Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1316. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 01-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\reactants +products\C YCLOHEXADIENE_B3LYP_Opt.chk Default route: MaxDisk=10GB --------------------------------------- # 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=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------------------------- Cyclohexadiene_B3LYP_Opt_Freq ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.05159 1.41921 0.12092 C -0.05159 0.73605 1.24815 C 0.05159 -0.73605 1.24815 C -0.05159 -1.41921 0.12092 C -0.31487 -0.70483 -1.19342 C 0.31487 0.70483 -1.19342 H -0.20079 1.23321 2.18712 H -0.00003 2.49119 0.11466 H 0.00003 -2.49119 0.11466 H 0.07652 -1.28174 -2.02265 H -1.39097 -0.61961 -1.333 H 1.39097 0.61961 -1.333 H -0.07652 1.28174 -2.02265 H 0.20079 -1.23321 2.18712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051592 1.419214 0.120920 2 6 0 -0.051592 0.736053 1.248149 3 6 0 0.051592 -0.736053 1.248149 4 6 0 -0.051592 -1.419214 0.120920 5 6 0 -0.314874 -0.704834 -1.193423 6 6 0 0.314874 0.704834 -1.193423 7 1 0 -0.200787 1.233211 2.187122 8 1 0 -0.000032 2.491194 0.114656 9 1 0 0.000032 -2.491194 0.114656 10 1 0 0.076518 -1.281735 -2.022653 11 1 0 -1.390971 -0.619605 -1.333000 12 1 0 1.390971 0.619605 -1.333000 13 1 0 -0.076518 1.281735 -2.022653 14 1 0 0.200787 -1.233211 2.187122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322120 0.000000 3 C 2.432246 1.475718 0.000000 4 C 2.840303 2.432246 1.322120 0.000000 5 C 2.524555 2.847235 2.469119 1.518932 0.000000 6 C 1.518932 2.469119 2.847235 2.524555 1.543939 7 H 2.089853 1.072891 2.196216 3.365533 3.898349 8 H 1.073241 2.089973 3.420906 3.910753 3.467678 9 H 3.910753 3.420906 2.089973 1.073241 2.236363 10 H 3.448283 3.845261 3.316103 2.151794 1.083340 11 H 2.889923 3.208438 2.959203 2.132415 1.088453 12 H 2.132415 2.959203 3.208438 2.889923 2.164146 13 H 2.151794 3.316103 3.845261 3.448283 2.165847 14 H 3.365533 2.196216 1.072891 2.089853 3.460228 6 7 8 9 10 6 C 0.000000 7 H 3.460228 0.000000 8 H 2.236363 2.432682 0.000000 9 H 3.467678 4.266924 4.982388 0.000000 10 H 2.165847 4.911625 4.336928 2.456976 0.000000 11 H 2.164146 4.152195 3.702363 2.744712 1.751446 12 H 1.088453 3.911709 2.744712 3.702363 2.412157 13 H 1.083340 4.211889 2.456976 4.336928 2.568034 14 H 3.898349 2.498900 4.266924 2.432682 4.211889 11 12 13 14 11 H 0.000000 12 H 3.045463 0.000000 13 H 2.412157 1.751446 0.000000 14 H 3.911709 4.152195 4.911625 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051592 1.419214 0.120920 2 6 0 -0.051592 0.736053 1.248149 3 6 0 0.051592 -0.736053 1.248149 4 6 0 -0.051592 -1.419214 0.120920 5 6 0 -0.314874 -0.704834 -1.193423 6 6 0 0.314874 0.704834 -1.193423 7 1 0 -0.200787 1.233211 2.187122 8 1 0 -0.000032 2.491194 0.114656 9 1 0 0.000032 -2.491194 0.114656 10 1 0 0.076518 -1.281735 -2.022653 11 1 0 -1.390971 -0.619605 -1.333000 12 1 0 1.390971 0.619605 -1.333000 13 1 0 -0.076518 1.281735 -2.022653 14 1 0 0.200787 -1.233211 2.187122 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0911498 5.0829823 2.7041952 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 219.7155791886 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 9.78D-04 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=24192598. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.416721687 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 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 symmetry-blocked form, NReq=24143172. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 7.70D-15 4.17D-09 XBig12= 6.80D+01 5.98D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 7.70D-15 4.17D-09 XBig12= 1.49D+01 1.07D+00. 24 vectors produced by pass 2 Test12= 7.70D-15 4.17D-09 XBig12= 2.77D-01 1.19D-01. 24 vectors produced by pass 3 Test12= 7.70D-15 4.17D-09 XBig12= 1.81D-03 7.25D-03. 24 vectors produced by pass 4 Test12= 7.70D-15 4.17D-09 XBig12= 5.45D-06 3.50D-04. 22 vectors produced by pass 5 Test12= 7.70D-15 4.17D-09 XBig12= 5.68D-09 1.01D-05. 4 vectors produced by pass 6 Test12= 7.70D-15 4.17D-09 XBig12= 7.15D-12 3.50D-07. 2 vectors produced by pass 7 Test12= 7.70D-15 4.17D-09 XBig12= 8.57D-15 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 148 with 24 vectors. Isotropic polarizability for W= 0.000000 56.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18107 -10.18087 -10.17654 -10.17653 -10.17417 Alpha occ. eigenvalues -- -10.17387 -0.83224 -0.73753 -0.73535 -0.61544 Alpha occ. eigenvalues -- -0.58244 -0.50326 -0.48634 -0.44020 -0.41398 Alpha occ. eigenvalues -- -0.41267 -0.38436 -0.36713 -0.32778 -0.31058 Alpha occ. eigenvalues -- -0.30091 -0.20958 Alpha virt. eigenvalues -- -0.01158 0.09053 0.10250 0.14327 0.14545 Alpha virt. eigenvalues -- 0.15874 0.17100 0.17779 0.19995 0.21540 Alpha virt. eigenvalues -- 0.23317 0.25172 0.27121 0.35181 0.40615 Alpha virt. eigenvalues -- 0.48434 0.48593 0.53080 0.55595 0.58089 Alpha virt. eigenvalues -- 0.58359 0.60385 0.60995 0.64033 0.64361 Alpha virt. eigenvalues -- 0.64639 0.66548 0.73166 0.73501 0.77230 Alpha virt. eigenvalues -- 0.83789 0.85888 0.86224 0.87288 0.88790 Alpha virt. eigenvalues -- 0.92085 0.92370 0.95309 0.96153 0.97102 Alpha virt. eigenvalues -- 1.05731 1.07434 1.09704 1.17035 1.25835 Alpha virt. eigenvalues -- 1.34082 1.39767 1.41839 1.50808 1.52373 Alpha virt. eigenvalues -- 1.57685 1.62018 1.71348 1.72429 1.86204 Alpha virt. eigenvalues -- 1.86988 1.91772 1.93376 1.95107 2.01640 Alpha virt. eigenvalues -- 2.04974 2.06143 2.19156 2.20023 2.23927 Alpha virt. eigenvalues -- 2.24337 2.33984 2.40106 2.40589 2.52930 Alpha virt. eigenvalues -- 2.53379 2.57364 2.61427 2.68741 2.71325 Alpha virt. eigenvalues -- 2.76638 2.95451 3.19687 4.11178 4.16997 Alpha virt. eigenvalues -- 4.17567 4.38110 4.38952 4.60599 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.925934 0.676022 -0.030529 -0.041979 -0.028017 0.371471 2 C 0.676022 4.815466 0.432948 -0.030529 -0.028661 -0.035227 3 C -0.030529 0.432948 4.815466 0.676022 -0.035227 -0.028661 4 C -0.041979 -0.030529 0.676022 4.925934 0.371471 -0.028017 5 C -0.028017 -0.028661 -0.035227 0.371471 5.028739 0.376567 6 C 0.371471 -0.035227 -0.028661 -0.028017 0.376567 5.028739 7 H -0.052936 0.363419 -0.049457 0.006253 -0.000103 0.006975 8 H 0.362772 -0.037135 0.005412 0.000343 0.003781 -0.053002 9 H 0.000343 0.005412 -0.037135 0.362772 -0.053002 0.003781 10 H 0.003840 0.000927 0.003268 -0.029656 0.365817 -0.033314 11 H 0.001433 0.003994 -0.007652 -0.039809 0.362134 -0.037187 12 H -0.039809 -0.007652 0.003994 0.001433 -0.037187 0.362134 13 H -0.029656 0.003268 0.000927 0.003840 -0.033314 0.365817 14 H 0.006253 -0.049457 0.363419 -0.052936 0.006975 -0.000103 7 8 9 10 11 12 1 C -0.052936 0.362772 0.000343 0.003840 0.001433 -0.039809 2 C 0.363419 -0.037135 0.005412 0.000927 0.003994 -0.007652 3 C -0.049457 0.005412 -0.037135 0.003268 -0.007652 0.003994 4 C 0.006253 0.000343 0.362772 -0.029656 -0.039809 0.001433 5 C -0.000103 0.003781 -0.053002 0.365817 0.362134 -0.037187 6 C 0.006975 -0.053002 0.003781 -0.033314 -0.037187 0.362134 7 H 0.618938 -0.008859 -0.000188 0.000010 0.000003 -0.000191 8 H -0.008859 0.603561 0.000016 -0.000153 0.000087 0.002834 9 H -0.000188 0.000016 0.603561 -0.004354 0.002834 0.000087 10 H 0.000010 -0.000153 -0.004354 0.597366 -0.036586 -0.006521 11 H 0.000003 0.000087 0.002834 -0.036586 0.598969 0.006744 12 H -0.000191 0.002834 0.000087 -0.006521 0.006744 0.598969 13 H -0.000163 -0.004354 -0.000153 -0.000231 -0.006521 -0.036586 14 H -0.005228 -0.000188 -0.008859 -0.000163 -0.000191 0.000003 13 14 1 C -0.029656 0.006253 2 C 0.003268 -0.049457 3 C 0.000927 0.363419 4 C 0.003840 -0.052936 5 C -0.033314 0.006975 6 C 0.365817 -0.000103 7 H -0.000163 -0.005228 8 H -0.004354 -0.000188 9 H -0.000153 -0.008859 10 H -0.000231 -0.000163 11 H -0.006521 -0.000191 12 H -0.036586 0.000003 13 H 0.597366 0.000010 14 H 0.000010 0.618938 Mulliken charges: 1 1 C -0.125143 2 C -0.112794 3 C -0.112794 4 C -0.125143 5 C -0.299973 6 C -0.299973 7 H 0.121526 8 H 0.124885 9 H 0.124885 10 H 0.139749 11 H 0.151751 12 H 0.151751 13 H 0.139749 14 H 0.121526 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000258 2 C 0.008731 3 C 0.008731 4 C -0.000258 5 C -0.008473 6 C -0.008473 APT charges: 1 1 C -0.030347 2 C -0.001547 3 C -0.001547 4 C -0.030347 5 C 0.098233 6 C 0.098233 7 H 0.002079 8 H -0.001208 9 H -0.001208 10 H -0.028866 11 H -0.038343 12 H -0.038343 13 H -0.028866 14 H 0.002079 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031555 2 C 0.000532 3 C 0.000532 4 C -0.031555 5 C 0.031023 6 C 0.031023 Electronic spatial extent (au): = 503.3083 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3513 Tot= 0.3513 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3389 YY= -34.5114 ZZ= -34.2355 XY= -0.1969 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6437 YY= 1.1839 ZZ= 1.4598 XY= -0.1969 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.8182 XYY= 0.0000 XXY= 0.0000 XXZ= -2.6227 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1960 XYZ= -0.4909 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -62.1362 YYYY= -289.9177 ZZZZ= -301.4721 XXXY= -9.4264 XXXZ= 0.0000 YYYX= -11.8578 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.8340 XXZZ= -64.9553 YYZZ= -100.0439 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.0806 N-N= 2.197155791886D+02 E-N=-9.794306483541D+02 KE= 2.313136173223D+02 Symmetry A KE= 1.182221094002D+02 Symmetry B KE= 1.130915079221D+02 Exact polarizability: 34.244 0.858 67.058 0.000 0.000 67.465 Approx polarizability: 50.276 1.452 100.428 0.000 0.000 101.642 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -120.7956 -107.6184 -98.5693 -0.0010 -0.0007 -0.0006 Low frequencies --- 75.9050 206.3360 441.6379 Diagonal vibrational polarizability: 5.9591860 1.3106026 2.7739143 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 B B Frequencies -- 70.9771 206.0298 441.4936 Red. masses -- 1.6473 2.0286 1.8728 Frc consts -- 0.0049 0.0507 0.2151 IR Inten -- 0.4095 1.4129 14.0604 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.02 -0.16 0.01 0.00 -0.03 -0.03 -0.06 2 6 0.08 0.00 0.02 0.13 0.01 0.02 0.03 -0.07 -0.07 3 6 -0.08 0.00 0.02 0.13 0.01 -0.02 0.03 -0.07 0.07 4 6 -0.05 -0.01 0.02 -0.16 0.01 0.00 -0.03 -0.03 0.06 5 6 0.12 -0.06 -0.03 0.04 -0.01 -0.05 0.07 0.09 0.10 6 6 -0.12 0.06 -0.03 0.04 -0.01 0.05 0.07 0.09 -0.10 7 1 0.25 0.02 0.04 0.09 -0.02 0.03 -0.25 -0.04 -0.13 8 1 0.19 0.02 0.06 -0.47 0.00 -0.05 -0.40 -0.05 0.00 9 1 -0.19 -0.02 0.06 -0.47 0.00 0.05 -0.40 -0.05 0.00 10 1 0.41 -0.03 0.08 0.29 -0.02 0.07 -0.21 0.01 0.03 11 1 0.14 -0.30 -0.29 0.07 -0.10 -0.34 0.05 0.27 0.30 12 1 -0.14 0.30 -0.29 0.07 -0.10 0.34 0.05 0.27 -0.30 13 1 -0.41 0.03 0.08 0.29 -0.02 -0.07 -0.21 0.01 -0.03 14 1 -0.25 -0.02 0.04 0.09 -0.02 -0.03 -0.25 -0.04 0.13 4 5 6 A A B Frequencies -- 463.5280 552.9811 600.7294 Red. masses -- 1.8723 4.8670 1.5435 Frc consts -- 0.2370 0.8769 0.3282 IR Inten -- 0.2921 0.2686 45.8282 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.01 0.03 0.03 0.31 0.00 0.09 0.02 0.06 2 6 -0.14 -0.01 0.00 -0.05 0.02 -0.20 0.02 0.06 0.06 3 6 0.14 0.01 0.00 0.05 -0.02 -0.20 0.02 0.06 -0.06 4 6 -0.14 0.01 0.03 -0.03 -0.31 0.00 0.09 0.02 -0.06 5 6 -0.02 -0.01 -0.01 0.02 -0.06 0.18 -0.02 -0.06 -0.04 6 6 0.02 0.01 -0.01 -0.02 0.06 0.18 -0.02 -0.06 0.04 7 1 -0.53 -0.04 -0.05 0.03 -0.24 -0.04 -0.47 -0.04 0.04 8 1 -0.09 -0.02 0.00 0.28 0.32 0.10 -0.41 -0.01 -0.12 9 1 0.09 0.02 0.00 -0.28 -0.32 0.10 -0.41 -0.01 0.12 10 1 0.22 -0.06 0.13 0.04 0.19 0.01 -0.10 0.02 -0.14 11 1 0.02 -0.06 -0.31 0.02 -0.07 0.17 -0.05 -0.12 0.13 12 1 -0.02 0.06 -0.31 -0.02 0.07 0.17 -0.05 -0.12 -0.13 13 1 -0.22 0.06 0.13 -0.04 -0.19 0.01 -0.10 0.02 0.14 14 1 0.53 0.04 -0.05 -0.03 0.24 -0.04 -0.47 -0.04 -0.04 7 8 9 B A A Frequencies -- 719.0964 726.8475 846.6215 Red. masses -- 1.7421 1.6460 3.2197 Frc consts -- 0.5308 0.5124 1.3597 IR Inten -- 5.2358 1.0415 0.5704 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 -0.03 0.03 0.06 0.00 0.01 -0.12 -0.10 2 6 0.00 -0.07 -0.09 0.15 0.03 0.00 0.03 -0.01 -0.07 3 6 0.00 -0.07 0.09 -0.15 -0.03 0.00 -0.03 0.01 -0.07 4 6 0.08 0.04 0.03 -0.03 -0.06 0.00 -0.01 0.12 -0.10 5 6 -0.08 0.06 0.02 -0.02 -0.01 0.01 0.06 0.15 0.20 6 6 -0.08 0.06 -0.02 0.02 0.01 0.01 -0.06 -0.15 0.20 7 1 -0.19 -0.03 -0.15 -0.22 -0.01 -0.04 -0.01 0.08 -0.13 8 1 -0.08 0.03 0.10 -0.64 0.03 -0.08 0.00 -0.13 -0.33 9 1 -0.08 0.03 -0.10 0.64 -0.03 -0.08 0.00 0.13 -0.33 10 1 0.34 0.13 0.16 0.04 0.02 0.02 0.32 0.29 0.23 11 1 -0.08 -0.42 -0.22 -0.01 0.00 -0.07 0.09 0.03 -0.05 12 1 -0.08 -0.42 0.22 0.01 0.00 -0.07 -0.09 -0.03 -0.05 13 1 0.34 0.13 -0.16 -0.04 -0.02 0.02 -0.32 -0.29 0.23 14 1 -0.19 -0.03 0.15 0.22 0.01 -0.04 0.01 -0.08 -0.13 10 11 12 B B A Frequencies -- 921.4584 928.0020 942.2295 Red. masses -- 2.2112 1.2744 1.2805 Frc consts -- 1.1062 0.6466 0.6698 IR Inten -- 4.8044 1.3003 0.0070 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.14 0.09 -0.07 0.03 0.00 0.05 0.00 0.02 2 6 -0.03 -0.03 0.04 0.08 -0.01 0.00 -0.08 -0.04 -0.02 3 6 -0.03 -0.03 -0.04 0.08 -0.01 0.00 0.08 0.04 -0.02 4 6 -0.01 0.14 -0.09 -0.07 0.03 0.00 -0.05 0.00 0.02 5 6 0.03 -0.06 0.14 0.00 -0.02 0.00 -0.02 0.01 0.00 6 6 0.03 -0.06 -0.14 0.00 -0.02 0.00 0.02 -0.01 0.00 7 1 0.12 -0.24 0.17 -0.51 -0.09 -0.05 0.56 -0.04 0.08 8 1 -0.10 0.14 0.23 0.44 0.06 0.08 -0.41 -0.03 0.00 9 1 -0.10 0.14 -0.23 0.44 0.06 -0.08 0.41 0.03 0.00 10 1 0.00 -0.35 0.32 -0.02 -0.08 0.03 0.03 0.00 0.03 11 1 0.02 -0.15 0.13 0.01 0.05 -0.03 -0.01 0.03 -0.06 12 1 0.02 -0.15 -0.13 0.01 0.05 0.03 0.01 -0.03 -0.06 13 1 0.00 -0.35 -0.32 -0.02 -0.08 -0.03 -0.03 0.00 0.03 14 1 0.12 -0.24 -0.17 -0.51 -0.09 0.05 -0.56 0.04 0.08 13 14 15 A B A Frequencies -- 953.2790 1002.3238 1033.6402 Red. masses -- 2.7720 3.9388 2.1176 Frc consts -- 1.4841 2.3315 1.3330 IR Inten -- 0.6699 2.6979 1.5064 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.10 -0.03 0.01 0.19 0.00 0.11 -0.03 0.00 2 6 -0.07 0.21 0.11 0.00 -0.10 -0.19 -0.01 -0.02 -0.01 3 6 0.07 -0.21 0.11 0.00 -0.10 0.19 0.01 0.02 -0.01 4 6 -0.01 -0.10 -0.03 0.01 0.19 0.00 -0.11 0.03 0.00 5 6 0.03 0.07 -0.04 0.01 -0.10 -0.20 0.19 -0.02 -0.01 6 6 -0.03 -0.07 -0.04 0.01 -0.10 0.20 -0.19 0.02 -0.01 7 1 0.12 0.40 0.05 0.18 -0.07 -0.18 -0.11 0.06 -0.07 8 1 0.02 0.10 -0.43 -0.11 0.18 0.00 -0.13 -0.05 0.00 9 1 -0.02 -0.10 -0.43 -0.11 0.18 0.00 0.13 0.05 0.00 10 1 0.03 0.15 -0.10 -0.28 -0.17 -0.28 -0.28 0.02 -0.25 11 1 0.04 0.10 -0.06 0.00 0.25 0.04 0.12 0.06 0.50 12 1 -0.04 -0.10 -0.06 0.00 0.25 -0.04 -0.12 -0.06 0.50 13 1 -0.03 -0.15 -0.10 -0.28 -0.17 0.28 0.28 -0.02 -0.25 14 1 -0.12 -0.40 0.05 0.18 -0.07 0.18 0.11 -0.06 -0.07 16 17 18 A A B Frequencies -- 1055.5750 1144.5410 1171.3865 Red. masses -- 1.7438 1.0364 1.1570 Frc consts -- 1.1448 0.7999 0.9353 IR Inten -- 1.1814 0.0348 3.8573 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.05 0.00 -0.01 -0.01 0.06 -0.01 0.00 2 6 0.01 -0.05 0.02 -0.01 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 0.05 0.02 0.01 0.00 0.00 0.00 0.00 -0.01 4 6 0.02 -0.04 0.05 0.00 0.01 -0.01 0.06 -0.01 0.00 5 6 0.05 0.14 -0.07 -0.02 -0.02 0.01 -0.05 -0.01 0.01 6 6 -0.05 -0.14 -0.07 0.02 0.02 0.01 -0.05 -0.01 -0.01 7 1 -0.07 -0.33 0.16 0.00 0.38 -0.21 -0.06 0.00 0.00 8 1 0.03 0.05 0.13 -0.05 -0.01 0.41 -0.08 -0.02 -0.04 9 1 -0.03 -0.05 0.13 0.05 0.01 0.41 -0.08 -0.02 0.04 10 1 0.09 0.38 -0.22 0.07 0.31 -0.17 0.03 -0.23 0.21 11 1 0.07 0.28 -0.16 -0.01 0.02 -0.06 0.04 0.48 -0.39 12 1 -0.07 -0.28 -0.16 0.01 -0.02 -0.06 0.04 0.48 0.39 13 1 -0.09 -0.38 -0.22 -0.07 -0.31 -0.17 0.03 -0.23 -0.21 14 1 0.07 0.33 0.16 0.00 -0.38 -0.21 -0.06 0.00 0.00 19 20 21 B A B Frequencies -- 1195.7978 1258.4018 1337.6661 Red. masses -- 1.0752 1.2204 1.2918 Frc consts -- 0.9058 1.1387 1.3619 IR Inten -- 0.5517 4.6164 0.4227 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.03 0.02 -0.03 -0.02 0.00 -0.01 0.04 2 6 -0.01 -0.03 0.01 -0.01 -0.01 0.03 0.00 -0.04 0.02 3 6 -0.01 -0.03 -0.01 0.01 0.01 0.03 0.00 -0.04 -0.02 4 6 0.00 0.03 0.03 -0.02 0.03 -0.02 0.00 -0.01 -0.04 5 6 0.00 0.02 0.01 -0.05 -0.06 0.01 0.01 0.07 -0.06 6 6 0.00 0.02 -0.01 0.05 0.06 0.01 0.01 0.07 0.06 7 1 0.01 -0.39 0.21 -0.01 -0.20 0.14 -0.01 0.28 -0.15 8 1 0.07 0.03 -0.54 0.01 -0.03 -0.22 0.04 -0.01 -0.32 9 1 0.07 0.03 0.54 -0.01 0.03 -0.22 0.04 -0.01 0.32 10 1 0.03 0.08 -0.01 0.04 0.41 -0.27 -0.07 -0.41 0.24 11 1 0.00 0.01 -0.01 -0.09 -0.34 0.10 -0.04 -0.18 0.12 12 1 0.00 0.01 0.01 0.09 0.34 0.10 -0.04 -0.18 -0.12 13 1 0.03 0.08 0.01 -0.04 -0.41 -0.27 -0.07 -0.41 -0.24 14 1 0.01 -0.39 -0.21 0.01 0.20 0.14 -0.01 0.28 0.15 22 23 24 A B A Frequencies -- 1342.6733 1387.6267 1427.4443 Red. masses -- 1.5431 1.5884 1.7084 Frc consts -- 1.6390 1.8020 2.0509 IR Inten -- 2.2303 1.0813 0.0770 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.03 0.02 -0.05 -0.09 0.02 -0.04 -0.10 2 6 0.00 0.00 -0.02 -0.01 0.06 -0.01 -0.01 0.14 0.01 3 6 0.00 0.00 -0.02 -0.01 0.06 0.01 0.01 -0.14 0.01 4 6 -0.01 -0.03 0.03 0.02 -0.05 0.09 -0.02 0.04 -0.10 5 6 -0.02 0.14 -0.05 0.00 0.06 -0.09 0.01 0.00 0.01 6 6 0.02 -0.14 -0.05 0.00 0.06 0.09 -0.01 0.00 0.01 7 1 -0.02 0.09 -0.07 0.00 -0.40 0.23 0.00 -0.35 0.28 8 1 -0.02 0.03 0.15 -0.04 -0.05 0.32 -0.07 -0.04 0.49 9 1 0.02 -0.03 0.15 -0.04 -0.05 -0.32 0.07 0.04 0.49 10 1 0.00 -0.07 0.11 -0.06 -0.33 0.14 0.05 -0.05 0.08 11 1 -0.11 -0.59 0.25 -0.04 -0.10 0.10 0.00 0.01 0.08 12 1 0.11 0.59 0.25 -0.04 -0.10 -0.10 0.00 -0.01 0.08 13 1 0.00 0.07 0.11 -0.06 -0.33 -0.14 -0.05 0.05 0.08 14 1 0.02 -0.09 -0.07 0.00 -0.40 -0.23 0.00 0.35 0.28 25 26 27 B A A Frequencies -- 1477.6954 1488.2422 1738.2480 Red. masses -- 1.0772 1.1010 8.1116 Frc consts -- 1.3858 1.4368 14.4404 IR Inten -- 2.0795 2.1891 1.6872 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 -0.18 0.36 2 6 0.00 -0.01 0.01 0.00 -0.01 0.00 0.02 0.28 -0.28 3 6 0.00 -0.01 -0.01 0.00 0.01 0.00 -0.02 -0.28 -0.28 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.04 0.18 0.36 5 6 -0.03 -0.03 -0.04 -0.03 -0.02 -0.05 -0.02 -0.02 -0.03 6 6 -0.03 -0.03 0.04 0.03 0.02 -0.05 0.02 0.02 -0.03 7 1 0.00 0.03 -0.01 0.00 0.02 -0.02 0.04 -0.14 -0.11 8 1 0.00 0.00 0.00 0.01 0.00 -0.05 0.05 -0.22 -0.17 9 1 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.05 0.22 -0.17 10 1 0.47 0.06 0.16 0.48 0.05 0.15 -0.05 0.16 -0.17 11 1 -0.06 0.25 0.42 -0.06 0.22 0.43 0.01 0.01 -0.07 12 1 -0.06 0.25 -0.42 0.06 -0.22 0.43 -0.01 -0.01 -0.07 13 1 0.47 0.06 -0.16 -0.48 -0.05 0.15 0.05 -0.16 -0.17 14 1 0.00 0.03 0.01 0.00 -0.02 -0.02 -0.04 0.14 -0.11 28 29 30 B A B Frequencies -- 1798.1317 3122.1130 3128.5630 Red. masses -- 6.4005 1.0702 1.0644 Frc consts -- 12.1930 6.1463 6.1380 IR Inten -- 0.1653 18.5024 49.1657 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.14 0.32 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.18 -0.30 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 0.18 0.30 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.14 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.04 -0.05 0.00 -0.02 -0.04 -0.01 -0.02 6 6 0.00 0.01 -0.04 0.05 0.00 -0.02 -0.04 -0.01 0.02 7 1 0.04 -0.38 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.06 -0.19 -0.20 0.00 0.01 0.00 0.00 -0.01 0.00 9 1 0.06 -0.19 0.20 0.00 -0.01 0.00 0.00 -0.01 0.00 10 1 0.09 -0.04 0.12 -0.07 0.08 0.11 -0.11 0.14 0.21 11 1 -0.01 0.01 0.06 0.68 -0.06 0.08 0.64 -0.06 0.08 12 1 -0.01 0.01 -0.06 -0.68 0.06 0.08 0.64 -0.06 -0.08 13 1 0.09 -0.04 -0.12 0.07 -0.08 0.11 -0.11 0.14 -0.21 14 1 0.04 -0.38 0.05 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A B B Frequencies -- 3201.3897 3204.8637 3304.4315 Red. masses -- 1.0922 1.0990 1.0834 Frc consts -- 6.5953 6.6505 6.9700 IR Inten -- 32.9778 27.7707 1.1137 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 -0.04 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 5 6 -0.03 0.03 0.04 0.04 -0.03 -0.04 0.00 0.00 0.00 6 6 0.03 -0.03 0.04 0.04 -0.03 0.04 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.24 -0.46 8 1 0.00 -0.04 0.00 0.00 -0.03 0.00 -0.02 0.47 0.00 9 1 0.00 0.04 0.00 0.00 -0.03 0.00 -0.02 0.47 0.00 10 1 0.25 -0.37 -0.53 -0.24 0.35 0.50 -0.01 0.01 0.02 11 1 0.14 -0.01 0.03 -0.26 0.02 -0.04 -0.01 0.00 0.00 12 1 -0.14 0.01 0.03 -0.26 0.02 0.04 -0.01 0.00 0.00 13 1 -0.25 0.37 -0.53 -0.24 0.35 -0.50 -0.01 0.01 -0.02 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.24 0.46 34 35 36 A B A Frequencies -- 3310.1271 3326.8317 3335.7648 Red. masses -- 1.0852 1.0980 1.0993 Frc consts -- 7.0059 7.1599 7.2070 IR Inten -- 6.3392 54.4662 23.4477 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 2 6 0.00 0.02 0.03 0.01 -0.02 -0.04 0.01 -0.02 -0.05 3 6 0.00 -0.02 0.03 0.01 -0.02 0.04 -0.01 0.02 -0.05 4 6 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.05 -0.19 -0.35 -0.07 0.21 0.41 -0.08 0.27 0.51 8 1 -0.03 0.58 0.00 -0.03 0.53 0.00 -0.02 0.39 0.00 9 1 0.03 -0.58 0.00 -0.03 0.53 0.00 0.02 -0.39 0.00 10 1 0.01 -0.01 -0.02 -0.01 0.01 0.02 0.01 -0.01 -0.02 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.01 -0.02 14 1 -0.05 0.19 -0.35 -0.07 0.21 -0.41 0.08 -0.27 0.51 ------------------- - 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 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 354.48598 355.05558 667.38570 X 0.08260 0.00000 0.99658 Y 0.99658 0.00000 -0.08260 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.24434 0.24394 0.12978 Rotational constants (GHZ): 5.09115 5.08298 2.70420 Zero-point vibrational energy 323989.1 (Joules/Mol) 77.43526 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 102.12 296.43 635.21 666.91 795.62 (Kelvin) 864.31 1034.62 1045.77 1218.10 1325.77 1335.19 1355.66 1371.55 1442.12 1487.18 1518.74 1646.74 1685.36 1720.48 1810.56 1924.60 1931.80 1996.48 2053.77 2126.07 2141.25 2500.95 2587.11 4492.02 4501.30 4606.08 4611.08 4754.33 4762.53 4786.56 4799.42 Zero-point correction= 0.123401 (Hartree/Particle) Thermal correction to Energy= 0.129125 Thermal correction to Enthalpy= 0.130069 Thermal correction to Gibbs Free Energy= 0.094847 Sum of electronic and zero-point Energies= -233.293321 Sum of electronic and thermal Energies= -233.287596 Sum of electronic and thermal Enthalpies= -233.286652 Sum of electronic and thermal Free Energies= -233.321875 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 81.027 21.159 74.132 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 24.555 Vibrational 79.250 15.198 10.522 Vibration 1 0.598 1.968 4.126 Vibration 2 0.641 1.831 2.079 Vibration 3 0.801 1.380 0.822 Vibration 4 0.821 1.331 0.756 Vibration 5 0.908 1.133 0.538 Vibration 6 0.959 1.030 0.448 Q Log10(Q) Ln(Q) Total Bot 0.236328D-43 -43.626484 -100.453692 Total V=0 0.136109D+14 13.133887 30.241892 Vib (Bot) 0.161794D-55 -55.791037 -128.463609 Vib (Bot) 1 0.290538D+01 0.463203 1.066563 Vib (Bot) 2 0.965538D+00 -0.015231 -0.035070 Vib (Bot) 3 0.391094D+00 -0.407719 -0.938808 Vib (Bot) 4 0.365870D+00 -0.436673 -1.005478 Vib (Bot) 5 0.282981D+00 -0.548243 -1.262376 Vib (Bot) 6 0.248378D+00 -0.604888 -1.392805 Vib (V=0) 0.931825D+01 0.969334 2.231975 Vib (V=0) 1 0.344809D+01 0.537578 1.237820 Vib (V=0) 2 0.158732D+01 0.200664 0.462047 Vib (V=0) 3 0.113479D+01 0.054914 0.126445 Vib (V=0) 4 0.111956D+01 0.049049 0.112940 Vib (V=0) 5 0.107452D+01 0.031216 0.071878 Vib (V=0) 6 0.105829D+01 0.024606 0.056658 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.518743D+05 4.714953 10.856579 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002726401 0.001817118 -0.021971600 2 6 -0.000615751 -0.019661069 0.011045146 3 6 0.000615751 0.019661069 0.011045146 4 6 -0.002726401 -0.001817118 -0.021971600 5 6 0.009269119 0.005103468 0.010586669 6 6 -0.009269119 -0.005103468 0.010586669 7 1 -0.001202641 0.005115867 0.009413541 8 1 -0.000205761 0.010683237 0.000178905 9 1 0.000205761 -0.010683237 0.000178905 10 1 0.001525686 -0.004520544 -0.007002476 11 1 -0.008672437 -0.000196090 -0.002250185 12 1 0.008672437 0.000196090 -0.002250185 13 1 -0.001525686 0.004520544 -0.007002476 14 1 0.001202641 -0.005115867 0.009413541 ------------------------------------------------------------------- Cartesian Forces: Max 0.021971600 RMS 0.008753252 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 --- 0.00034 0.00331 0.01260 0.01535 0.03040 Eigenvalues --- 0.03278 0.04485 0.04670 0.04970 0.05178 Eigenvalues --- 0.05685 0.06814 0.07650 0.07885 0.08380 Eigenvalues --- 0.11515 0.12821 0.13801 0.16842 0.19193 Eigenvalues --- 0.19681 0.20666 0.23093 0.36373 0.36941 Eigenvalues --- 0.55953 0.62337 0.73436 0.77482 0.85249 Eigenvalues --- 0.85281 0.89730 0.97657 0.98443 1.49674 Eigenvalues --- 1.59600 Quadratic step=1.311D+00 exceeds max=3.000D-01 adjusted using Lamda=-1.283D-03. Angle between NR and scaled steps= 17.83 degrees. Angle between quadratic step and forces= 75.37 degrees. ClnCor: largest displacement from symmetrization is 9.07D-13 for atom 12. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.97D-15 for atom 14. TrRot= 0.000000 0.000000 0.002733 0.000285 0.000000 0.000285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.09749 0.00273 0.00000 0.00530 0.00377 0.10126 Y1 2.68193 0.00182 0.00000 0.01193 0.01198 2.69391 Z1 0.22851 -0.02197 0.00000 -0.00859 -0.00586 0.22264 X2 -0.09749 -0.00062 0.00000 0.02288 0.02209 -0.07541 Y2 1.39094 -0.01966 0.00000 -0.00657 -0.00661 1.38433 Z2 2.35866 0.01105 0.00000 0.02574 0.02847 2.38713 X3 0.09749 0.00062 0.00000 -0.02288 -0.02209 0.07541 Y3 -1.39094 0.01966 0.00000 0.00657 0.00661 -1.38433 Z3 2.35866 0.01105 0.00000 0.02574 0.02847 2.38713 X4 -0.09749 -0.00273 0.00000 -0.00530 -0.00377 -0.10126 Y4 -2.68193 -0.00182 0.00000 -0.01193 -0.01198 -2.69391 Z4 0.22851 -0.02197 0.00000 -0.00859 -0.00586 0.22264 X5 -0.59503 0.00927 0.00000 0.04232 0.04309 -0.55193 Y5 -1.33194 0.00510 0.00000 -0.01495 -0.01526 -1.34720 Z5 -2.25524 0.01059 0.00000 -0.00394 -0.00121 -2.25645 X6 0.59503 -0.00927 0.00000 -0.04232 -0.04309 0.55193 Y6 1.33194 -0.00510 0.00000 0.01495 0.01526 1.34720 Z6 -2.25524 0.01059 0.00000 -0.00394 -0.00121 -2.25645 X7 -0.37943 -0.00120 0.00000 0.09088 0.08954 -0.28989 Y7 2.33043 0.00512 0.00000 0.02600 0.02584 2.35627 Z7 4.13306 0.00941 0.00000 0.04989 0.05262 4.18568 X8 -0.00006 -0.00021 0.00000 0.06653 0.06382 0.06376 Y8 4.70767 0.01068 0.00000 0.04158 0.04161 4.74929 Z8 0.21667 0.00018 0.00000 0.01360 0.01633 0.23300 X9 0.00006 0.00021 0.00000 -0.06653 -0.06382 -0.06376 Y9 -4.70767 -0.01068 0.00000 -0.04158 -0.04161 -4.74929 Z9 0.21667 0.00018 0.00000 0.01360 0.01633 0.23300 X10 0.14460 0.00153 0.00000 0.09274 0.09413 0.23872 Y10 -2.42213 -0.00452 0.00000 -0.00759 -0.00745 -2.42958 Z10 -3.82226 -0.00700 0.00000 -0.01646 -0.01372 -3.83598 X11 -2.62855 -0.00867 0.00000 0.01869 0.01941 -2.60915 Y11 -1.17088 -0.00020 0.00000 -0.09052 -0.09201 -1.26289 Z11 -2.51901 -0.00225 0.00000 -0.07936 -0.07663 -2.59563 X12 2.62855 0.00867 0.00000 -0.01869 -0.01941 2.60915 Y12 1.17088 0.00020 0.00000 0.09052 0.09201 1.26289 Z12 -2.51901 -0.00225 0.00000 -0.07936 -0.07663 -2.59563 X13 -0.14460 -0.00153 0.00000 -0.09274 -0.09413 -0.23872 Y13 2.42213 0.00452 0.00000 0.00759 0.00745 2.42958 Z13 -3.82226 -0.00700 0.00000 -0.01646 -0.01372 -3.83598 X14 0.37943 0.00120 0.00000 -0.09088 -0.08954 0.28989 Y14 -2.33043 -0.00512 0.00000 -0.02600 -0.02584 -2.35627 Z14 4.13306 0.00941 0.00000 0.04989 0.05262 4.18568 Item Value Threshold Converged? Maximum Force 0.021972 0.000450 NO RMS Force 0.008753 0.000300 NO Maximum Displacement 0.094126 0.001800 NO RMS Displacement 0.046275 0.001200 NO Predicted change in Energy=-2.208238D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-130|Freq|RB3LYP|6-31G(d)|C6H8|SL4911|01-Dec -2013|0||# freq b3lyp/6-31g(d) geom=connectivity||Cyclohexadiene_B3LYP _Opt_Freq||0,1|C,0.051592,1.41921411,0.12092001|C,-0.051592,0.73605306 ,1.24814909|C,0.051592,-0.73605306,1.24814909|C,-0.051592,-1.41921411, 0.12092001|C,-0.31487402,-0.70483405,-1.19342309|C,0.31487402,0.704834 05,-1.19342309|H,-0.20078702,1.23321109,2.18712217|H,-0.000032,2.49119 419,0.11465601|H,0.000032,-2.49119419,0.11465601|H,0.07651801,-1.28173 51,-2.02265315|H,-1.39097111,-0.61960505,-1.3330001|H,1.39097111,0.619 60505,-1.3330001|H,-0.07651801,1.2817351,-2.02265315|H,0.20078702,-1.2 3321109,2.18712217||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4167217 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COULD DIAGNOSE THE FAULTS OF AN APPARATUS WITH UNCANNY ACCURACY, IT WAS JUST AS WELL NOT TO LET HIM HANDLE IT. -- GEORGE THOMPSON, ABOUT HIS FATHER Job cpu time: 0 days 0 hours 1 minutes 19.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 01 15:50:10 2013.