Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09/g09/l1.exe /home/scan-user-1/run/22271/Gau-19733.inp -scrdir=/home/scan-user-1/run/22271/ Entering Link 1 = /apps/gaussian/g09/g09/l1.exe PID= 19734. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 17-Dec-2009 ****************************************** %nprocshared=2 Will use up to 2 processors via shared memory. %mem=3600MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3283751.cx1/rwf --------------------------------------- # 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; ------------------------------------------------- Title Card Required ------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 2 B8 1 A7 3 D6 0 H 3 B9 2 A8 1 D7 0 H 3 B10 2 A9 1 D8 0 H 4 B11 3 A10 2 D9 0 H 4 B12 3 A11 2 D10 0 H 5 B13 4 A12 3 D11 0 H 6 B14 5 A13 4 D12 0 H 6 B15 5 A14 4 D13 0 Variables: B1 1.33352 B2 1.50421 B3 1.54808 B4 1.50421 B5 1.33352 B6 1.08851 B7 1.08685 B8 1.09187 B9 1.09971 B10 1.09797 B11 1.09797 B12 1.09971 B13 1.09187 B14 1.08685 B15 1.08851 A1 125.28577 A2 112.6751 A3 112.67508 A4 125.2857 A5 121.65147 A6 121.86909 A7 118.98097 A8 109.7837 A9 109.73457 A10 109.61094 A11 108.19066 A12 115.72859 A13 121.8691 A14 121.65148 D1 -118.58805 D2 180. D3 118.58777 D4 -0.71873 D5 179.5644 D6 -179.17734 D7 120.75901 D8 3.84556 D9 -57.49708 D10 58.43859 D11 -60.61286 D12 -179.56378 D13 0.71877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.3335 calculate D2E/DX2 analytically ! ! B2 1.5042 calculate D2E/DX2 analytically ! ! B3 1.5481 calculate D2E/DX2 analytically ! ! B4 1.5042 calculate D2E/DX2 analytically ! ! B5 1.3335 calculate D2E/DX2 analytically ! ! B6 1.0885 calculate D2E/DX2 analytically ! ! B7 1.0868 calculate D2E/DX2 analytically ! ! B8 1.0919 calculate D2E/DX2 analytically ! ! B9 1.0997 calculate D2E/DX2 analytically ! ! B10 1.098 calculate D2E/DX2 analytically ! ! B11 1.098 calculate D2E/DX2 analytically ! ! B12 1.0997 calculate D2E/DX2 analytically ! ! B13 1.0919 calculate D2E/DX2 analytically ! ! B14 1.0868 calculate D2E/DX2 analytically ! ! B15 1.0885 calculate D2E/DX2 analytically ! ! A1 125.2858 calculate D2E/DX2 analytically ! ! A2 112.6751 calculate D2E/DX2 analytically ! ! A3 112.6751 calculate D2E/DX2 analytically ! ! A4 125.2857 calculate D2E/DX2 analytically ! ! A5 121.6515 calculate D2E/DX2 analytically ! ! A6 121.8691 calculate D2E/DX2 analytically ! ! A7 118.981 calculate D2E/DX2 analytically ! ! A8 109.7837 calculate D2E/DX2 analytically ! ! A9 109.7346 calculate D2E/DX2 analytically ! ! A10 109.6109 calculate D2E/DX2 analytically ! ! A11 108.1907 calculate D2E/DX2 analytically ! ! A12 115.7286 calculate D2E/DX2 analytically ! ! A13 121.8691 calculate D2E/DX2 analytically ! ! A14 121.6515 calculate D2E/DX2 analytically ! ! D1 -118.5881 calculate D2E/DX2 analytically ! ! D2 180.0 calculate D2E/DX2 analytically ! ! D3 118.5878 calculate D2E/DX2 analytically ! ! D4 -0.7187 calculate D2E/DX2 analytically ! ! D5 179.5644 calculate D2E/DX2 analytically ! ! D6 -179.1773 calculate D2E/DX2 analytically ! ! D7 120.759 calculate D2E/DX2 analytically ! ! D8 3.8456 calculate D2E/DX2 analytically ! ! D9 -57.4971 calculate D2E/DX2 analytically ! ! D10 58.4386 calculate D2E/DX2 analytically ! ! D11 -60.6129 calculate D2E/DX2 analytically ! ! D12 -179.5638 calculate D2E/DX2 analytically ! ! D13 0.7188 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.333519 3 6 0 1.227858 0.000000 2.202433 4 6 0 1.320174 -1.254274 3.105113 5 6 0 2.548033 -1.254274 3.974028 6 6 0 2.548032 -1.254268 5.307547 7 1 0 0.926525 0.011623 -0.571195 8 1 0 -0.922985 -0.007017 -0.573833 9 1 0 -0.955047 -0.013714 1.862550 10 1 0 1.225983 0.889232 2.849445 11 1 0 2.126139 0.069313 1.574884 12 1 0 0.421894 -1.323586 3.732664 13 1 0 1.322048 -2.143505 2.458101 14 1 0 3.503079 -1.240556 3.444997 15 1 0 3.471015 -1.247241 5.881381 16 1 0 1.621506 -1.265887 5.878741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333519 0.000000 3 C 2.521577 1.504210 0.000000 4 C 3.599693 2.540592 1.548082 0.000000 5 C 4.884524 3.877881 2.540593 1.504211 0.000000 6 C 6.019610 4.884521 3.599691 2.521576 1.333519 7 H 1.088507 2.118141 2.789973 3.908030 4.989071 8 H 1.086846 2.118949 3.511956 4.485762 5.855481 9 H 2.093178 1.091868 2.209249 2.873949 4.274213 10 H 3.226934 2.142848 1.099710 2.160754 2.758101 11 H 2.646797 2.140918 1.097967 2.177857 2.772321 12 H 3.982795 2.772322 2.177857 1.097967 2.140917 13 H 3.519188 2.758099 2.160753 1.099709 2.142849 14 H 5.067400 4.274211 2.873947 2.209249 1.091867 15 H 6.942204 5.855476 4.485757 3.511955 2.118948 16 H 6.228270 4.989067 3.908026 2.789973 2.118141 6 7 8 9 10 6 C 0.000000 7 H 6.228272 0.000000 8 H 6.942206 1.849606 0.000000 9 H 5.067399 3.076373 2.436604 0.000000 10 H 3.519186 3.544101 4.140068 2.558547 0.000000 11 H 3.982791 2.459280 3.730948 3.095699 1.762684 12 H 2.646794 4.534384 4.699785 2.666282 2.514596 13 H 3.226936 3.738670 4.335595 3.174249 3.059391 14 H 2.093178 4.933192 6.104315 4.887143 3.174247 15 H 1.086845 7.049461 7.906654 6.104311 4.335587 16 H 1.088507 6.611861 7.049461 4.933189 3.738664 11 12 13 14 15 11 H 0.000000 12 H 3.082309 0.000000 13 H 2.514597 1.762684 0.000000 14 H 2.666278 3.095698 2.558550 0.000000 15 H 4.699778 3.730944 4.140071 2.436604 0.000000 16 H 4.534379 2.459277 3.544103 3.076373 1.849605 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 -0.203171 0.150323 2 6 0 -1.879457 0.441048 -0.180564 3 6 0 -0.560298 -0.212138 -0.490103 4 6 0 0.560299 0.212138 0.490106 5 6 0 1.879459 -0.441049 0.180567 6 6 0 2.999174 0.203171 -0.150325 7 1 0 -3.036870 -1.289390 0.209948 8 1 0 -3.922398 0.326542 0.370096 9 1 0 -1.890331 1.531936 -0.225527 10 1 0 -0.243595 0.053249 -1.509235 11 1 0 -0.673514 -1.304068 -0.470045 12 1 0 0.673516 1.304068 0.470046 13 1 0 0.243595 -0.053248 1.509237 14 1 0 1.890331 -1.531936 0.225525 15 1 0 3.922394 -0.326540 -0.370108 16 1 0 3.036867 1.289390 -0.209954 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2772758 1.3347687 1.3143448 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 211.4859293284 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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 = 0.2480D-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. 19 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= 1.06D-14 1.33D-08. Inverted reduced A of dimension 262 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 0.684987 -0.032343 -0.001595 -0.000045 -0.000001 2 C 0.684987 4.770391 0.388361 -0.041030 0.003959 -0.000045 3 C -0.032343 0.388361 5.054532 0.351929 -0.041030 -0.001595 4 C -0.001595 -0.041030 0.351929 5.054532 0.388361 -0.032343 5 C -0.000045 0.003959 -0.041030 0.388361 4.770392 0.684987 6 C -0.000001 -0.000045 -0.001595 -0.032343 0.684987 5.007050 7 H 0.368717 -0.035268 -0.012413 0.000191 -0.000008 0.000000 8 H 0.365379 -0.024702 0.004904 -0.000103 0.000002 0.000000 9 H -0.047489 0.367101 -0.056899 -0.002107 0.000030 0.000000 10 H 0.000816 -0.032391 0.363104 -0.044004 0.000502 0.001651 11 H -0.006775 -0.037947 0.367802 -0.038447 -0.002065 0.000082 12 H 0.000082 -0.002065 -0.038447 0.367802 -0.037947 -0.006775 13 H 0.001651 0.000502 -0.044004 0.363104 -0.032391 0.000816 14 H 0.000000 0.000030 -0.002107 -0.056899 0.367101 -0.047489 15 H 0.000000 0.000002 -0.000103 0.004904 -0.024702 0.365379 16 H 0.000000 -0.000008 0.000191 -0.012413 -0.035268 0.368717 7 8 9 10 11 12 1 C 0.368717 0.365379 -0.047489 0.000816 -0.006775 0.000082 2 C -0.035268 -0.024702 0.367101 -0.032391 -0.037947 -0.002065 3 C -0.012413 0.004904 -0.056899 0.363104 0.367802 -0.038447 4 C 0.000191 -0.000103 -0.002107 -0.044004 -0.038447 0.367802 5 C -0.000008 0.000002 0.000030 0.000502 -0.002065 -0.037947 6 C 0.000000 0.000000 0.000000 0.001651 0.000082 -0.006775 7 H 0.574892 -0.043773 0.006120 0.000154 0.007093 0.000020 8 H -0.043773 0.568439 -0.008201 -0.000207 0.000054 0.000005 9 H 0.006120 -0.008201 0.610143 -0.001951 0.005400 0.004042 10 H 0.000154 -0.000207 -0.001951 0.596271 -0.035495 -0.004591 11 H 0.007093 0.000054 0.005400 -0.035495 0.597703 0.005350 12 H 0.000020 0.000005 0.004042 -0.004591 0.005350 0.597703 13 H 0.000066 -0.000051 -0.000168 0.006301 -0.004591 -0.035495 14 H 0.000000 0.000000 0.000006 -0.000168 0.004042 0.005400 15 H 0.000000 0.000000 0.000000 -0.000051 0.000005 0.000054 16 H 0.000000 0.000000 0.000000 0.000066 0.000020 0.007093 13 14 15 16 1 C 0.001651 0.000000 0.000000 0.000000 2 C 0.000502 0.000030 0.000002 -0.000008 3 C -0.044004 -0.002107 -0.000103 0.000191 4 C 0.363104 -0.056899 0.004904 -0.012413 5 C -0.032391 0.367101 -0.024702 -0.035268 6 C 0.000816 -0.047489 0.365379 0.368717 7 H 0.000066 0.000000 0.000000 0.000000 8 H -0.000051 0.000000 0.000000 0.000000 9 H -0.000168 0.000006 0.000000 0.000000 10 H 0.006301 -0.000168 -0.000051 0.000066 11 H -0.004591 0.004042 0.000005 0.000020 12 H -0.035495 0.005400 0.000054 0.007093 13 H 0.596271 -0.001951 -0.000207 0.000154 14 H -0.001951 0.610143 -0.008201 0.006120 15 H -0.000207 -0.008201 0.568439 -0.043773 16 H 0.000154 0.006120 -0.043773 0.574892 Mulliken atomic charges: 1 1 C -0.340435 2 C -0.041879 3 C -0.301883 4 C -0.301883 5 C -0.041879 6 C -0.340435 7 H 0.134209 8 H 0.138254 9 H 0.123972 10 H 0.149993 11 H 0.137768 12 H 0.137768 13 H 0.149993 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 2 C 0.082093 3 C -0.014121 4 C -0.014121 5 C 0.082093 6 C -0.067972 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.106842 2 C 0.069916 3 C 0.103726 4 C 0.103726 5 C 0.069916 6 C -0.106843 7 H 0.017947 8 H 0.013840 9 H -0.013614 10 H -0.043794 11 H -0.041179 12 H -0.041179 13 H -0.043794 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 C 0.056302 3 C 0.018753 4 C 0.018753 5 C 0.056302 6 C -0.075056 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 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): = 926.2721 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= -1.1433 YZ= -0.4381 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1426 YY= 2.4376 ZZ= -2.2950 XY= -0.1567 XZ= -1.1433 YZ= -0.4381 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0002 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5342 YYYY= -100.4546 ZZZZ= -83.7477 XXXY= -8.2916 XXXZ= -27.3127 YYYX= 1.1986 YYYZ= -0.9521 ZZZX= 0.3391 ZZZY= -0.9001 XXYY= -187.1081 XXZZ= -215.9068 YYZZ= -33.4083 XXYZ= -0.2013 YYXZ= -0.4446 ZZXY= -0.0973 N-N= 2.114859293284D+02 E-N=-9.649384382232D+02 KE= 2.322230955972D+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 --- -9.4883 -0.0007 -0.0004 0.0006 3.7289 12.9925 Low frequencies --- 74.2837 80.9984 121.4158 Diagonal vibrational polarizability: 1.5823623 0.9491830 3.7883771 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 -- 74.2837 80.9984 121.4092 Red. masses -- 2.7379 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 6 -0.02 0.00 -0.10 0.05 0.00 -0.05 -0.03 -0.03 0.13 3 6 -0.04 -0.01 -0.13 -0.01 -0.18 0.06 -0.06 -0.08 0.11 4 6 -0.04 -0.01 -0.13 -0.01 -0.18 0.06 0.06 0.08 -0.11 5 6 -0.02 0.00 -0.10 0.05 0.00 -0.05 0.03 0.03 -0.13 6 6 0.06 0.02 0.22 -0.04 0.18 -0.02 0.13 -0.01 0.10 7 1 0.11 0.03 0.44 -0.18 0.19 0.11 -0.23 0.01 -0.27 8 1 0.07 0.03 0.26 0.02 0.32 -0.11 -0.11 0.06 -0.13 9 1 -0.07 -0.01 -0.31 0.19 -0.01 -0.17 0.06 -0.02 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 1 -0.04 -0.01 -0.11 -0.11 -0.17 0.16 0.06 0.08 -0.29 13 1 -0.05 -0.03 -0.14 0.05 -0.30 0.05 0.19 0.25 -0.02 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 -- 220.6662 348.8472 394.4862 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 6 0.04 -0.01 0.10 0.17 -0.01 0.04 0.02 -0.15 -0.01 3 6 -0.02 -0.04 -0.13 0.07 -0.09 0.00 0.06 -0.04 -0.07 4 6 -0.02 -0.04 -0.13 -0.07 0.09 0.00 -0.06 0.04 0.07 5 6 0.04 -0.01 0.10 -0.17 0.01 -0.04 -0.02 0.15 0.01 6 6 -0.01 0.05 0.03 -0.16 0.00 0.02 0.08 -0.05 -0.03 7 1 -0.17 0.03 -0.27 0.11 -0.01 -0.28 -0.38 0.06 -0.01 8 1 0.08 0.12 0.26 0.21 0.01 0.18 0.08 0.30 0.12 9 1 0.17 0.00 0.41 0.30 0.00 0.29 0.12 -0.14 0.10 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 1 -0.03 -0.04 -0.20 -0.06 0.08 -0.16 -0.23 0.06 0.23 13 1 -0.10 0.04 -0.13 -0.11 0.22 0.02 -0.09 -0.17 0.01 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 -- 462.2712 625.6947 669.5175 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 6 0.00 0.13 0.00 0.08 -0.03 0.11 0.04 0.02 0.12 3 6 -0.10 -0.06 0.01 0.03 0.01 0.04 -0.03 -0.03 -0.05 4 6 -0.10 -0.06 0.01 -0.03 -0.01 -0.04 -0.03 -0.03 -0.05 5 6 0.00 0.13 0.00 -0.08 0.03 -0.11 0.04 0.02 0.12 6 6 0.10 -0.03 -0.02 -0.03 -0.01 0.03 0.01 0.01 -0.02 7 1 0.33 -0.04 -0.18 0.06 0.03 0.31 0.14 0.02 0.28 8 1 0.00 -0.26 0.11 -0.05 0.05 -0.49 -0.13 -0.05 -0.47 9 1 0.04 0.13 0.09 0.03 -0.05 -0.23 -0.01 0.00 -0.21 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 1 -0.30 -0.04 0.19 -0.11 0.00 0.11 -0.06 -0.03 -0.19 13 1 -0.06 -0.28 -0.03 0.09 -0.19 -0.05 -0.18 0.13 -0.05 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 -- 788.3929 938.1539 938.4367 Red. masses -- 1.2171 1.9925 1.3477 Frc consts -- 0.4457 1.0332 0.6993 IR Inten -- 4.0246 12.7447 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 6 0.01 -0.01 0.04 -0.06 0.06 0.04 0.02 -0.01 0.03 3 6 0.04 0.05 -0.06 0.13 -0.06 -0.04 -0.01 0.03 0.02 4 6 0.04 0.05 -0.06 0.13 -0.06 -0.04 0.01 -0.03 -0.02 5 6 0.01 -0.01 0.04 -0.06 0.06 0.04 -0.02 0.01 -0.03 6 6 -0.02 -0.01 0.00 -0.11 0.03 -0.03 0.01 0.02 0.11 7 1 -0.10 -0.01 0.05 0.32 0.02 0.17 0.03 0.01 0.46 8 1 0.00 0.06 -0.10 -0.24 -0.32 0.30 0.20 0.11 0.46 9 1 -0.09 -0.01 0.00 0.04 0.06 -0.02 -0.05 -0.01 0.00 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 1 0.05 0.06 0.45 0.17 -0.07 -0.04 0.05 -0.03 -0.03 13 1 -0.16 -0.40 -0.23 0.15 -0.07 -0.04 0.02 0.00 -0.01 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 -- 939.9568 941.3938 1002.1995 Red. masses -- 1.4281 1.4210 1.8522 Frc consts -- 0.7434 0.7420 1.0961 IR Inten -- 60.9171 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 6 -0.03 0.02 -0.03 -0.02 0.02 0.03 0.02 -0.05 -0.06 3 6 0.05 -0.02 -0.01 0.00 -0.10 -0.04 -0.15 -0.02 0.08 4 6 0.05 -0.02 -0.01 0.00 0.10 0.04 0.15 0.02 -0.08 5 6 -0.03 0.02 -0.03 0.02 -0.02 -0.03 -0.02 0.05 0.06 6 6 -0.01 0.02 0.12 0.06 -0.05 0.02 -0.06 -0.01 0.00 7 1 -0.02 -0.02 -0.47 0.38 0.03 0.06 -0.02 0.00 -0.24 8 1 -0.23 -0.14 -0.42 -0.21 -0.31 0.18 0.14 0.08 0.15 9 1 0.02 0.02 0.01 0.23 0.02 -0.07 0.14 -0.05 -0.21 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 1 0.06 -0.03 -0.02 -0.19 0.12 0.18 0.03 0.04 0.22 13 1 0.07 -0.02 -0.01 0.04 -0.11 0.00 0.38 -0.31 -0.09 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 -- 1033.8647 1035.8364 1042.5845 Red. masses -- 2.4999 1.0877 1.3195 Frc consts -- 1.5743 0.6876 0.8450 IR Inten -- 0.0000 19.7092 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 6 -0.02 0.01 -0.02 0.02 -0.01 0.05 -0.02 -0.01 -0.09 3 6 0.15 0.07 0.20 -0.01 0.00 0.01 0.00 0.01 0.07 4 6 -0.15 -0.07 -0.20 -0.01 0.00 0.01 0.00 -0.01 -0.07 5 6 0.02 -0.01 0.02 0.02 -0.01 0.05 0.02 0.01 0.09 6 6 0.03 -0.02 -0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.01 7 1 0.02 0.00 -0.27 -0.02 -0.01 -0.34 0.10 0.02 0.27 8 1 -0.03 -0.09 0.26 0.03 -0.03 0.24 -0.05 -0.02 -0.18 9 1 -0.04 0.00 -0.22 -0.05 -0.04 -0.54 0.20 0.02 0.55 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 1 -0.35 -0.04 -0.11 0.08 -0.01 0.03 -0.05 0.00 0.06 13 1 -0.15 -0.17 -0.23 -0.11 0.05 -0.01 0.03 -0.09 -0.08 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 -- 1068.1480 1203.2392 1250.6551 Red. masses -- 1.3465 2.0967 1.4149 Frc consts -- 0.9051 1.7885 1.3039 IR Inten -- 9.5892 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 6 -0.02 0.07 0.04 -0.06 0.13 0.01 0.06 -0.08 0.02 3 6 0.06 -0.04 -0.02 0.02 -0.15 0.02 -0.03 0.07 -0.03 4 6 0.06 -0.04 -0.02 -0.02 0.15 -0.02 -0.03 0.07 -0.03 5 6 -0.02 0.07 0.04 0.06 -0.13 -0.01 0.06 -0.08 0.02 6 6 0.01 -0.05 0.00 -0.05 0.06 0.01 -0.04 0.03 0.01 7 1 -0.29 -0.04 -0.01 -0.26 -0.03 0.07 0.14 0.02 -0.02 8 1 0.13 0.17 0.00 0.18 0.21 -0.06 -0.13 -0.14 0.00 9 1 -0.40 0.07 -0.09 -0.29 0.13 0.06 0.07 -0.08 -0.06 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 1 -0.27 -0.01 -0.13 -0.24 0.17 0.25 -0.42 0.11 0.03 13 1 0.30 -0.06 0.05 -0.07 -0.15 -0.11 0.45 -0.11 0.08 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 -- 1289.2013 1323.3432 1338.6738 Red. masses -- 1.2802 1.1082 1.2604 Frc consts -- 1.2537 1.1435 1.3308 IR Inten -- 6.4569 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 6 0.02 -0.03 -0.03 0.02 0.01 0.01 -0.02 0.06 0.00 3 6 0.08 0.01 0.04 -0.03 -0.02 0.03 0.01 0.04 -0.02 4 6 0.08 0.01 0.04 0.03 0.02 -0.03 -0.01 -0.04 0.02 5 6 0.02 -0.03 -0.03 -0.02 -0.01 -0.01 0.02 -0.06 0.00 6 6 -0.01 0.03 0.00 0.02 0.03 -0.01 0.01 0.07 -0.01 7 1 0.07 0.02 -0.04 -0.14 -0.03 0.04 -0.25 -0.06 0.07 8 1 -0.06 -0.08 0.07 -0.04 -0.06 0.01 0.03 0.02 -0.01 9 1 -0.18 -0.03 0.07 0.26 0.01 -0.10 0.53 0.07 -0.13 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 1 -0.45 0.05 -0.14 0.35 -0.01 0.15 -0.23 -0.02 -0.14 13 1 -0.44 0.03 -0.11 -0.45 -0.03 -0.20 0.18 0.04 0.10 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 -- 1342.6145 1384.5530 1473.7674 Red. masses -- 1.2415 1.4048 1.1815 Frc consts -- 1.3186 1.5867 1.5119 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 6 0.01 0.06 -0.01 -0.01 -0.02 0.02 -0.07 -0.01 0.02 3 6 0.03 0.02 0.01 -0.12 0.03 -0.02 0.03 0.01 0.01 4 6 0.03 0.02 0.01 0.12 -0.03 0.02 -0.03 -0.01 -0.01 5 6 0.01 0.06 -0.01 0.01 0.02 -0.02 0.07 0.01 -0.02 6 6 -0.03 -0.07 0.01 -0.01 -0.01 0.01 0.01 0.02 -0.01 7 1 -0.30 -0.06 0.08 0.14 0.01 -0.01 0.39 -0.03 -0.11 8 1 -0.03 -0.06 0.02 0.07 0.11 -0.05 0.22 0.40 -0.08 9 1 0.55 0.06 -0.15 0.00 -0.02 0.01 0.17 -0.01 -0.06 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 1 -0.21 0.05 -0.03 -0.45 0.02 -0.21 0.09 -0.01 0.19 13 1 -0.07 0.00 -0.03 -0.41 0.00 -0.14 -0.01 0.17 0.05 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 -- 1476.1858 1509.2478 1523.6871 Red. masses -- 1.1824 1.1104 1.1070 Frc consts -- 1.5181 1.4902 1.5142 IR Inten -- 1.5105 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 6 -0.07 -0.01 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 3 6 0.03 0.01 0.01 0.03 -0.04 -0.04 0.02 -0.04 -0.05 4 6 0.03 0.01 0.01 -0.03 0.04 0.04 0.02 -0.04 -0.05 5 6 -0.07 -0.01 0.02 0.02 0.00 0.00 -0.01 0.00 0.00 6 6 -0.02 -0.02 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 7 1 0.41 -0.03 -0.11 0.12 -0.01 -0.02 0.08 -0.01 -0.01 8 1 0.23 0.42 -0.08 0.07 0.12 -0.03 0.04 0.08 -0.02 9 1 0.20 -0.01 -0.06 0.05 0.00 0.00 0.02 0.00 0.02 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 1 -0.08 0.02 -0.11 0.20 -0.01 -0.44 -0.16 0.00 0.46 13 1 0.01 -0.11 -0.04 0.02 -0.47 -0.09 0.00 0.48 0.10 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 -- 1731.0696 1734.3111 3021.8674 Red. masses -- 4.4525 4.5022 1.0618 Frc consts -- 7.8610 7.9786 5.7130 IR Inten -- 0.0000 18.1304 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 6 -0.26 -0.10 0.08 0.27 0.10 -0.08 0.00 0.00 0.00 3 6 0.04 0.01 -0.01 -0.05 0.00 0.01 0.01 -0.01 -0.05 4 6 -0.04 -0.01 0.01 -0.05 0.00 0.01 -0.01 0.01 0.05 5 6 0.26 0.10 -0.08 0.27 0.10 -0.08 0.00 0.00 0.00 6 6 -0.23 -0.12 0.07 -0.22 -0.12 0.07 0.00 0.00 0.00 7 1 -0.31 0.18 0.07 0.30 -0.17 -0.07 0.00 -0.01 0.00 8 1 0.02 -0.32 0.00 -0.03 0.32 -0.01 0.00 0.00 0.00 9 1 0.25 -0.13 -0.06 -0.26 0.13 0.06 0.00 0.02 0.00 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 1 0.11 -0.02 -0.02 0.13 -0.02 -0.01 -0.04 -0.32 0.02 13 1 -0.10 0.03 -0.01 -0.07 0.03 0.01 0.18 0.16 -0.58 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 -- 3031.4721 3060.2659 3080.2260 Red. masses -- 1.0613 1.0983 1.1026 Frc consts -- 5.7462 6.0604 6.1635 IR Inten -- 53.5905 0.0000 35.8007 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.01 -0.02 -0.04 -0.01 -0.06 0.02 -0.01 -0.06 0.03 4 6 0.01 -0.02 -0.04 0.01 0.06 -0.02 -0.01 -0.06 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 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 1 0.04 0.38 -0.02 -0.06 -0.63 0.01 0.06 0.58 -0.01 13 1 -0.17 -0.15 0.55 -0.09 -0.07 0.29 0.11 0.08 -0.35 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 -- 3135.8372 3136.9277 3155.4716 Red. masses -- 1.0834 1.0834 1.0662 Frc consts -- 6.2771 6.2813 6.2550 IR Inten -- 0.0011 56.1499 14.7128 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 6 0.00 -0.06 0.00 0.00 -0.06 0.00 0.01 0.02 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.06 0.00 0.00 -0.06 0.00 0.01 0.02 0.00 6 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.03 0.01 7 1 0.00 0.10 0.00 0.00 0.09 0.00 0.01 0.55 -0.03 8 1 0.14 -0.09 -0.03 0.14 -0.08 -0.03 0.34 -0.21 -0.08 9 1 -0.01 0.68 -0.03 -0.01 0.67 -0.03 0.00 -0.16 0.01 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 1 0.00 -0.04 0.00 0.01 0.10 0.00 0.00 -0.01 0.00 13 1 -0.01 -0.01 0.03 0.02 0.01 -0.05 -0.01 0.00 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 0.08 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 -- 3155.7292 3233.8763 3233.9040 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2576 6.8734 6.8736 IR Inten -- 0.0001 0.2974 45.1768 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.01 -0.04 0.06 0.01 -0.04 0.05 0.01 2 6 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 6 6 -0.04 -0.03 0.01 0.04 -0.05 -0.01 -0.04 0.06 0.01 7 1 -0.01 -0.55 0.03 -0.02 -0.46 0.03 -0.02 -0.39 0.02 8 1 -0.34 0.21 0.08 0.51 -0.29 -0.12 0.43 -0.25 -0.10 9 1 0.00 0.17 -0.01 0.00 -0.08 0.00 0.00 -0.07 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 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 13 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.17 0.01 0.00 0.07 0.00 0.00 -0.08 0.00 15 1 0.34 -0.21 -0.08 -0.43 0.25 0.10 0.51 -0.29 -0.12 16 1 0.01 0.55 -0.03 0.02 0.39 -0.02 -0.02 -0.46 0.03 ------------------- - 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 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 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 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 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 -- 110.874891352.100331373.11088 X 0.99998 0.00351 -0.00546 Y -0.00345 0.99993 0.01145 Z 0.00550 -0.01143 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78119 0.06406 0.06308 Rotational constants (GHZ): 16.27728 1.33477 1.31434 Zero-point vibrational energy 374151.6 (Joules/Mol) 89.42438 (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) 567.58 665.10 900.23 963.29 1134.32 1349.79 1350.20 1352.39 1354.45 1441.94 1487.50 1490.34 1500.04 1536.82 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 4.037 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 0.942918D-51 -51.025526 -117.490616 Total V=0 0.333369D+15 14.522925 33.440271 Vib (Bot) 0.198635D-63 -63.701944 -146.679146 Vib (Bot) 1 0.277476D+01 0.443226 1.020565 Vib (Bot) 2 0.254217D+01 0.405204 0.933017 Vib (Bot) 3 0.168266D+01 0.225997 0.520377 Vib (Bot) 4 0.896143D+00 -0.047623 -0.109656 Vib (Bot) 5 0.529279D+00 -0.276315 -0.636240 Vib (Bot) 6 0.453635D+00 -0.343293 -0.790462 Vib (Bot) 7 0.367248D+00 -0.435040 -1.001718 Vib (V=0) 0.702275D+02 1.846507 4.251740 Vib (V=0) 1 0.331945D+01 0.521066 1.199799 Vib (V=0) 2 0.309087D+01 0.490081 1.128453 Vib (V=0) 3 0.225538D+01 0.353219 0.813317 Vib (V=0) 4 0.152619D+01 0.183609 0.422776 Vib (V=0) 5 0.122810D+01 0.089235 0.205472 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 11.997897 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005851 -0.000008920 0.000017895 2 6 -0.000008607 -0.000021267 -0.000027044 3 6 0.000026065 0.000031728 0.000011817 4 6 -0.000025884 -0.000031392 -0.000011131 5 6 0.000007633 0.000021801 0.000027167 6 6 0.000005165 0.000009391 -0.000018118 7 1 0.000004803 0.000005594 -0.000004010 8 1 0.000003502 0.000012034 -0.000009506 9 1 0.000005386 0.000014451 0.000011553 10 1 0.000007126 -0.000004618 0.000004755 11 1 -0.000004638 -0.000008536 -0.000000658 12 1 0.000004675 0.000008447 0.000000394 13 1 -0.000007145 0.000004134 -0.000004960 14 1 -0.000004747 -0.000014716 -0.000011841 15 1 -0.000002904 -0.000012313 0.000009864 16 1 -0.000004579 -0.000005817 0.000003824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031728 RMS 0.000013526 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000004( 1) 3 C 2 0.000007( 2) 1 0.000063( 16) 4 C 3 0.000012( 3) 2 -0.000164( 17) 1 -0.000015( 30) 0 5 C 4 0.000007( 4) 3 0.000056( 18) 2 -0.000004( 31) 0 6 C 5 -0.000004( 5) 4 -0.000024( 19) 3 0.000027( 32) 0 7 H 1 0.000006( 6) 2 0.000002( 20) 3 -0.000010( 33) 0 8 H 1 0.000002( 7) 2 0.000020( 21) 3 0.000021( 34) 0 9 H 2 0.000001( 8) 1 0.000026( 22) 3 -0.000026( 35) 0 10 H 3 -0.000001( 9) 2 0.000020( 23) 1 0.000004( 36) 0 11 H 3 -0.000004( 10) 2 -0.000006( 24) 1 -0.000016( 37) 0 12 H 4 -0.000004( 11) 3 -0.000011( 25) 2 -0.000014( 38) 0 13 H 4 0.000000( 12) 3 -0.000014( 26) 2 -0.000013( 39) 0 14 H 5 0.000001( 13) 4 -0.000026( 27) 3 -0.000028( 40) 0 15 H 6 0.000003( 14) 5 0.000020( 28) 4 -0.000021( 41) 0 16 H 6 0.000006( 15) 5 0.000002( 29) 4 0.000010( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000164073 RMS 0.000031681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00367 0.00667 0.00800 0.02935 0.03119 Eigenvalues --- 0.07521 0.07577 0.11757 0.11793 0.12245 Eigenvalues --- 0.12962 0.13219 0.13999 0.14219 0.14943 Eigenvalues --- 0.15843 0.20779 0.21687 0.25580 0.27982 Eigenvalues --- 0.30970 0.31427 0.31651 0.31824 0.32518 Eigenvalues --- 0.33494 0.34413 0.34593 0.35181 0.35527 Eigenvalues --- 0.35712 0.35886 0.36423 0.37312 0.37315 Eigenvalues --- 0.39364 0.40958 0.41631 0.43622 0.45514 Eigenvalues --- 0.64968 0.65758 Angle between quadratic step and forces= 71.10 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.51999 0.00000 0.00000 -0.00003 -0.00003 2.51996 B2 2.84254 0.00001 0.00000 0.00005 0.00005 2.84259 B3 2.92545 0.00001 0.00000 0.00008 0.00008 2.92553 B4 2.84255 0.00001 0.00000 0.00002 0.00002 2.84257 B5 2.51999 0.00000 0.00000 -0.00001 -0.00001 2.51997 B6 2.05698 0.00001 0.00000 0.00002 0.00002 2.05700 B7 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 B8 2.06333 0.00000 0.00000 0.00002 0.00002 2.06335 B9 2.07815 0.00000 0.00000 -0.00002 -0.00002 2.07813 B10 2.07486 0.00000 0.00000 -0.00002 -0.00002 2.07484 B11 2.07486 0.00000 0.00000 -0.00001 -0.00001 2.07485 B12 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 B13 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 B14 2.05384 0.00000 0.00000 0.00001 0.00001 2.05385 B15 2.05698 0.00001 0.00000 0.00002 0.00002 2.05700 A1 2.18665 0.00006 0.00000 0.00024 0.00024 2.18689 A2 1.96655 -0.00016 0.00000 -0.00074 -0.00074 1.96581 A3 1.96655 0.00006 0.00000 0.00039 0.00039 1.96694 A4 2.18665 -0.00002 0.00000 -0.00007 -0.00007 2.18658 A5 2.12322 0.00000 0.00000 -0.00003 -0.00003 2.12319 A6 2.12702 0.00002 0.00000 0.00009 0.00009 2.12711 A7 2.07661 0.00003 0.00000 0.00002 0.00002 2.07663 A8 1.91609 0.00002 0.00000 0.00026 0.00026 1.91635 A9 1.91523 -0.00001 0.00000 0.00009 0.00009 1.91532 A10 1.91307 -0.00001 0.00000 -0.00017 -0.00017 1.91290 A11 1.88828 -0.00001 0.00000 -0.00012 -0.00012 1.88817 A12 2.01984 -0.00003 0.00000 -0.00006 -0.00006 2.01978 A13 2.12702 0.00002 0.00000 0.00013 0.00013 2.12714 A14 2.12322 0.00000 0.00000 -0.00006 -0.00006 2.12316 D1 -2.06975 -0.00001 0.00000 -0.00250 -0.00250 -2.07225 D2 3.14159 0.00000 0.00000 -0.00126 -0.00126 3.14034 D3 2.06975 0.00003 0.00000 0.00040 0.00040 2.07015 D4 -0.01254 -0.00001 0.00000 0.00045 0.00045 -0.01210 D5 3.13399 0.00002 0.00000 0.00061 0.00061 3.13460 D6 -3.12723 -0.00003 0.00000 -0.00088 -0.00088 -3.12811 D7 2.10764 0.00000 0.00000 -0.00236 -0.00236 2.10528 D8 0.06712 -0.00002 0.00000 -0.00276 -0.00276 0.06436 D9 -1.00351 -0.00001 0.00000 -0.00120 -0.00120 -1.00471 D10 1.01995 -0.00001 0.00000 -0.00134 -0.00134 1.01860 D11 -1.05789 -0.00003 0.00000 -0.00027 -0.00027 -1.05816 D12 -3.13398 -0.00002 0.00000 -0.00064 -0.00064 -3.13462 D13 0.01254 0.00001 0.00000 -0.00033 -0.00033 0.01222 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.002759 0.001800 NO RMS Displacement 0.000806 0.001200 YES Predicted change in Energy=-1.736738D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-7-36-1\Freq\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\17-Dec-2009 \1\\# freq b3lyp/6-31g(d) geom=connectivity\\hexadiene structure 3 pos topt2 frequency analysis\\0,1\C\C,1,B1\C,2,B2,1,A1\C,3,B3,2,A2,1,D1,0\ C,4,B4,3,A3,2,D2,0\C,5,B5,4,A4,3,D3,0\H,1,B6,2,A5,3,D4,0\H,1,B7,2,A6,3 ,D5,0\H,2,B8,1,A7,3,D6,0\H,3,B9,2,A8,1,D7,0\H,3,B10,2,A9,1,D8,0\H,4,B1 1,3,A10,2,D9,0\H,4,B12,3,A11,2,D10,0\H,5,B13,4,A12,3,D11,0\H,6,B14,5,A 13,4,D12,0\H,6,B15,5,A14,4,D13,0\\B1=1.33351905\B2=1.50420991\B3=1.548 08186\B4=1.50421059\B5=1.33351909\B6=1.088507\B7=1.08684638\B8=1.09186 83\B9=1.0997095\B10=1.09796667\B11=1.09796692\B12=1.09970862\B13=1.091 86722\B14=1.08684538\B15=1.08850742\A1=125.28577331\A2=112.67509906\A3 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Job cpu time: 0 days 0 hours 4 minutes 35.2 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 17 22:33:31 2009.