Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11468. 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. 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 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 18-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\da\cyclohexadien e.chk Default route: MaxDisk=10GB ----------------------------- # freq ram1 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=2,16=1,25=1,41=700000,71=2,116=1,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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 -1.00496 0.95231 -0.00022 C -1.32723 -0.39425 0.00006 C -0.32222 -1.34645 0.00001 C 1.00498 -0.95229 -0.0002 C 1.32729 0.39413 0.00005 C 0.32216 1.34656 0.00013 H -1.7833 1.68956 -0.00048 H -2.35502 -0.69936 0.00131 H -0.57164 -2.38912 -0.00044 H 1.78305 -1.68983 0.0001 H 2.35503 0.6995 0.00071 H 0.57174 2.3892 -0.00021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.004960 0.952309 -0.000220 2 6 0 -1.327226 -0.394253 0.000065 3 6 0 -0.322221 -1.346450 0.000007 4 6 0 1.004976 -0.952292 -0.000197 5 6 0 1.327295 0.394134 0.000048 6 6 0 0.322159 1.346560 0.000133 7 1 0 -1.783298 1.689560 -0.000480 8 1 0 -2.355018 -0.699356 0.001307 9 1 0 -0.571644 -2.389120 -0.000438 10 1 0 1.783046 -1.689827 0.000096 11 1 0 2.355033 0.699500 0.000712 12 1 0 0.571742 2.389202 -0.000213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384588 0.000000 3 C 2.398005 1.384455 0.000000 4 C 2.768997 2.398035 1.384490 0.000000 5 C 2.398119 2.769121 2.398027 1.384468 0.000000 6 C 1.384442 2.398103 2.769030 2.398115 1.384707 7 H 1.072077 2.133138 3.369289 3.841075 3.369557 8 H 2.133227 1.072123 2.133307 3.369501 3.841243 9 H 3.369408 2.133167 1.072088 2.133121 3.369343 10 H 3.841075 3.369318 2.133086 1.072078 2.133214 11 H 3.369491 3.841266 3.369510 2.133324 1.072145 12 H 2.133226 3.369526 3.841129 3.369462 2.133344 6 7 8 9 10 6 C 0.000000 7 H 2.133213 0.000000 8 H 3.369429 2.456377 0.000000 9 H 3.841118 4.254849 2.456772 0.000000 10 H 3.369545 4.913152 4.254951 2.456334 0.000000 11 H 2.133369 4.255115 4.913388 4.254998 2.456837 12 H 1.072099 2.456769 4.255012 4.913217 4.255084 11 12 11 H 0.000000 12 H 2.456669 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.004882 0.952391 -0.000220 2 6 0 -1.327258 -0.394144 0.000065 3 6 0 -0.322332 -1.346424 0.000007 4 6 0 1.004898 -0.952375 -0.000197 5 6 0 1.327327 0.394025 0.000048 6 6 0 0.322270 1.346533 0.000133 7 1 0 -1.783159 1.689707 -0.000480 8 1 0 -2.355076 -0.699162 0.001307 9 1 0 -0.571840 -2.389073 -0.000438 10 1 0 1.782907 -1.689974 0.000096 11 1 0 2.355091 0.699305 0.000712 12 1 0 0.571939 2.389155 -0.000213 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7920082 5.7918892 2.8959745 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 120.3841324483 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=891700. 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. SCF Done: E(RAM1) = 0.393171125333E-01 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 1.0021 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 30 NOA= 15 NOB= 15 NVA= 15 NVB= 15 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=875112. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 39. LinEq1: Iter= 0 NonCon= 39 RMS=3.75D-01 Max=3.40D+00 NDo= 39 AX will form 39 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 39 RMS=5.62D-02 Max=3.19D-01 NDo= 39 LinEq1: Iter= 2 NonCon= 39 RMS=4.11D-03 Max=2.22D-02 NDo= 39 LinEq1: Iter= 3 NonCon= 39 RMS=2.70D-04 Max=1.86D-03 NDo= 39 LinEq1: Iter= 4 NonCon= 39 RMS=3.77D-05 Max=1.92D-04 NDo= 39 LinEq1: Iter= 5 NonCon= 39 RMS=3.55D-06 Max=1.82D-05 NDo= 39 LinEq1: Iter= 6 NonCon= 33 RMS=3.43D-07 Max=2.17D-06 NDo= 39 LinEq1: Iter= 7 NonCon= 18 RMS=3.89D-08 Max=2.16D-07 NDo= 39 LinEq1: Iter= 8 NonCon= 0 RMS=4.07D-09 Max=2.59D-08 NDo= 39 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 46.72 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.45881 -1.16558 -1.16553 -0.85547 -0.85544 Alpha occ. eigenvalues -- -0.66568 -0.59780 -0.56997 -0.52516 -0.52515 Alpha occ. eigenvalues -- -0.49814 -0.43982 -0.43979 -0.35843 -0.35840 Alpha virt. eigenvalues -- 0.02011 0.02013 0.10986 0.15064 0.15065 Alpha virt. eigenvalues -- 0.15482 0.15989 0.17298 0.17299 0.18993 Alpha virt. eigenvalues -- 0.18994 0.20836 0.20836 0.20939 0.22604 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.127540 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.127537 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.127527 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.127527 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.127534 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.127535 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.872480 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.872455 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.872481 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.872475 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.872451 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872459 Mulliken charges: 1 1 C -0.127540 2 C -0.127537 3 C -0.127527 4 C -0.127527 5 C -0.127534 6 C -0.127535 7 H 0.127520 8 H 0.127545 9 H 0.127519 10 H 0.127525 11 H 0.127549 12 H 0.127541 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000019 2 C 0.000008 3 C -0.000008 4 C -0.000002 5 C 0.000015 6 C 0.000006 APT charges: 1 1 C -0.119608 2 C -0.119622 3 C -0.119609 4 C -0.119615 5 C -0.119605 6 C -0.119618 7 H 0.119594 8 H 0.119630 9 H 0.119595 10 H 0.119602 11 H 0.119630 12 H 0.119620 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000014 2 C 0.000008 3 C -0.000014 4 C -0.000013 5 C 0.000025 6 C 0.000002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0008 Tot= 0.0008 N-N= 1.203841324483D+02 E-N=-2.008238112274D+02 KE=-1.890743532943D+01 Exact polarizability: 65.621 0.002 65.617 0.000 0.000 8.919 Approx polarizability: 56.149 0.002 56.145 0.000 0.001 6.842 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 --- -166.2503 -166.2084 -158.3073 -0.0017 -0.0010 -0.0004 Low frequencies --- 251.2216 251.5997 538.3574 Diagonal vibrational polarizability: 0.3624209 0.3623121 11.0667942 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 -- 251.2215 251.5997 538.3573 Red. masses -- 1.8849 1.8852 1.5278 Frc consts -- 0.0701 0.0703 0.2609 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.15 0.00 0.00 -0.05 0.00 0.00 0.09 2 6 0.00 0.00 -0.03 0.00 0.00 0.16 0.00 0.00 -0.09 3 6 0.00 0.00 -0.12 0.00 0.00 -0.11 0.00 0.00 0.09 4 6 0.00 0.00 0.15 0.00 0.00 -0.05 0.00 0.00 -0.09 5 6 0.00 0.00 -0.03 0.00 0.00 0.16 0.00 0.00 0.09 6 6 0.00 0.00 -0.12 0.00 0.00 -0.11 0.00 0.00 -0.09 7 1 0.00 0.00 0.53 0.00 0.00 -0.18 0.00 0.00 0.40 8 1 0.00 0.00 -0.11 0.00 0.00 0.54 0.00 0.00 -0.40 9 1 0.00 0.00 -0.41 0.00 0.00 -0.37 0.00 0.00 0.40 10 1 0.00 0.00 0.53 0.00 0.00 -0.17 0.00 0.00 -0.40 11 1 0.00 0.00 -0.11 0.00 0.00 0.54 0.00 0.00 0.40 12 1 0.00 0.00 -0.41 0.00 0.00 -0.37 0.00 0.00 -0.40 4 5 6 A A A Frequencies -- 551.7077 635.8765 635.8951 Red. masses -- 1.0848 5.9175 5.9170 Frc consts -- 0.1945 1.4097 1.4097 IR Inten -- 125.1716 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 -0.27 0.23 0.00 0.05 0.14 0.00 2 6 0.00 0.00 0.03 0.09 0.16 0.00 0.34 0.05 0.00 3 6 0.00 0.00 0.03 0.16 0.19 0.00 0.02 -0.29 0.00 4 6 0.00 0.00 0.03 0.27 -0.23 0.00 -0.05 -0.14 0.00 5 6 0.00 0.00 0.03 -0.09 -0.16 0.00 -0.34 -0.05 0.00 6 6 0.00 0.00 0.03 -0.16 -0.19 0.00 -0.02 0.29 0.00 7 1 0.00 0.00 -0.41 -0.22 0.26 0.00 -0.21 -0.15 0.00 8 1 0.00 0.00 -0.41 0.19 -0.19 0.00 0.28 0.18 0.00 9 1 0.00 0.00 -0.41 -0.14 0.26 0.00 -0.22 -0.22 0.00 10 1 0.00 0.00 -0.41 0.22 -0.26 0.00 0.21 0.15 0.00 11 1 0.00 0.00 -0.41 -0.19 0.19 0.00 -0.28 -0.18 0.00 12 1 0.00 0.00 -0.41 0.14 -0.26 0.00 0.22 0.22 0.00 7 8 9 A A A Frequencies -- 754.4471 754.6815 893.6409 Red. masses -- 1.2466 1.2466 1.8347 Frc consts -- 0.4181 0.4183 0.8633 IR Inten -- 0.0000 0.0001 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 -0.15 2 6 0.00 0.00 -0.01 0.00 0.00 0.08 0.00 0.00 0.02 3 6 0.00 0.00 0.07 0.00 0.00 0.05 0.00 0.00 0.12 4 6 0.00 0.00 0.08 0.00 0.00 -0.03 0.00 0.00 -0.15 5 6 0.00 0.00 0.01 0.00 0.00 -0.08 0.00 0.00 0.02 6 6 0.00 0.00 -0.07 0.00 0.00 -0.05 0.00 0.00 0.12 7 1 0.00 0.00 0.53 0.00 0.00 -0.21 0.00 0.00 0.52 8 1 0.00 0.00 0.09 0.00 0.00 -0.56 0.00 0.00 -0.08 9 1 0.00 0.00 -0.45 0.00 0.00 -0.36 0.00 0.00 -0.44 10 1 0.00 0.00 -0.53 0.00 0.00 0.21 0.00 0.00 0.52 11 1 0.00 0.00 -0.09 0.00 0.00 0.56 0.00 0.00 -0.08 12 1 0.00 0.00 0.45 0.00 0.00 0.36 0.00 0.00 -0.44 10 11 12 A A A Frequencies -- 893.7898 932.1738 1031.0595 Red. masses -- 1.8344 2.3750 6.7772 Frc consts -- 0.8634 1.2159 4.2449 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.00 0.00 -0.14 0.21 -0.20 0.00 2 6 0.00 0.00 -0.16 0.00 0.00 0.14 -0.28 -0.08 0.00 3 6 0.00 0.00 0.10 0.00 0.00 -0.14 0.07 0.29 0.00 4 6 0.00 0.00 0.06 0.00 0.00 0.14 0.21 -0.20 0.00 5 6 0.00 0.00 -0.16 0.00 0.00 -0.14 -0.28 -0.08 0.00 6 6 0.00 0.00 0.10 0.00 0.00 0.14 0.07 0.29 0.00 7 1 0.00 0.00 -0.20 0.00 0.00 0.38 0.20 -0.19 0.00 8 1 0.00 0.00 0.55 0.00 0.00 -0.38 -0.27 -0.08 0.00 9 1 0.00 0.00 -0.34 0.00 0.00 0.38 0.06 0.27 0.00 10 1 0.00 0.00 -0.20 0.00 0.00 -0.38 0.20 -0.19 0.00 11 1 0.00 0.00 0.55 0.00 0.00 0.38 -0.27 -0.08 0.00 12 1 0.00 0.00 -0.34 0.00 0.00 -0.38 0.06 0.27 0.00 13 14 15 A A A Frequencies -- 1093.9317 1094.0401 1103.1000 Red. masses -- 1.1455 1.1454 1.1035 Frc consts -- 0.8076 0.8078 0.7911 IR Inten -- 1.8800 1.8811 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 -0.05 0.04 0.00 -0.03 -0.03 0.00 2 6 0.06 0.01 0.00 -0.01 -0.02 0.00 -0.01 0.04 0.00 3 6 0.00 0.04 0.00 0.02 0.04 0.00 0.04 -0.01 0.00 4 6 0.00 -0.03 0.00 -0.05 0.04 0.00 -0.03 -0.03 0.00 5 6 0.06 0.01 0.00 -0.01 -0.02 0.00 -0.01 0.04 0.00 6 6 0.00 0.04 0.00 0.02 0.04 0.00 0.04 -0.01 0.00 7 1 -0.36 -0.41 0.00 -0.17 -0.10 0.00 0.28 0.29 0.00 8 1 0.08 -0.08 0.00 0.15 -0.54 0.00 0.12 -0.39 0.00 9 1 -0.41 0.14 0.00 0.38 -0.04 0.00 -0.39 0.09 0.00 10 1 -0.36 -0.41 0.00 -0.17 -0.10 0.00 0.28 0.29 0.00 11 1 0.08 -0.08 0.00 0.15 -0.54 0.00 0.12 -0.39 0.00 12 1 -0.41 0.14 0.00 0.38 -0.05 0.00 -0.39 0.09 0.00 16 17 18 A A A Frequencies -- 1163.8320 1163.8982 1264.4992 Red. masses -- 1.0389 1.0389 1.2466 Frc consts -- 0.8291 0.8292 1.1744 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.02 0.01 0.00 -0.04 -0.04 0.00 2 6 0.02 0.01 0.00 0.00 0.02 0.00 0.02 -0.06 0.00 3 6 0.01 -0.02 0.00 0.01 0.02 0.00 0.06 -0.01 0.00 4 6 0.00 -0.02 0.00 0.02 -0.01 0.00 0.04 0.04 0.00 5 6 -0.02 -0.01 0.00 0.00 -0.02 0.00 -0.02 0.06 0.00 6 6 -0.01 0.02 0.00 -0.01 -0.02 0.00 -0.06 0.01 0.00 7 1 0.35 0.39 0.00 -0.18 -0.15 0.00 0.28 0.29 0.00 8 1 0.04 -0.05 0.00 -0.16 0.55 0.00 -0.11 0.39 0.00 9 1 0.45 -0.12 0.00 0.33 -0.06 0.00 -0.39 0.09 0.00 10 1 -0.35 -0.39 0.00 0.18 0.15 0.00 -0.28 -0.29 0.00 11 1 -0.04 0.05 0.00 0.16 -0.55 0.00 0.12 -0.39 0.00 12 1 -0.45 0.12 0.00 -0.33 0.06 0.00 0.39 -0.09 0.00 19 20 21 A A A Frequencies -- 1314.3289 1435.6931 1592.2454 Red. masses -- 6.2729 5.9048 4.9988 Frc consts -- 6.3845 7.1710 7.4668 IR Inten -- 0.0000 0.0000 10.6799 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.19 0.00 -0.19 -0.20 0.00 0.14 0.23 0.00 2 6 0.27 0.08 0.00 -0.08 0.26 0.00 -0.22 0.00 0.00 3 6 0.07 0.27 0.00 0.26 -0.06 0.00 0.15 -0.19 0.00 4 6 -0.21 0.19 0.00 -0.19 -0.20 0.00 0.14 0.23 0.00 5 6 -0.27 -0.08 0.00 -0.08 0.26 0.00 -0.22 0.00 0.00 6 6 -0.07 -0.27 0.00 0.27 -0.06 0.00 0.15 -0.19 0.00 7 1 0.21 -0.20 0.00 -0.21 -0.22 0.00 -0.31 -0.25 0.00 8 1 0.28 0.08 0.00 -0.09 0.29 0.00 -0.17 -0.15 0.00 9 1 0.07 0.29 0.00 0.30 -0.07 0.00 -0.32 -0.07 0.00 10 1 -0.21 0.20 0.00 -0.21 -0.22 0.00 -0.31 -0.25 0.00 11 1 -0.28 -0.08 0.00 -0.09 0.29 0.00 -0.17 -0.15 0.00 12 1 -0.07 -0.29 0.00 0.30 -0.07 0.00 -0.32 -0.07 0.00 22 23 24 A A A Frequencies -- 1592.4074 1807.8893 1808.1981 Red. masses -- 4.9995 11.0710 11.0715 Frc consts -- 7.4694 21.3197 21.3278 IR Inten -- 10.6731 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.09 0.00 0.03 -0.23 0.00 0.38 0.32 0.00 2 6 -0.02 0.27 0.00 -0.19 0.47 0.00 -0.15 -0.17 0.00 3 6 -0.22 -0.11 0.00 0.31 -0.22 0.00 0.40 0.04 0.00 4 6 0.20 -0.09 0.00 -0.03 0.24 0.00 -0.38 -0.32 0.00 5 6 -0.02 0.27 0.00 0.19 -0.47 0.00 0.15 0.17 0.00 6 6 -0.22 -0.11 0.00 -0.31 0.22 0.00 -0.40 -0.04 0.00 7 1 0.07 -0.22 0.00 0.12 -0.09 0.00 -0.02 -0.08 0.00 8 1 0.16 -0.37 0.00 -0.01 -0.08 0.00 -0.15 -0.03 0.00 9 1 0.24 -0.21 0.00 -0.07 -0.10 0.00 -0.03 0.11 0.00 10 1 0.07 -0.22 0.00 -0.12 0.08 0.00 0.02 0.08 0.00 11 1 0.16 -0.37 0.00 0.01 0.08 0.00 0.15 0.03 0.00 12 1 0.24 -0.21 0.00 0.07 0.10 0.00 0.03 -0.11 0.00 25 26 27 A A A Frequencies -- 3382.7300 3385.3692 3385.6140 Red. masses -- 1.0776 1.0761 1.0761 Frc consts -- 7.2649 7.2665 7.2675 IR Inten -- 0.0250 0.0032 0.0017 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 0.01 -0.01 0.00 0.03 -0.03 0.00 2 6 0.03 0.01 0.00 -0.04 -0.01 0.00 0.00 0.00 0.00 3 6 -0.01 -0.03 0.00 0.00 0.03 0.00 -0.01 -0.03 0.00 4 6 -0.02 0.02 0.00 -0.01 0.01 0.00 -0.03 0.03 0.00 5 6 0.03 0.01 0.00 0.04 0.01 0.00 0.01 0.00 0.00 6 6 -0.01 -0.03 0.00 0.00 -0.03 0.00 0.01 0.03 0.00 7 1 0.29 -0.27 0.00 -0.16 0.15 0.00 -0.38 0.36 0.00 8 1 -0.39 -0.12 0.00 0.55 0.16 0.00 0.07 0.02 0.00 9 1 0.09 0.38 0.00 -0.09 -0.35 0.00 0.10 0.44 0.00 10 1 0.29 -0.28 0.00 0.15 -0.14 0.00 0.39 -0.37 0.00 11 1 -0.41 -0.12 0.00 -0.54 -0.16 0.00 -0.08 -0.02 0.00 12 1 0.10 0.40 0.00 0.08 0.33 0.00 -0.10 -0.44 0.00 28 29 30 A A A Frequencies -- 3393.1847 3393.4336 3403.8580 Red. masses -- 1.0819 1.0819 1.0915 Frc consts -- 7.3390 7.3401 7.4512 IR Inten -- 88.4535 88.4443 0.0027 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.03 0.03 0.00 -0.03 0.02 0.00 2 6 0.04 0.01 0.00 -0.01 0.00 0.00 -0.03 -0.01 0.00 3 6 0.01 0.03 0.00 0.01 0.04 0.00 -0.01 -0.03 0.00 4 6 0.01 -0.01 0.00 -0.03 0.03 0.00 0.03 -0.02 0.00 5 6 0.04 0.01 0.00 -0.01 0.00 0.00 0.03 0.01 0.00 6 6 0.01 0.03 0.00 0.01 0.04 0.00 0.01 0.03 0.00 7 1 -0.15 0.15 0.00 0.39 -0.37 0.00 0.30 -0.28 0.00 8 1 -0.54 -0.16 0.00 0.08 0.03 0.00 0.39 0.12 0.00 9 1 -0.08 -0.35 0.00 -0.11 -0.44 0.00 0.10 0.40 0.00 10 1 -0.16 0.15 0.00 0.39 -0.37 0.00 -0.30 0.28 0.00 11 1 -0.54 -0.16 0.00 0.08 0.03 0.00 -0.38 -0.11 0.00 12 1 -0.08 -0.36 0.00 -0.11 -0.43 0.00 -0.09 -0.39 0.00 ------------------- - 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 Molecular mass: 78.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 311.59162 311.59802 623.18961 X 0.99967 0.02554 0.00000 Y -0.02554 0.99967 -0.00001 Z 0.00000 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27797 0.27797 0.13898 Rotational constants (GHZ): 5.79201 5.79189 2.89597 Zero-point vibrational energy 268577.8 (Joules/Mol) 64.19164 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 361.45 362.00 774.58 793.78 914.88 (Kelvin) 914.91 1085.48 1085.82 1285.75 1285.96 1341.19 1483.46 1573.92 1574.08 1587.11 1674.49 1674.59 1819.33 1891.02 2065.64 2290.88 2291.12 2601.15 2601.59 4866.99 4870.79 4871.14 4882.03 4882.39 4897.39 Zero-point correction= 0.102296 (Hartree/Particle) Thermal correction to Energy= 0.107296 Thermal correction to Enthalpy= 0.108240 Thermal correction to Gibbs Free Energy= 0.074369 Sum of electronic and zero-point Energies= 0.141613 Sum of electronic and thermal Energies= 0.146613 Sum of electronic and thermal Enthalpies= 0.147557 Sum of electronic and thermal Free Energies= 0.113686 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 67.329 18.839 71.288 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.979 Rotational 0.889 2.981 25.607 Vibrational 65.552 12.878 6.702 Vibration 1 0.663 1.761 1.722 Vibration 2 0.664 1.760 1.719 Vibration 3 0.893 1.165 0.569 Vibration 4 0.907 1.136 0.541 Q Log10(Q) Ln(Q) Total Bot 0.620614D-34 -34.207178 -78.764939 Total V=0 0.700748D+13 12.845562 29.577999 Vib (Bot) 0.260067D-46 -46.584914 -107.265729 Vib (Bot) 1 0.776441D+00 -0.109892 -0.253035 Vib (Bot) 2 0.775134D+00 -0.110623 -0.254719 Vib (Bot) 3 0.294750D+00 -0.530546 -1.221627 Vib (Bot) 4 0.283982D+00 -0.546709 -1.258844 Vib (V=0) 0.293647D+01 0.467826 1.077209 Vib (V=0) 1 0.142350D+01 0.153359 0.353122 Vib (V=0) 2 0.142241D+01 0.153024 0.352350 Vib (V=0) 3 0.108041D+01 0.033589 0.077342 Vib (V=0) 4 0.107502D+01 0.031416 0.072338 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.271012D+08 7.432989 17.115090 Rotational 0.880535D+05 4.944747 11.385700 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001489627 -0.001498152 0.000030986 2 6 0.002007841 0.000666000 0.000058009 3 6 0.000433170 0.002003111 -0.000064765 4 6 -0.001470286 0.001476705 0.000043737 5 6 -0.002119046 -0.000453037 0.000043211 6 6 -0.000330086 -0.002165822 -0.000087906 7 1 -0.015356492 0.014566542 0.000000018 8 1 -0.020246654 -0.006024718 -0.000032573 9 1 -0.004928664 -0.020579895 0.000021104 10 1 0.015371924 -0.014552628 -0.000018467 11 1 0.020228593 0.006003730 -0.000013106 12 1 0.004920073 0.020558164 0.000019751 ------------------------------------------------------------------- Cartesian Forces: Max 0.020579895 RMS 0.008675018 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 --- 0.00425 0.00426 0.01446 0.01928 0.04618 Eigenvalues --- 0.04619 0.04821 0.05801 0.05802 0.07200 Eigenvalues --- 0.07202 0.10948 0.10948 0.18716 0.20540 Eigenvalues --- 0.20547 0.20714 0.26589 0.30169 0.50060 Eigenvalues --- 0.50068 0.79792 0.79801 0.90099 1.01714 Eigenvalues --- 1.30377 1.31943 1.31970 1.52552 1.52602 Angle between quadratic step and forces= 21.67 degrees. Linear search not attempted -- first point. TrRot= -0.000010 -0.000003 0.000111 0.000000 0.000004 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.89910 0.00149 0.00000 -0.01417 -0.01418 -1.91328 Y1 1.79960 -0.00150 0.00000 0.01335 0.01335 1.81295 Z1 -0.00042 0.00003 0.00000 0.00082 0.00093 0.00052 X2 -2.50809 0.00201 0.00000 -0.01861 -0.01862 -2.52671 Y2 -0.74503 0.00067 0.00000 -0.00543 -0.00543 -0.75046 Z2 0.00012 0.00006 0.00000 -0.00051 -0.00039 -0.00027 X3 -0.60891 0.00043 0.00000 -0.00453 -0.00454 -0.61345 Y3 -2.54442 0.00200 0.00000 -0.01898 -0.01899 -2.56341 Z3 0.00001 -0.00006 0.00000 0.00059 0.00071 0.00072 X4 1.89913 -0.00147 0.00000 0.01412 0.01411 1.91324 Y4 -1.79957 0.00148 0.00000 -0.01339 -0.01339 -1.81296 Z4 -0.00037 0.00004 0.00000 0.00081 0.00091 0.00054 X5 2.50822 -0.00212 0.00000 0.01846 0.01845 2.52667 Y5 0.74481 -0.00045 0.00000 0.00564 0.00563 0.75044 Z5 0.00009 0.00004 0.00000 -0.00052 -0.00042 -0.00033 X6 0.60879 -0.00033 0.00000 0.00462 0.00461 0.61340 Y6 2.54463 -0.00217 0.00000 0.01878 0.01877 2.56340 Z6 0.00025 -0.00009 0.00000 0.00015 0.00025 0.00051 X7 -3.36994 -0.01536 0.00000 -0.04954 -0.04955 -3.41950 Y7 3.19281 0.01457 0.00000 0.04747 0.04746 3.24027 Z7 -0.00091 0.00000 0.00000 0.00191 0.00203 0.00112 X8 -4.45034 -0.02025 0.00000 -0.06555 -0.06556 -4.51590 Y8 -1.32159 -0.00602 0.00000 -0.01972 -0.01972 -1.34132 Z8 0.00247 -0.00003 0.00000 -0.00523 -0.00510 -0.00263 X9 -1.08025 -0.00493 0.00000 -0.01616 -0.01617 -1.09642 Y9 -4.51478 -0.02058 0.00000 -0.06671 -0.06672 -4.58150 Z9 -0.00083 0.00002 0.00000 0.00248 0.00259 0.00176 X10 3.36947 0.01537 0.00000 0.05006 0.05005 3.41952 Y10 -3.19331 -0.01455 0.00000 -0.04690 -0.04690 -3.24021 Z10 0.00018 -0.00002 0.00000 0.00044 0.00053 0.00072 X11 4.45037 0.02023 0.00000 0.06552 0.06551 4.51588 Y11 1.32186 0.00600 0.00000 0.01937 0.01937 1.34123 Z11 0.00134 -0.00001 0.00000 -0.00374 -0.00364 -0.00230 X12 1.08044 0.00492 0.00000 0.01590 0.01589 1.09633 Y12 4.51494 0.02056 0.00000 0.06657 0.06657 4.58150 Z12 -0.00040 0.00002 0.00000 0.00149 0.00160 0.00120 Item Value Threshold Converged? Maximum Force 0.020580 0.000450 NO RMS Force 0.008675 0.000300 NO Maximum Displacement 0.066716 0.001800 NO RMS Displacement 0.029097 0.001200 NO Predicted change in Energy=-4.222537D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-290|Freq|RAM1|ZDO|C6H6|MKN112|18-Nov-2015|0 ||# freq ram1 geom=connectivity||Title Card Required||0,1|C,-1.0049602 1,0.95230865,-0.00021967|C,-1.32722573,-0.39425292,0.00006487|C,-0.322 22084,-1.3464503,0.00000692|C,1.00497597,-0.95229199,-0.00019706|C,1.3 272948,0.39413392,0.00004814|C,0.32215904,1.34655951,0.0001329|H,-1.78 329799,1.68956015,-0.00047966|H,-2.35501814,-0.69935625,0.00130677|H,- 0.57164363,-2.38912037,-0.00043839|H,1.78304625,-1.68982669,0.00009575 |H,2.35503311,0.6994995,0.00071155|H,0.57174224,2.38920245,-0.0002126| |Version=EM64W-G09RevD.01|State=1-A|HF=0.0393171|RMSD=6.331e-009|RMSF= 8.675e-003|ZeroPoint=0.1022959|Thermal=0.1072956|Dipole=0.0000092,0.00 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TO COMPREHEND NECTAR REQUIRES SOREST NEED. EMILY DICKINSON Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 18 11:24:52 2015.