Entering Link 1 = C:\G09W\l1.exe PID= 3044. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 04-Nov-2011 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\yy2809\yr 3 computational\mod3\tutorial\chair_transitio n_freqb3lyp.chk --------------------------------------- # freq b3lyp/6-31g(d) 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=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 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; ------------------------ transition_c2h_freqb3lyp ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.43142 0. 0.26014 H -1.82459 -0.00001 1.27731 C -0.95033 -1.21869 -0.2542 H -0.81426 -1.29977 -1.3312 H -1.31202 -2.14524 0.19134 C -0.95043 1.21869 -0.25421 H -1.31207 2.14524 0.19135 H -0.81428 1.29977 -1.33119 C 1.43144 0. -0.26013 H 1.82469 -0.00001 -1.27726 C 0.95033 -1.21869 0.25419 H 0.81419 -1.29978 1.33118 H 1.31204 -2.14524 -0.19133 C 0.95042 1.21869 0.2542 H 1.3121 2.14524 -0.19134 H 0.81421 1.29978 1.33117 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 -1.431421 0.000002 0.260142 2 1 0 -1.824593 -0.000008 1.277308 3 6 0 -0.950333 -1.218687 -0.254204 4 1 0 -0.814262 -1.299766 -1.331198 5 1 0 -1.312022 -2.145240 0.191336 6 6 0 -0.950426 1.218686 -0.254211 7 1 0 -1.312074 2.145243 0.191349 8 1 0 -0.814283 1.299767 -1.331194 9 6 0 1.431436 0.000002 -0.260125 10 1 0 1.824693 -0.000008 -1.277258 11 6 0 0.950325 -1.218689 0.254193 12 1 0 0.814192 -1.299778 1.331178 13 1 0 1.312044 -2.145241 -0.191325 14 6 0 0.950418 1.218688 0.254201 15 1 0 1.312095 2.145244 -0.191339 16 1 0 0.814213 1.299780 1.331174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090510 0.000000 3 C 1.407551 2.143604 0.000000 4 H 2.145376 3.084548 1.088579 0.000000 5 H 2.149663 2.458472 1.089874 1.811270 0.000000 6 C 1.407518 2.143579 2.437373 2.742451 3.412515 7 H 2.149659 2.458472 3.412535 3.799217 4.290483 8 H 2.145366 3.084545 2.742449 2.599532 3.799199 9 C 2.909747 3.600753 2.675455 2.807089 3.511758 10 H 3.600817 4.454559 3.198842 2.942170 4.074037 11 C 2.675436 3.198768 1.967477 2.373564 2.445540 12 H 2.807014 2.942021 2.373512 3.120915 2.556332 13 H 3.511764 4.073990 2.445568 2.556426 2.651821 14 C 2.675517 3.198852 3.132431 3.459797 4.054454 15 H 3.511806 4.074045 4.054450 4.205801 5.043876 16 H 2.807028 2.942047 3.459728 4.061747 4.205742 6 7 8 9 10 6 C 0.000000 7 H 1.089872 0.000000 8 H 1.088577 1.811287 0.000000 9 C 2.675536 3.511800 2.807103 0.000000 10 H 3.198926 4.074091 2.942196 1.090509 0.000000 11 C 3.132431 4.054434 3.459756 1.407550 2.143606 12 H 3.459769 4.205757 4.061747 2.145383 3.084551 13 H 4.054470 5.043876 4.205787 2.149664 2.458472 14 C 1.967662 2.445675 2.373651 1.407517 2.143582 15 H 2.445704 2.651927 2.556479 2.149660 2.458472 16 H 2.373600 2.556385 3.120930 2.145372 3.084548 11 12 13 14 15 11 C 0.000000 12 H 1.088579 0.000000 13 H 1.089874 1.811265 0.000000 14 C 2.437377 2.742465 3.412519 0.000000 15 H 3.412539 3.799229 4.290485 1.089872 0.000000 16 H 2.742462 2.599558 3.799211 1.088577 1.811282 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 -1.431421 0.000002 0.260142 2 1 0 -1.824593 -0.000008 1.277308 3 6 0 -0.950333 -1.218687 -0.254204 4 1 0 -0.814262 -1.299766 -1.331198 5 1 0 -1.312022 -2.145240 0.191336 6 6 0 -0.950426 1.218686 -0.254211 7 1 0 -1.312074 2.145243 0.191349 8 1 0 -0.814283 1.299767 -1.331194 9 6 0 1.431436 0.000002 -0.260125 10 1 0 1.824693 -0.000008 -1.277258 11 6 0 0.950325 -1.218689 0.254193 12 1 0 0.814192 -1.299778 1.331178 13 1 0 1.312044 -2.145241 -0.191325 14 6 0 0.950418 1.218688 0.254200 15 1 0 1.312095 2.145244 -0.191339 16 1 0 0.814213 1.299780 1.331174 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147623 4.0704254 2.4589750 Standard basis: 6-31G(d) (6D, 7F) There are 110 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6206282526 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=19751055. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556982816 A.U. after 12 cycles Convg = 0.9260D-08 -V/T = 2.0102 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=19461484. 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= 1.25D+02 8.86D+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= 2.04D+01 8.74D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.19D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.82D-04 2.61D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 7.14D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.00D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.54D-14 2.02D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 67.33 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 -- -10.18655 -10.18655 -10.18654 -10.18653 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80653 -0.74814 -0.69940 -0.62958 Alpha occ. eigenvalues -- -0.55616 -0.54150 -0.46976 -0.44893 -0.43220 Alpha occ. eigenvalues -- -0.40021 -0.37179 -0.36422 -0.35741 -0.34739 Alpha occ. eigenvalues -- -0.33444 -0.26416 -0.19344 Alpha virt. eigenvalues -- -0.01124 0.06354 0.10946 0.11181 0.13039 Alpha virt. eigenvalues -- 0.14653 0.15207 0.15426 0.18924 0.19152 Alpha virt. eigenvalues -- 0.19792 0.19919 0.22328 0.30421 0.31676 Alpha virt. eigenvalues -- 0.35228 0.35279 0.50254 0.51132 0.51634 Alpha virt. eigenvalues -- 0.52405 0.57508 0.57627 0.60940 0.62549 Alpha virt. eigenvalues -- 0.63433 0.64912 0.66898 0.74324 0.74743 Alpha virt. eigenvalues -- 0.79547 0.80639 0.81041 0.83899 0.85959 Alpha virt. eigenvalues -- 0.86126 0.87831 0.90599 0.93790 0.94173 Alpha virt. eigenvalues -- 0.94242 0.96057 0.97651 1.04808 1.16511 Alpha virt. eigenvalues -- 1.17988 1.22250 1.24485 1.37512 1.39592 Alpha virt. eigenvalues -- 1.40552 1.52938 1.56346 1.58475 1.71492 Alpha virt. eigenvalues -- 1.73400 1.74575 1.80050 1.80935 1.89226 Alpha virt. eigenvalues -- 1.95338 2.01557 2.04024 2.08501 2.08578 Alpha virt. eigenvalues -- 2.09169 2.24238 2.24535 2.26417 2.27452 Alpha virt. eigenvalues -- 2.28712 2.29586 2.30973 2.47290 2.51665 Alpha virt. eigenvalues -- 2.58644 2.59396 2.76191 2.79152 2.81318 Alpha virt. eigenvalues -- 2.84713 4.14462 4.25299 4.26638 4.42180 Alpha virt. eigenvalues -- 4.42275 4.50728 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831714 0.377859 0.552800 -0.033094 -0.028101 0.552872 2 H 0.377859 0.616881 -0.053265 0.005618 -0.007269 -0.053263 3 C 0.552800 -0.053265 5.092033 0.375416 0.359559 -0.047588 4 H -0.033094 0.005618 0.375416 0.575618 -0.041725 -0.008054 5 H -0.028101 -0.007269 0.359559 -0.041725 0.577378 0.005477 6 C 0.552872 -0.053263 -0.047588 -0.008054 0.005477 5.092034 7 H -0.028101 -0.007269 0.005477 -0.000122 -0.000204 0.359558 8 H -0.033094 0.005619 -0.008055 0.004809 -0.000122 0.375419 9 C -0.055246 -0.000544 -0.040063 -0.007672 0.002173 -0.040056 10 H -0.000544 0.000026 -0.001116 0.001519 -0.000048 -0.001116 11 C -0.040065 -0.001117 0.148843 -0.023426 -0.009378 -0.021640 12 H -0.007674 0.001519 -0.023430 0.002411 -0.002089 -0.000151 13 H 0.002173 -0.000048 -0.009376 -0.002088 -0.000787 0.000564 14 C -0.040058 -0.001117 -0.021640 -0.000151 0.000564 0.148747 15 H 0.002173 -0.000048 0.000564 -0.000044 -0.000002 -0.009367 16 H -0.007674 0.001519 -0.000151 0.000066 -0.000044 -0.023421 7 8 9 10 11 12 1 C -0.028101 -0.033094 -0.055246 -0.000544 -0.040065 -0.007674 2 H -0.007269 0.005619 -0.000544 0.000026 -0.001117 0.001519 3 C 0.005477 -0.008055 -0.040063 -0.001116 0.148843 -0.023430 4 H -0.000122 0.004809 -0.007672 0.001519 -0.023426 0.002411 5 H -0.000204 -0.000122 0.002173 -0.000048 -0.009378 -0.002089 6 C 0.359558 0.375419 -0.040056 -0.001116 -0.021640 -0.000151 7 H 0.577373 -0.041728 0.002172 -0.000048 0.000564 -0.000044 8 H -0.041728 0.575610 -0.007672 0.001518 -0.000151 0.000066 9 C 0.002172 -0.007672 4.831704 0.377859 0.552800 -0.033093 10 H -0.000048 0.001518 0.377859 0.616879 -0.053265 0.005618 11 C 0.000564 -0.000151 0.552800 -0.053265 5.092033 0.375418 12 H -0.000044 0.000066 -0.033093 0.005618 0.375418 0.575623 13 H -0.000002 -0.000044 -0.028100 -0.007269 0.359558 -0.041726 14 C -0.009369 -0.023418 0.552872 -0.053263 -0.047587 -0.008054 15 H -0.000787 -0.002088 -0.028101 -0.007269 0.005477 -0.000122 16 H -0.002088 0.002410 -0.033094 0.005619 -0.008054 0.004809 13 14 15 16 1 C 0.002173 -0.040058 0.002173 -0.007674 2 H -0.000048 -0.001117 -0.000048 0.001519 3 C -0.009376 -0.021640 0.000564 -0.000151 4 H -0.002088 -0.000151 -0.000044 0.000066 5 H -0.000787 0.000564 -0.000002 -0.000044 6 C 0.000564 0.148747 -0.009367 -0.023421 7 H -0.000002 -0.009369 -0.000787 -0.002088 8 H -0.000044 -0.023418 -0.002088 0.002410 9 C -0.028100 0.552872 -0.028101 -0.033094 10 H -0.007269 -0.053263 -0.007269 0.005619 11 C 0.359558 -0.047587 0.005477 -0.008054 12 H -0.041726 -0.008054 -0.000122 0.004809 13 H 0.577378 0.005477 -0.000204 -0.000122 14 C 0.005477 5.092034 0.359558 0.375420 15 H -0.000204 0.359558 0.577374 -0.041729 16 H -0.000122 0.375420 -0.041729 0.575615 Mulliken atomic charges: 1 1 C -0.045942 2 H 0.114898 3 C -0.330009 4 H 0.150917 5 H 0.144617 6 C -0.330014 7 H 0.144616 8 H 0.150919 9 C -0.045940 10 H 0.114900 11 C -0.330011 12 H 0.150918 13 H 0.144615 14 C -0.330016 15 H 0.144615 16 H 0.150919 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068956 3 C -0.034476 6 C -0.034480 9 C 0.068960 11 C -0.034478 14 C -0.034482 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.199564 2 H 0.009223 3 C 0.126271 4 H -0.029337 5 H -0.001769 6 C 0.126256 7 H -0.001751 8 H -0.029328 9 C -0.199552 10 H 0.009223 11 C 0.126266 12 H -0.029340 13 H -0.001768 14 C 0.126251 15 H -0.001750 16 H -0.029331 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.190341 2 H 0.000000 3 C 0.095165 4 H 0.000000 5 H 0.000000 6 C 0.095177 7 H 0.000000 8 H 0.000000 9 C -0.190329 10 H 0.000000 11 C 0.095158 12 H 0.000000 13 H 0.000000 14 C 0.095170 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 571.1098 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= -42.3872 YY= -35.5154 ZZ= -36.3866 XY= 0.0000 XZ= -1.6727 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2908 YY= 2.5810 ZZ= 1.7098 XY= 0.0000 XZ= -1.6727 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0007 YYY= 0.0007 ZZZ= -0.0001 XYY= 0.0000 XXY= -0.0004 XXZ= -0.0005 XZZ= -0.0003 YZZ= 0.0001 YYZ= 0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0198 YYYY= -319.8431 ZZZZ= -91.2820 XXXY= 0.0000 XXXZ= -10.2342 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.4130 ZZZY= 0.0000 XXYY= -111.4075 XXZZ= -73.1144 YYZZ= -70.6304 XXYZ= 0.0000 YYXZ= -3.3157 ZZXY= 0.0000 N-N= 2.306206282526D+02 E-N=-1.003376606676D+03 KE= 2.321954093353D+02 Exact polarizability: 72.877 0.000 75.900 -6.021 0.000 53.219 Approx polarizability: 136.612 0.000 119.571 -14.520 0.000 78.954 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 --- -565.7187 -0.0007 -0.0006 0.0005 22.1266 27.3823 Low frequencies --- 39.7955 194.5098 267.7994 ****** 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 -- -565.7187 194.5098 267.7664 Red. masses -- 10.4684 2.1448 7.9642 Frc consts -- 1.9739 0.0478 0.3364 IR Inten -- 0.0803 0.8652 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 0.14 0.00 0.00 2 1 0.00 0.03 0.00 0.00 0.21 0.00 0.16 0.00 0.00 3 6 0.45 -0.04 0.08 -0.04 -0.03 0.15 0.38 0.00 0.08 4 1 -0.11 -0.03 -0.01 -0.17 -0.20 0.15 0.14 -0.04 0.04 5 1 0.14 0.03 -0.01 -0.01 0.05 0.33 0.24 0.02 0.03 6 6 -0.45 -0.04 -0.08 0.04 -0.03 -0.15 0.38 0.00 0.08 7 1 -0.14 0.03 0.01 0.01 0.05 -0.33 0.24 -0.02 0.03 8 1 0.11 -0.03 0.01 0.17 -0.20 -0.15 0.14 0.04 0.04 9 6 0.00 0.07 0.00 0.00 0.06 0.00 -0.14 0.00 0.00 10 1 0.00 0.03 0.00 0.00 0.21 0.00 -0.16 0.00 0.00 11 6 -0.45 -0.04 -0.08 0.04 -0.03 -0.15 -0.38 0.00 -0.08 12 1 0.11 -0.03 0.01 0.17 -0.20 -0.14 -0.14 -0.04 -0.04 13 1 -0.14 0.03 0.01 0.01 0.05 -0.33 -0.24 0.02 -0.03 14 6 0.45 -0.04 0.08 -0.04 -0.03 0.15 -0.38 0.00 -0.08 15 1 0.14 0.03 -0.01 -0.01 0.05 0.33 -0.24 -0.02 -0.03 16 1 -0.11 -0.03 -0.01 -0.17 -0.20 0.14 -0.14 0.04 -0.04 4 5 6 A A A Frequencies -- 375.5555 387.7114 439.3070 Red. masses -- 1.9543 4.2984 1.7816 Frc consts -- 0.1624 0.3807 0.2026 IR Inten -- 3.2860 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.15 0.00 0.12 0.00 0.01 0.00 0.11 2 1 0.35 0.00 0.25 0.00 0.11 0.00 0.16 0.00 0.16 3 6 -0.04 0.06 -0.06 0.19 0.17 0.04 0.01 0.09 -0.06 4 1 -0.16 0.26 -0.09 0.26 0.24 0.05 0.03 0.34 -0.08 5 1 0.03 -0.02 -0.18 0.14 0.14 -0.06 0.07 -0.03 -0.27 6 6 -0.04 -0.06 -0.06 -0.19 0.17 -0.04 0.01 -0.09 -0.06 7 1 0.03 0.02 -0.18 -0.14 0.14 0.06 0.07 0.03 -0.27 8 1 -0.16 -0.26 -0.09 -0.26 0.24 -0.05 0.03 -0.34 -0.08 9 6 0.07 0.00 0.15 0.00 -0.12 0.00 -0.01 0.00 -0.11 10 1 0.35 0.00 0.25 0.00 -0.11 0.00 -0.16 0.00 -0.16 11 6 -0.04 -0.06 -0.06 0.19 -0.17 0.04 -0.01 0.09 0.06 12 1 -0.16 -0.26 -0.09 0.26 -0.24 0.05 -0.03 0.34 0.08 13 1 0.03 0.02 -0.18 0.14 -0.14 -0.06 -0.07 -0.03 0.27 14 6 -0.04 0.06 -0.06 -0.19 -0.17 -0.04 -0.01 -0.09 0.06 15 1 0.03 -0.02 -0.18 -0.14 -0.14 0.06 -0.07 0.03 0.27 16 1 -0.16 0.26 -0.09 -0.26 -0.24 -0.05 -0.03 -0.34 0.08 7 8 9 A A A Frequencies -- 487.0486 518.3561 780.0566 Red. masses -- 1.5353 2.7518 1.3929 Frc consts -- 0.2146 0.4356 0.4994 IR Inten -- 1.2353 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.03 0.24 0.00 -0.02 -0.11 0.00 -0.05 2 1 0.39 0.00 0.08 0.58 0.00 0.12 0.46 0.00 0.17 3 6 -0.05 -0.06 -0.01 -0.03 -0.06 -0.08 0.00 0.03 -0.02 4 1 -0.20 -0.26 -0.01 -0.07 -0.14 -0.08 -0.12 -0.08 -0.03 5 1 0.00 0.03 0.23 -0.05 0.01 0.04 0.27 0.01 0.16 6 6 -0.05 0.06 -0.01 -0.03 0.06 -0.08 0.00 -0.03 -0.02 7 1 0.00 -0.03 0.23 -0.05 -0.01 0.04 0.27 -0.01 0.16 8 1 -0.20 0.26 -0.01 -0.07 0.14 -0.08 -0.12 0.08 -0.03 9 6 0.10 0.00 -0.03 -0.24 0.00 0.02 0.11 0.00 0.05 10 1 0.39 0.00 0.08 -0.58 0.00 -0.12 -0.46 0.00 -0.17 11 6 -0.05 0.06 -0.01 0.03 -0.06 0.08 0.00 0.03 0.02 12 1 -0.20 0.26 -0.01 0.07 -0.14 0.08 0.12 -0.08 0.03 13 1 0.00 -0.03 0.23 0.06 0.01 -0.04 -0.27 0.01 -0.16 14 6 -0.05 -0.06 -0.01 0.03 0.06 0.08 0.00 -0.03 0.02 15 1 0.00 0.03 0.23 0.05 -0.01 -0.04 -0.27 -0.01 -0.16 16 1 -0.20 -0.26 -0.01 0.07 0.14 0.08 0.12 0.08 0.03 10 11 12 A A A Frequencies -- 791.4125 828.4623 882.7020 Red. masses -- 1.7485 1.1727 1.1205 Frc consts -- 0.6452 0.4742 0.5144 IR Inten -- 168.1595 0.0001 30.3119 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.03 0.00 -0.02 0.00 0.00 0.04 0.00 2 1 -0.40 0.00 -0.19 0.00 0.08 0.00 0.00 0.16 0.00 3 6 -0.05 -0.03 0.00 -0.02 -0.03 0.05 0.00 -0.04 0.02 4 1 0.11 0.04 0.02 0.27 0.21 0.07 -0.10 0.12 -0.01 5 1 -0.33 0.03 -0.11 -0.19 -0.12 -0.27 -0.40 -0.01 -0.22 6 6 -0.05 0.03 0.00 0.02 -0.03 -0.05 0.00 -0.04 -0.02 7 1 -0.33 -0.03 -0.11 0.19 -0.12 0.27 0.40 -0.01 0.22 8 1 0.11 -0.04 0.02 -0.27 0.21 -0.07 0.10 0.12 0.01 9 6 0.16 0.00 0.03 0.00 0.02 0.00 0.00 0.04 0.00 10 1 -0.40 0.00 -0.19 0.00 -0.08 0.00 0.00 0.16 0.00 11 6 -0.05 0.03 0.00 -0.02 0.03 0.05 0.00 -0.04 -0.02 12 1 0.11 -0.04 0.02 0.27 -0.21 0.07 0.10 0.12 0.01 13 1 -0.33 -0.03 -0.11 -0.19 0.12 -0.27 0.40 -0.01 0.22 14 6 -0.05 -0.03 0.00 0.02 0.03 -0.05 0.00 -0.04 0.02 15 1 -0.33 0.03 -0.11 0.19 0.12 0.27 -0.40 -0.01 -0.22 16 1 0.11 0.04 0.02 -0.27 -0.21 -0.07 -0.10 0.12 -0.01 13 14 15 A A A Frequencies -- 940.4942 988.6815 989.7868 Red. masses -- 1.2571 1.6864 1.1774 Frc consts -- 0.6551 0.9712 0.6796 IR Inten -- 1.1095 0.0002 18.7985 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.09 0.00 0.01 -0.03 0.00 -0.05 2 1 0.00 0.19 0.00 -0.32 0.00 -0.16 0.43 0.00 0.14 3 6 -0.01 0.00 0.07 -0.03 0.10 -0.03 -0.01 -0.04 0.03 4 1 0.20 0.29 0.08 0.06 -0.10 0.01 0.24 0.07 0.05 5 1 0.20 -0.19 -0.16 0.25 0.14 0.27 -0.20 -0.07 -0.19 6 6 0.01 0.00 -0.07 -0.03 -0.10 -0.03 -0.01 0.04 0.03 7 1 -0.20 -0.19 0.16 0.25 -0.14 0.27 -0.20 0.07 -0.19 8 1 -0.20 0.29 -0.08 0.06 0.10 0.01 0.25 -0.07 0.05 9 6 0.00 -0.03 0.00 -0.09 0.00 -0.01 -0.03 0.00 -0.05 10 1 0.00 0.19 0.00 0.33 0.00 0.16 0.43 0.00 0.14 11 6 0.01 0.00 -0.07 0.03 0.10 0.03 -0.01 0.04 0.03 12 1 -0.20 0.29 -0.08 -0.06 -0.10 -0.01 0.25 -0.07 0.05 13 1 -0.20 -0.19 0.16 -0.25 0.14 -0.27 -0.19 0.07 -0.18 14 6 -0.01 0.00 0.07 0.03 -0.10 0.03 -0.01 -0.04 0.03 15 1 0.20 -0.19 -0.16 -0.25 -0.14 -0.27 -0.20 -0.07 -0.18 16 1 0.20 0.29 0.08 -0.06 0.10 -0.01 0.25 0.07 0.05 16 17 18 A A A Frequencies -- 1002.1066 1036.6644 1053.3038 Red. masses -- 1.0373 1.6541 1.2825 Frc consts -- 0.6138 1.0474 0.8384 IR Inten -- 0.0000 0.2402 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 2 1 0.00 -0.27 0.00 -0.16 0.00 0.00 0.10 0.00 0.00 3 6 0.01 0.01 -0.02 -0.03 -0.11 -0.01 0.02 0.07 0.01 4 1 0.24 -0.23 0.03 0.08 0.04 -0.01 -0.19 -0.01 -0.02 5 1 -0.26 0.16 0.07 0.33 -0.30 -0.12 -0.37 0.25 0.05 6 6 -0.01 0.01 0.02 -0.03 0.11 -0.01 0.02 -0.07 0.01 7 1 0.26 0.16 -0.07 0.33 0.30 -0.12 -0.37 -0.25 0.05 8 1 -0.24 -0.23 -0.03 0.08 -0.04 -0.01 -0.19 0.01 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03 10 1 0.00 0.27 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 11 6 0.01 -0.01 -0.02 -0.03 0.11 -0.01 -0.02 0.07 -0.01 12 1 0.24 0.23 0.03 0.08 -0.04 -0.01 0.19 -0.01 0.02 13 1 -0.26 -0.16 0.07 0.33 0.30 -0.12 0.37 0.25 -0.05 14 6 -0.01 -0.01 0.02 -0.03 -0.11 -0.01 -0.02 -0.07 -0.01 15 1 0.26 -0.16 -0.07 0.33 -0.30 -0.12 0.37 -0.25 -0.05 16 1 -0.24 0.23 -0.03 0.08 0.04 -0.01 0.19 0.01 0.02 19 20 21 A A A Frequencies -- 1055.9517 1127.1069 1127.3600 Red. masses -- 1.0491 1.2298 1.2093 Frc consts -- 0.6892 0.9205 0.9056 IR Inten -- 1.4611 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.03 0.00 -0.01 0.00 0.04 2 1 0.00 0.16 0.00 0.00 0.03 0.00 -0.26 0.00 -0.06 3 6 -0.01 -0.01 -0.02 0.06 -0.02 0.02 0.03 -0.03 -0.05 4 1 -0.41 0.12 -0.09 -0.33 0.06 -0.04 -0.43 -0.02 -0.12 5 1 0.20 -0.09 -0.02 -0.34 0.08 -0.08 0.07 -0.04 -0.01 6 6 0.01 -0.01 0.02 -0.06 -0.02 -0.02 0.03 0.03 -0.05 7 1 -0.20 -0.09 0.02 0.34 0.08 0.08 0.07 0.04 -0.01 8 1 0.41 0.12 0.09 0.33 0.06 0.04 -0.43 0.02 -0.12 9 6 0.00 0.01 0.00 0.00 0.03 0.00 0.01 0.00 -0.04 10 1 0.00 0.16 0.00 0.00 -0.03 0.00 0.26 0.00 0.06 11 6 0.01 -0.01 0.02 0.06 0.02 0.02 -0.03 -0.03 0.05 12 1 0.41 0.12 0.09 -0.33 -0.06 -0.04 0.43 -0.02 0.12 13 1 -0.20 -0.09 0.02 -0.34 -0.08 -0.08 -0.07 -0.04 0.01 14 6 -0.01 -0.01 -0.02 -0.06 0.02 -0.02 -0.03 0.03 0.05 15 1 0.20 -0.09 -0.02 0.34 -0.08 0.08 -0.07 0.04 0.01 16 1 -0.41 0.12 -0.09 0.33 -0.06 0.04 0.43 0.02 0.12 22 23 24 A A A Frequencies -- 1160.7934 1259.8785 1271.6684 Red. masses -- 1.3811 1.4096 1.8633 Frc consts -- 1.0965 1.3182 1.7753 IR Inten -- 0.5093 1.4937 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.00 0.09 0.00 -0.07 0.00 0.14 2 1 0.04 0.00 0.02 0.00 0.54 0.00 -0.03 0.00 0.16 3 6 -0.06 0.06 -0.03 0.00 -0.04 -0.05 0.03 -0.01 -0.08 4 1 0.41 -0.11 0.06 0.18 -0.21 -0.02 0.20 -0.39 -0.02 5 1 0.18 0.06 0.15 0.09 -0.08 -0.03 -0.12 0.08 0.03 6 6 -0.06 -0.06 -0.03 0.00 -0.04 0.05 0.03 0.01 -0.08 7 1 0.18 -0.06 0.15 -0.09 -0.08 0.03 -0.12 -0.08 0.03 8 1 0.41 0.11 0.06 -0.18 -0.21 0.02 0.20 0.39 -0.02 9 6 0.02 0.00 0.02 0.00 0.09 0.00 0.07 0.00 -0.14 10 1 0.04 0.00 0.02 0.00 0.54 0.00 0.03 0.00 -0.16 11 6 -0.06 -0.06 -0.03 0.00 -0.04 0.05 -0.03 -0.01 0.08 12 1 0.41 0.11 0.06 -0.18 -0.21 0.02 -0.20 -0.39 0.02 13 1 0.18 -0.06 0.15 -0.09 -0.08 0.03 0.12 0.08 -0.03 14 6 -0.06 0.06 -0.03 0.00 -0.04 -0.05 -0.03 0.01 0.08 15 1 0.18 0.06 0.15 0.09 -0.08 -0.03 0.12 -0.08 -0.03 16 1 0.41 -0.11 0.06 0.18 -0.21 -0.02 -0.20 0.39 0.02 25 26 27 A A A Frequencies -- 1297.0059 1301.6564 1439.4810 Red. masses -- 1.2889 2.0179 1.4091 Frc consts -- 1.2774 2.0144 1.7202 IR Inten -- 0.0000 1.7112 0.5843 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 2 1 0.00 -0.62 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 3 6 -0.03 0.04 0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 4 1 -0.09 0.20 0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 5 1 0.05 0.02 0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 6 6 0.03 0.04 -0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 7 1 -0.05 0.02 -0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 8 1 0.09 0.20 -0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 9 6 0.00 0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 10 1 0.00 0.62 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 11 6 -0.03 -0.04 0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 12 1 -0.09 -0.20 0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 13 1 0.05 -0.02 0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 14 6 0.03 -0.04 -0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 15 1 -0.05 -0.02 -0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 16 1 0.09 -0.20 -0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 28 29 30 A A A Frequencies -- 1472.5276 1549.4660 1550.4570 Red. masses -- 1.2274 1.2599 1.2369 Frc consts -- 1.5681 1.7822 1.7519 IR Inten -- 0.0000 7.3307 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 0.03 0.00 -0.02 -0.02 0.00 0.02 2 1 0.00 0.26 0.00 0.01 0.00 -0.04 -0.02 0.00 0.03 3 6 -0.01 0.00 -0.02 -0.01 0.06 0.04 0.01 -0.06 -0.03 4 1 0.10 0.27 -0.02 -0.09 -0.32 0.05 0.09 0.32 -0.05 5 1 -0.06 0.19 0.30 0.07 -0.15 -0.32 -0.05 0.15 0.33 6 6 0.01 0.00 0.02 -0.01 -0.06 0.04 0.01 0.06 -0.03 7 1 0.06 0.19 -0.30 0.07 0.15 -0.32 -0.05 -0.15 0.33 8 1 -0.10 0.27 0.02 -0.09 0.32 0.05 0.09 -0.32 -0.05 9 6 0.00 0.09 0.00 0.03 0.00 -0.02 0.02 0.00 -0.02 10 1 0.00 -0.26 0.00 0.01 0.00 -0.04 0.02 0.00 -0.03 11 6 -0.01 0.00 -0.02 -0.01 -0.06 0.03 -0.01 -0.06 0.04 12 1 0.10 -0.27 -0.02 -0.09 0.32 0.05 -0.09 0.32 0.05 13 1 -0.06 -0.19 0.30 0.07 0.15 -0.32 0.05 0.15 -0.33 14 6 0.01 0.00 0.02 -0.01 0.06 0.03 -0.01 0.06 0.04 15 1 0.06 -0.19 -0.30 0.07 -0.15 -0.32 0.05 -0.15 -0.33 16 1 -0.10 -0.27 0.02 -0.09 -0.32 0.05 -0.09 -0.32 0.05 31 32 33 A A A Frequencies -- 1555.9728 1609.4004 3127.9522 Red. masses -- 1.6149 2.9385 1.0583 Frc consts -- 2.3036 4.4843 6.1009 IR Inten -- 0.0022 0.0000 0.0031 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 2 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 3 6 -0.01 -0.08 -0.03 -0.03 0.13 0.03 0.00 0.03 0.02 4 1 0.11 0.33 -0.04 -0.04 -0.31 0.07 0.05 -0.02 -0.35 5 1 0.01 0.07 0.29 0.03 -0.01 -0.22 -0.12 -0.31 0.16 6 6 0.01 -0.08 0.03 0.03 0.13 -0.03 0.00 0.03 -0.02 7 1 -0.01 0.07 -0.29 -0.03 -0.01 0.22 0.11 -0.30 -0.15 8 1 -0.11 0.34 0.04 0.04 -0.31 -0.07 -0.05 -0.02 0.34 9 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 10 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 11 6 0.01 -0.08 0.03 -0.03 -0.13 0.03 0.00 -0.03 0.02 12 1 -0.11 0.33 0.04 -0.04 0.31 0.07 0.05 0.02 -0.35 13 1 -0.01 0.07 -0.29 0.03 0.01 -0.22 -0.12 0.31 0.16 14 6 -0.01 -0.08 -0.03 0.03 -0.13 -0.03 0.00 -0.03 -0.02 15 1 0.01 0.07 0.29 -0.03 0.01 0.22 0.11 0.30 -0.15 16 1 0.11 0.34 -0.04 0.04 0.31 -0.07 -0.05 0.02 0.34 34 35 36 A A A Frequencies -- 3129.0039 3132.1512 3132.7255 Red. masses -- 1.0585 1.0573 1.0601 Frc consts -- 6.1060 6.1114 6.1296 IR Inten -- 25.2591 52.7663 0.0184 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 2 1 -0.08 0.00 0.20 0.00 0.00 0.00 0.11 0.00 -0.28 3 6 -0.01 -0.03 -0.01 0.00 -0.03 -0.02 0.00 0.03 0.01 4 1 -0.04 0.01 0.29 -0.05 0.02 0.36 0.04 -0.01 -0.28 5 1 0.12 0.31 -0.16 0.12 0.30 -0.15 -0.11 -0.29 0.15 6 6 -0.01 0.03 -0.01 0.00 -0.03 0.02 0.00 -0.03 0.01 7 1 0.12 -0.32 -0.16 -0.11 0.29 0.15 -0.12 0.30 0.15 8 1 -0.05 -0.01 0.30 0.05 0.02 -0.35 0.05 0.01 -0.29 9 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 10 1 -0.08 0.00 0.20 0.00 0.00 0.00 -0.11 0.00 0.28 11 6 -0.01 0.03 -0.01 0.00 -0.03 0.02 0.00 0.03 -0.01 12 1 -0.04 -0.01 0.29 0.05 0.02 -0.36 -0.04 -0.01 0.28 13 1 0.12 -0.31 -0.16 -0.12 0.30 0.15 0.11 -0.29 -0.15 14 6 -0.01 -0.03 -0.01 0.00 -0.03 -0.02 0.00 -0.03 -0.01 15 1 0.12 0.32 -0.16 0.11 0.29 -0.15 0.12 0.30 -0.15 16 1 -0.05 0.01 0.30 -0.05 0.02 0.35 -0.05 0.01 0.29 37 38 39 A A A Frequencies -- 3143.9444 3145.1985 3196.4994 Red. masses -- 1.0886 1.0862 1.1149 Frc consts -- 6.3396 6.3307 6.7115 IR Inten -- 21.7848 0.0001 11.2079 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 1 -0.24 0.00 0.60 -0.23 0.00 0.57 0.00 0.00 0.00 3 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 0.02 -0.04 4 1 0.03 -0.01 -0.19 0.03 -0.02 -0.22 -0.05 0.03 0.34 5 1 -0.01 -0.03 0.02 -0.03 -0.07 0.04 -0.12 -0.31 0.14 6 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 0.02 0.04 7 1 -0.01 0.03 0.02 -0.03 0.07 0.04 0.12 -0.30 -0.14 8 1 0.03 0.01 -0.19 0.03 0.02 -0.22 0.05 0.03 -0.34 9 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 10 1 -0.24 0.00 0.60 0.23 0.00 -0.58 0.00 0.00 0.00 11 6 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 0.02 0.04 12 1 0.03 0.01 -0.19 -0.03 -0.02 0.22 0.05 0.03 -0.34 13 1 -0.01 0.03 0.02 0.03 -0.07 -0.04 0.12 -0.31 -0.15 14 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 0.02 -0.04 15 1 -0.01 -0.03 0.02 0.03 0.07 -0.04 -0.12 -0.30 0.14 16 1 0.03 -0.01 -0.19 -0.03 0.02 0.22 -0.05 0.03 0.34 40 41 42 A A A Frequencies -- 3199.8262 3200.6244 3202.8567 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7225 6.7233 6.7213 IR Inten -- 0.0003 0.0028 62.0433 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 1 0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 0.16 3 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 4 1 0.05 -0.03 -0.33 0.05 -0.03 -0.36 -0.05 0.03 0.34 5 1 0.11 0.29 -0.14 0.11 0.30 -0.14 -0.11 -0.28 0.13 6 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 7 1 0.11 -0.30 -0.14 -0.11 0.29 0.14 -0.11 0.29 0.14 8 1 0.05 0.03 -0.34 -0.05 -0.03 0.35 -0.05 -0.03 0.35 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 10 1 -0.06 0.00 0.15 0.00 0.00 0.00 -0.06 0.00 0.16 11 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 12 1 -0.05 -0.03 0.33 0.05 0.03 -0.36 -0.05 -0.03 0.34 13 1 -0.11 0.29 0.14 0.11 -0.30 -0.14 -0.11 0.28 0.13 14 6 0.01 0.02 -0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 15 1 -0.11 -0.30 0.14 -0.11 -0.29 0.14 -0.11 -0.29 0.14 16 1 -0.05 0.03 0.34 -0.05 0.03 0.35 -0.05 0.03 0.35 ------------------- - 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 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 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.74224 443.37902 733.94043 X 0.99990 0.00000 -0.01410 Y 0.00000 1.00000 0.00000 Z 0.01410 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21667 0.19535 0.11801 Rotational constants (GHZ): 4.51476 4.07043 2.45898 1 imaginary frequencies ignored. Zero-point vibrational energy 372956.4 (Joules/Mol) 89.13871 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.86 385.26 540.34 557.83 632.06 (Kelvin) 700.75 745.80 1122.33 1138.66 1191.97 1270.01 1353.16 1422.49 1424.08 1441.81 1491.53 1515.47 1519.28 1621.65 1622.02 1670.12 1812.68 1829.64 1866.10 1872.79 2071.09 2118.64 2229.33 2230.76 2238.70 2315.57 4500.42 4501.93 4506.46 4507.29 4523.43 4525.23 4599.04 4603.83 4604.98 4608.19 Zero-point correction= 0.142052 (Hartree/Particle) Thermal correction to Energy= 0.147973 Thermal correction to Enthalpy= 0.148917 Thermal correction to Gibbs Free Energy= 0.113166 Sum of electronic and zero-point Energies= -234.414931 Sum of electronic and thermal Energies= -234.409010 Sum of electronic and thermal Enthalpies= -234.408066 Sum of electronic and thermal Free Energies= -234.443817 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.854 23.281 75.244 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.077 17.320 9.748 Vibration 1 0.635 1.848 2.184 Vibration 2 0.673 1.732 1.611 Vibration 3 0.746 1.522 1.057 Vibration 4 0.756 1.496 1.009 Vibration 5 0.799 1.384 0.829 Vibration 6 0.843 1.279 0.691 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.885918D-52 -52.052606 -119.855556 Total V=0 0.193394D+14 13.286443 30.593165 Vib (Bot) 0.234770D-64 -64.629358 -148.814597 Vib (Bot) 1 0.102724D+01 0.011673 0.026877 Vib (Bot) 2 0.722573D+00 -0.141118 -0.324937 Vib (Bot) 3 0.482926D+00 -0.316120 -0.727893 Vib (Bot) 4 0.463810D+00 -0.333659 -0.768279 Vib (Bot) 5 0.393726D+00 -0.404806 -0.932101 Vib (Bot) 6 0.341306D+00 -0.466856 -1.074977 Vib (Bot) 7 0.311865D+00 -0.506034 -1.165186 Vib (V=0) 0.512497D+01 0.709691 1.634124 Vib (V=0) 1 0.164246D+01 0.215496 0.496198 Vib (V=0) 2 0.137870D+01 0.139469 0.321140 Vib (V=0) 3 0.119514D+01 0.077418 0.178262 Vib (V=0) 4 0.118200D+01 0.072616 0.167206 Vib (V=0) 5 0.113641D+01 0.055536 0.127876 Vib (V=0) 6 0.110538D+01 0.043513 0.100193 Vib (V=0) 7 0.108929D+01 0.037142 0.085524 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129108D+06 5.110954 11.768407 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062191 0.000006136 -0.000026944 2 1 0.000054430 -0.000000058 0.000024041 3 6 -0.000000080 0.000022417 -0.000008705 4 1 0.000012884 -0.000013879 0.000002967 5 1 0.000013819 -0.000004748 0.000005467 6 6 -0.000023863 -0.000028911 -0.000011918 7 1 0.000014100 0.000004719 0.000006035 8 1 0.000015485 0.000014325 0.000003920 9 6 0.000062296 0.000006129 0.000026235 10 1 -0.000055542 -0.000000058 -0.000024555 11 6 -0.000001088 0.000021761 0.000010377 12 1 -0.000010467 -0.000013165 -0.000002976 13 1 -0.000014564 -0.000004661 -0.000006519 14 6 0.000022689 -0.000028251 0.000013609 15 1 -0.000014843 0.000004636 -0.000007090 16 1 -0.000013064 0.000013609 -0.000003942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062296 RMS 0.000022000 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 --- -0.13820 0.00299 0.00951 0.01196 0.01294 Eigenvalues --- 0.01680 0.01963 0.02363 0.03261 0.03548 Eigenvalues --- 0.03835 0.04352 0.04706 0.04982 0.05140 Eigenvalues --- 0.06648 0.06960 0.07656 0.08582 0.08921 Eigenvalues --- 0.08999 0.14200 0.15228 0.15232 0.15895 Eigenvalues --- 0.16168 0.19142 0.21006 0.27680 0.32599 Eigenvalues --- 0.41573 0.49403 0.61266 0.64823 0.80469 Eigenvalues --- 0.90082 0.90442 0.90918 1.02073 1.08375 Eigenvalues --- 1.09678 1.19423 Eigenvalue 1 is -1.38D-01 should be greater than 0.000000 Eigenvector: X6 X14 X3 X11 Z14 1 0.48152 -0.48151 -0.48148 0.48148 -0.08757 Z11 Z6 Z3 Y1 Y9 1 0.08756 0.08756 -0.08755 -0.07128 -0.07128 Angle between quadratic step and forces= 47.74 degrees. Linear search not attempted -- first point. TrRot= 0.000000 -0.000002 0.000002 0.000000 -0.000051 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.70499 -0.00006 0.00000 -0.00006 -0.00008 -2.70507 Y1 0.00000 0.00001 0.00000 0.00002 0.00002 0.00002 Z1 0.49160 -0.00003 0.00000 -0.00036 -0.00050 0.49110 X2 -3.44798 0.00005 0.00000 0.00221 0.00209 -3.44589 Y2 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 Z2 2.41376 0.00002 0.00000 0.00053 0.00036 2.41412 X3 -1.79587 0.00000 0.00000 0.00014 0.00016 -1.79571 Y3 -2.30298 0.00002 0.00000 0.00004 0.00004 -2.30294 Z3 -0.48038 -0.00001 0.00000 -0.00029 -0.00039 -0.48076 X4 -1.53873 0.00001 0.00000 0.00036 0.00049 -1.53824 Y4 -2.45620 -0.00001 0.00000 -0.00029 -0.00029 -2.45649 Z4 -2.51560 0.00000 0.00000 -0.00025 -0.00033 -2.51593 X5 -2.47936 0.00001 0.00000 0.00063 0.00061 -2.47875 Y5 -4.05392 0.00000 0.00000 -0.00004 -0.00004 -4.05396 Z5 0.36157 0.00001 0.00000 -0.00004 -0.00017 0.36141 X6 -1.79605 -0.00002 0.00000 -0.00004 -0.00001 -1.79606 Y6 2.30298 -0.00003 0.00000 -0.00007 -0.00008 2.30291 Z6 -0.48039 -0.00001 0.00000 -0.00034 -0.00043 -0.48082 X7 -2.47946 0.00001 0.00000 0.00069 0.00067 -2.47879 Y7 4.05392 0.00000 0.00000 0.00006 0.00006 4.05398 Z7 0.36160 0.00001 0.00000 -0.00005 -0.00017 0.36142 X8 -1.53877 0.00002 0.00000 0.00043 0.00056 -1.53822 Y8 2.45620 0.00001 0.00000 0.00027 0.00027 2.45648 Z8 -2.51559 0.00000 0.00000 -0.00026 -0.00034 -2.51593 X9 2.70502 0.00006 0.00000 0.00003 0.00005 2.70508 Y9 0.00000 0.00001 0.00000 0.00002 0.00002 0.00002 Z9 -0.49157 0.00003 0.00000 0.00034 0.00048 -0.49109 X10 3.44817 -0.00006 0.00000 -0.00240 -0.00228 3.44589 Y10 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 Z10 -2.41367 -0.00002 0.00000 -0.00063 -0.00045 -2.41412 X11 1.79585 0.00000 0.00000 -0.00012 -0.00015 1.79571 Y11 -2.30299 0.00002 0.00000 0.00005 0.00004 -2.30294 Z11 0.48035 0.00001 0.00000 0.00032 0.00041 0.48077 X12 1.53860 -0.00001 0.00000 -0.00023 -0.00036 1.53824 Y12 -2.45623 -0.00001 0.00000 -0.00026 -0.00026 -2.45649 Z12 2.51556 0.00000 0.00000 0.00029 0.00037 2.51593 X13 2.47940 -0.00001 0.00000 -0.00067 -0.00065 2.47875 Y13 -4.05392 0.00000 0.00000 -0.00004 -0.00004 -4.05396 Z13 -0.36155 -0.00001 0.00000 0.00002 0.00015 -0.36140 X14 1.79603 0.00002 0.00000 0.00005 0.00003 1.79606 Y14 2.30299 -0.00003 0.00000 -0.00008 -0.00008 2.30291 Z14 0.48037 0.00001 0.00000 0.00037 0.00046 0.48083 X15 2.47950 -0.00001 0.00000 -0.00073 -0.00071 2.47879 Y15 4.05392 0.00000 0.00000 0.00006 0.00005 4.05398 Z15 -0.36158 -0.00001 0.00000 0.00003 0.00016 -0.36142 X16 1.53864 -0.00001 0.00000 -0.00029 -0.00042 1.53822 Y16 2.45623 0.00001 0.00000 0.00025 0.00025 2.45648 Z16 2.51556 0.00000 0.00000 0.00030 0.00038 2.51593 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002276 0.001800 NO RMS Displacement 0.000553 0.001200 YES Predicted change in Energy=-1.955990D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-141|Freq|RB3LYP|6-31G(d)|C6H10|YY2809|04-Nov-2011|0||# f req b3lyp/6-31g(d) geom=connectivity||transition_c2h_freqb3lyp||0,1|C, -1.4314212,0.00000157,0.26014152|H,-1.82459261,-0.00000796,1.27730811| C,-0.95033279,-1.21868686,-0.2542036|H,-0.81426209,-1.29976563,-1.3311 9751|H,-1.31202217,-2.14523999,0.19133583|C,-0.95042638,1.21868571,-0. 25421123|H,-1.31207423,2.14524266,0.19134901|H,-0.81428296,1.29976657, -1.33119361|C,1.43143619,0.00000177,-0.26012546|H,1.8246934,-0.0000077 1,-1.27725827|C,0.95032518,-1.21868889,0.25419288|H,0.81419219,-1.2997 7842,1.3311783|H,1.3120439,-2.14524085,-0.19132537|C,0.95041843,1.2186 88,0.2542005|H,1.31209538,2.14524388,-0.19133853|H,0.81421265,1.299779 58,1.3311744||Version=IA32W-G09RevB.01|State=1-A|HF=-234.5569828|RMSD= 9.260e-009|RMSF=2.200e-005|ZeroPoint=0.1420516|Thermal=0.1479728|Dipol e=0.0000028,-0.0000084,-0.0000022|DipoleDeriv=-0.6927204,-0.0000677,-0 .0276221,-0.0000561,0.0230501,-0.0000071,-0.2980959,0.0000048,0.070978 9,0.1306698,0.0000102,0.0413196,0.0000056,0.0124922,0.0000018,0.137941 9,0.0000036,-0.1154925,0.2135987,0.0457555,-0.0456606,0.1371685,0.0523 02,-0.0642527,0.0795918,0.0785019,0.1129133,0.0095813,-0.0098362,0.027 4143,-0.0290001,0.0119567,0.0128416,-0.018621,-0.0425754,-0.1095493,0. 0578252,-0.1229981,0.0113907,-0.0583589,-0.0820256,0.0343348,0.0191193 ,0.0298255,0.0188922,0.2135953,-0.0456872,-0.0456754,-0.1371777,0.0522 79,0.0642552,0.07955,-0.0784616,0.1128951,0.0578688,0.1229871,0.011394 8,0.0583527,-0.0820128,-0.0343346,0.0191273,-0.0298217,0.0188904,0.009 5822,0.0098487,0.0274234,0.0290064,0.0119635,-0.0128443,-0.0186036,0.0 425627,-0.1095302,-0.6926721,0.0000676,-0.0276444,0.000056,0.0230505,0 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In political geography, an imaginary line between two nations, separating the imaginary rights of one from the imaginary rights of another. -- Ambrose Bierce Job cpu time: 0 days 0 hours 7 minutes 23.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 04 16:50:43 2011.