Entering Link 1 = C:\G09W\l1.exe PID= 2256. 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 02-Nov-2012 ****************************************** %chk=H:\3rdyearlab\Module 3\chair_ts_guess\CHAIR_TS_GUESS2A_321G_1.chk --------------------------------------------------- # freq rb3lyp/6-31g(d) scrf=check geom=connectivity --------------------------------------------------- 1/10=4,30=1,38=1,40=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2,71=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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.41239 -0.00018 0.2777 C -0.97754 1.20635 -0.25641 C -0.97735 -1.20621 -0.25713 H -1.30142 2.12555 0.19964 H -0.82325 1.27891 -1.31701 H -1.3007 -2.12605 0.19796 H -0.8225 -1.27773 -1.31772 H -1.80481 -0.00048 1.27942 C 1.41239 -0.00017 -0.27771 C 0.97736 -1.20621 0.25713 C 0.97754 1.20635 0.25641 H 1.30071 -2.12605 -0.19796 H 0.82251 -1.27773 1.31772 H 1.30141 2.12556 -0.19964 H 0.82325 1.27892 1.31701 H 1.8048 -0.00047 -1.27942 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 -1.412392 -0.000179 0.277704 2 6 0 -0.977542 1.206350 -0.256408 3 6 0 -0.977350 -1.206214 -0.257129 4 1 0 -1.301424 2.125550 0.199639 5 1 0 -0.823247 1.278914 -1.317005 6 1 0 -1.300702 -2.126054 0.197959 7 1 0 -0.822495 -1.277732 -1.317718 8 1 0 -1.804805 -0.000482 1.279421 9 6 0 1.412391 -0.000172 -0.277706 10 6 0 0.977357 -1.206209 0.257129 11 6 0 0.977536 1.206354 0.256409 12 1 0 1.300710 -2.126048 -0.197960 13 1 0 0.822507 -1.277726 1.317720 14 1 0 1.301412 2.125556 -0.199638 15 1 0 0.823245 1.278916 1.317007 16 1 0 1.804800 -0.000473 -1.279424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389274 0.000000 3 C 1.389183 2.412564 0.000000 4 H 2.130054 1.076014 3.378507 0.000000 5 H 2.127503 1.074215 2.706094 1.801570 0.000000 6 H 2.130300 3.378727 1.075996 4.251604 3.757245 7 H 2.127320 2.705750 1.074218 3.756870 2.556646 8 H 1.075837 2.121221 2.121192 2.437075 3.056426 9 C 2.878868 2.677299 2.676905 3.480136 2.777459 10 C 2.676907 3.147347 2.021223 4.036925 3.449045 11 C 2.677299 2.021215 3.147346 2.458008 2.392429 12 H 3.479439 4.037168 2.457469 5.000527 4.166200 13 H 2.776425 3.447998 2.392645 4.164550 4.023269 14 H 3.480135 2.458006 4.036924 2.633283 2.545484 15 H 2.777464 2.392433 3.449046 2.545490 3.106277 16 H 3.574209 3.200689 3.199884 4.044283 2.923162 6 7 8 9 10 6 H 0.000000 7 H 1.801557 0.000000 8 H 2.437568 3.056376 0.000000 9 C 3.479440 2.776419 3.574212 0.000000 10 C 2.457472 2.392640 3.199888 1.389183 0.000000 11 C 4.037168 3.447995 3.200692 1.389274 2.412563 12 H 2.631368 2.545879 4.042884 2.130301 1.075996 13 H 2.545887 3.106697 2.921573 2.127320 1.074219 14 H 5.000527 4.164547 4.044285 2.130054 3.378506 15 H 4.166202 4.023268 2.923169 2.127503 2.706093 16 H 4.042882 2.921564 4.424583 1.075836 2.121192 11 12 13 14 15 11 C 0.000000 12 H 3.378727 0.000000 13 H 2.705747 1.801559 0.000000 14 H 1.076014 4.251604 3.756868 0.000000 15 H 1.074216 3.757243 2.556642 1.801570 0.000000 16 H 2.121221 2.437568 3.056376 2.437075 3.056426 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 -1.412392 -0.000181 0.277704 2 6 0 -0.977543 1.206349 -0.256408 3 6 0 -0.977349 -1.206215 -0.257129 4 1 0 -1.301427 2.125548 0.199639 5 1 0 -0.823249 1.278913 -1.317005 6 1 0 -1.300699 -2.126056 0.197959 7 1 0 -0.822494 -1.277733 -1.317718 8 1 0 -1.804805 -0.000484 1.279421 9 6 0 1.412391 -0.000170 -0.277706 10 6 0 0.977358 -1.206208 0.257129 11 6 0 0.977535 1.206355 0.256409 12 1 0 1.300713 -2.126046 -0.197960 13 1 0 0.822508 -1.277725 1.317720 14 1 0 1.301409 2.125558 -0.199638 15 1 0 0.823243 1.278917 1.317007 16 1 0 1.804800 -0.000471 -1.279424 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5900544 4.0325351 2.4710039 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7415225521 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (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=19757991. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554457991 A.U. after 12 cycles Convg = 0.8433D-08 -V/T = 2.0088 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.02D+02 7.10D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.34D+01 7.75D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.84D-02 7.33D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-04 2.36D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.14D-08 8.02D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.84D-11 1.05D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D-14 2.13D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 65.85 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) (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 -- -10.18064 -10.18062 -10.18062 -10.18061 -10.16428 Alpha occ. eigenvalues -- -10.16428 -0.80941 -0.75413 -0.69862 -0.63361 Alpha occ. eigenvalues -- -0.55679 -0.54558 -0.47458 -0.45427 -0.43563 Alpha occ. eigenvalues -- -0.40542 -0.37429 -0.36270 -0.35923 -0.35151 Alpha occ. eigenvalues -- -0.33793 -0.25129 -0.19868 Alpha virt. eigenvalues -- 0.00326 0.05020 0.11103 0.11487 0.13348 Alpha virt. eigenvalues -- 0.14410 0.15290 0.15851 0.19328 0.19530 Alpha virt. eigenvalues -- 0.20366 0.20555 0.22948 0.31514 0.32009 Alpha virt. eigenvalues -- 0.36221 0.36532 0.50415 0.50721 0.51347 Alpha virt. eigenvalues -- 0.52532 0.57457 0.57520 0.60766 0.63228 Alpha virt. eigenvalues -- 0.63418 0.65711 0.67288 0.73312 0.75321 Alpha virt. eigenvalues -- 0.80028 0.81755 0.82583 0.85345 0.87116 Alpha virt. eigenvalues -- 0.87619 0.88491 0.91304 0.95029 0.95389 Alpha virt. eigenvalues -- 0.96040 0.97170 0.99104 1.07694 1.17167 Alpha virt. eigenvalues -- 1.18963 1.22711 1.23551 1.37989 1.39787 Alpha virt. eigenvalues -- 1.41934 1.54322 1.56216 1.56279 1.73323 Alpha virt. eigenvalues -- 1.74416 1.74808 1.79714 1.81766 1.90181 Alpha virt. eigenvalues -- 1.99412 2.02588 2.04827 2.07378 2.08730 Alpha virt. eigenvalues -- 2.10233 2.24465 2.27045 2.27328 2.27728 Alpha virt. eigenvalues -- 2.30204 2.30968 2.33072 2.50915 2.54283 Alpha virt. eigenvalues -- 2.60284 2.60501 2.77895 2.81355 2.86833 Alpha virt. eigenvalues -- 2.89788 4.17407 4.27055 4.28228 4.41831 Alpha virt. eigenvalues -- 4.42261 4.51018 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.785996 0.566685 0.566787 -0.028274 -0.033443 -0.028256 2 C 0.566685 5.088253 -0.046216 0.362209 0.377045 0.005822 3 C 0.566787 -0.046216 5.088280 0.005822 -0.009271 0.362203 4 H -0.028274 0.362209 0.005822 0.574628 -0.042443 -0.000231 5 H -0.033443 0.377045 -0.009271 -0.042443 0.571739 -0.000096 6 H -0.028256 0.005822 0.362203 -0.000231 -0.000096 0.574591 7 H -0.033457 -0.009275 0.377043 -0.000096 0.005317 -0.042450 8 H 0.379938 -0.054912 -0.054917 -0.007561 0.005996 -0.007556 9 C -0.052386 -0.038279 -0.038290 0.001935 -0.006970 0.001935 10 C -0.038290 -0.023377 0.137137 0.000594 -0.000203 -0.008683 11 C -0.038279 0.137261 -0.023377 -0.008675 -0.020600 0.000594 12 H 0.001935 0.000594 -0.008683 -0.000002 -0.000044 -0.000774 13 H -0.006975 -0.000203 -0.020595 -0.000044 0.000080 -0.002022 14 H 0.001935 -0.008675 0.000594 -0.000765 -0.002028 -0.000002 15 H -0.006969 -0.020600 -0.000203 -0.002028 0.002255 -0.000044 16 H -0.000372 -0.001112 -0.001122 -0.000045 0.001544 -0.000045 7 8 9 10 11 12 1 C -0.033457 0.379938 -0.052386 -0.038290 -0.038279 0.001935 2 C -0.009275 -0.054912 -0.038279 -0.023377 0.137261 0.000594 3 C 0.377043 -0.054917 -0.038290 0.137137 -0.023377 -0.008683 4 H -0.000096 -0.007561 0.001935 0.000594 -0.008675 -0.000002 5 H 0.005317 0.005996 -0.006970 -0.000203 -0.020600 -0.000044 6 H -0.042450 -0.007556 0.001935 -0.008683 0.000594 -0.000774 7 H 0.571760 0.005998 -0.006975 -0.020595 -0.000203 -0.002023 8 H 0.005998 0.617824 -0.000372 -0.001122 -0.001112 -0.000045 9 C -0.006975 -0.000372 4.785996 0.566787 0.566685 -0.028256 10 C -0.020595 -0.001122 0.566787 5.088280 -0.046216 0.362203 11 C -0.000203 -0.001112 0.566685 -0.046216 5.088253 0.005822 12 H -0.002023 -0.000045 -0.028256 0.362203 0.005822 0.574591 13 H 0.002256 0.001551 -0.033457 0.377043 -0.009275 -0.042450 14 H -0.000044 -0.000045 -0.028274 0.005822 0.362209 -0.000231 15 H 0.000080 0.001544 -0.033443 -0.009271 0.377045 -0.000096 16 H 0.001551 0.000027 0.379938 -0.054917 -0.054912 -0.007556 13 14 15 16 1 C -0.006975 0.001935 -0.006969 -0.000372 2 C -0.000203 -0.008675 -0.020600 -0.001112 3 C -0.020595 0.000594 -0.000203 -0.001122 4 H -0.000044 -0.000765 -0.002028 -0.000045 5 H 0.000080 -0.002028 0.002255 0.001544 6 H -0.002022 -0.000002 -0.000044 -0.000045 7 H 0.002256 -0.000044 0.000080 0.001551 8 H 0.001551 -0.000045 0.001544 0.000027 9 C -0.033457 -0.028274 -0.033443 0.379938 10 C 0.377043 0.005822 -0.009271 -0.054917 11 C -0.009275 0.362209 0.377045 -0.054912 12 H -0.042450 -0.000231 -0.000096 -0.007556 13 H 0.571760 -0.000096 0.005317 0.005998 14 H -0.000096 0.574628 -0.042443 -0.007561 15 H 0.005317 -0.042443 0.571739 0.005996 16 H 0.005998 -0.007561 0.005996 0.617824 Mulliken atomic charges: 1 1 C -0.036574 2 C -0.335220 3 C -0.335194 4 H 0.144977 5 H 0.151121 6 H 0.145016 7 H 0.151113 8 H 0.114761 9 C -0.036574 10 C -0.335194 11 C -0.335220 12 H 0.145016 13 H 0.151113 14 H 0.144977 15 H 0.151121 16 H 0.114761 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078187 2 C -0.039122 3 C -0.039065 9 C 0.078187 10 C -0.039065 11 C -0.039122 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.176376 2 C 0.104778 3 C 0.104761 4 H 0.001542 5 H -0.022379 6 H 0.001635 7 H -0.022389 8 H 0.008429 9 C -0.176377 10 C 0.104761 11 C 0.104779 12 H 0.001635 13 H -0.022389 14 H 0.001542 15 H -0.022379 16 H 0.008429 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.167948 2 C 0.083941 3 C 0.084006 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.167948 10 C 0.084007 11 C 0.083942 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 567.6954 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0011 Z= 0.0000 Tot= 0.0011 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1971 YY= -35.4635 ZZ= -36.1374 XY= 0.0000 XZ= -1.7083 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2644 YY= 2.4691 ZZ= 1.7953 XY= 0.0000 XZ= -1.7083 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0120 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0019 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0028 YYZ= 0.0000 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.8016 YYYY= -312.4727 ZZZZ= -90.7483 XXXY= -0.0002 XXXZ= -10.3816 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.5182 ZZZY= 0.0000 XXYY= -110.9548 XXZZ= -72.9892 YYZZ= -69.1465 XXYZ= 0.0000 YYXZ= -3.5299 ZZXY= 0.0000 N-N= 2.317415225521D+02 E-N=-1.005878420784D+03 KE= 2.325124367589D+02 Exact polarizability: 70.001 0.000 75.286 -5.132 0.000 52.273 Approx polarizability: 123.906 0.000 121.038 -11.583 0.000 77.534 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 --- -584.0116 -142.9464 -110.9205 -78.2927 -0.0007 0.0006 Low frequencies --- 0.0006 87.7209 259.8887 ****** 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 -- -584.0116 87.7208 259.7430 Red. masses -- 10.2728 2.0624 8.4831 Frc consts -- 2.0643 0.0094 0.3372 IR Inten -- 0.0600 0.9109 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.00 -0.06 0.00 0.13 0.00 -0.01 2 6 0.45 0.04 0.09 -0.04 0.02 0.14 0.39 0.00 0.09 3 6 -0.45 0.04 -0.09 0.04 0.02 -0.14 0.39 0.00 0.09 4 1 0.10 -0.03 0.00 -0.01 -0.06 0.33 0.22 -0.03 0.04 5 1 -0.16 0.04 -0.02 -0.17 0.21 0.14 0.13 0.05 0.04 6 1 -0.10 -0.03 0.00 0.01 -0.06 -0.33 0.22 0.03 0.04 7 1 0.16 0.04 0.02 0.17 0.21 -0.14 0.13 -0.05 0.04 8 1 0.00 -0.03 0.00 0.00 -0.21 0.00 0.13 0.00 -0.01 9 6 0.00 -0.07 0.00 0.00 -0.06 0.00 -0.13 0.00 0.01 10 6 0.45 0.04 0.09 -0.04 0.02 0.14 -0.39 0.00 -0.09 11 6 -0.45 0.04 -0.09 0.04 0.02 -0.14 -0.39 0.00 -0.09 12 1 0.10 -0.03 0.00 -0.01 -0.06 0.33 -0.22 0.03 -0.04 13 1 -0.16 0.04 -0.02 -0.17 0.21 0.14 -0.13 -0.05 -0.04 14 1 -0.10 -0.03 0.00 0.01 -0.06 -0.33 -0.22 -0.03 -0.04 15 1 0.16 0.04 0.02 0.17 0.21 -0.14 -0.13 0.05 -0.04 16 1 0.00 -0.03 0.00 0.00 -0.21 0.00 -0.13 0.00 0.01 4 5 6 A A A Frequencies -- 316.8263 374.5592 396.6512 Red. masses -- 1.7625 4.1910 1.6829 Frc consts -- 0.1042 0.3464 0.1560 IR Inten -- 1.4930 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.13 0.00 0.12 0.00 0.01 0.00 0.11 2 6 -0.04 -0.04 -0.05 -0.19 0.16 -0.04 0.01 -0.08 -0.05 3 6 -0.04 0.04 -0.05 0.19 0.17 0.04 0.01 0.08 -0.05 4 1 0.05 0.02 -0.14 -0.14 0.13 0.06 0.07 0.05 -0.28 5 1 -0.20 -0.22 -0.09 -0.27 0.24 -0.05 0.03 -0.35 -0.07 6 1 0.05 -0.02 -0.14 0.14 0.13 -0.06 0.07 -0.05 -0.28 7 1 -0.20 0.22 -0.09 0.27 0.24 0.05 0.03 0.35 -0.07 8 1 0.41 0.00 0.26 0.00 0.11 0.00 0.13 0.00 0.15 9 6 0.07 0.00 0.13 0.00 -0.12 0.00 -0.01 0.00 -0.11 10 6 -0.04 -0.04 -0.05 0.19 -0.17 0.04 -0.01 0.08 0.05 11 6 -0.04 0.04 -0.05 -0.19 -0.16 -0.04 -0.01 -0.08 0.05 12 1 0.05 0.02 -0.14 0.14 -0.13 -0.06 -0.07 -0.05 0.28 13 1 -0.20 -0.22 -0.09 0.27 -0.24 0.05 -0.03 0.35 0.07 14 1 0.05 -0.02 -0.14 -0.14 -0.13 0.06 -0.07 0.05 0.28 15 1 -0.20 0.22 -0.09 -0.27 -0.24 -0.05 -0.03 -0.35 0.07 16 1 0.41 0.00 0.26 0.00 -0.11 0.00 -0.13 0.00 -0.15 7 8 9 A A A Frequencies -- 414.0202 484.2082 716.7742 Red. masses -- 1.4175 2.2327 1.5297 Frc consts -- 0.1432 0.3084 0.4631 IR Inten -- 0.5686 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 -0.05 0.20 0.00 -0.02 -0.14 0.00 -0.05 2 6 -0.04 0.06 0.00 -0.02 0.04 -0.07 0.01 -0.03 -0.01 3 6 -0.04 -0.06 0.00 -0.02 -0.04 -0.07 0.01 0.03 -0.01 4 1 0.02 -0.04 0.25 0.00 -0.01 0.04 0.31 -0.01 0.15 5 1 -0.19 0.28 0.00 -0.09 0.11 -0.08 -0.13 0.05 -0.03 6 1 0.02 0.04 0.25 0.00 0.01 0.04 0.31 0.01 0.15 7 1 -0.19 -0.28 -0.01 -0.09 -0.11 -0.08 -0.13 -0.05 -0.03 8 1 0.35 0.00 0.06 0.60 0.00 0.14 0.41 0.00 0.16 9 6 0.07 0.00 -0.05 -0.20 0.00 0.02 0.14 0.00 0.05 10 6 -0.04 0.06 0.00 0.02 -0.04 0.07 -0.01 0.03 0.01 11 6 -0.04 -0.06 0.00 0.02 0.04 0.07 -0.01 -0.03 0.01 12 1 0.02 -0.04 0.25 0.00 0.01 -0.04 -0.31 0.01 -0.15 13 1 -0.19 0.28 -0.01 0.09 -0.11 0.08 0.13 -0.05 0.03 14 1 0.02 0.04 0.25 0.00 -0.01 -0.04 -0.31 -0.01 -0.15 15 1 -0.19 -0.28 0.00 0.09 0.11 0.08 0.13 0.05 0.03 16 1 0.35 0.00 0.06 -0.60 0.00 -0.14 -0.41 0.00 -0.16 10 11 12 A A A Frequencies -- 741.1685 767.5293 812.8242 Red. masses -- 1.9200 1.1540 1.0815 Frc consts -- 0.6214 0.4005 0.4210 IR Inten -- 123.8896 0.0006 28.0395 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 0.03 0.00 -0.02 0.00 0.00 -0.03 0.00 2 6 -0.05 0.03 0.00 0.02 -0.03 -0.04 0.00 0.03 0.02 3 6 -0.05 -0.03 0.00 -0.02 -0.03 0.04 0.00 0.03 -0.02 4 1 -0.37 -0.03 -0.10 0.21 -0.11 0.25 -0.43 -0.01 -0.19 5 1 0.10 -0.02 0.02 -0.29 0.19 -0.07 -0.11 -0.09 -0.01 6 1 -0.37 0.03 -0.10 -0.21 -0.11 -0.25 0.43 -0.01 0.19 7 1 0.10 0.01 0.02 0.29 0.19 0.07 0.11 -0.09 0.01 8 1 -0.34 0.00 -0.17 0.00 0.06 0.00 0.00 -0.13 0.00 9 6 0.18 0.00 0.03 0.00 0.02 0.00 0.00 -0.03 0.00 10 6 -0.05 0.03 0.00 -0.02 0.03 0.04 0.00 0.03 0.02 11 6 -0.05 -0.03 0.00 0.02 0.03 -0.04 0.00 0.03 -0.02 12 1 -0.37 -0.03 -0.10 -0.21 0.11 -0.25 -0.43 -0.01 -0.19 13 1 0.10 -0.01 0.02 0.29 -0.19 0.07 -0.11 -0.09 -0.01 14 1 -0.37 0.03 -0.10 0.21 0.11 0.25 0.43 -0.01 0.19 15 1 0.10 0.02 0.02 -0.29 -0.19 -0.07 0.11 -0.09 0.01 16 1 -0.34 0.00 -0.17 0.00 -0.06 0.00 0.00 -0.13 0.00 13 14 15 A A A Frequencies -- 892.8409 945.0555 946.8445 Red. masses -- 1.2710 1.2673 1.0514 Frc consts -- 0.5969 0.6669 0.5554 IR Inten -- 0.0121 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.07 0.00 0.03 0.00 0.00 0.00 2 6 -0.01 0.01 0.08 -0.03 -0.04 -0.02 0.01 -0.01 -0.03 3 6 0.01 0.01 -0.08 -0.03 0.04 -0.02 -0.01 -0.01 0.03 4 1 0.14 0.18 -0.17 0.37 0.00 0.17 -0.25 -0.16 0.10 5 1 0.22 -0.28 0.09 0.16 0.06 0.02 0.22 0.25 0.02 6 1 -0.14 0.18 0.17 0.37 0.00 0.17 0.25 -0.16 -0.10 7 1 -0.22 -0.28 -0.09 0.16 -0.06 0.02 -0.22 0.25 -0.02 8 1 0.00 -0.22 0.00 -0.29 0.00 -0.12 0.00 0.27 0.00 9 6 0.00 0.02 0.00 -0.07 0.00 -0.03 0.00 0.00 0.00 10 6 -0.01 0.01 0.08 0.03 0.04 0.02 -0.01 0.01 0.03 11 6 0.01 0.01 -0.08 0.03 -0.04 0.02 0.01 0.01 -0.03 12 1 0.14 0.18 -0.17 -0.37 0.00 -0.17 0.25 0.16 -0.10 13 1 0.22 -0.28 0.09 -0.16 -0.06 -0.02 -0.22 -0.25 -0.02 14 1 -0.14 0.18 0.17 -0.37 0.00 -0.17 -0.25 0.16 0.10 15 1 -0.22 -0.28 -0.09 -0.16 0.06 -0.02 0.22 -0.25 0.02 16 1 0.00 -0.22 0.00 0.29 0.00 0.12 0.00 -0.27 0.00 16 17 18 A A A Frequencies -- 949.6969 987.5248 1015.7366 Red. masses -- 1.1523 1.0318 1.4620 Frc consts -- 0.6124 0.5929 0.8887 IR Inten -- 18.7209 1.3780 0.8638 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.05 0.00 0.00 0.00 -0.02 0.00 -0.03 2 6 0.00 -0.03 -0.03 0.01 -0.01 0.02 0.05 -0.08 0.01 3 6 0.00 0.03 -0.03 -0.01 -0.01 -0.02 0.05 0.08 0.01 4 1 0.22 -0.04 0.16 -0.19 -0.10 0.05 -0.34 -0.25 0.08 5 1 -0.23 0.05 -0.06 0.40 0.15 0.09 -0.22 0.03 -0.02 6 1 0.22 0.04 0.16 0.19 -0.10 -0.05 -0.34 0.25 0.08 7 1 -0.24 -0.05 -0.06 -0.40 0.15 -0.09 -0.22 -0.03 -0.02 8 1 -0.45 0.00 -0.14 0.00 0.15 0.00 0.06 0.00 0.00 9 6 0.03 0.00 0.05 0.00 0.00 0.00 -0.02 0.00 -0.03 10 6 0.00 -0.03 -0.03 0.01 -0.01 0.02 0.05 -0.08 0.01 11 6 0.00 0.03 -0.03 -0.01 -0.01 -0.02 0.05 0.08 0.01 12 1 0.22 -0.04 0.16 -0.19 -0.10 0.05 -0.34 -0.25 0.08 13 1 -0.24 0.05 -0.06 0.40 0.15 0.09 -0.22 0.03 -0.02 14 1 0.22 0.04 0.16 0.19 -0.10 -0.05 -0.34 0.25 0.08 15 1 -0.23 -0.05 -0.06 -0.40 0.15 -0.09 -0.22 -0.03 -0.02 16 1 -0.45 0.00 -0.14 0.00 0.15 0.00 0.06 0.00 0.00 19 20 21 A A A Frequencies -- 1022.6422 1051.3292 1089.5527 Red. masses -- 1.4325 1.2320 1.2644 Frc consts -- 0.8827 0.8023 0.8844 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 -0.02 2 6 0.02 -0.09 -0.03 -0.07 -0.02 -0.02 -0.01 -0.07 0.02 3 6 0.02 0.09 -0.03 0.06 -0.02 0.02 -0.01 0.07 0.02 4 1 -0.16 -0.25 0.16 0.35 0.07 0.09 -0.17 -0.16 0.09 5 1 -0.32 0.07 -0.07 0.33 0.05 0.05 0.37 0.04 0.10 6 1 -0.16 0.25 0.16 -0.35 0.07 -0.09 -0.17 0.16 0.09 7 1 -0.32 -0.07 -0.07 -0.33 0.05 -0.05 0.37 -0.04 0.10 8 1 -0.17 0.00 -0.08 0.00 0.03 0.00 0.25 0.00 0.07 9 6 -0.02 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.02 10 6 -0.02 0.09 0.03 0.06 0.02 0.02 0.01 0.07 -0.02 11 6 -0.02 -0.09 0.03 -0.07 0.02 -0.02 0.01 -0.07 -0.02 12 1 0.16 0.25 -0.16 -0.35 -0.07 -0.09 0.17 0.16 -0.09 13 1 0.32 -0.07 0.07 -0.33 -0.05 -0.05 -0.37 -0.04 -0.10 14 1 0.16 -0.25 -0.16 0.35 -0.07 0.09 0.17 -0.16 -0.09 15 1 0.32 0.07 0.07 0.33 -0.05 0.05 -0.37 0.04 -0.10 16 1 0.17 0.00 0.08 0.00 -0.03 0.00 -0.25 0.00 -0.07 22 23 24 A A A Frequencies -- 1107.0063 1265.2958 1282.2012 Red. masses -- 1.5470 1.2970 2.1146 Frc consts -- 1.1170 1.2234 2.0483 IR Inten -- 0.6775 0.3786 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.00 0.06 0.00 -0.08 0.00 0.16 2 6 0.05 0.09 0.03 0.00 -0.04 0.06 0.03 0.03 -0.08 3 6 0.05 -0.09 0.03 0.00 -0.04 -0.06 0.03 -0.03 -0.09 4 1 -0.08 0.17 -0.20 -0.06 -0.04 0.03 -0.08 -0.02 -0.03 5 1 -0.37 -0.13 -0.06 -0.12 -0.20 0.03 0.13 0.42 -0.05 6 1 -0.08 -0.17 -0.20 0.06 -0.04 -0.03 -0.08 0.02 -0.03 7 1 -0.37 0.13 -0.06 0.12 -0.20 -0.03 0.13 -0.43 -0.05 8 1 -0.07 0.00 -0.03 0.00 0.60 0.00 -0.05 0.00 0.18 9 6 -0.02 0.00 -0.02 0.00 0.06 0.00 0.08 0.00 -0.16 10 6 0.05 0.09 0.03 0.00 -0.04 0.06 -0.03 -0.03 0.09 11 6 0.05 -0.09 0.03 0.00 -0.04 -0.06 -0.03 0.03 0.08 12 1 -0.08 0.17 -0.20 -0.06 -0.04 0.03 0.08 0.02 0.03 13 1 -0.37 -0.13 -0.06 -0.12 -0.20 0.03 -0.13 -0.43 0.05 14 1 -0.08 -0.17 -0.20 0.06 -0.04 -0.03 0.08 -0.02 0.03 15 1 -0.37 0.13 -0.06 0.12 -0.20 -0.03 -0.13 0.42 0.05 16 1 -0.07 0.00 -0.03 0.00 0.60 0.00 0.05 0.00 -0.18 25 26 27 A A A Frequencies -- 1293.0425 1312.0264 1434.1865 Red. masses -- 1.1925 2.0904 1.3168 Frc consts -- 1.1747 2.1201 1.5958 IR Inten -- 0.0000 2.6066 1.6450 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.08 0.00 0.15 0.00 0.11 0.00 2 6 -0.02 -0.03 0.05 0.05 0.05 -0.07 0.02 -0.01 -0.02 3 6 0.02 -0.03 -0.05 0.05 -0.05 -0.07 -0.02 -0.01 0.02 4 1 0.04 0.00 0.03 -0.16 0.00 -0.09 -0.10 -0.21 0.28 5 1 -0.08 -0.19 0.03 0.07 0.41 -0.05 0.03 -0.24 -0.02 6 1 -0.04 0.00 -0.03 -0.16 0.00 -0.09 0.10 -0.21 -0.28 7 1 0.08 -0.19 -0.03 0.07 -0.41 -0.05 -0.03 -0.24 0.02 8 1 0.00 0.63 0.00 -0.05 0.00 0.18 0.00 -0.32 0.00 9 6 0.00 -0.03 0.00 -0.08 0.00 0.15 0.00 0.11 0.00 10 6 0.02 0.03 -0.05 0.05 0.05 -0.07 0.02 -0.01 -0.02 11 6 -0.02 0.03 0.05 0.05 -0.05 -0.07 -0.02 -0.01 0.02 12 1 -0.04 0.00 -0.03 -0.16 0.00 -0.09 -0.10 -0.21 0.28 13 1 0.08 0.19 -0.03 0.07 0.41 -0.05 0.03 -0.24 -0.02 14 1 0.04 0.00 0.03 -0.16 0.00 -0.09 0.10 -0.21 -0.28 15 1 -0.08 0.19 0.03 0.07 -0.41 -0.05 -0.03 -0.24 0.02 16 1 0.00 -0.63 0.00 -0.05 0.00 0.18 0.00 -0.32 0.00 28 29 30 A A A Frequencies -- 1456.8073 1540.7183 1540.8561 Red. masses -- 1.1606 1.3268 1.3641 Frc consts -- 1.4512 1.8557 1.9082 IR Inten -- 0.0000 0.0000 6.2835 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.00 -0.03 0.00 0.03 0.04 0.00 -0.03 2 6 0.01 -0.01 0.02 0.02 0.07 -0.04 -0.02 -0.07 0.04 3 6 -0.01 -0.01 -0.02 0.02 -0.07 -0.04 -0.02 0.07 0.04 4 1 0.06 0.19 -0.31 -0.06 -0.15 0.33 0.08 0.15 -0.32 5 1 -0.08 0.30 0.02 0.08 -0.31 -0.05 -0.08 0.31 0.05 6 1 -0.06 0.19 0.31 -0.06 0.15 0.33 0.08 -0.15 -0.32 7 1 0.08 0.30 -0.02 0.08 0.31 -0.05 -0.08 -0.31 0.05 8 1 0.00 0.17 0.00 -0.02 0.00 0.05 0.01 0.00 -0.05 9 6 0.00 0.08 0.00 0.03 0.00 -0.03 0.04 0.00 -0.03 10 6 -0.01 0.01 -0.02 -0.02 -0.07 0.04 -0.02 -0.07 0.04 11 6 0.01 0.01 0.02 -0.02 0.07 0.04 -0.02 0.07 0.04 12 1 -0.06 -0.19 0.31 0.06 0.15 -0.33 0.08 0.15 -0.33 13 1 0.08 -0.30 -0.02 -0.08 0.31 0.05 -0.08 0.31 0.05 14 1 0.06 -0.19 -0.31 0.06 -0.15 -0.33 0.08 -0.15 -0.33 15 1 -0.08 -0.30 0.02 -0.08 -0.31 0.05 -0.08 -0.31 0.05 16 1 0.00 -0.17 0.00 0.02 0.00 -0.05 0.01 0.00 -0.05 31 32 33 A A A Frequencies -- 1570.1728 1654.3080 3257.4032 Red. masses -- 2.2287 4.3638 1.0584 Frc consts -- 3.2375 7.0363 6.6166 IR Inten -- 0.0032 0.0000 0.0412 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.17 0.00 0.00 -0.30 0.00 0.00 0.00 0.00 2 6 0.01 -0.10 0.04 0.04 0.16 -0.05 0.00 0.03 -0.02 3 6 -0.01 -0.11 -0.04 -0.04 0.16 0.05 0.00 0.03 0.01 4 1 -0.03 0.03 -0.26 -0.03 0.04 0.18 0.11 -0.33 -0.17 5 1 -0.12 0.32 0.05 0.04 -0.27 -0.09 -0.06 -0.02 0.34 6 1 0.03 0.03 0.26 0.03 0.04 -0.18 -0.10 -0.30 0.16 7 1 0.12 0.32 -0.05 -0.04 -0.28 0.09 0.05 -0.01 -0.31 8 1 0.00 -0.27 0.00 0.00 0.33 0.00 0.00 0.00 0.01 9 6 0.00 0.17 0.00 0.00 0.30 0.00 0.00 0.00 0.00 10 6 0.01 -0.11 0.04 -0.04 -0.16 0.05 0.00 -0.03 0.01 11 6 -0.01 -0.10 -0.04 0.04 -0.16 -0.05 0.00 -0.03 -0.02 12 1 -0.03 0.03 -0.26 0.03 -0.04 -0.18 -0.10 0.30 0.16 13 1 -0.12 0.32 0.05 -0.04 0.28 0.09 0.05 0.01 -0.31 14 1 0.03 0.03 0.26 -0.03 -0.04 0.18 0.11 0.33 -0.17 15 1 0.12 0.32 -0.05 0.04 0.27 -0.09 -0.06 0.02 0.34 16 1 0.00 -0.27 0.00 0.00 -0.33 0.00 0.00 0.00 0.01 34 35 36 A A A Frequencies -- 3258.5318 3261.0923 3262.0919 Red. masses -- 1.0579 1.0569 1.0579 Frc consts -- 6.6180 6.6223 6.6327 IR Inten -- 18.0330 44.6987 0.1201 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 0.00 -0.03 0.01 0.00 0.03 -0.02 0.00 0.03 -0.01 3 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 -0.03 -0.01 4 1 -0.11 0.31 0.16 0.12 -0.33 -0.17 0.10 -0.30 -0.15 5 1 0.05 0.01 -0.28 -0.06 -0.02 0.35 -0.05 -0.01 0.28 6 1 -0.12 -0.34 0.17 -0.10 -0.29 0.15 0.12 0.33 -0.17 7 1 0.05 -0.01 -0.31 0.05 -0.01 -0.32 -0.05 0.01 0.31 8 1 0.06 0.00 -0.16 0.00 0.00 0.01 -0.07 0.00 0.19 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 10 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.03 0.01 11 6 0.00 0.03 0.01 0.00 0.03 0.02 0.00 0.03 0.01 12 1 -0.12 0.34 0.17 0.10 -0.29 -0.15 -0.12 0.33 0.17 13 1 0.05 0.01 -0.31 -0.05 -0.01 0.32 0.05 0.01 -0.31 14 1 -0.11 -0.31 0.16 -0.12 -0.33 0.17 -0.10 -0.30 0.15 15 1 0.05 -0.01 -0.28 0.06 -0.02 -0.35 0.05 -0.01 -0.28 16 1 0.06 0.00 -0.16 0.00 0.00 -0.01 0.07 0.00 -0.19 37 38 39 A A A Frequencies -- 3282.1493 3282.8383 3337.9835 Red. masses -- 1.0897 1.0889 1.1162 Frc consts -- 6.9164 6.9140 7.3273 IR Inten -- 20.6005 0.0002 7.4998 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 0.00 0.01 0.00 0.01 -0.01 0.01 -0.02 -0.04 3 6 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.01 -0.02 0.04 4 1 -0.01 0.02 0.01 0.01 -0.04 -0.02 -0.10 0.29 0.14 5 1 0.03 0.01 -0.16 -0.03 -0.01 0.17 -0.06 -0.03 0.37 6 1 -0.01 -0.02 0.01 0.01 0.04 -0.02 0.10 0.29 -0.14 7 1 0.03 -0.01 -0.16 -0.03 0.01 0.17 0.06 -0.02 -0.36 8 1 -0.25 0.00 0.62 0.24 0.00 -0.61 0.00 0.00 0.00 9 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 10 6 0.00 0.00 0.01 0.00 -0.01 0.01 0.01 -0.02 -0.04 11 6 0.00 0.00 0.01 0.00 0.01 0.01 -0.01 -0.02 0.04 12 1 0.00 0.02 0.01 -0.01 0.04 0.02 -0.10 0.29 0.14 13 1 0.03 0.01 -0.16 0.03 0.01 -0.17 -0.06 -0.02 0.36 14 1 0.00 -0.02 0.01 -0.01 -0.04 0.02 0.10 0.29 -0.14 15 1 0.03 -0.01 -0.16 0.03 -0.01 -0.17 0.06 -0.03 -0.37 16 1 -0.25 0.00 0.62 -0.24 0.00 0.61 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3340.9599 3341.1746 3342.9541 Red. masses -- 1.1154 1.1148 1.1131 Frc consts -- 7.3352 7.3322 7.3291 IR Inten -- 0.0018 0.0137 52.2610 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 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 4 1 -0.09 0.28 0.14 -0.10 0.29 0.14 0.09 -0.27 -0.13 5 1 -0.06 -0.03 0.35 -0.06 -0.03 0.37 0.05 0.03 -0.35 6 1 -0.10 -0.29 0.14 0.10 0.28 -0.14 0.10 0.28 -0.14 7 1 -0.06 0.03 0.36 0.05 -0.02 -0.36 0.06 -0.03 -0.37 8 1 -0.05 0.00 0.13 0.00 0.00 0.00 0.06 0.00 -0.14 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 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 12 1 0.10 -0.29 -0.14 0.10 -0.28 -0.13 0.10 -0.28 -0.14 13 1 0.06 0.03 -0.36 0.05 0.02 -0.36 0.06 0.03 -0.36 14 1 0.09 0.28 -0.13 -0.10 -0.29 0.14 0.09 0.27 -0.13 15 1 0.06 -0.03 -0.35 -0.06 0.03 0.37 0.05 -0.03 -0.35 16 1 0.05 0.00 -0.13 0.00 0.00 0.00 0.06 0.00 -0.14 ------------------- - 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 6 and mass 12.00000 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 -- 393.18515 447.54507 730.36760 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) 0.22029 0.19353 0.11859 Rotational constants (GHZ): 4.59005 4.03254 2.47100 1 imaginary frequencies ignored. Zero-point vibrational energy 375011.6 (Joules/Mol) 89.62993 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 126.21 373.71 455.84 538.91 570.69 (Kelvin) 595.68 696.67 1031.28 1066.37 1104.30 1169.47 1284.60 1359.72 1362.30 1366.40 1420.83 1461.42 1471.35 1512.63 1567.62 1592.73 1820.48 1844.80 1860.40 1887.71 2063.47 2096.02 2216.75 2216.95 2259.13 2380.18 4686.67 4688.29 4691.98 4693.42 4722.27 4723.27 4802.61 4806.89 4807.20 4809.76 Zero-point correction= 0.142834 (Hartree/Particle) Thermal correction to Energy= 0.149296 Thermal correction to Enthalpy= 0.150240 Thermal correction to Gibbs Free Energy= 0.113201 Sum of electronic and zero-point Energies= -234.411624 Sum of electronic and thermal Energies= -234.405162 Sum of electronic and thermal Enthalpies= -234.404218 Sum of electronic and thermal Free Energies= -234.441257 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 93.685 24.767 77.956 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 91.907 18.805 12.471 Vibration 1 0.601 1.958 3.710 Vibration 2 0.668 1.746 1.664 Vibration 3 0.704 1.641 1.326 Vibration 4 0.746 1.524 1.061 Vibration 5 0.763 1.477 0.975 Vibration 6 0.778 1.440 0.913 Vibration 7 0.840 1.285 0.699 Q Log10(Q) Ln(Q) Total Bot 0.853536D-52 -52.068778 -119.892792 Total V=0 0.426912D+14 13.630338 31.385014 Vib (Bot) 0.227557D-64 -64.642910 -148.845800 Vib (Bot) 1 0.234478D+01 0.370101 0.852190 Vib (Bot) 2 0.747879D+00 -0.126169 -0.290514 Vib (Bot) 3 0.594451D+00 -0.225884 -0.520117 Vib (Bot) 4 0.484544D+00 -0.314667 -0.724548 Vib (Bot) 5 0.450452D+00 -0.346352 -0.797505 Vib (Bot) 6 0.426039D+00 -0.370551 -0.853225 Vib (Bot) 7 0.344153D+00 -0.463248 -1.066668 Vib (V=0) 0.113817D+02 1.056207 2.432006 Vib (V=0) 1 0.289749D+01 0.462022 1.063846 Vib (V=0) 2 0.139962D+01 0.146011 0.336203 Vib (V=0) 3 0.127677D+01 0.106113 0.244334 Vib (V=0) 4 0.119626D+01 0.077827 0.179203 Vib (V=0) 5 0.117298D+01 0.069292 0.159550 Vib (V=0) 6 0.115689D+01 0.063293 0.145738 Vib (V=0) 7 0.110699D+01 0.044145 0.101648 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128332D+06 5.108334 11.762374 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009102409 0.000027402 -0.004178463 2 6 0.005861963 0.002125797 0.004217497 3 6 0.005866935 -0.002150435 0.004203835 4 1 -0.003720857 0.008008836 0.002733669 5 1 0.000687528 0.001036058 -0.009252942 6 1 -0.003758414 -0.008000320 0.002741900 7 1 0.000701777 -0.001041648 -0.009250567 8 1 -0.002562539 -0.000005710 0.009848734 9 6 0.009102312 0.000027404 0.004179097 10 6 -0.005867145 -0.002150425 -0.004203066 11 6 -0.005861749 0.002125786 -0.004217529 12 1 0.003758606 -0.008000356 -0.002741848 13 1 -0.000701807 -0.001041708 0.009249703 14 1 0.003720844 0.008008950 -0.002733664 15 1 -0.000687649 0.001035984 0.009252739 16 1 0.002562605 -0.000005616 -0.009849096 ------------------------------------------------------------------- Cartesian Forces: Max 0.009849096 RMS 0.005254683 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 --- -0.14748 0.00060 0.00617 0.00940 0.00941 Eigenvalues --- 0.01583 0.01762 0.02063 0.02686 0.03067 Eigenvalues --- 0.03400 0.03881 0.04059 0.04631 0.04641 Eigenvalues --- 0.05869 0.06216 0.07613 0.08381 0.08451 Eigenvalues --- 0.08698 0.12990 0.14903 0.15108 0.16163 Eigenvalues --- 0.16364 0.18420 0.20925 0.29335 0.32589 Eigenvalues --- 0.44774 0.51829 0.66277 0.69801 0.87582 Eigenvalues --- 0.96946 0.97942 0.98356 1.11859 1.18131 Eigenvalues --- 1.19401 1.30585 Eigenvalue 1 is -1.47D-01 should be greater than 0.000000 Eigenvector: X2 X11 X10 X3 Z3 1 0.48219 -0.48219 0.48217 -0.48217 -0.09183 Z10 Z2 Z11 Y1 Y9 1 0.09183 0.09149 -0.09149 -0.06793 -0.06793 Angle between quadratic step and forces= 41.76 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000114 0.000000 -0.000015 -0.000511 0.000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.66903 -0.00910 0.00000 -0.03129 -0.03155 -2.70058 Y1 -0.00034 0.00003 0.00000 0.00158 0.00169 0.00135 Z1 0.52478 -0.00418 0.00000 -0.01298 -0.01436 0.51043 X2 -1.84729 0.00586 0.00000 0.05548 0.05571 -1.79157 Y2 2.27967 0.00213 0.00000 0.02250 0.02261 2.30228 Z2 -0.48454 0.00422 0.00000 0.01874 0.01783 -0.46671 X3 -1.84692 0.00587 0.00000 0.05358 0.05382 -1.79311 Y3 -2.27941 -0.00215 0.00000 -0.02345 -0.02333 -2.30275 Z3 -0.48590 0.00420 0.00000 0.02573 0.02482 -0.46109 X4 -2.45933 -0.00372 0.00000 -0.02028 -0.02047 -2.47981 Y4 4.01671 0.00801 0.00000 0.03497 0.03509 4.05179 Z4 0.37726 0.00273 0.00000 -0.00057 -0.00184 0.37542 X5 -1.55571 0.00069 0.00000 -0.00195 -0.00067 -1.55639 Y5 2.41680 0.00104 0.00000 0.03899 0.03910 2.45590 Z5 -2.48878 -0.00925 0.00000 -0.01498 -0.01578 -2.50456 X6 -2.45797 -0.00376 0.00000 -0.02224 -0.02244 -2.48041 Y6 -4.01766 -0.00800 0.00000 -0.03133 -0.03122 -4.04888 Z6 0.37409 0.00274 0.00000 0.01585 0.01458 0.38867 X7 -1.55429 0.00070 0.00000 -0.01011 -0.00883 -1.56312 Y7 -2.41456 -0.00104 0.00000 -0.04932 -0.04920 -2.46377 Z7 -2.49013 -0.00925 0.00000 -0.00830 -0.00910 -2.49923 X8 -3.41059 -0.00256 0.00000 -0.01511 -0.01636 -3.42695 Y8 -0.00091 -0.00001 0.00000 0.00515 0.00526 0.00435 Z8 2.41776 0.00985 0.00000 0.02189 0.02014 2.43790 X9 2.66903 0.00910 0.00000 0.03129 0.03155 2.70058 Y9 -0.00033 0.00003 0.00000 0.00158 0.00169 0.00137 Z9 -0.52479 0.00418 0.00000 0.01298 0.01436 -0.51043 X10 1.84694 -0.00587 0.00000 -0.05358 -0.05382 1.79312 Y10 -2.27940 -0.00215 0.00000 -0.02345 -0.02333 -2.30274 Z10 0.48590 -0.00420 0.00000 -0.02574 -0.02482 0.46108 X11 1.84728 -0.00586 0.00000 -0.05548 -0.05571 1.79156 Y11 2.27968 0.00213 0.00000 0.02250 0.02261 2.30229 Z11 0.48454 -0.00422 0.00000 -0.01874 -0.01783 0.46671 X12 2.45799 0.00376 0.00000 0.02225 0.02245 2.48043 Y12 -4.01765 -0.00800 0.00000 -0.03133 -0.03122 -4.04887 Z12 -0.37409 -0.00274 0.00000 -0.01585 -0.01458 -0.38867 X13 1.55431 -0.00070 0.00000 0.01009 0.00882 1.56313 Y13 -2.41455 -0.00104 0.00000 -0.04932 -0.04921 -2.46376 Z13 2.49013 0.00925 0.00000 0.00829 0.00909 2.49922 X14 2.45931 0.00372 0.00000 0.02029 0.02048 2.47979 Y14 4.01672 0.00801 0.00000 0.03497 0.03509 4.05181 Z14 -0.37726 -0.00273 0.00000 0.00057 0.00184 -0.37542 X15 1.55571 -0.00069 0.00000 0.00194 0.00066 1.55637 Y15 2.41680 0.00104 0.00000 0.03899 0.03911 2.45591 Z15 2.48878 0.00925 0.00000 0.01498 0.01578 2.50456 X16 3.41058 0.00256 0.00000 0.01513 0.01638 3.42695 Y16 -0.00089 -0.00001 0.00000 0.00515 0.00526 0.00437 Z16 -2.41776 -0.00985 0.00000 -0.02188 -0.02013 -2.43789 Item Value Threshold Converged? Maximum Force 0.009849 0.000450 NO RMS Force 0.005255 0.000300 NO Maximum Displacement 0.055714 0.001800 NO RMS Displacement 0.027081 0.001200 NO Predicted change in Energy=-2.548714D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-122|Freq|RB3LYP|6-31G(d)|C6H10|KEN10|02-Nov-2012|0||# fr eq rb3lyp/6-31g(d) scrf=check geom=connectivity||Title Card Required|| 0,1|C,-1.412392,-0.000179,0.277704|C,-0.977542,1.20635,-0.256408|C,-0. 97735,-1.206214,-0.257129|H,-1.301424,2.12555,0.199639|H,-0.823247,1.2 78914,-1.317005|H,-1.300702,-2.126054,0.197959|H,-0.822495,-1.277732,- 1.317718|H,-1.804805,-0.000482,1.279421|C,1.412391,-0.000172,-0.277706 |C,0.977357,-1.206209,0.257129|C,0.977536,1.206354,0.256409|H,1.30071, -2.126048,-0.19796|H,0.822507,-1.277726,1.31772|H,1.301412,2.125556,-0 .199638|H,0.823245,1.278916,1.317007|H,1.8048,-0.000473,-1.279424||Ver sion=EM64W-G09RevC.01|State=1-A|HF=-234.554458|RMSD=8.433e-009|RMSF=5. 255e-003|ZeroPoint=0.1428344|Thermal=0.1492961|Dipole=0.0000007,-0.000 4209,-0.0000002|DipoleDeriv=-0.5919176,-0.0001627,-0.0136874,0.0001067 ,0.0015799,-0.0000391,-0.2688219,-0.0002351,0.0612086,0.1644385,-0.004 8469,-0.0574631,-0.0803908,0.0483002,0.0718431,0.0647312,-0.0691368,0. 1015961,0.1644448,0.0045599,-0.0574455,0.0803309,0.0483622,-0.0718224, 0.0647301,0.0694396,0.1014748,0.0590743,0.1136885,0.0108724,0.0529323, -0.0743381,-0.0325981,0.019841,-0.0336564,0.0198899,0.0164371,0.002207 3,0.0316167,0.0234308,0.0149158,-0.0177047,-0.0123027,0.0360169,-0.098 4898,0.0592612,-0.1135466,0.0108113,-0.0529124,-0.0743998,0.0325051,0. 0197866,0.0335325,0.0200425,0.0163825,-0.0020502,0.0317025,-0.0233913, 0.0149252,0.0178254,-0.0122509,-0.0358955,-0.0984751,0.1118785,-0.0000 197,0.043594,-0.0000177,0.0206544,0.0000412,0.1242859,0.0000512,-0.107 2468,-0.5919192,0.0001601,-0.0136863,-0.0001097,0.0015793,0.000039,-0. 2688191,0.0002336,0.0612082,0.1644457,-0.0045589,-0.0574454,-0.0803292 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File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 02 12:32:24 2012.