136 -160.409903 Vib (Bot) 1 0.948241D+00 -0.023081 -0.053146 Vib (Bot) 2 0.451139D+00 -0.345690 -0.795980 Vib (Bot) 3 0.419030D+00 -0.377755 -0.869813 Vib (Bot) 4 0.415516D+00 -0.381412 -0.878233 Vib (Bot) 5 0.331613D+00 -0.479368 -1.103787 Vib (Bot) 6 0.303363D+00 -0.518038 -1.192827 Vib (Bot) 7 0.266344D+00 -0.574557 -1.322966 Vib (V=0) 0.344957D+01 0.537765 1.238250 Vib (V=0) 1 0.157199D+01 0.196450 0.452342 Vib (V=0) 2 0.117344D+01 0.069462 0.159943 Vib (V=0) 3 0.115237D+01 0.061592 0.141820 Vib (V=0) 4 0.115012D+01 0.060743 0.139865 Vib (V=0) 5 0.109997D+01 0.041382 0.095285 Vib (V=0) 6 0.108483D+01 0.035363 0.081425 Vib (V=0) 7 0.106651D+01 0.027967 0.064396 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128270D+06 5.108125 11.761892 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000179138 0.000000254 -0.000085741 2 6 -0.000043316 0.000029243 0.000072507 3 1 -0.000080210 0.000000644 0.000037201 4 1 -0.000054114 0.000008611 0.000021446 5 1 0.000030334 -0.000011821 -0.000012143 6 6 -0.000045315 -0.000031535 0.000073979 7 1 0.000031555 0.000012793 -0.000012048 8 1 -0.000055683 -0.000008154 0.000022598 9 6 -0.000169471 0.000000236 0.000114143 10 6 0.000023318 0.000034029 -0.000064519 11 1 0.000100627 0.000000653 -0.000044984 12 1 0.000045758 -0.000001118 -0.000028305 13 1 -0.000016980 -0.000011572 0.000000701 14 6 0.000025222 -0.000036382 -0.000065962 15 1 -0.000018165 0.000012525 0.000000586 16 1 0.000047299 0.000001595 -0.000029458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179138 RMS 0.000055229 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 --- -0.28943 0.00359 0.01204 0.01544 0.01581 Eigenvalues --- 0.02348 0.02414 0.03184 0.03517 0.04121 Eigenvalues --- 0.04491 0.05144 0.05561 0.06033 0.06082 Eigenvalues --- 0.08186 0.09062 0.10242 0.10575 0.10632 Eigenvalues --- 0.11351 0.17522 0.17942 0.18299 0.19030 Eigenvalues --- 0.19106 0.24828 0.25944 0.31227 0.36066 Eigenvalues --- 0.45859 0.54206 0.68503 0.72694 0.90155 Eigenvalues --- 1.01493 1.01900 1.02335 1.11813 1.23916 Eigenvalues --- 1.24630 1.36191 Eigenvalue 1 is -2.89D-01 should be greater than 0.000000 Eigenvector: X14 X10 X6 X2 Y9 1 0.47669 -0.47669 -0.47667 0.47666 0.13418 Y1 Z2 Z6 Z10 Z14 1 0.13417 -0.07264 0.07263 0.07257 -0.07256 Angle between quadratic step and forces= 52.59 degrees. Linear search not attempted -- first point. TrRot= -0.000023 -0.000001 0.000025 0.000000 -0.000029 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.66956 0.00018 0.00000 0.00034 0.00033 -2.66923 Y1 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 Z1 -0.52409 -0.00009 0.00000 -0.00051 -0.00056 -0.52465 X2 -1.84579 -0.00004 0.00000 -0.00054 -0.00058 -1.84637 Y2 -2.27947 0.00003 0.00000 0.00014 0.00014 -2.27933 Z2 0.48509 0.00007 0.00000 0.00022 0.00019 0.48528 X3 -3.40857 -0.00008 0.00000 -0.00115 -0.00110 -3.40967 Y3 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 Z3 -2.41813 0.00004 0.00000 0.00012 0.00004 -2.41809 X4 -1.55340 -0.00005 0.00000 -0.00146 -0.00155 -1.55496 Y4 -2.41564 0.00001 0.00000 0.00057 0.00057 -2.41508 Z4 2.48930 0.00002 0.00000 0.00040 0.00038 2.48968 X5 -2.45846 0.00003 0.00000 0.00030 0.00029 -2.45817 Y5 -4.01702 -0.00001 0.00000 -0.00008 -0.00008 -4.01710 Z5 -0.37513 -0.00001 0.00000 0.00006 0.00002 -0.37511 X6 -1.84580 -0.00005 0.00000 -0.00054 -0.00058 -1.84638 Y6 2.27949 -0.00003 0.00000 -0.00015 -0.00016 2.27933 Z6 0.48504 0.00007 0.00000 0.00027 0.00024 0.48528 X7 -2.45848 0.00003 0.00000 0.00033 0.00032 -2.45815 Y7 4.01701 0.00001 0.00000 0.00010 0.00010 4.01711 Z7 -0.37522 -0.00001 0.00000 0.00016 0.00011 -0.37511 X8 -1.55340 -0.00006 0.00000 -0.00144 -0.00154 -1.55494 Y8 2.41570 -0.00001 0.00000 -0.00062 -0.00062 2.41508 Z8 2.48924 0.00002 0.00000 0.00046 0.00044 2.48968 X9 2.66934 -0.00017 0.00000 -0.00015 -0.00019 2.66915 Y9 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 Z9 0.52418 0.00011 0.00000 0.00046 0.00056 0.52474 X10 1.84596 0.00002 0.00000 0.00033 0.00032 1.84628 Y10 -2.27949 0.00003 0.00000 0.00016 0.00016 -2.27933 Z10 -0.48521 -0.00006 0.00000 -0.00006 0.00002 -0.48519 X11 3.40694 0.00010 0.00000 0.00274 0.00264 3.40958 Y11 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 Z11 2.41879 -0.00004 0.00000 -0.00073 -0.00061 2.41818 X12 1.55417 0.00005 0.00000 0.00064 0.00068 1.55486 Y12 -2.41562 0.00000 0.00000 0.00054 0.00054 -2.41508 Z12 -2.48949 -0.00003 0.00000 -0.00017 -0.00010 -2.48959 X13 2.45806 -0.00002 0.00000 0.00004 0.00001 2.45807 Y13 -4.01703 -0.00001 0.00000 -0.00009 -0.00009 -4.01712 Z13 0.37542 0.00000 0.00000 -0.00032 -0.00022 0.37520 X14 1.84599 0.00003 0.00000 0.00032 0.00031 1.84630 Y14 2.27949 -0.00004 0.00000 -0.00017 -0.00017 2.27932 Z14 -0.48516 -0.00007 0.00000 -0.00011 -0.00003 -0.48519 X15 2.45812 -0.00002 0.00000 0.00001 -0.00003 2.45809 Y15 4.01700 0.00001 0.00000 0.00011 0.00011 4.01710 Z15 0.37552 0.00000 0.00000 -0.00042 -0.00032 0.37520 X16 1.55420 0.00005 0.00000 0.00062 0.00067 1.55487 Y16 2.41567 0.00000 0.00000 -0.00060 -0.00060 2.41507 Z16 -2.48943 -0.00003 0.00000 -0.00023 -0.00016 -2.48959 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.002644 0.001800 NO RMS Displacement 0.000616 0.001200 YES Predicted change in Energy=-4.979245D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-270|Freq|RHF|3-21G|C6H10|JL5810|13-Mar-2013|0||# freq hf /3-21g||Chair TS HF 3-21G frequency frozen part 2||0,1|C,-1.41267072,- 0.00000087,-0.27733542|C,-0.97675135,-1.20624156,0.25669766|H,-1.80373 691,-0.00001731,-1.27961964|H,-0.8220264,-1.27830416,1.31728049|H,-1.3 0096092,-2.12571432,-0.19850766|C,-0.976754,1.20625178,0.25667126|H,-1 .30096899,2.12571005,-0.19855771|H,-0.82202643,1.27833577,1.3172508|C, 1.41255272,-0.00000808,0.27738572|C,0.97684034,-1.20625508,-0.25676148 |H,1.80287355,-0.00002673,1.27996797|H,0.82243292,-1.27829362,-1.31738 093|H,1.30074911,-2.12571961,0.19866566|C,0.97685598,1.20625557,-0.256 73506|H,1.3007791,2.12570224,0.19871619|H,0.82244713,1.27831716,-1.317 35127||Version=EM64W-G09RevC.01|State=1-A|HF=-231.619322|RMSD=7.642e-0 09|RMSF=5.523e-005|ZeroPoint=0.1526259|Thermal=0.1579851|Dipole=-0.000 1039,-0.0000148,0.000008|DipoleDeriv=-0.6901303,-0.0000079,-0.014556,0 .0000039,0.024509,0.0000044,0.3473945,0.0000088,0.0278363,0.1434307,0. 1238278,0.0554024,0.1164758,0.0129546,0.0878013,-0.0929213,-0.1033219, 0.0963066,0.14643,-0.0000006,-0.0345405,-0.0000021,0.0313684,-0.000002 4,-0.1522154,-0.0000012,-0.0954402,0.0395353,-0.0083407,-0.02989,-0.02 61783,0.024474,-0.0200499,0.0232412,0.0378935,-0.0932046,0.0888938,-0. 1256941,-0.0010108,-0.0653646,-0.065409,-0.0309751,-0.0278902,-0.03251 42,0.0307116,0.1434224,-0.1238292,0.0554076,-0.1164776,0.0129538,-0.08 78066,-0.0929184,0.1033015,0.0963062,0.0888942,0.1256929,-0.0010123,0. 0653629,-0.0654072,0.0309782,-0.0278913,0.032517,0.0307087,0.0395404,0 .0083458,-0.0298922,0.0261796,0.0244732,0.0200484,0.0232411,-0.0378958 ,-0.0932036,-0.6905123,0.0000115,-0.0148589,-0.0000001,0.024527,-0.000 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EXPERIENCE IS WHAT A MAN DOES WITH WHAT HAPPENS TO HIM. - CHUCK KNOX, SEATTLE SEAHAWKS, 1985 Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 13 12:45:52 2013.