Entering Link 1 = C:\G09W\l1.exe PID= 1976. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 11-Nov-2009 ****************************************** %chk=C:\Documents and Settings\mlc107\Desktop\physical comp\2_chair_ts_frozen4.c hk ------------------------------------- # freq rb3lyp/6-31g geom=connectivity ------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=2,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------ 2_chair_ts_frozen4 ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.98375 1.22424 0.2555 H -1.32644 2.15132 -0.20082 H -0.82668 1.30647 1.32871 C -1.43751 0. -0.26909 H -1.83987 0. -1.28233 C -0.98375 -1.22424 0.2555 H -1.32644 -2.15132 -0.20082 H -0.82667 -1.30647 1.32871 C 0.98375 -1.22424 -0.2555 H 1.32644 -2.15132 0.20082 H 0.82667 -1.30647 -1.32871 C 1.43751 0. 0.26909 H 1.83987 0. 1.28233 C 0.98375 1.22424 -0.2555 H 1.32644 2.15132 0.20082 H 0.82668 1.30647 -1.32871 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 -0.983752 1.224243 0.255496 2 1 0 -1.326443 2.151316 -0.200822 3 1 0 -0.826680 1.306472 1.328706 4 6 0 -1.437513 -0.000001 -0.269088 5 1 0 -1.839867 -0.000003 -1.282329 6 6 0 -0.983751 -1.224243 0.255499 7 1 0 -1.326440 -2.151318 -0.200815 8 1 0 -0.826673 -1.306468 1.328708 9 6 0 0.983752 -1.224242 -0.255499 10 1 0 1.326441 -2.151317 0.200815 11 1 0 0.826674 -1.306468 -1.328708 12 6 0 1.437513 0.000000 0.269088 13 1 0 1.839868 -0.000001 1.282329 14 6 0 0.983751 1.224244 -0.255496 15 1 0 1.326442 2.151317 0.200822 16 1 0 0.826679 1.306472 -1.328706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088636 0.000000 3 H 1.087756 1.817410 0.000000 4 C 1.407075 2.155264 2.152425 0.000000 5 H 2.143972 2.461998 3.090458 1.090205 0.000000 6 C 2.448486 3.423458 2.753355 1.407075 2.143971 7 H 3.423458 4.302634 3.813857 2.155264 2.461998 8 H 2.753354 3.813857 2.612940 2.152425 3.090457 9 C 3.182337 4.090768 3.491688 2.713204 3.244374 10 H 4.090769 5.070676 4.226627 3.533895 4.105286 11 H 3.491682 4.226619 4.077117 2.820672 2.969755 12 C 2.713205 3.533897 2.820679 2.924963 3.626033 13 H 3.244378 4.105293 2.969764 3.626034 4.485300 14 C 2.032777 2.489869 2.407097 2.713205 3.244377 15 H 2.489870 2.683117 2.573290 3.533898 4.105293 16 H 2.407097 2.573289 3.129766 2.820679 2.969764 6 7 8 9 10 6 C 0.000000 7 H 1.088635 0.000000 8 H 1.087755 1.817410 0.000000 9 C 2.032778 2.489869 2.407096 0.000000 10 H 2.489868 2.683111 2.573288 1.088635 0.000000 11 H 2.407096 2.573289 3.129763 1.087756 1.817410 12 C 2.713204 3.533895 2.820672 1.407075 2.155264 13 H 3.244376 4.105288 2.969756 2.143972 2.461999 14 C 3.182337 4.090769 3.491682 2.448486 3.423459 15 H 4.090768 5.070677 4.226619 3.423458 4.302634 16 H 3.491687 4.226626 4.077116 2.753354 3.813856 11 12 13 14 15 11 H 0.000000 12 C 2.152425 0.000000 13 H 3.090458 1.090205 0.000000 14 C 2.753354 1.407076 2.143972 0.000000 15 H 3.813857 2.155264 2.461998 1.088636 0.000000 16 H 2.612940 2.152425 3.090457 1.087756 1.817411 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 -0.983750 1.224244 0.255496 2 1 0 -1.326440 2.151318 -0.200822 3 1 0 -0.826678 1.306473 1.328706 4 6 0 -1.437513 0.000001 -0.269088 5 1 0 -1.839867 0.000000 -1.282329 6 6 0 -0.983753 -1.224242 0.255499 7 1 0 -1.326443 -2.151316 -0.200815 8 1 0 -0.826675 -1.306467 1.328708 9 6 0 0.983750 -1.224244 -0.255499 10 1 0 1.326438 -2.151319 0.200815 11 1 0 0.826672 -1.306469 -1.328708 12 6 0 1.437513 -0.000002 0.269088 13 1 0 1.839868 -0.000004 1.282329 14 6 0 0.983753 1.224242 -0.255496 15 1 0 1.326445 2.151315 0.200822 16 1 0 0.826681 1.306471 -1.328706 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4753437 3.9426110 2.4040772 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9040066423 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4907046. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.505467199 A.U. after 12 cycles Convg = 0.7133D-08 -V/T = 2.0062 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes 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=4654508. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D+02 7.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D+01 8.39D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.71D-02 7.20D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.07D-05 2.33D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-08 4.55D-05. 10 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-11 6.77D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-15 1.40D-08. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 66.95 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 -- -10.18283 -10.18282 -10.18280 -10.18279 -10.16811 Alpha occ. eigenvalues -- -10.16811 -0.80652 -0.75356 -0.69807 -0.63524 Alpha occ. eigenvalues -- -0.55686 -0.54374 -0.47224 -0.45388 -0.43436 Alpha occ. eigenvalues -- -0.40679 -0.37416 -0.35990 -0.35799 -0.35353 Alpha occ. eigenvalues -- -0.33594 -0.25320 -0.19950 Alpha virt. eigenvalues -- -0.00269 0.04764 0.10967 0.11103 0.12953 Alpha virt. eigenvalues -- 0.14070 0.14952 0.15434 0.18821 0.18929 Alpha virt. eigenvalues -- 0.19792 0.19834 0.22207 0.31014 0.31529 Alpha virt. eigenvalues -- 0.35595 0.35810 0.52187 0.53346 0.54043 Alpha virt. eigenvalues -- 0.55081 0.57936 0.58707 0.61921 0.66403 Alpha virt. eigenvalues -- 0.66821 0.67386 0.68268 0.75748 0.75838 Alpha virt. eigenvalues -- 0.80362 0.82192 0.83384 0.85797 0.86424 Alpha virt. eigenvalues -- 0.88575 0.91689 0.95309 0.96663 0.98288 Alpha virt. eigenvalues -- 0.98902 0.99558 1.05760 1.13953 1.22443 Alpha virt. eigenvalues -- 1.23846 1.25225 1.29024 1.41609 1.51171 Alpha virt. eigenvalues -- 1.84617 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.103435 0.359100 0.378871 0.522606 -0.051086 -0.054976 2 H 0.359100 0.594018 -0.042275 -0.028875 -0.007040 0.005437 3 H 0.378871 -0.042275 0.588979 -0.037780 0.005260 -0.007502 4 C 0.522606 -0.028875 -0.037780 4.890187 0.380900 0.522607 5 H -0.051086 -0.007040 0.005260 0.380900 0.618101 -0.051086 6 C -0.054976 0.005437 -0.007502 0.522607 -0.051086 5.103435 7 H 0.005437 -0.000210 -0.000068 -0.028875 -0.007040 0.359100 8 H -0.007502 -0.000068 0.004513 -0.037780 0.005260 0.378872 9 C -0.022190 0.000543 -0.000282 -0.039350 -0.000984 0.136700 10 H 0.000543 -0.000002 -0.000034 0.002020 -0.000039 -0.009149 11 H -0.000282 -0.000034 0.000056 -0.007274 0.001401 -0.021262 12 C -0.039350 0.002020 -0.007274 -0.054083 -0.000460 -0.039350 13 H -0.000984 -0.000039 0.001401 -0.000460 0.000027 -0.000984 14 C 0.136702 -0.009149 -0.021262 -0.039350 -0.000984 -0.022190 15 H -0.009149 -0.000461 -0.002001 0.002020 -0.000039 0.000543 16 H -0.021262 -0.002001 0.002104 -0.007274 0.001401 -0.000282 7 8 9 10 11 12 1 C 0.005437 -0.007502 -0.022190 0.000543 -0.000282 -0.039350 2 H -0.000210 -0.000068 0.000543 -0.000002 -0.000034 0.002020 3 H -0.000068 0.004513 -0.000282 -0.000034 0.000056 -0.007274 4 C -0.028875 -0.037780 -0.039350 0.002020 -0.007274 -0.054083 5 H -0.007040 0.005260 -0.000984 -0.000039 0.001401 -0.000460 6 C 0.359100 0.378872 0.136700 -0.009149 -0.021262 -0.039350 7 H 0.594018 -0.042275 -0.009149 -0.000461 -0.002001 0.002020 8 H -0.042275 0.588979 -0.021262 -0.002001 0.002104 -0.007274 9 C -0.009149 -0.021262 5.103435 0.359100 0.378872 0.522607 10 H -0.000461 -0.002001 0.359100 0.594018 -0.042275 -0.028875 11 H -0.002001 0.002104 0.378872 -0.042275 0.588979 -0.037780 12 C 0.002020 -0.007274 0.522607 -0.028875 -0.037780 4.890187 13 H -0.000039 0.001401 -0.051086 -0.007040 0.005260 0.380900 14 C 0.000543 -0.000282 -0.054976 0.005437 -0.007502 0.522605 15 H -0.000002 -0.000034 0.005437 -0.000210 -0.000068 -0.028875 16 H -0.000034 0.000056 -0.007502 -0.000068 0.004513 -0.037780 13 14 15 16 1 C -0.000984 0.136702 -0.009149 -0.021262 2 H -0.000039 -0.009149 -0.000461 -0.002001 3 H 0.001401 -0.021262 -0.002001 0.002104 4 C -0.000460 -0.039350 0.002020 -0.007274 5 H 0.000027 -0.000984 -0.000039 0.001401 6 C -0.000984 -0.022190 0.000543 -0.000282 7 H -0.000039 0.000543 -0.000002 -0.000034 8 H 0.001401 -0.000282 -0.000034 0.000056 9 C -0.051086 -0.054976 0.005437 -0.007502 10 H -0.007040 0.005437 -0.000210 -0.000068 11 H 0.005260 -0.007502 -0.000068 0.004513 12 C 0.380900 0.522605 -0.028875 -0.037780 13 H 0.618101 -0.051086 -0.007040 0.005260 14 C -0.051086 5.103435 0.359100 0.378871 15 H -0.007040 0.359100 0.594018 -0.042275 16 H 0.005260 0.378871 -0.042275 0.588979 Mulliken atomic charges: 1 1 C -0.299911 2 H 0.129035 3 H 0.137293 4 C -0.039241 5 H 0.106409 6 C -0.299912 7 H 0.129035 8 H 0.137293 9 C -0.299912 10 H 0.129035 11 H 0.137293 12 C -0.039241 13 H 0.106409 14 C -0.299911 15 H 0.129035 16 H 0.137293 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033584 4 C 0.067167 6 C -0.033584 9 C -0.033584 12 C 0.067168 14 C -0.033584 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.103590 2 H 0.001740 3 H -0.020987 4 C -0.179281 5 H 0.010596 6 C 0.103589 7 H 0.001740 8 H -0.020987 9 C 0.103589 10 H 0.001740 11 H -0.020987 12 C -0.179281 13 H 0.010595 14 C 0.103590 15 H 0.001740 16 H -0.020987 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.084343 2 H 0.000000 3 H 0.000000 4 C -0.168686 5 H 0.000000 6 C 0.084343 7 H 0.000000 8 H 0.000000 9 C 0.084343 10 H 0.000000 11 H 0.000000 12 C -0.168685 13 H 0.000000 14 C 0.084343 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 581.0016 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= -42.6106 YY= -35.5595 ZZ= -36.4997 XY= 0.0000 XZ= 1.7263 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3873 YY= 2.6638 ZZ= 1.7236 XY= 0.0000 XZ= 1.7263 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0001 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -399.8370 YYYY= -322.0906 ZZZZ= -91.9702 XXXY= 0.0001 XXXZ= 10.9741 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.6412 ZZZY= 0.0000 XXYY= -113.8512 XXZZ= -75.0286 YYZZ= -71.0168 XXYZ= 0.0000 YYXZ= 3.3003 ZZXY= 0.0000 N-N= 2.289040066423D+02 E-N=-1.000678339657D+03 KE= 2.330649546838D+02 Exact polarizability: 71.116 0.000 76.813 6.037 0.000 52.924 Approx polarizability: 124.325 0.000 122.158 14.166 0.000 76.171 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 --- -562.0572 -0.0006 0.0008 0.0011 20.4143 22.0642 Low frequencies --- 39.9324 192.2727 260.5362 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 7.0083933 1.7160939 0.4725832 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 -- -562.0572 192.2727 260.5084 Red. masses -- 10.3011 2.1893 8.0142 Frc consts -- 1.9173 0.0477 0.3204 IR Inten -- 0.0345 0.7381 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 0.03 -0.08 0.04 -0.03 0.15 0.38 0.00 -0.08 2 1 0.15 -0.02 0.00 0.01 0.05 0.33 0.24 -0.02 -0.03 3 1 -0.12 0.03 0.02 0.17 -0.20 0.15 0.14 0.04 -0.03 4 6 0.00 -0.07 0.00 0.00 0.06 0.00 0.15 0.00 0.00 5 1 0.00 -0.01 0.00 0.00 0.21 0.00 0.15 0.00 0.00 6 6 -0.45 0.03 0.08 -0.04 -0.03 -0.15 0.38 0.00 -0.08 7 1 -0.15 -0.02 0.00 -0.01 0.05 -0.33 0.24 0.02 -0.03 8 1 0.12 0.03 -0.02 -0.17 -0.20 -0.15 0.14 -0.04 -0.03 9 6 0.45 0.03 -0.08 0.04 -0.03 0.15 -0.38 0.00 0.08 10 1 0.15 -0.02 0.00 0.01 0.05 0.33 -0.24 0.02 0.03 11 1 -0.12 0.03 0.02 0.17 -0.20 0.15 -0.14 -0.04 0.03 12 6 0.00 -0.07 0.00 0.00 0.06 0.00 -0.15 0.00 0.00 13 1 0.00 -0.01 0.00 0.00 0.21 0.00 -0.15 0.00 0.00 14 6 -0.45 0.03 0.08 -0.04 -0.03 -0.15 -0.38 0.00 0.08 15 1 -0.15 -0.02 0.00 -0.01 0.05 -0.33 -0.24 -0.02 0.03 16 1 0.12 0.03 -0.02 -0.17 -0.20 -0.15 -0.14 0.04 0.03 4 5 6 A A A Frequencies -- 381.4465 382.6934 449.1030 Red. masses -- 4.3005 1.9522 1.7945 Frc consts -- 0.3687 0.1685 0.2132 IR Inten -- 0.0000 3.3844 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.17 0.04 0.04 0.05 -0.06 0.01 -0.08 0.07 2 1 -0.16 0.14 -0.05 -0.03 -0.02 -0.16 0.06 0.04 0.27 3 1 -0.26 0.23 0.04 0.18 0.24 -0.10 0.03 -0.34 0.08 4 6 0.00 0.12 0.00 -0.08 0.00 0.14 0.02 0.00 -0.11 5 1 0.00 0.10 0.00 -0.37 0.00 0.26 0.17 0.00 -0.16 6 6 0.19 0.17 -0.04 0.04 -0.05 -0.06 0.01 0.08 0.07 7 1 0.16 0.14 0.05 -0.03 0.02 -0.16 0.06 -0.04 0.27 8 1 0.26 0.23 -0.04 0.18 -0.24 -0.10 0.03 0.34 0.08 9 6 0.19 -0.17 -0.04 0.04 0.05 -0.06 -0.01 0.08 -0.07 10 1 0.16 -0.14 0.05 -0.03 -0.02 -0.16 -0.06 -0.04 -0.27 11 1 0.26 -0.23 -0.04 0.18 0.24 -0.10 -0.03 0.34 -0.08 12 6 0.00 -0.12 0.00 -0.08 0.00 0.14 -0.02 0.00 0.11 13 1 0.00 -0.10 0.00 -0.37 0.00 0.26 -0.17 0.00 0.16 14 6 -0.19 -0.17 0.04 0.04 -0.05 -0.06 -0.01 -0.08 -0.07 15 1 -0.16 -0.14 -0.05 -0.03 0.02 -0.16 -0.06 0.04 -0.27 16 1 -0.26 -0.23 0.04 0.18 -0.24 -0.10 -0.03 -0.34 -0.08 7 8 9 A A A Frequencies -- 487.7461 512.1307 791.1901 Red. masses -- 1.5422 2.6671 1.3791 Frc consts -- 0.2162 0.4121 0.5087 IR Inten -- 0.7487 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.00 -0.04 0.06 0.07 -0.01 0.03 -0.02 2 1 0.00 -0.03 -0.24 -0.05 -0.01 -0.06 -0.30 0.01 0.16 3 1 -0.20 0.27 0.01 -0.09 0.16 0.07 0.14 -0.06 -0.04 4 6 0.10 0.00 0.04 0.23 0.00 0.03 0.11 0.00 -0.05 5 1 0.36 0.00 -0.07 0.57 0.00 -0.11 -0.42 0.00 0.16 6 6 -0.05 -0.07 0.00 -0.04 -0.06 0.07 -0.01 -0.03 -0.02 7 1 0.00 0.03 -0.24 -0.05 0.01 -0.06 -0.30 -0.01 0.16 8 1 -0.20 -0.27 0.01 -0.09 -0.16 0.07 0.14 0.06 -0.04 9 6 -0.05 0.07 0.00 0.04 -0.06 -0.07 0.01 -0.03 0.02 10 1 0.00 -0.03 -0.24 0.05 0.01 0.06 0.30 -0.01 -0.16 11 1 -0.20 0.27 0.01 0.09 -0.16 -0.07 -0.14 0.06 0.04 12 6 0.10 0.00 0.04 -0.23 0.00 -0.03 -0.11 0.00 0.05 13 1 0.36 0.00 -0.07 -0.57 0.00 0.11 0.42 0.00 -0.16 14 6 -0.05 -0.07 0.00 0.04 0.06 -0.07 0.01 0.03 0.02 15 1 0.00 0.03 -0.24 0.05 -0.01 0.06 0.30 0.01 -0.16 16 1 -0.20 -0.27 0.01 0.09 0.16 -0.07 -0.14 -0.06 0.04 10 11 12 A A A Frequencies -- 808.8591 831.2281 886.4362 Red. masses -- 1.6637 1.1423 1.1057 Frc consts -- 0.6413 0.4650 0.5119 IR Inten -- 132.1789 0.0000 27.3664 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.00 0.02 -0.03 0.04 0.00 0.03 -0.01 2 1 0.36 0.03 -0.12 0.22 -0.10 -0.25 -0.43 -0.01 0.20 3 1 -0.13 0.03 0.03 -0.29 0.18 0.07 -0.10 -0.08 0.02 4 6 -0.15 0.00 0.02 0.00 -0.02 0.00 0.00 -0.04 0.00 5 1 0.33 0.00 -0.18 0.00 0.06 0.00 0.00 -0.13 0.00 6 6 0.04 0.03 0.00 -0.02 -0.03 -0.04 0.00 0.03 0.01 7 1 0.36 -0.03 -0.12 -0.22 -0.10 0.25 0.43 -0.01 -0.20 8 1 -0.13 -0.03 0.03 0.29 0.18 -0.07 0.10 -0.08 -0.02 9 6 0.04 -0.03 0.00 -0.02 0.03 -0.04 0.00 0.03 -0.01 10 1 0.36 0.03 -0.12 -0.22 0.10 0.25 -0.43 -0.01 0.20 11 1 -0.13 0.03 0.03 0.29 -0.18 -0.07 -0.10 -0.08 0.02 12 6 -0.15 0.00 0.02 0.00 0.02 0.00 0.00 -0.04 0.00 13 1 0.33 0.00 -0.18 0.00 -0.06 0.00 0.00 -0.13 0.00 14 6 0.04 0.03 0.00 0.02 0.03 0.04 0.00 0.03 0.01 15 1 0.36 -0.03 -0.12 0.22 0.10 -0.25 0.43 -0.01 -0.20 16 1 -0.13 -0.03 0.03 -0.29 -0.18 0.07 0.10 -0.08 -0.02 13 14 15 A A A Frequencies -- 944.4254 1000.6600 1002.3509 Red. masses -- 1.2838 1.6182 1.1735 Frc consts -- 0.6747 0.9547 0.6947 IR Inten -- 0.0271 0.0000 32.5698 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.08 0.03 0.09 -0.02 -0.01 0.04 -0.03 2 1 -0.10 -0.16 -0.18 -0.27 0.12 0.25 -0.17 0.07 0.17 3 1 -0.27 0.28 0.10 -0.09 -0.08 0.02 0.24 -0.06 -0.05 4 6 0.00 -0.02 0.00 -0.10 0.00 0.01 -0.04 0.00 0.04 5 1 0.00 0.17 0.00 0.34 0.00 -0.17 0.46 0.00 -0.16 6 6 -0.01 0.00 -0.08 0.03 -0.09 -0.02 -0.01 -0.04 -0.03 7 1 0.10 -0.16 0.18 -0.27 -0.12 0.25 -0.17 -0.07 0.17 8 1 0.27 0.28 -0.10 -0.09 0.08 0.02 0.24 0.06 -0.05 9 6 0.01 0.00 0.08 -0.03 -0.09 0.02 -0.01 0.04 -0.03 10 1 -0.10 -0.16 -0.18 0.27 -0.12 -0.25 -0.17 0.07 0.17 11 1 -0.27 0.28 0.10 0.09 0.08 -0.02 0.24 -0.06 -0.05 12 6 0.00 -0.02 0.00 0.10 0.00 -0.01 -0.04 0.00 0.04 13 1 0.00 0.17 0.00 -0.34 0.00 0.17 0.46 0.00 -0.16 14 6 -0.01 0.00 -0.08 -0.03 0.09 0.02 -0.01 -0.04 -0.03 15 1 0.10 -0.16 0.18 0.27 0.12 -0.25 -0.17 -0.07 0.17 16 1 0.27 0.28 -0.10 0.09 -0.08 -0.02 0.24 0.06 -0.05 16 17 18 A A A Frequencies -- 1009.6687 1036.9574 1050.4844 Red. masses -- 1.0583 1.0270 1.7012 Frc consts -- 0.6356 0.6506 1.1061 IR Inten -- 0.0000 0.8614 0.1505 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 0.01 -0.01 -0.01 -0.03 0.12 0.01 2 1 0.26 0.17 0.10 -0.19 -0.12 -0.07 0.32 0.30 0.13 3 1 -0.21 -0.26 0.02 0.37 0.18 -0.08 0.08 -0.05 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 5 1 0.00 -0.26 0.00 0.00 0.17 0.00 -0.18 0.00 0.02 6 6 0.01 0.01 0.03 -0.01 -0.01 0.01 -0.03 -0.12 0.01 7 1 -0.26 0.17 -0.10 0.19 -0.12 0.07 0.32 -0.30 0.13 8 1 0.21 -0.26 -0.02 -0.37 0.18 0.08 0.08 0.05 0.01 9 6 0.01 -0.01 0.03 0.01 -0.01 -0.01 -0.03 0.12 0.01 10 1 -0.26 -0.17 -0.10 -0.19 -0.12 -0.07 0.32 0.30 0.13 11 1 0.21 0.26 -0.02 0.37 0.18 -0.08 0.08 -0.05 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 13 1 0.00 0.26 0.00 0.00 0.17 0.00 -0.18 0.00 0.02 14 6 -0.01 -0.01 -0.03 -0.01 -0.01 0.01 -0.03 -0.12 0.01 15 1 0.26 -0.17 0.10 0.19 -0.12 0.07 0.32 -0.30 0.13 16 1 -0.21 0.26 0.02 -0.37 0.18 0.08 0.08 0.05 0.01 19 20 21 A A A Frequencies -- 1059.1576 1113.1654 1127.2322 Red. masses -- 1.3257 1.1841 1.2350 Frc consts -- 0.8762 0.8645 0.9246 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.00 -0.02 -0.04 -0.04 -0.07 -0.02 0.02 2 1 -0.35 -0.25 -0.07 -0.10 -0.06 -0.02 0.33 0.07 -0.09 3 1 -0.23 0.03 0.03 0.41 0.00 -0.12 0.34 0.06 -0.05 4 6 0.00 0.00 0.03 0.00 0.00 0.04 0.00 -0.02 0.00 5 1 0.06 0.00 0.01 0.30 0.00 -0.09 0.00 0.03 0.00 6 6 0.02 0.08 0.00 -0.02 0.04 -0.04 0.07 -0.02 -0.02 7 1 -0.35 0.25 -0.07 -0.10 0.06 -0.02 -0.33 0.07 0.09 8 1 -0.23 -0.03 0.03 0.41 0.00 -0.12 -0.34 0.06 0.05 9 6 -0.02 0.08 0.00 0.02 0.04 0.04 0.07 0.02 -0.02 10 1 0.35 0.25 0.07 0.10 0.06 0.02 -0.33 -0.07 0.09 11 1 0.23 -0.03 -0.03 -0.41 0.00 0.12 -0.34 -0.06 0.05 12 6 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 0.02 0.00 13 1 -0.06 0.00 -0.01 -0.30 0.00 0.09 0.00 -0.03 0.00 14 6 -0.02 -0.08 0.00 0.02 -0.04 0.04 -0.07 0.02 0.02 15 1 0.35 -0.25 0.07 0.10 -0.06 0.02 0.33 -0.07 -0.09 16 1 0.23 0.03 -0.03 -0.41 0.00 0.12 0.34 -0.06 -0.05 22 23 24 A A A Frequencies -- 1153.4762 1287.0674 1287.2634 Red. masses -- 1.4019 1.4204 1.9883 Frc consts -- 1.0989 1.3863 1.9412 IR Inten -- 2.5033 0.9000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.06 -0.03 0.00 -0.05 -0.06 -0.03 -0.02 -0.08 2 1 -0.20 0.06 0.16 -0.10 -0.08 -0.03 0.11 0.08 0.05 3 1 -0.40 -0.09 0.07 -0.16 -0.20 -0.03 -0.18 -0.40 -0.03 4 6 -0.03 0.00 0.01 0.00 0.09 0.00 0.07 0.00 0.15 5 1 -0.04 0.00 0.01 0.00 0.56 0.00 0.05 0.00 0.17 6 6 0.07 -0.06 -0.03 0.00 -0.05 0.06 -0.03 0.02 -0.08 7 1 -0.20 -0.06 0.16 0.10 -0.08 0.03 0.11 -0.08 0.05 8 1 -0.40 0.09 0.07 0.16 -0.20 0.03 -0.18 0.40 -0.03 9 6 0.07 0.06 -0.03 0.00 -0.05 -0.06 0.03 0.02 0.08 10 1 -0.20 0.06 0.16 -0.10 -0.08 -0.03 -0.11 -0.08 -0.05 11 1 -0.40 -0.09 0.07 -0.16 -0.20 -0.03 0.18 0.40 0.03 12 6 -0.03 0.00 0.01 0.00 0.09 0.00 -0.07 0.00 -0.15 13 1 -0.04 0.00 0.01 0.00 0.56 0.00 -0.05 0.00 -0.17 14 6 0.07 -0.06 -0.03 0.00 -0.05 0.06 0.03 -0.02 0.08 15 1 -0.20 -0.06 0.16 0.10 -0.08 0.03 -0.11 0.08 -0.05 16 1 -0.40 0.09 0.07 0.16 -0.20 0.03 0.18 -0.40 0.03 25 26 27 A A A Frequencies -- 1310.1733 1323.8845 1467.1791 Red. masses -- 2.0753 1.2791 1.4124 Frc consts -- 2.0989 1.3208 1.7913 IR Inten -- 1.0333 0.0000 2.2882 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 -0.08 -0.03 -0.04 -0.05 0.02 -0.01 0.02 2 1 0.20 0.07 -0.01 0.04 -0.02 -0.05 -0.11 -0.20 -0.24 3 1 -0.11 -0.39 -0.05 -0.07 -0.19 -0.04 0.02 -0.18 0.02 4 6 0.08 0.00 0.15 0.00 0.06 0.00 0.00 0.13 0.00 5 1 0.05 0.00 0.17 0.00 0.63 0.00 0.00 -0.45 0.00 6 6 -0.05 0.03 -0.08 0.03 -0.04 0.05 -0.02 -0.01 -0.02 7 1 0.20 -0.07 -0.01 -0.04 -0.02 0.05 0.11 -0.20 0.24 8 1 -0.11 0.39 -0.05 0.07 -0.19 0.04 -0.02 -0.18 -0.02 9 6 -0.05 -0.03 -0.08 0.03 0.04 0.05 0.02 -0.01 0.02 10 1 0.20 0.07 -0.01 -0.04 0.02 0.05 -0.11 -0.20 -0.24 11 1 -0.11 -0.39 -0.05 0.07 0.19 0.04 0.02 -0.18 0.02 12 6 0.08 0.00 0.15 0.00 -0.06 0.00 0.00 0.13 0.00 13 1 0.05 0.00 0.17 0.00 -0.63 0.00 0.00 -0.45 0.00 14 6 -0.05 0.03 -0.08 -0.03 0.04 -0.05 -0.02 -0.01 -0.02 15 1 0.20 -0.07 -0.01 0.04 0.02 -0.05 0.11 -0.20 0.24 16 1 -0.11 0.39 -0.05 -0.07 0.19 -0.04 -0.02 -0.18 -0.02 28 29 30 A A A Frequencies -- 1493.3309 1560.3605 1560.5896 Red. masses -- 1.2198 1.2425 1.2284 Frc consts -- 1.6028 1.7824 1.7626 IR Inten -- 0.0000 7.8919 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 -0.01 -0.06 -0.03 0.01 0.06 0.03 2 1 0.07 0.19 0.30 0.07 0.15 0.32 -0.06 -0.15 -0.33 3 1 -0.08 0.27 -0.01 -0.08 0.32 -0.05 0.08 -0.32 0.05 4 6 0.00 -0.09 0.00 0.02 0.00 0.02 -0.02 0.00 -0.02 5 1 0.00 0.26 0.00 0.01 0.00 0.03 -0.02 0.00 -0.03 6 6 -0.01 0.00 0.02 -0.01 0.06 -0.03 0.01 -0.06 0.03 7 1 -0.07 0.19 -0.30 0.07 -0.15 0.32 -0.06 0.15 -0.33 8 1 0.08 0.27 0.01 -0.08 -0.32 -0.05 0.08 0.32 0.05 9 6 -0.01 0.00 0.02 -0.01 -0.06 -0.03 -0.01 -0.06 -0.03 10 1 -0.07 -0.19 -0.30 0.07 0.15 0.32 0.06 0.15 0.33 11 1 0.08 -0.27 0.01 -0.08 0.32 -0.05 -0.08 0.32 -0.05 12 6 0.00 0.09 0.00 0.02 0.00 0.02 0.02 0.00 0.02 13 1 0.00 -0.26 0.00 0.01 0.00 0.03 0.02 0.00 0.03 14 6 0.01 0.00 -0.02 -0.01 0.06 -0.03 -0.01 0.06 -0.03 15 1 0.07 -0.19 0.30 0.07 -0.15 0.32 0.06 -0.15 0.33 16 1 -0.08 -0.27 -0.01 -0.08 -0.32 -0.05 -0.08 -0.32 -0.05 31 32 33 A A A Frequencies -- 1563.7748 1617.6471 3136.9756 Red. masses -- 1.6197 3.0162 1.0595 Frc consts -- 2.3337 4.6502 6.1432 IR Inten -- 0.3851 0.0000 28.1326 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 -0.03 -0.03 -0.13 -0.03 0.00 0.03 0.01 2 1 -0.01 0.07 0.28 0.03 0.00 0.21 0.11 -0.31 0.16 3 1 -0.11 0.34 -0.04 -0.04 0.31 -0.07 -0.05 -0.01 -0.28 4 6 0.00 0.11 0.00 0.00 0.23 0.00 0.01 0.00 0.02 5 1 0.00 -0.22 0.00 0.00 -0.33 0.00 -0.11 0.00 -0.28 6 6 -0.01 -0.08 0.03 0.03 -0.13 0.03 0.00 -0.03 0.01 7 1 0.01 0.07 -0.28 -0.03 0.00 -0.21 0.11 0.29 0.15 8 1 0.11 0.34 0.04 0.04 0.31 0.07 -0.05 0.01 -0.27 9 6 0.01 -0.08 -0.03 0.03 0.13 0.03 0.00 0.03 0.01 10 1 -0.01 0.07 0.28 -0.03 0.00 -0.21 0.11 -0.29 0.15 11 1 -0.11 0.34 -0.04 0.04 -0.31 0.07 -0.05 -0.01 -0.27 12 6 0.00 0.11 0.00 0.00 -0.23 0.00 0.01 0.00 0.02 13 1 0.00 -0.22 0.00 0.00 0.33 0.00 -0.11 0.00 -0.28 14 6 -0.01 -0.08 0.03 -0.03 0.13 -0.03 0.00 -0.03 0.01 15 1 0.01 0.07 -0.28 0.03 0.00 0.21 0.11 0.31 0.16 16 1 0.11 0.34 0.04 -0.04 -0.31 -0.07 -0.05 0.01 -0.28 34 35 36 A A A Frequencies -- 3137.0784 3139.9585 3140.9774 Red. masses -- 1.0584 1.0625 1.0571 Frc consts -- 6.1370 6.1721 6.1446 IR Inten -- 0.0116 0.0002 49.6411 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.00 -0.03 -0.01 0.00 -0.03 -0.02 2 1 0.11 -0.29 0.16 -0.10 0.27 -0.14 -0.11 0.29 -0.15 3 1 -0.06 -0.02 -0.34 0.05 0.01 0.25 0.06 0.02 0.35 4 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 5 1 0.00 0.00 0.01 0.15 0.00 0.36 0.00 0.00 0.00 6 6 0.00 0.03 -0.02 0.00 0.02 -0.01 0.00 -0.03 0.02 7 1 -0.11 -0.31 -0.16 -0.10 -0.27 -0.14 0.11 0.29 0.15 8 1 0.06 -0.02 0.35 0.05 -0.01 0.25 -0.06 0.02 -0.36 9 6 0.00 -0.03 -0.02 0.00 0.02 0.01 0.00 -0.03 -0.02 10 1 -0.11 0.31 -0.16 0.10 -0.27 0.14 -0.11 0.29 -0.15 11 1 0.06 0.02 0.35 -0.05 -0.01 -0.25 0.06 0.02 0.36 12 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 13 1 0.00 0.00 0.01 -0.15 0.00 -0.36 0.00 0.00 0.00 14 6 0.00 -0.03 0.02 0.00 -0.03 0.01 0.00 -0.03 0.02 15 1 0.11 0.29 0.16 0.10 0.27 0.14 0.11 0.29 0.15 16 1 -0.06 0.02 -0.34 -0.05 0.01 -0.25 -0.06 0.02 -0.35 37 38 39 A A A Frequencies -- 3150.0374 3151.8641 3214.6157 Red. masses -- 1.0870 1.0834 1.1139 Frc consts -- 6.3550 6.3412 6.7819 IR Inten -- 23.7110 0.0000 12.8122 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 2 1 0.02 -0.07 0.04 0.04 -0.11 0.06 0.11 -0.31 0.15 3 1 -0.04 -0.01 -0.22 -0.05 -0.02 -0.26 0.05 0.03 0.34 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 5 1 0.23 0.00 0.57 0.21 0.00 0.52 0.00 0.00 0.00 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 7 1 0.02 0.07 0.04 0.04 0.11 0.06 -0.11 -0.31 -0.15 8 1 -0.04 0.01 -0.22 -0.05 0.02 -0.26 -0.05 0.03 -0.34 9 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 10 1 0.02 -0.07 0.04 -0.04 0.11 -0.06 0.11 -0.31 0.15 11 1 -0.04 -0.01 -0.22 0.05 0.02 0.26 0.05 0.03 0.34 12 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 13 1 0.23 0.00 0.57 -0.21 0.00 -0.52 0.00 0.00 0.00 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 0.02 0.07 0.04 -0.04 -0.11 -0.06 -0.11 -0.31 -0.15 16 1 -0.04 0.01 -0.22 0.05 -0.02 0.26 -0.05 0.03 -0.34 40 41 42 A A A Frequencies -- 3219.0148 3219.1570 3222.5549 Red. masses -- 1.1139 1.1132 1.1120 Frc consts -- 6.8004 6.7970 6.8042 IR Inten -- 0.0000 0.0000 64.1075 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 2 1 0.11 -0.30 0.15 -0.11 0.30 -0.14 -0.10 0.29 -0.14 3 1 0.05 0.03 0.33 -0.05 -0.03 -0.35 -0.05 -0.03 -0.34 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 1 0.05 0.00 0.14 0.00 0.00 0.00 -0.06 0.00 -0.15 6 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 7 1 0.11 0.30 0.15 0.11 0.30 0.14 -0.10 -0.29 -0.14 8 1 0.05 -0.03 0.33 0.05 -0.03 0.35 -0.05 0.03 -0.34 9 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 10 1 -0.11 0.30 -0.15 0.11 -0.30 0.14 -0.10 0.29 -0.14 11 1 -0.05 -0.03 -0.33 0.05 0.03 0.35 -0.05 -0.03 -0.34 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 1 -0.05 0.00 -0.14 0.00 0.00 0.00 -0.06 0.00 -0.15 14 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 15 1 -0.11 -0.30 -0.15 -0.11 -0.30 -0.14 -0.10 -0.29 -0.14 16 1 -0.05 0.03 -0.33 -0.05 0.03 -0.35 -0.05 0.03 -0.34 ------------------- - 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 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 403.26315 457.75279 750.70020 X 0.99990 0.00000 0.01418 Y 0.00000 1.00000 0.00000 Z -0.01418 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21478 0.18922 0.11538 Rotational constants (GHZ): 4.47534 3.94261 2.40408 1 imaginary frequencies ignored. Zero-point vibrational energy 374937.7 (Joules/Mol) 89.61227 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 276.64 374.81 548.82 550.61 646.16 (Kelvin) 701.76 736.84 1138.34 1163.77 1195.95 1275.38 1358.82 1439.72 1442.16 1452.69 1491.95 1511.41 1523.89 1601.59 1621.83 1659.59 1851.80 1852.08 1885.04 1904.77 2110.94 2148.57 2245.01 2245.34 2249.92 2327.43 4513.40 4513.55 4517.69 4519.16 4532.20 4534.82 4625.11 4631.44 4631.64 4636.53 Zero-point correction= 0.142806 (Hartree/Particle) Thermal correction to Energy= 0.148716 Thermal correction to Enthalpy= 0.149661 Thermal correction to Gibbs Free Energy= 0.113881 Sum of electronic and zero-point Energies= -234.362661 Sum of electronic and thermal Energies= -234.356751 Sum of electronic and thermal Enthalpies= -234.355807 Sum of electronic and thermal Free Energies= -234.391586 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 93.321 23.143 75.304 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.430 Vibrational 91.544 17.182 9.745 Vibration 1 0.634 1.851 2.206 Vibration 2 0.669 1.745 1.658 Vibration 3 0.751 1.510 1.033 Vibration 4 0.752 1.507 1.029 Vibration 5 0.808 1.363 0.798 Vibration 6 0.844 1.277 0.689 Vibration 7 0.867 1.223 0.628 Q Log10(Q) Ln(Q) Total Bot 0.415310D-52 -52.381628 -120.613155 Total V=0 0.201625D+14 13.304545 30.634848 Vib (Bot) 0.106631D-64 -64.972115 -149.603822 Vib (Bot) 1 0.104005D+01 0.017056 0.039273 Vib (Bot) 2 0.745401D+00 -0.127610 -0.293833 Vib (Bot) 3 0.473520D+00 -0.324662 -0.747561 Vib (Bot) 4 0.471564D+00 -0.326459 -0.751701 Vib (Bot) 5 0.382122D+00 -0.417798 -0.962016 Vib (Bot) 6 0.340611D+00 -0.467741 -1.077014 Vib (Bot) 7 0.317449D+00 -0.498326 -1.147438 Vib (V=0) 0.517677D+01 0.714059 1.644181 Vib (V=0) 1 0.165400D+01 0.218535 0.503196 Vib (V=0) 2 0.139756D+01 0.145372 0.334731 Vib (V=0) 3 0.118864D+01 0.075049 0.172808 Vib (V=0) 4 0.118729D+01 0.074558 0.171676 Vib (V=0) 5 0.112930D+01 0.052809 0.121597 Vib (V=0) 6 0.110499D+01 0.043359 0.099839 Vib (V=0) 7 0.109226D+01 0.038327 0.088251 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.133257D+06 5.124689 11.800034 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031109 -0.000025738 -0.000015260 2 1 -0.000038055 0.000021878 0.000005367 3 1 -0.000009881 0.000007107 0.000014938 4 6 -0.000071420 -0.000000284 0.000056854 5 1 0.000000524 0.000000021 -0.000000267 6 6 -0.000031361 0.000026350 -0.000015297 7 1 -0.000038238 -0.000022149 0.000005176 8 1 -0.000010018 -0.000007144 0.000015199 9 6 0.000031273 0.000026026 0.000015231 10 1 0.000038296 -0.000022124 -0.000005146 11 1 0.000010016 -0.000007045 -0.000015160 12 6 0.000071514 0.000000161 -0.000056671 13 1 -0.000000664 -0.000000034 0.000000032 14 6 0.000031264 -0.000026131 0.000015398 15 1 0.000038004 0.000021898 -0.000005416 16 1 0.000009857 0.000007209 -0.000014976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071514 RMS 0.000026456 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. Eigenvalues --- -0.13608 0.00299 0.00975 0.01254 0.01328 Eigenvalues --- 0.01636 0.01926 0.02322 0.03248 0.03401 Eigenvalues --- 0.03767 0.04277 0.04466 0.05167 0.05195 Eigenvalues --- 0.06783 0.06910 0.07843 0.08829 0.08979 Eigenvalues --- 0.09112 0.14629 0.15605 0.15610 0.16443 Eigenvalues --- 0.16721 0.20039 0.22362 0.27361 0.31801 Eigenvalues --- 0.41879 0.48716 0.61670 0.64994 0.81348 Eigenvalues --- 0.91214 0.91372 0.91734 1.04449 1.09841 Eigenvalues --- 1.10929 1.21909 Eigenvalue 1 is -1.36D-01 should be greater than 0.000000 Eigenvector: X6 X9 X1 X14 Z9 1 -0.48150 0.48150 0.48150 -0.48150 -0.08938 Z6 Z1 Z14 Y12 Y4 1 0.08938 -0.08938 0.08938 -0.07292 -0.07292 Angle between quadratic step and forces= 49.94 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.85902 -0.00003 0.00000 -0.00193 -0.00193 -1.86096 Y1 2.31348 -0.00003 0.00000 0.00011 0.00011 2.31359 Z1 0.48282 -0.00002 0.00000 0.00023 0.00023 0.48305 X2 -2.50661 -0.00004 0.00000 -0.00202 -0.00202 -2.50863 Y2 4.06540 0.00002 0.00000 0.00006 0.00006 4.06546 Z2 -0.37950 0.00001 0.00000 0.00007 0.00007 -0.37943 X3 -1.56220 -0.00001 0.00000 -0.00103 -0.00103 -1.56322 Y3 2.46887 0.00001 0.00000 0.00025 0.00025 2.46912 Z3 2.51089 0.00001 0.00000 0.00009 0.00009 2.51098 X4 -2.71651 -0.00007 0.00000 -0.00100 -0.00100 -2.71751 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 -0.50850 0.00006 0.00000 0.00020 0.00020 -0.50831 X5 -3.47684 0.00000 0.00000 -0.00100 -0.00100 -3.47785 Y5 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 -2.42325 0.00000 0.00000 0.00017 0.00017 -2.42308 X6 -1.85902 -0.00003 0.00000 -0.00194 -0.00194 -1.86096 Y6 -2.31348 0.00003 0.00000 -0.00011 -0.00011 -2.31359 Z6 0.48282 -0.00002 0.00000 0.00023 0.00023 0.48305 X7 -2.50661 -0.00004 0.00000 -0.00202 -0.00202 -2.50863 Y7 -4.06540 -0.00002 0.00000 -0.00006 -0.00006 -4.06546 Z7 -0.37949 0.00001 0.00000 0.00006 0.00006 -0.37943 X8 -1.56219 -0.00001 0.00000 -0.00104 -0.00104 -1.56322 Y8 -2.46887 -0.00001 0.00000 -0.00026 -0.00026 -2.46912 Z8 2.51089 0.00002 0.00000 0.00009 0.00009 2.51098 X9 1.85902 0.00003 0.00000 0.00194 0.00194 1.86096 Y9 -2.31348 0.00003 0.00000 -0.00011 -0.00011 -2.31359 Z9 -0.48282 0.00002 0.00000 -0.00023 -0.00023 -0.48305 X10 2.50661 0.00004 0.00000 0.00202 0.00202 2.50863 Y10 -4.06540 -0.00002 0.00000 -0.00006 -0.00006 -4.06546 Z10 0.37949 -0.00001 0.00000 -0.00006 -0.00006 0.37943 X11 1.56219 0.00001 0.00000 0.00104 0.00104 1.56322 Y11 -2.46887 -0.00001 0.00000 -0.00026 -0.00026 -2.46912 Z11 -2.51089 -0.00002 0.00000 -0.00009 -0.00009 -2.51098 X12 2.71651 0.00007 0.00000 0.00100 0.00100 2.71751 Y12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z12 0.50850 -0.00006 0.00000 -0.00020 -0.00020 0.50831 X13 3.47685 0.00000 0.00000 0.00100 0.00100 3.47785 Y13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z13 2.42325 0.00000 0.00000 -0.00017 -0.00017 2.42308 X14 1.85902 0.00003 0.00000 0.00193 0.00193 1.86095 Y14 2.31349 -0.00003 0.00000 0.00011 0.00011 2.31359 Z14 -0.48282 0.00002 0.00000 -0.00023 -0.00023 -0.48305 X15 2.50661 0.00004 0.00000 0.00202 0.00202 2.50863 Y15 4.06540 0.00002 0.00000 0.00006 0.00006 4.06546 Z15 0.37950 -0.00001 0.00000 -0.00007 -0.00007 0.37943 X16 1.56220 0.00001 0.00000 0.00103 0.00103 1.56322 Y16 2.46887 0.00001 0.00000 0.00025 0.00025 2.46912 Z16 -2.51089 -0.00001 0.00000 -0.00009 -0.00009 -2.51098 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.002023 0.001800 NO RMS Displacement 0.000916 0.001200 YES Predicted change in Energy=-3.745255D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CH-LAPTOP-15|Freq|RB3LYP|6-31G|C6H10|MLC107|11-Nov-2009|0||# freq rb3lyp/6-31g geom=connectivity||2_chair_ts_frozen4||0,1|C,-0.9837 52,1.224243,0.255496|H,-1.326443,2.151316,-0.200822|H,-0.82668,1.30647 2,1.328706|C,-1.437513,-0.000001,-0.269088|H,-1.839867,-0.0000027409,- 1.282329|C,-0.983751,-1.224243,0.255499|H,-1.32644,-2.151318,-0.200815 |H,-0.826673,-1.306468,1.328708|C,0.983752,-1.224242,-0.255499|H,1.326 441,-2.151317,0.200815|H,0.826674,-1.306468,-1.328708|C,1.437513,0.,0. 269088|H,1.839868,-0.000001,1.282329|C,0.983751,1.224244,-0.255496|H,1 .326442,2.151317,0.200822|H,0.826679,1.306472,-1.328706||Version=IA32W -G09RevA.02|State=1-A|HF=-234.5054672|RMSD=7.133e-009|RMSF=2.646e-005| 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------- MECHANISM FICTION Job cpu time: 0 days 0 hours 8 minutes 54.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 11 11:15:12 2009.