Entering Link 1 = C:\G09W\l1.exe PID= 3452. 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 23-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\ny210\Desktop\Module 3\hexadiene_anti\{hexadiene_antifrequ ency}.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; ----------------------- hexadiene_antifrequency ----------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 2.99918 0.20317 -0.15033 H 3.92239 -0.32655 -0.3701 H 3.03687 1.28939 -0.20996 C 1.87946 -0.44105 0.18057 C 0.5603 0.21214 0.4901 H 1.89033 -1.53193 0.22554 C -0.5603 -0.21214 -0.4901 H 0.2436 -0.05323 1.50924 H 0.67351 1.30407 0.47004 H -0.2436 0.05324 -1.50924 H -0.67351 -1.30407 -0.47003 C -1.87946 0.44105 -0.18057 C -2.99918 -0.20317 0.15032 H -1.89033 1.53193 -0.22553 H -3.9224 0.32654 0.3701 H -3.03687 -1.28939 0.20995 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 2.999176 0.203168 -0.150326 2 1 0 3.922395 -0.326549 -0.370100 3 1 0 3.036873 1.289387 -0.209960 4 6 0 1.879457 -0.441046 0.180568 5 6 0 0.560299 0.212144 0.490103 6 1 0 1.890328 -1.531934 0.225536 7 6 0 -0.560299 -0.212142 -0.490101 8 1 0 0.243597 -0.053235 1.509237 9 1 0 0.673514 1.304074 0.470035 10 1 0 -0.243597 0.053238 -1.509235 11 1 0 -0.673512 -1.304072 -0.470035 12 6 0 -1.879457 0.441047 -0.180567 13 6 0 -2.999176 -0.203170 0.150323 14 1 0 -1.890330 1.531934 -0.225530 15 1 0 -3.922396 0.326545 0.370099 16 1 0 -3.036871 -1.289389 0.209955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086846 0.000000 3 H 1.088507 1.849606 0.000000 4 C 1.333519 2.118948 2.118142 0.000000 5 C 2.521577 3.511955 2.789975 1.504209 0.000000 6 H 2.093178 2.436602 3.076373 1.091868 2.209249 7 C 3.599693 4.485759 3.908032 2.540591 1.548082 8 H 3.226935 4.140068 3.544102 2.142848 1.099709 9 H 2.646799 3.730950 2.459283 2.140919 1.097967 10 H 3.519188 4.335591 3.738671 2.758098 2.160753 11 H 3.982791 4.699777 4.534383 2.772318 2.177858 12 C 4.884523 5.855477 4.989073 3.877879 2.540592 13 C 6.019612 6.942205 6.228276 4.884522 3.599694 14 H 5.067400 6.104313 4.933194 4.274209 2.873945 15 H 6.942205 7.906653 7.049465 5.855477 4.485760 16 H 6.228274 7.049462 6.611867 4.989071 3.908033 6 7 8 9 10 6 H 0.000000 7 C 2.873945 0.000000 8 H 2.558547 2.160753 0.000000 9 H 3.095700 2.177858 1.762684 0.000000 10 H 3.174246 1.099709 3.059390 2.514596 0.000000 11 H 2.666274 1.097967 2.514598 3.082310 1.762684 12 C 4.274208 1.504209 2.758100 2.772320 2.142847 13 C 5.067398 2.521576 3.519191 3.982794 3.226933 14 H 4.887139 2.209249 3.174244 2.666276 2.558549 15 H 6.104310 3.511954 4.335593 4.699780 4.140067 16 H 4.933190 2.789974 3.738675 4.534385 3.544100 11 12 13 14 15 11 H 0.000000 12 C 2.140919 0.000000 13 C 2.646798 1.333519 0.000000 14 H 3.095700 1.091868 2.093178 0.000000 15 H 3.730949 2.118948 1.086846 2.436602 0.000000 16 H 2.459282 2.118141 1.088507 3.076373 1.849606 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 2.999176 0.203168 -0.150326 2 1 0 3.922395 -0.326549 -0.370100 3 1 0 3.036873 1.289387 -0.209960 4 6 0 1.879457 -0.441046 0.180568 5 6 0 0.560299 0.212144 0.490103 6 1 0 1.890328 -1.531934 0.225536 7 6 0 -0.560299 -0.212142 -0.490101 8 1 0 0.243597 -0.053235 1.509237 9 1 0 0.673514 1.304074 0.470035 10 1 0 -0.243597 0.053238 -1.509235 11 1 0 -0.673512 -1.304072 -0.470035 12 6 0 -1.879457 0.441047 -0.180567 13 6 0 -2.999176 -0.203170 0.150323 14 1 0 -1.890330 1.531934 -0.225530 15 1 0 -3.922396 0.326545 0.370099 16 1 0 -3.036871 -1.289389 0.209955 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2772995 1.3347686 1.3143446 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 211.4859327210 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=19759229. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611710350 A.U. after 13 cycles Convg = 0.2419D-08 -V/T = 2.0103 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=19463155. 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= 7.65D+01 5.72D+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= 5.56D+00 4.92D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.52D-02 4.08D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.87D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.31D-08 4.22D-05. 17 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.88D-11 6.61D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-14 1.35D-08. Inverted reduced A of dimension 260 with in-core refinement. Isotropic polarizability for W= 0.000000 63.29 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 -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63050 Alpha occ. eigenvalues -- -0.55582 -0.54729 -0.47485 -0.45812 -0.43915 Alpha occ. eigenvalues -- -0.40102 -0.39953 -0.38019 -0.35062 -0.33828 Alpha occ. eigenvalues -- -0.32901 -0.25909 -0.24665 Alpha virt. eigenvalues -- 0.01994 0.02740 0.10998 0.11370 0.12809 Alpha virt. eigenvalues -- 0.14703 0.15083 0.15795 0.18784 0.18827 Alpha virt. eigenvalues -- 0.19139 0.20592 0.24366 0.29684 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37742 0.48794 0.51648 0.53035 Alpha virt. eigenvalues -- 0.53184 0.54845 0.58048 0.60560 0.60760 Alpha virt. eigenvalues -- 0.65082 0.66974 0.67848 0.68781 0.70383 Alpha virt. eigenvalues -- 0.74651 0.76287 0.79367 0.83501 0.84898 Alpha virt. eigenvalues -- 0.86694 0.87552 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93340 0.95924 0.96570 0.99380 1.10445 Alpha virt. eigenvalues -- 1.17506 1.18920 1.30453 1.30960 1.33667 Alpha virt. eigenvalues -- 1.37832 1.47344 1.48766 1.60933 1.62171 Alpha virt. eigenvalues -- 1.67715 1.71123 1.75447 1.85542 1.90208 Alpha virt. eigenvalues -- 1.91168 1.94121 1.98934 1.99918 2.01713 Alpha virt. eigenvalues -- 2.08914 2.13631 2.20150 2.23356 2.25379 Alpha virt. eigenvalues -- 2.34890 2.35739 2.41823 2.46360 2.51944 Alpha virt. eigenvalues -- 2.59878 2.61720 2.78459 2.78807 2.85127 Alpha virt. eigenvalues -- 2.93622 4.10563 4.12832 4.18609 4.32153 Alpha virt. eigenvalues -- 4.39383 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007050 0.365379 0.368717 0.684987 -0.032343 -0.047489 2 H 0.365379 0.568439 -0.043773 -0.024702 0.004904 -0.008201 3 H 0.368717 -0.043773 0.574892 -0.035268 -0.012412 0.006120 4 C 0.684987 -0.024702 -0.035268 4.770391 0.388361 0.367101 5 C -0.032343 0.004904 -0.012412 0.388361 5.054532 -0.056899 6 H -0.047489 -0.008201 0.006120 0.367101 -0.056899 0.610143 7 C -0.001595 -0.000103 0.000191 -0.041030 0.351928 -0.002107 8 H 0.000816 -0.000207 0.000154 -0.032391 0.363104 -0.001951 9 H -0.006775 0.000054 0.007093 -0.037947 0.367802 0.005400 10 H 0.001651 -0.000051 0.000066 0.000502 -0.044004 -0.000168 11 H 0.000082 0.000005 0.000020 -0.002065 -0.038447 0.004042 12 C -0.000045 0.000002 -0.000008 0.003959 -0.041030 0.000030 13 C -0.000001 0.000000 0.000000 -0.000045 -0.001595 0.000000 14 H 0.000000 0.000000 0.000000 0.000030 -0.002107 0.000006 15 H 0.000000 0.000000 0.000000 0.000002 -0.000103 0.000000 16 H 0.000000 0.000000 0.000000 -0.000008 0.000191 0.000000 7 8 9 10 11 12 1 C -0.001595 0.000816 -0.006775 0.001651 0.000082 -0.000045 2 H -0.000103 -0.000207 0.000054 -0.000051 0.000005 0.000002 3 H 0.000191 0.000154 0.007093 0.000066 0.000020 -0.000008 4 C -0.041030 -0.032391 -0.037947 0.000502 -0.002065 0.003959 5 C 0.351928 0.363104 0.367802 -0.044004 -0.038447 -0.041030 6 H -0.002107 -0.001951 0.005400 -0.000168 0.004042 0.000030 7 C 5.054532 -0.044004 -0.038447 0.363104 0.367802 0.388361 8 H -0.044004 0.596271 -0.035495 0.006301 -0.004591 0.000502 9 H -0.038447 -0.035495 0.597703 -0.004591 0.005350 -0.002065 10 H 0.363104 0.006301 -0.004591 0.596271 -0.035495 -0.032391 11 H 0.367802 -0.004591 0.005350 -0.035495 0.597703 -0.037947 12 C 0.388361 0.000502 -0.002065 -0.032391 -0.037947 4.770391 13 C -0.032343 0.001651 0.000082 0.000816 -0.006775 0.684987 14 H -0.056899 -0.000168 0.004042 -0.001951 0.005400 0.367101 15 H 0.004904 -0.000051 0.000005 -0.000207 0.000054 -0.024702 16 H -0.012413 0.000066 0.000020 0.000154 0.007093 -0.035268 13 14 15 16 1 C -0.000001 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000045 0.000030 0.000002 -0.000008 5 C -0.001595 -0.002107 -0.000103 0.000191 6 H 0.000000 0.000006 0.000000 0.000000 7 C -0.032343 -0.056899 0.004904 -0.012413 8 H 0.001651 -0.000168 -0.000051 0.000066 9 H 0.000082 0.004042 0.000005 0.000020 10 H 0.000816 -0.001951 -0.000207 0.000154 11 H -0.006775 0.005400 0.000054 0.007093 12 C 0.684987 0.367101 -0.024702 -0.035268 13 C 5.007050 -0.047489 0.365379 0.368717 14 H -0.047489 0.610143 -0.008201 0.006120 15 H 0.365379 -0.008201 0.568439 -0.043773 16 H 0.368717 0.006120 -0.043773 0.574892 Mulliken atomic charges: 1 1 C -0.340435 2 H 0.138254 3 H 0.134209 4 C -0.041879 5 C -0.301883 6 H 0.123972 7 C -0.301883 8 H 0.149993 9 H 0.137768 10 H 0.149994 11 H 0.137768 12 C -0.041879 13 C -0.340435 14 H 0.123972 15 H 0.138254 16 H 0.134209 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067972 4 C 0.082093 5 C -0.014121 7 C -0.014121 12 C 0.082093 13 C -0.067972 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.106843 2 H 0.013840 3 H 0.017947 4 C 0.069917 5 C 0.103726 6 H -0.013614 7 C 0.103726 8 H -0.043794 9 H -0.041179 10 H -0.043794 11 H -0.041179 12 C 0.069917 13 C -0.106843 14 H -0.013614 15 H 0.013840 16 H 0.017947 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.075056 2 H 0.000000 3 H 0.000000 4 C 0.056303 5 C 0.018753 6 H 0.000000 7 C 0.018753 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.056303 13 C -0.075056 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 926.2722 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3820 YY= -35.8018 ZZ= -40.5344 XY= -0.1567 XZ= -1.1432 YZ= -0.4382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1426 YY= 2.4376 ZZ= -2.2950 XY= -0.1567 XZ= -1.1432 YZ= -0.4382 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 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= -1038.5349 YYYY= -100.4546 ZZZZ= -83.7475 XXXY= -8.2918 XXXZ= -27.3127 YYYX= 1.1986 YYYZ= -0.9522 ZZZX= 0.3391 ZZZY= -0.9001 XXYY= -187.1081 XXZZ= -215.9068 YYZZ= -33.4082 XXYZ= -0.2014 YYXZ= -0.4446 ZZXY= -0.0973 N-N= 2.114859327210D+02 E-N=-9.649384432645D+02 KE= 2.322230936120D+02 Exact polarizability: 93.187 7.739 58.616 -10.108 -2.603 38.076 Approx polarizability: 117.304 18.329 87.031 -17.278 -6.650 54.751 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 --- -9.4856 -0.0006 0.0005 0.0009 3.7520 13.0186 Low frequencies --- 74.2862 80.9997 121.4174 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 -- 74.2862 80.9997 121.4108 Red. masses -- 2.7380 2.6591 2.4735 Frc consts -- 0.0089 0.0103 0.0215 IR Inten -- 0.0199 0.1169 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 0.22 -0.04 0.18 -0.02 -0.13 0.01 -0.10 2 1 0.07 0.03 0.26 0.02 0.32 -0.11 -0.11 0.06 -0.13 3 1 0.11 0.03 0.44 -0.18 0.19 0.11 -0.23 0.01 -0.27 4 6 -0.02 0.00 -0.10 0.05 0.00 -0.05 -0.03 -0.03 0.13 5 6 -0.04 -0.01 -0.13 -0.01 -0.18 0.06 -0.06 -0.08 0.11 6 1 -0.07 -0.01 -0.31 0.19 -0.01 -0.17 0.06 -0.02 0.29 7 6 -0.04 -0.01 -0.13 -0.01 -0.18 0.06 0.06 0.08 -0.11 8 1 -0.05 -0.03 -0.14 0.05 -0.30 0.05 -0.19 -0.25 0.02 9 1 -0.04 -0.01 -0.11 -0.11 -0.17 0.16 -0.06 -0.08 0.29 10 1 -0.05 -0.03 -0.14 0.05 -0.30 0.05 0.19 0.25 -0.02 11 1 -0.04 -0.01 -0.11 -0.11 -0.17 0.16 0.06 0.08 -0.29 12 6 -0.02 0.00 -0.10 0.05 0.00 -0.05 0.03 0.03 -0.13 13 6 0.06 0.02 0.22 -0.04 0.18 -0.02 0.13 -0.01 0.10 14 1 -0.07 -0.01 -0.31 0.19 -0.01 -0.17 -0.06 0.02 -0.29 15 1 0.07 0.03 0.26 0.02 0.32 -0.11 0.11 -0.06 0.13 16 1 0.11 0.03 0.44 -0.18 0.19 0.11 0.23 -0.01 0.27 4 5 6 A A A Frequencies -- 220.6682 348.8484 394.4864 Red. masses -- 1.7640 2.4938 1.9818 Frc consts -- 0.0506 0.1788 0.1817 IR Inten -- 0.1575 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.03 0.16 0.00 -0.02 0.08 -0.05 -0.03 2 1 0.08 0.12 0.26 0.21 0.00 0.18 -0.08 -0.30 -0.12 3 1 -0.17 0.03 -0.27 0.11 -0.01 -0.28 0.38 -0.06 0.01 4 6 0.04 -0.01 0.10 0.17 -0.01 0.04 -0.02 0.15 0.01 5 6 -0.02 -0.04 -0.13 0.07 -0.09 0.00 -0.06 0.04 0.07 6 1 0.17 0.00 0.41 0.30 0.00 0.29 -0.12 0.14 -0.10 7 6 -0.02 -0.04 -0.13 -0.07 0.09 0.00 0.06 -0.04 -0.07 8 1 -0.10 0.04 -0.13 0.11 -0.22 -0.02 -0.09 -0.17 0.01 9 1 -0.03 -0.04 -0.20 0.06 -0.08 0.16 -0.23 0.06 0.23 10 1 -0.10 0.04 -0.13 -0.11 0.22 0.02 0.09 0.17 -0.01 11 1 -0.03 -0.04 -0.20 -0.06 0.08 -0.16 0.23 -0.06 -0.23 12 6 0.04 -0.01 0.10 -0.17 0.01 -0.04 0.02 -0.15 -0.01 13 6 -0.01 0.05 0.03 -0.16 0.00 0.02 -0.08 0.05 0.03 14 1 0.17 0.00 0.41 -0.30 0.00 -0.29 0.12 -0.14 0.10 15 1 0.08 0.12 0.26 -0.21 0.00 -0.18 0.08 0.30 0.12 16 1 -0.17 0.03 -0.27 -0.11 0.01 0.28 -0.38 0.06 -0.01 7 8 9 A A A Frequencies -- 462.2717 625.6957 669.5184 Red. masses -- 1.9605 1.5557 1.4847 Frc consts -- 0.2468 0.3588 0.3921 IR Inten -- 2.8984 0.0000 20.0042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.03 0.02 0.03 0.01 -0.03 -0.01 -0.01 0.02 2 1 0.00 0.26 -0.11 -0.05 0.05 -0.49 0.13 0.05 0.47 3 1 -0.33 0.04 0.18 0.06 0.03 0.31 -0.14 -0.02 -0.28 4 6 0.00 -0.13 0.00 0.08 -0.03 0.11 -0.04 -0.02 -0.12 5 6 0.10 0.06 -0.01 0.03 0.01 0.04 0.03 0.03 0.05 6 1 -0.04 -0.13 -0.09 0.03 -0.05 -0.23 0.01 0.00 0.21 7 6 0.10 0.06 -0.01 -0.03 -0.01 -0.04 0.03 0.03 0.05 8 1 0.06 0.28 0.03 -0.09 0.19 0.05 0.18 -0.13 0.05 9 1 0.30 0.04 -0.19 0.11 0.00 -0.11 0.06 0.03 0.19 10 1 0.06 0.28 0.03 0.09 -0.19 -0.05 0.18 -0.13 0.05 11 1 0.30 0.04 -0.19 -0.11 0.00 0.11 0.06 0.03 0.19 12 6 0.00 -0.13 0.00 -0.08 0.03 -0.11 -0.04 -0.02 -0.12 13 6 -0.10 0.03 0.02 -0.03 -0.01 0.03 -0.01 -0.01 0.02 14 1 -0.04 -0.13 -0.09 -0.03 0.05 0.23 0.01 0.00 0.21 15 1 0.00 0.26 -0.11 0.05 -0.05 0.49 0.13 0.05 0.47 16 1 -0.33 0.04 0.18 -0.06 -0.03 -0.31 -0.14 -0.02 -0.28 10 11 12 A A A Frequencies -- 788.3935 938.1551 938.4373 Red. masses -- 1.2171 1.9923 1.3476 Frc consts -- 0.4457 1.0331 0.6993 IR Inten -- 4.0246 12.7550 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.11 0.03 -0.03 -0.01 -0.02 -0.11 2 1 0.00 -0.06 0.10 -0.24 -0.32 0.30 0.20 0.11 0.46 3 1 0.10 0.01 -0.05 0.32 0.02 0.17 0.03 0.01 0.46 4 6 -0.01 0.01 -0.04 -0.06 0.06 0.04 0.02 -0.01 0.03 5 6 -0.04 -0.05 0.06 0.13 -0.06 -0.04 -0.01 0.03 0.02 6 1 0.09 0.01 0.00 0.04 0.06 -0.02 -0.05 -0.01 0.00 7 6 -0.04 -0.05 0.06 0.13 -0.06 -0.04 0.01 -0.03 -0.02 8 1 0.16 0.40 0.23 0.15 -0.07 -0.04 -0.02 0.00 0.01 9 1 -0.05 -0.06 -0.45 0.17 -0.07 -0.04 -0.05 0.03 0.03 10 1 0.16 0.40 0.23 0.15 -0.07 -0.04 0.02 0.00 -0.01 11 1 -0.05 -0.06 -0.45 0.17 -0.07 -0.04 0.05 -0.03 -0.03 12 6 -0.01 0.01 -0.04 -0.06 0.06 0.04 -0.02 0.01 -0.03 13 6 0.02 0.01 0.00 -0.11 0.03 -0.03 0.01 0.02 0.11 14 1 0.09 0.01 0.00 0.04 0.06 -0.02 0.05 0.01 0.00 15 1 0.00 -0.06 0.10 -0.24 -0.32 0.30 -0.20 -0.11 -0.46 16 1 0.10 0.01 -0.05 0.32 0.02 0.17 -0.03 -0.01 -0.46 13 14 15 A A A Frequencies -- 939.9574 941.3946 1002.2005 Red. masses -- 1.4281 1.4210 1.8522 Frc consts -- 0.7434 0.7420 1.0961 IR Inten -- 60.9068 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.12 0.06 -0.05 0.02 0.06 0.01 0.00 2 1 -0.23 -0.14 -0.42 0.21 0.31 -0.18 0.14 0.08 0.15 3 1 -0.02 -0.02 -0.47 -0.38 -0.03 -0.06 -0.02 0.00 -0.24 4 6 -0.03 0.02 -0.03 0.02 -0.02 -0.03 0.02 -0.05 -0.06 5 6 0.05 -0.02 -0.01 0.00 0.10 0.04 -0.15 -0.02 0.08 6 1 0.02 0.02 0.01 -0.23 -0.02 0.07 0.14 -0.05 -0.21 7 6 0.05 -0.02 -0.01 0.00 -0.10 -0.04 0.15 0.02 -0.08 8 1 0.07 -0.02 -0.01 0.04 -0.11 0.00 -0.38 0.31 0.09 9 1 0.06 -0.03 -0.02 -0.19 0.12 0.18 -0.03 -0.04 -0.22 10 1 0.07 -0.02 -0.01 -0.04 0.11 0.00 0.38 -0.31 -0.09 11 1 0.06 -0.03 -0.02 0.19 -0.12 -0.18 0.03 0.04 0.22 12 6 -0.03 0.02 -0.03 -0.02 0.02 0.03 -0.02 0.05 0.06 13 6 -0.01 0.02 0.12 -0.06 0.05 -0.02 -0.06 -0.01 0.00 14 1 0.02 0.02 0.01 0.23 0.02 -0.07 -0.14 0.05 0.21 15 1 -0.23 -0.14 -0.42 -0.21 -0.31 0.18 -0.14 -0.08 -0.15 16 1 -0.02 -0.02 -0.47 0.38 0.03 0.06 0.02 0.00 0.24 16 17 18 A A A Frequencies -- 1033.8639 1035.8373 1042.5853 Red. masses -- 2.5000 1.0877 1.3194 Frc consts -- 1.5744 0.6876 0.8450 IR Inten -- 0.0000 19.7093 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.00 0.01 -0.01 0.01 0.01 0.01 2 1 -0.03 -0.09 0.26 0.03 -0.03 0.24 -0.05 -0.02 -0.18 3 1 0.02 0.00 -0.27 -0.02 -0.01 -0.34 0.10 0.02 0.27 4 6 -0.02 0.01 -0.02 0.02 -0.01 0.05 -0.02 -0.01 -0.09 5 6 0.15 0.07 0.20 -0.01 0.00 0.01 0.00 0.01 0.07 6 1 -0.04 0.00 -0.22 -0.05 -0.04 -0.54 0.20 0.02 0.55 7 6 -0.15 -0.07 -0.20 -0.01 0.00 0.01 0.00 -0.01 -0.07 8 1 0.15 0.17 0.23 -0.11 0.05 -0.01 -0.03 0.09 0.08 9 1 0.35 0.04 0.11 0.08 -0.01 0.03 0.05 0.00 -0.06 10 1 -0.15 -0.17 -0.23 -0.11 0.05 -0.01 0.03 -0.09 -0.08 11 1 -0.35 -0.04 -0.11 0.08 -0.01 0.03 -0.05 0.00 0.06 12 6 0.02 -0.01 0.02 0.02 -0.01 0.05 0.02 0.01 0.09 13 6 0.03 -0.02 -0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.01 14 1 0.04 0.00 0.22 -0.05 -0.04 -0.54 -0.20 -0.02 -0.55 15 1 0.03 0.09 -0.26 0.03 -0.03 0.24 0.05 0.02 0.18 16 1 -0.02 0.00 0.27 -0.02 -0.01 -0.34 -0.10 -0.02 -0.27 19 20 21 A A A Frequencies -- 1068.1492 1203.2399 1250.6551 Red. masses -- 1.3465 2.0967 1.4149 Frc consts -- 0.9051 1.7885 1.3039 IR Inten -- 9.5893 0.0000 0.5898 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.00 0.05 -0.06 -0.01 -0.04 0.03 0.01 2 1 -0.13 -0.17 0.00 0.18 0.21 -0.06 -0.13 -0.14 0.00 3 1 0.29 0.04 0.01 -0.26 -0.03 0.07 0.14 0.02 -0.02 4 6 0.02 -0.07 -0.04 -0.06 0.13 0.01 0.06 -0.08 0.02 5 6 -0.06 0.04 0.02 0.02 -0.15 0.02 -0.03 0.07 -0.03 6 1 0.40 -0.07 0.09 -0.29 0.13 0.06 0.07 -0.08 -0.06 7 6 -0.06 0.04 0.02 -0.02 0.15 -0.02 -0.03 0.07 -0.03 8 1 -0.30 0.06 -0.05 0.07 0.15 0.11 0.45 -0.11 0.08 9 1 0.27 0.01 0.13 0.24 -0.17 -0.25 -0.42 0.11 0.03 10 1 -0.30 0.06 -0.05 -0.07 -0.15 -0.11 0.45 -0.11 0.08 11 1 0.27 0.01 0.13 -0.24 0.17 0.25 -0.42 0.11 0.03 12 6 0.02 -0.07 -0.04 0.06 -0.13 -0.01 0.06 -0.08 0.02 13 6 -0.01 0.05 0.00 -0.05 0.06 0.01 -0.04 0.03 0.01 14 1 0.40 -0.07 0.09 0.29 -0.13 -0.06 0.07 -0.08 -0.06 15 1 -0.13 -0.17 0.00 -0.18 -0.21 0.06 -0.13 -0.14 0.00 16 1 0.29 0.04 0.01 0.26 0.03 -0.07 0.14 0.02 -0.02 22 23 24 A A A Frequencies -- 1289.2014 1323.3431 1338.6743 Red. masses -- 1.2802 1.1082 1.2604 Frc consts -- 1.2537 1.1435 1.3308 IR Inten -- 6.4568 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 0.02 0.03 -0.01 0.01 0.07 -0.01 2 1 0.06 0.08 -0.07 0.04 0.06 -0.01 -0.03 -0.02 0.01 3 1 -0.07 -0.02 0.04 0.14 0.03 -0.04 0.25 0.06 -0.07 4 6 -0.02 0.03 0.03 -0.02 -0.01 -0.01 0.02 -0.06 0.00 5 6 -0.08 -0.01 -0.04 0.03 0.02 -0.03 -0.01 -0.04 0.02 6 1 0.18 0.03 -0.07 -0.26 -0.01 0.10 -0.53 -0.07 0.13 7 6 -0.08 -0.01 -0.04 -0.03 -0.02 0.03 0.01 0.04 -0.02 8 1 0.44 -0.03 0.11 -0.45 -0.03 -0.20 0.18 0.04 0.10 9 1 0.45 -0.05 0.14 0.35 -0.01 0.15 -0.23 -0.02 -0.14 10 1 0.44 -0.03 0.11 0.45 0.03 0.20 -0.18 -0.04 -0.10 11 1 0.45 -0.05 0.14 -0.35 0.01 -0.15 0.23 0.02 0.14 12 6 -0.02 0.03 0.03 0.02 0.01 0.01 -0.02 0.06 0.00 13 6 0.01 -0.03 0.00 -0.02 -0.03 0.01 -0.01 -0.07 0.01 14 1 0.18 0.03 -0.07 0.26 0.01 -0.10 0.53 0.07 -0.13 15 1 0.06 0.08 -0.07 -0.04 -0.06 0.01 0.03 0.02 -0.01 16 1 -0.07 -0.02 0.04 -0.14 -0.03 0.04 -0.25 -0.06 0.07 25 26 27 A A A Frequencies -- 1342.6149 1384.5530 1473.7677 Red. masses -- 1.2415 1.4048 1.1815 Frc consts -- 1.3186 1.5867 1.5120 IR Inten -- 1.3927 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 0.01 -0.01 -0.01 0.01 -0.01 -0.02 0.01 2 1 -0.03 -0.06 0.02 -0.07 -0.11 0.05 0.22 0.40 -0.08 3 1 -0.30 -0.06 0.08 -0.14 -0.01 0.01 0.39 -0.03 -0.11 4 6 0.01 0.06 -0.01 0.01 0.02 -0.02 -0.07 -0.01 0.02 5 6 0.03 0.02 0.01 0.12 -0.03 0.02 0.03 0.01 0.01 6 1 0.55 0.06 -0.15 0.00 0.02 -0.01 0.17 -0.01 -0.06 7 6 0.03 0.02 0.01 -0.12 0.03 -0.02 -0.03 -0.01 -0.01 8 1 -0.07 0.00 -0.03 -0.41 0.00 -0.14 0.01 -0.17 -0.05 9 1 -0.21 0.05 -0.03 -0.45 0.02 -0.21 -0.09 0.01 -0.19 10 1 -0.07 0.00 -0.03 0.41 0.00 0.14 -0.01 0.17 0.05 11 1 -0.21 0.05 -0.03 0.45 -0.02 0.21 0.09 -0.01 0.19 12 6 0.01 0.06 -0.01 -0.01 -0.02 0.02 0.07 0.01 -0.02 13 6 -0.03 -0.07 0.01 0.01 0.01 -0.01 0.01 0.02 -0.01 14 1 0.55 0.06 -0.15 0.00 -0.02 0.01 -0.17 0.01 0.06 15 1 -0.03 -0.06 0.02 0.07 0.11 -0.05 -0.22 -0.40 0.08 16 1 -0.30 -0.06 0.08 0.14 0.01 -0.01 -0.39 0.03 0.11 28 29 30 A A A Frequencies -- 1476.1861 1509.2481 1523.6872 Red. masses -- 1.1824 1.1104 1.1070 Frc consts -- 1.5181 1.4902 1.5142 IR Inten -- 1.5104 0.0000 5.6261 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 2 1 -0.23 -0.42 0.08 -0.07 -0.12 0.03 0.04 0.08 -0.02 3 1 -0.41 0.03 0.11 -0.12 0.01 0.02 0.08 -0.01 -0.01 4 6 0.07 0.01 -0.02 0.02 0.00 0.00 -0.01 0.00 0.00 5 6 -0.03 -0.01 -0.01 -0.03 0.04 0.04 0.02 -0.04 -0.05 6 1 -0.20 0.01 0.06 -0.05 0.00 0.00 0.02 0.00 0.02 7 6 -0.03 -0.01 -0.01 0.03 -0.04 -0.04 0.02 -0.04 -0.05 8 1 -0.01 0.11 0.04 0.02 -0.47 -0.09 0.00 0.48 0.10 9 1 0.08 -0.02 0.11 0.20 -0.01 -0.44 -0.16 0.00 0.46 10 1 -0.01 0.11 0.04 -0.02 0.47 0.09 0.00 0.48 0.10 11 1 0.08 -0.02 0.11 -0.20 0.01 0.44 -0.16 0.00 0.46 12 6 0.07 0.01 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 13 6 0.02 0.02 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 14 1 -0.20 0.01 0.06 0.05 0.00 0.00 0.02 0.00 0.02 15 1 -0.23 -0.42 0.08 0.07 0.12 -0.03 0.04 0.08 -0.02 16 1 -0.41 0.03 0.11 0.12 -0.01 -0.02 0.08 -0.01 -0.01 31 32 33 A A A Frequencies -- 1731.0693 1734.3108 3021.8666 Red. masses -- 4.4524 4.5022 1.0618 Frc consts -- 7.8610 7.9786 5.7130 IR Inten -- 0.0000 18.1306 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.12 -0.07 -0.22 -0.12 0.07 0.00 0.00 0.00 2 1 0.02 -0.32 0.00 -0.03 0.32 -0.01 0.00 0.00 0.00 3 1 -0.31 0.18 0.07 0.30 -0.17 -0.07 0.00 -0.01 0.00 4 6 -0.26 -0.10 0.08 0.27 0.10 -0.08 0.00 0.00 0.00 5 6 0.04 0.01 -0.01 -0.05 0.00 0.01 0.01 -0.01 -0.05 6 1 0.25 -0.13 -0.06 -0.26 0.13 0.06 0.00 0.02 0.00 7 6 -0.04 -0.01 0.01 -0.05 0.00 0.01 -0.01 0.01 0.05 8 1 0.10 -0.03 0.01 -0.07 0.03 0.01 -0.18 -0.16 0.58 9 1 -0.11 0.02 0.02 0.13 -0.02 -0.01 0.04 0.32 -0.02 10 1 -0.10 0.03 -0.01 -0.07 0.03 0.01 0.18 0.16 -0.58 11 1 0.11 -0.02 -0.02 0.13 -0.02 -0.01 -0.04 -0.32 0.02 12 6 0.26 0.10 -0.08 0.27 0.10 -0.08 0.00 0.00 0.00 13 6 -0.23 -0.12 0.07 -0.22 -0.12 0.07 0.00 0.00 0.00 14 1 -0.25 0.13 0.06 -0.26 0.13 0.06 0.00 -0.02 0.00 15 1 -0.02 0.32 0.00 -0.03 0.32 -0.01 0.00 0.00 0.00 16 1 0.31 -0.18 -0.07 0.30 -0.17 -0.07 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 3031.4712 3060.2644 3080.2245 Red. masses -- 1.0613 1.0983 1.1026 Frc consts -- 5.7462 6.0604 6.1635 IR Inten -- 53.5905 0.0000 35.8002 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 3 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 6 0.01 -0.02 -0.04 -0.01 -0.06 0.02 -0.01 -0.06 0.03 6 1 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 0.01 7 6 0.01 -0.02 -0.04 0.01 0.06 -0.02 -0.01 -0.06 0.03 8 1 -0.17 -0.15 0.55 0.09 0.07 -0.29 0.11 0.08 -0.35 9 1 0.04 0.38 -0.02 0.06 0.63 -0.01 0.06 0.58 -0.01 10 1 -0.17 -0.15 0.55 -0.09 -0.07 0.29 0.11 0.08 -0.35 11 1 0.04 0.38 -0.02 -0.06 -0.63 0.01 0.06 0.58 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.12 0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 16 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 3135.8339 3136.9245 3155.4692 Red. masses -- 1.0834 1.0834 1.0662 Frc consts -- 6.2771 6.2813 6.2550 IR Inten -- 0.0000 56.1513 14.7131 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.03 0.01 2 1 0.14 -0.09 -0.03 0.14 -0.08 -0.03 0.34 -0.21 -0.08 3 1 0.00 0.10 0.00 0.00 0.09 0.00 0.01 0.55 -0.03 4 6 0.00 -0.06 0.00 0.00 -0.06 0.00 0.01 0.02 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 1 -0.01 0.67 -0.03 -0.01 0.67 -0.03 0.00 -0.16 0.01 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.01 0.01 -0.03 0.02 0.01 -0.05 -0.01 0.00 0.01 9 1 0.00 0.04 0.00 0.01 0.10 0.00 0.00 -0.01 0.00 10 1 -0.01 -0.01 0.03 0.02 0.01 -0.05 -0.01 0.00 0.01 11 1 0.00 -0.04 0.00 0.01 0.10 0.00 0.00 -0.01 0.00 12 6 0.00 0.06 0.00 0.00 -0.06 0.00 0.01 0.02 0.00 13 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.03 0.01 14 1 0.01 -0.67 0.03 -0.01 0.67 -0.03 0.00 -0.16 0.01 15 1 -0.14 0.09 0.03 0.14 -0.08 -0.03 0.34 -0.21 -0.08 16 1 0.00 -0.10 0.00 0.00 0.09 0.00 0.01 0.55 -0.03 40 41 42 A A A Frequencies -- 3155.7269 3233.8747 3233.9020 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2576 6.8734 6.8736 IR Inten -- 0.0000 0.0001 45.4740 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.01 0.04 -0.06 -0.01 -0.04 0.06 0.01 2 1 -0.34 0.21 0.08 -0.47 0.27 0.11 0.47 -0.27 -0.11 3 1 -0.01 -0.55 0.03 0.02 0.43 -0.02 -0.02 -0.42 0.02 4 6 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.17 -0.01 0.00 0.08 0.00 0.00 -0.08 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 10 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 12 6 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 6 -0.04 -0.03 0.01 -0.04 0.06 0.01 -0.04 0.06 0.01 14 1 0.00 -0.17 0.01 0.00 -0.08 0.00 0.00 -0.08 0.00 15 1 0.34 -0.21 -0.08 0.47 -0.27 -0.11 0.47 -0.27 -0.11 16 1 0.01 0.55 -0.03 -0.02 -0.42 0.02 -0.02 -0.43 0.02 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 110.874731352.100421373.11112 X 0.99998 0.00351 -0.00546 Y -0.00345 0.99993 0.01144 Z 0.00550 -0.01142 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78119 0.06406 0.06308 Rotational constants (GHZ): 16.27730 1.33477 1.31434 Zero-point vibrational energy 374151.6 (Joules/Mol) 89.42439 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.88 116.54 174.68 317.49 501.91 (Kelvin) 567.58 665.11 900.24 963.29 1134.32 1349.79 1350.20 1352.39 1354.46 1441.94 1487.50 1490.34 1500.05 1536.83 1731.19 1799.41 1854.87 1903.99 1926.05 1931.72 1992.06 2120.42 2123.90 2171.47 2192.24 2490.62 2495.28 4347.79 4361.61 4403.03 4431.75 4511.76 4513.33 4540.01 4540.38 4652.82 4652.86 Zero-point correction= 0.142507 (Hartree/Particle) Thermal correction to Energy= 0.149853 Thermal correction to Enthalpy= 0.150797 Thermal correction to Gibbs Free Energy= 0.110933 Sum of electronic and zero-point Energies= -234.469204 Sum of electronic and thermal Energies= -234.461857 Sum of electronic and thermal Enthalpies= -234.460913 Sum of electronic and thermal Free Energies= -234.500777 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.034 25.460 83.902 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.257 19.498 17.949 Vibration 1 0.599 1.966 4.036 Vibration 2 0.600 1.962 3.867 Vibration 3 0.609 1.931 3.078 Vibration 4 0.647 1.810 1.954 Vibration 5 0.726 1.578 1.171 Vibration 6 0.761 1.482 0.983 Vibration 7 0.820 1.334 0.760 Q Log10(Q) Ln(Q) Total Bot 0.942861D-51 -51.025552 -117.490677 Total V=0 0.333349D+15 14.522899 33.440212 Vib (Bot) 0.198623D-63 -63.701970 -146.679206 Vib (Bot) 1 0.277467D+01 0.443211 1.020531 Vib (Bot) 2 0.254213D+01 0.405197 0.933001 Vib (Bot) 3 0.168264D+01 0.225991 0.520363 Vib (Bot) 4 0.896134D+00 -0.047627 -0.109665 Vib (Bot) 5 0.529277D+00 -0.276317 -0.636244 Vib (Bot) 6 0.453635D+00 -0.343294 -0.790463 Vib (Bot) 7 0.367248D+00 -0.435041 -1.001719 Vib (V=0) 0.702234D+02 1.846482 4.251682 Vib (V=0) 1 0.331936D+01 0.521054 1.199771 Vib (V=0) 2 0.309083D+01 0.490075 1.128440 Vib (V=0) 3 0.225535D+01 0.353215 0.813307 Vib (V=0) 4 0.152619D+01 0.183607 0.422771 Vib (V=0) 5 0.122810D+01 0.089235 0.205471 Vib (V=0) 6 0.117512D+01 0.070082 0.161369 Vib (V=0) 7 0.112038D+01 0.049365 0.113668 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162413D+06 5.210620 11.997896 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014987 -0.000014074 -0.000004743 2 1 0.000009635 0.000008287 0.000009595 3 1 0.000002472 0.000006088 0.000004883 4 6 0.000021938 0.000004745 -0.000028120 5 6 -0.000014613 0.000018743 0.000035277 6 1 -0.000008618 -0.000000202 0.000017331 7 6 0.000014631 -0.000018670 -0.000035484 8 1 -0.000008643 0.000003683 -0.000002481 9 1 0.000000660 -0.000004415 -0.000008744 10 1 0.000008697 -0.000003733 0.000002446 11 1 -0.000000712 0.000004512 0.000008758 12 6 -0.000021941 -0.000004813 0.000028452 13 6 0.000014952 0.000014059 0.000004908 14 1 0.000008703 0.000000170 -0.000017453 15 1 -0.000009672 -0.000008291 -0.000009685 16 1 -0.000002503 -0.000006090 -0.000004939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035484 RMS 0.000013627 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 --- 0.00054 0.00068 0.00135 0.00353 0.01124 Eigenvalues --- 0.01252 0.01452 0.02853 0.02992 0.03447 Eigenvalues --- 0.04583 0.04837 0.06021 0.06189 0.06673 Eigenvalues --- 0.07623 0.08229 0.08784 0.08859 0.11710 Eigenvalues --- 0.13024 0.14217 0.15229 0.17131 0.17256 Eigenvalues --- 0.20256 0.21387 0.24099 0.30965 0.43241 Eigenvalues --- 0.50994 0.58334 0.58603 0.69771 0.74508 Eigenvalues --- 0.81633 0.82359 0.84124 0.95201 0.96786 Eigenvalues --- 1.48136 1.48157 Angle between quadratic step and forces= 62.33 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 -0.000002 0.000009 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 5.66762 -0.00001 0.00000 -0.00010 -0.00010 5.66752 Y1 0.38393 -0.00001 0.00000 -0.00004 -0.00007 0.38387 Z1 -0.28407 0.00000 0.00000 -0.00014 -0.00020 -0.28427 X2 7.41225 0.00001 0.00000 0.00012 0.00011 7.41237 Y2 -0.61709 0.00001 0.00000 0.00022 0.00019 -0.61690 Z2 -0.69939 0.00001 0.00000 0.00010 0.00003 -0.69936 X3 5.73886 0.00000 0.00000 -0.00020 -0.00020 5.73866 Y3 2.43659 0.00001 0.00000 -0.00001 -0.00004 2.43655 Z3 -0.39677 0.00000 0.00000 0.00002 -0.00004 -0.39680 X4 3.55166 0.00002 0.00000 -0.00004 -0.00004 3.55162 Y4 -0.83346 0.00000 0.00000 -0.00008 -0.00010 -0.83355 Z4 0.34122 -0.00003 0.00000 -0.00009 -0.00012 0.34110 X5 1.05881 -0.00001 0.00000 -0.00004 -0.00003 1.05878 Y5 0.40089 0.00002 0.00000 -0.00003 -0.00004 0.40086 Z5 0.92616 0.00004 0.00000 0.00009 0.00008 0.92624 X6 3.57220 -0.00001 0.00000 -0.00014 -0.00015 3.57205 Y6 -2.89494 0.00000 0.00000 -0.00007 -0.00009 -2.89502 Z6 0.42620 0.00002 0.00000 0.00031 0.00027 0.42647 X7 -1.05881 0.00001 0.00000 0.00004 0.00003 -1.05878 Y7 -0.40089 -0.00002 0.00000 0.00003 0.00003 -0.40086 Z7 -0.92616 -0.00004 0.00000 -0.00009 -0.00008 -0.92624 X8 0.46033 -0.00001 0.00000 -0.00018 -0.00015 0.46018 Y8 -0.10060 0.00000 0.00000 -0.00013 -0.00013 -0.10073 Z8 2.85205 0.00000 0.00000 0.00001 0.00000 2.85205 X9 1.27276 0.00000 0.00000 0.00001 0.00003 1.27278 Y9 2.46434 0.00000 0.00000 -0.00006 -0.00006 2.46428 Z9 0.88824 -0.00001 0.00000 0.00005 0.00004 0.88828 X10 -0.46033 0.00001 0.00000 0.00018 0.00015 -0.46018 Y10 0.10060 0.00000 0.00000 0.00012 0.00012 0.10073 Z10 -2.85204 0.00000 0.00000 -0.00001 -0.00001 -2.85205 X11 -1.27275 0.00000 0.00000 -0.00001 -0.00003 -1.27278 Y11 -2.46434 0.00000 0.00000 0.00005 0.00006 -2.46428 Z11 -0.88824 0.00001 0.00000 -0.00005 -0.00004 -0.88828 X12 -3.55166 -0.00002 0.00000 0.00004 0.00004 -3.55162 Y12 0.83346 0.00000 0.00000 0.00008 0.00009 0.83355 Z12 -0.34122 0.00003 0.00000 0.00009 0.00012 -0.34110 X13 -5.66762 0.00001 0.00000 0.00010 0.00010 -5.66752 Y13 -0.38394 0.00001 0.00000 0.00004 0.00007 -0.38387 Z13 0.28407 0.00000 0.00000 0.00015 0.00020 0.28427 X14 -3.57221 0.00001 0.00000 0.00014 0.00015 -3.57205 Y14 2.89494 0.00000 0.00000 0.00007 0.00008 2.89502 Z14 -0.42619 -0.00002 0.00000 -0.00032 -0.00028 -0.42647 X15 -7.41225 -0.00001 0.00000 -0.00012 -0.00011 -7.41237 Y15 0.61708 -0.00001 0.00000 -0.00022 -0.00018 0.61690 Z15 0.69939 -0.00001 0.00000 -0.00010 -0.00003 0.69936 X16 -5.73886 0.00000 0.00000 0.00020 0.00020 -5.73866 Y16 -2.43659 -0.00001 0.00000 0.00001 0.00004 -2.43655 Z16 0.39676 0.00000 0.00000 -0.00001 0.00005 0.39681 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000283 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-1.597413D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP87|Freq|RB3LYP|6-31G(d)|C6H10|NY210|23-Oct-2012|0||# freq b3lyp/6-31g(d) geom=connectivity||hexadiene_antifrequency||0,1|C, 2.9991758,0.20316834,-0.15032596|H,3.92239498,-0.32654868,-0.37009975| H,3.03687282,1.28938714,-0.20996008|C,1.87945682,-0.44104627,0.1805679 4|C,0.56029915,0.21214361,0.4901032|H,1.89032828,-1.53193383,0.2255358 5|C,-0.56029873,-0.21214184,-0.49010145|H,0.24359713,-0.0532346,1.5092 3733|H,0.67351383,1.30407359,0.47003519|H,-0.24359654,0.05323777,-1.50 923515|H,-0.6735121,-1.30407211,-0.47003477|C,-1.87945731,0.44104658,- 0.18056729|C,-2.99917595,-0.20317032,0.15032315|H,-1.89033005,1.531934 36,-0.22553011|H,-3.92239559,0.32654497,0.37009912|H,-3.03687141,-1.28 938931,0.20995477||Version=EM64W-G09RevC.01|State=1-A|HF=-234.6117104| RMSD=2.419e-009|RMSF=1.363e-005|ZeroPoint=0.1425068|Thermal=0.1498532| Dipole=0.0000006,0.0000003,0.0000013|DipoleDeriv=-0.1430245,-0.0606052 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THE LARGE CHUNKS RISE TO THE TOP. Job cpu time: 0 days 0 hours 4 minutes 48.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 23 13:16:55 2012.