Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6920. 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 e2.chk Default route: MaxDisk=10GB --------------------------------------- # opt=calcfc freq am1 geom=connectivity --------------------------------------- 1/10=4,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.76606 -0.83196 0. C 0.6291 -0.83196 0. C 1.32664 0.37579 0. C 0.62898 1.5843 -0.0012 C -0.76584 1.58422 -0.00168 C -1.46344 0.37602 -0.00068 H -1.31582 -1.78428 0.00045 H 1.17861 -1.78447 0.00132 H 2.42632 0.37587 0.00063 H 1.17918 2.53644 -0.00126 H -1.31597 2.5365 -0.00263 H -2.56305 0.3762 -0.00086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3948 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0996 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3947 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0997 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3954 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0997 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3948 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0997 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3951 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0998 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9985 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.9972 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.0043 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.0086 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.9808 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.0106 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.9942 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.0128 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 119.993 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.994 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.9811 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.0249 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.0047 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.0113 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.984 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.0 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.008 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 119.992 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0323 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9532 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9729 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.052 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0149 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.9892 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9798 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.0056 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0568 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 179.9619 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.9777 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) 0.041 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0341 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) -179.9964 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,5) -179.9846 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,10) -0.0151 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0131 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,11) -179.9995 calculate D2E/DX2 analytically ! ! D19 D(10,4,5,6) -179.9563 calculate D2E/DX2 analytically ! ! D20 D(10,4,5,11) 0.0311 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) -0.0376 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,12) 179.9881 calculate D2E/DX2 analytically ! ! D23 D(11,5,6,1) 179.975 calculate D2E/DX2 analytically ! ! D24 D(11,5,6,12) 0.0007 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.766063 -0.831960 0.000000 2 6 0 0.629097 -0.831960 0.000000 3 6 0 1.326635 0.375791 0.000000 4 6 0 0.628981 1.584300 -0.001199 5 6 0 -0.765844 1.584222 -0.001678 6 6 0 -1.463445 0.376016 -0.000682 7 1 0 -1.315822 -1.784277 0.000450 8 1 0 1.178605 -1.784473 0.001315 9 1 0 2.426315 0.375871 0.000634 10 1 0 1.179181 2.536443 -0.001258 11 1 0 -1.315966 2.536503 -0.002631 12 1 0 -2.563049 0.376199 -0.000862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.099610 2.165553 3.412986 3.889675 3.413102 8 H 2.165414 1.099655 2.165330 3.413316 3.889601 9 H 3.413229 2.165375 1.099680 2.165806 3.413209 10 H 3.889745 3.413024 2.165678 1.099680 2.165606 11 H 3.413055 3.889707 3.413506 2.165528 1.099761 12 H 2.165365 3.413128 3.889684 3.412999 2.165471 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.412938 2.494427 0.000000 9 H 3.889760 4.320860 2.494768 0.000000 10 H 3.413344 4.989355 4.320917 2.494678 0.000000 11 H 2.165516 4.320781 4.989362 4.321228 2.495147 12 H 1.099604 2.494641 4.320704 4.989364 4.320988 11 12 11 H 0.000000 12 H 2.494420 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 -0.176717 -1.383752 0.000005 2 6 0 1.110106 -0.844719 -0.000364 3 6 0 1.286853 0.538749 0.000194 4 6 0 0.176454 1.383870 -0.000075 5 6 0 -1.110031 0.844894 -0.000185 6 6 0 -1.286660 -0.539018 0.000252 7 1 0 -0.315850 -2.474525 0.000015 8 1 0 1.984957 -1.510960 0.000218 9 1 0 2.301110 0.963694 0.000537 10 1 0 0.316060 2.474652 0.000306 11 1 0 -1.985358 1.510684 -0.000405 12 1 0 -2.300948 -0.963691 0.000364 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6865650 5.6862639 2.8432074 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 119.6010033157 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) = 0.349530577403E-01 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 1.0019 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 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= 36 RMS=1.94D-02 Max=1.12D-01 NDo= 36 AX will form 39 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 36 RMS=3.92D-03 Max=3.86D-02 NDo= 39 LinEq1: Iter= 2 NonCon= 36 RMS=6.79D-04 Max=5.99D-03 NDo= 39 LinEq1: Iter= 3 NonCon= 36 RMS=1.02D-04 Max=6.27D-04 NDo= 39 LinEq1: Iter= 4 NonCon= 36 RMS=1.50D-05 Max=1.00D-04 NDo= 39 LinEq1: Iter= 5 NonCon= 36 RMS=2.27D-06 Max=1.80D-05 NDo= 39 LinEq1: Iter= 6 NonCon= 30 RMS=3.35D-07 Max=2.19D-06 NDo= 39 LinEq1: Iter= 7 NonCon= 20 RMS=4.00D-08 Max=2.47D-07 NDo= 39 LinEq1: Iter= 8 NonCon= 0 RMS=4.37D-09 Max=2.40D-08 NDo= 39 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -- -1.43865 -1.15288 -1.15282 -0.84749 -0.84743 Alpha occ. eigenvalues -- -0.65620 -0.59250 -0.56597 -0.52042 -0.52040 Alpha occ. eigenvalues -- -0.49177 -0.43692 -0.43686 -0.35477 -0.35473 Alpha virt. eigenvalues -- 0.02037 0.02041 0.10944 0.14831 0.14834 Alpha virt. eigenvalues -- 0.14876 0.15409 0.16900 0.16901 0.18827 Alpha virt. eigenvalues -- 0.18828 0.20624 0.20625 0.21054 0.22541 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.130115 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.130114 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130123 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.130114 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.130113 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.130118 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 0.869885 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.869907 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.869867 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.869866 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.869887 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869890 Mulliken charges: 1 1 C -0.130115 2 C -0.130114 3 C -0.130123 4 C -0.130114 5 C -0.130113 6 C -0.130118 7 H 0.130115 8 H 0.130093 9 H 0.130133 10 H 0.130134 11 H 0.130113 12 H 0.130110 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C -0.000022 3 C 0.000010 4 C 0.000019 5 C 0.000000 6 C -0.000008 APT charges: 1 1 C -0.130115 2 C -0.130114 3 C -0.130123 4 C -0.130114 5 C -0.130113 6 C -0.130118 7 H 0.130115 8 H 0.130093 9 H 0.130133 10 H 0.130134 11 H 0.130113 12 H 0.130110 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C -0.000022 3 C 0.000010 4 C 0.000019 5 C 0.000000 6 C -0.000008 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0002 Z= 0.0008 Tot= 0.0009 N-N= 1.196010033157D+02 E-N=-1.995955388853D+02 KE=-1.879692650063D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 58.280 0.003 58.281 -0.001 0.000 6.910 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052919 -0.000071523 -0.000023879 2 6 -0.000096824 -0.000220327 0.000130978 3 6 -0.000023704 0.000429901 -0.000068328 4 6 0.000268720 -0.000225205 0.000041478 5 6 -0.000117197 0.000097594 0.000024659 6 6 -0.000041203 0.000085493 -0.000060529 7 1 -0.000015922 -0.000042684 0.000003174 8 1 0.000022649 -0.000017456 -0.000041999 9 1 -0.000012269 0.000009333 -0.000000297 10 1 -0.000025286 -0.000005105 -0.000018121 11 1 0.000039445 -0.000038178 0.000002238 12 1 -0.000051327 -0.000001843 0.000010626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000429901 RMS 0.000111363 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000250635 RMS 0.000057691 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.01286 0.01286 0.01385 0.02578 0.02578 Eigenvalues --- 0.02867 0.03155 0.03188 0.03188 0.09910 Eigenvalues --- 0.11435 0.11436 0.11455 0.11743 0.11744 Eigenvalues --- 0.19039 0.19041 0.19378 0.32658 0.35246 Eigenvalues --- 0.35251 0.35883 0.36819 0.36825 0.36985 Eigenvalues --- 0.58233 0.58260 0.61999 0.62027 0.80780 RFO step: Lambda=-6.70087601D-07 EMin= 1.28555683D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028016 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.00002 0.00000 -0.00021 -0.00021 2.63626 R2 2.63584 0.00014 0.00000 0.00042 0.00042 2.63626 R3 2.07796 0.00004 0.00000 0.00011 0.00011 2.07808 R4 2.63562 0.00025 0.00000 0.00064 0.00064 2.63626 R5 2.07805 0.00003 0.00000 0.00003 0.00003 2.07808 R6 2.63697 -0.00025 0.00000 -0.00071 -0.00071 2.63626 R7 2.07809 -0.00001 0.00000 -0.00002 -0.00002 2.07808 R8 2.63584 0.00011 0.00000 0.00042 0.00042 2.63626 R9 2.07809 -0.00002 0.00000 -0.00002 -0.00002 2.07808 R10 2.63643 0.00005 0.00000 -0.00017 -0.00017 2.63626 R11 2.07825 -0.00005 0.00000 -0.00017 -0.00017 2.07808 R12 2.07795 0.00005 0.00000 0.00013 0.00013 2.07808 A1 2.09437 -0.00002 0.00000 0.00003 0.00003 2.09440 A2 2.09435 0.00000 0.00000 0.00005 0.00005 2.09440 A3 2.09447 0.00002 0.00000 -0.00008 -0.00008 2.09440 A4 2.09455 -0.00003 0.00000 -0.00015 -0.00015 2.09440 A5 2.09406 0.00003 0.00000 0.00034 0.00034 2.09439 A6 2.09458 0.00000 0.00000 -0.00018 -0.00018 2.09440 A7 2.09429 0.00003 0.00000 0.00010 0.00010 2.09440 A8 2.09462 -0.00001 0.00000 -0.00022 -0.00022 2.09440 A9 2.09427 -0.00003 0.00000 0.00012 0.00012 2.09440 A10 2.09429 0.00003 0.00000 0.00011 0.00010 2.09440 A11 2.09407 0.00000 0.00000 0.00033 0.00033 2.09440 A12 2.09483 -0.00004 0.00000 -0.00043 -0.00043 2.09439 A13 2.09448 0.00000 0.00000 -0.00008 -0.00008 2.09440 A14 2.09459 -0.00002 0.00000 -0.00020 -0.00020 2.09440 A15 2.09411 0.00001 0.00000 0.00028 0.00028 2.09440 A16 2.09440 -0.00002 0.00000 0.00000 0.00000 2.09440 A17 2.09453 0.00001 0.00000 -0.00014 -0.00014 2.09440 A18 2.09426 0.00001 0.00000 0.00014 0.00014 2.09440 D1 0.00056 -0.00002 0.00000 -0.00056 -0.00056 0.00000 D2 3.14078 0.00002 0.00000 0.00082 0.00082 -3.14159 D3 -3.14112 -0.00002 0.00000 -0.00047 -0.00047 3.14159 D4 -0.00091 0.00002 0.00000 0.00091 0.00091 0.00000 D5 0.00026 -0.00001 0.00000 -0.00026 -0.00026 0.00000 D6 3.14140 0.00001 0.00000 0.00019 0.00019 3.14159 D7 -3.14124 -0.00001 0.00000 -0.00035 -0.00035 -3.14159 D8 -0.00010 0.00001 0.00000 0.00010 0.00010 0.00000 D9 -0.00099 0.00003 0.00000 0.00099 0.00099 0.00000 D10 3.14093 0.00002 0.00000 0.00067 0.00067 3.14159 D11 -3.14120 -0.00001 0.00000 -0.00039 -0.00039 3.14159 D12 0.00072 -0.00002 0.00000 -0.00072 -0.00072 0.00000 D13 0.00060 -0.00002 0.00000 -0.00060 -0.00060 0.00000 D14 -3.14153 0.00000 0.00000 -0.00006 -0.00006 3.14159 D15 -3.14132 -0.00001 0.00000 -0.00027 -0.00027 3.14159 D16 -0.00026 0.00001 0.00000 0.00026 0.00026 0.00000 D17 0.00023 -0.00001 0.00000 -0.00023 -0.00023 0.00000 D18 -3.14158 0.00001 0.00000 -0.00001 -0.00001 -3.14159 D19 -3.14083 -0.00002 0.00000 -0.00076 -0.00076 -3.14159 D20 0.00054 -0.00001 0.00000 -0.00054 -0.00054 0.00000 D21 -0.00066 0.00002 0.00000 0.00066 0.00066 0.00000 D22 3.14138 0.00000 0.00000 0.00021 0.00021 -3.14159 D23 3.14116 0.00001 0.00000 0.00044 0.00044 -3.14159 D24 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000251 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.000951 0.001800 YES RMS Displacement 0.000280 0.001200 YES Predicted change in Energy=-3.350438D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3948 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0996 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3947 -DE/DX = 0.0002 ! ! R5 R(2,8) 1.0997 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3954 -DE/DX = -0.0003 ! ! R7 R(3,9) 1.0997 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3948 -DE/DX = 0.0001 ! ! R9 R(4,10) 1.0997 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3951 -DE/DX = 0.0001 ! ! R11 R(5,11) 1.0998 -DE/DX = -0.0001 ! ! R12 R(6,12) 1.0996 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 119.9985 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.9972 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0043 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0086 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9808 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.0106 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9942 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.0128 -DE/DX = 0.0 ! ! A9 A(4,3,9) 119.993 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.994 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.9811 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.0249 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0047 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.0113 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.984 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.0 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.008 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.992 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0323 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -180.0468 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 180.0271 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.052 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0149 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.9892 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9798 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.0056 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0568 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 179.9619 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 180.0223 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.041 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0341 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 180.0036 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) 180.0154 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) -0.0151 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0131 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) -179.9995 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) -179.9563 -DE/DX = 0.0 ! ! D20 D(10,4,5,11) 0.0311 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.0376 -DE/DX = 0.0 ! ! D22 D(4,5,6,12) -180.0119 -DE/DX = 0.0 ! ! D23 D(11,5,6,1) -180.025 -DE/DX = 0.0 ! ! D24 D(11,5,6,12) 0.0007 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.766063 -0.831960 0.000000 2 6 0 0.629097 -0.831960 0.000000 3 6 0 1.326635 0.375791 0.000000 4 6 0 0.628981 1.584300 -0.001199 5 6 0 -0.765844 1.584222 -0.001678 6 6 0 -1.463445 0.376016 -0.000682 7 1 0 -1.315822 -1.784277 0.000450 8 1 0 1.178605 -1.784473 0.001315 9 1 0 2.426315 0.375871 0.000634 10 1 0 1.179181 2.536443 -0.001258 11 1 0 -1.315966 2.536503 -0.002631 12 1 0 -2.563049 0.376199 -0.000862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.099610 2.165553 3.412986 3.889675 3.413102 8 H 2.165414 1.099655 2.165330 3.413316 3.889601 9 H 3.413229 2.165375 1.099680 2.165806 3.413209 10 H 3.889745 3.413024 2.165678 1.099680 2.165606 11 H 3.413055 3.889707 3.413506 2.165528 1.099761 12 H 2.165365 3.413128 3.889684 3.412999 2.165471 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.412938 2.494427 0.000000 9 H 3.889760 4.320860 2.494768 0.000000 10 H 3.413344 4.989355 4.320917 2.494678 0.000000 11 H 2.165516 4.320781 4.989362 4.321228 2.495147 12 H 1.099604 2.494641 4.320704 4.989364 4.320988 11 12 11 H 0.000000 12 H 2.494420 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 -0.176717 -1.383752 0.000005 2 6 0 1.110106 -0.844719 -0.000364 3 6 0 1.286853 0.538749 0.000194 4 6 0 0.176454 1.383870 -0.000075 5 6 0 -1.110031 0.844894 -0.000185 6 6 0 -1.286660 -0.539018 0.000252 7 1 0 -0.315850 -2.474525 0.000015 8 1 0 1.984957 -1.510960 0.000218 9 1 0 2.301110 0.963694 0.000537 10 1 0 0.316060 2.474652 0.000306 11 1 0 -1.985358 1.510684 -0.000405 12 1 0 -2.300948 -0.963691 0.000364 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6865650 5.6862639 2.8432074 1|1| IMPERIAL COLLEGE-CHWS-290|FOpt|RAM1|ZDO|C6H6|MKN112|18-Nov-2015|0 ||# opt=calcfc freq am1 geom=connectivity||Title Card Required||0,1|C, -0.76606262,-0.83196045,0.|C,0.62909738,-0.83196045,0.|C,1.32663538,0. 37579055,0.|C,0.62898138,1.58429955,-0.001199|C,-0.76584362,1.58422155 ,-0.001678|C,-1.46344462,0.37601555,-0.000682|H,-1.31582162,-1.7842774 5,0.00045|H,1.17860538,-1.78447345,0.001315|H,2.42631538,0.37587055,0. 000634|H,1.17918138,2.53644255,-0.001258|H,-1.31596562,2.53650255,-0.0 02631|H,-2.56304862,0.37619855,-0.000862||Version=EM64W-G09RevD.01|Sta te=1-A|HF=0.0349531|RMSD=7.620e-009|RMSF=1.114e-004|Dipole=0.0000419,0 .0000688,0.0003248|Polar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C6H6)]||@ ERROR IS A HARDY PLANT... IT FLOURISHETH IN EVERY SOIL. MARTIN FARQUHAR TUPPER Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 18 11:27:42 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\da\cyclohexadiene2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.76606262,-0.83196045,0. C,0,0.62909738,-0.83196045,0. C,0,1.32663538,0.37579055,0. C,0,0.62898138,1.58429955,-0.001199 C,0,-0.76584362,1.58422155,-0.001678 C,0,-1.46344462,0.37601555,-0.000682 H,0,-1.31582162,-1.78427745,0.00045 H,0,1.17860538,-1.78447345,0.001315 H,0,2.42631538,0.37587055,0.000634 H,0,1.17918138,2.53644255,-0.001258 H,0,-1.31596562,2.53650255,-0.002631 H,0,-2.56304862,0.37619855,-0.000862 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3948 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0996 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3947 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0997 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3954 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0997 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3948 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0997 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3951 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0998 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9985 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.9972 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.0043 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.0086 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.9808 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.0106 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.9942 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.0128 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 119.993 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.994 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.9811 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.0249 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.0047 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.0113 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.984 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.0 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.008 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 119.992 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0323 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9532 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9729 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.052 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0149 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.9892 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9798 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.0056 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0568 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 179.9619 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.9777 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) 0.041 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0341 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) -179.9964 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,5) -179.9846 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,10) -0.0151 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0131 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,11) -179.9995 calculate D2E/DX2 analytically ! ! D19 D(10,4,5,6) -179.9563 calculate D2E/DX2 analytically ! ! D20 D(10,4,5,11) 0.0311 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) -0.0376 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,12) 179.9881 calculate D2E/DX2 analytically ! ! D23 D(11,5,6,1) 179.975 calculate D2E/DX2 analytically ! ! D24 D(11,5,6,12) 0.0007 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 -0.766063 -0.831960 0.000000 2 6 0 0.629097 -0.831960 0.000000 3 6 0 1.326635 0.375791 0.000000 4 6 0 0.628981 1.584300 -0.001199 5 6 0 -0.765844 1.584222 -0.001678 6 6 0 -1.463445 0.376016 -0.000682 7 1 0 -1.315822 -1.784277 0.000450 8 1 0 1.178605 -1.784473 0.001315 9 1 0 2.426315 0.375871 0.000634 10 1 0 1.179181 2.536443 -0.001258 11 1 0 -1.315966 2.536503 -0.002631 12 1 0 -2.563049 0.376199 -0.000862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.099610 2.165553 3.412986 3.889675 3.413102 8 H 2.165414 1.099655 2.165330 3.413316 3.889601 9 H 3.413229 2.165375 1.099680 2.165806 3.413209 10 H 3.889745 3.413024 2.165678 1.099680 2.165606 11 H 3.413055 3.889707 3.413506 2.165528 1.099761 12 H 2.165365 3.413128 3.889684 3.412999 2.165471 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.412938 2.494427 0.000000 9 H 3.889760 4.320860 2.494768 0.000000 10 H 3.413344 4.989355 4.320917 2.494678 0.000000 11 H 2.165516 4.320781 4.989362 4.321228 2.495147 12 H 1.099604 2.494641 4.320704 4.989364 4.320988 11 12 11 H 0.000000 12 H 2.494420 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 -0.176717 -1.383752 0.000005 2 6 0 1.110106 -0.844719 -0.000364 3 6 0 1.286853 0.538749 0.000194 4 6 0 0.176454 1.383870 -0.000075 5 6 0 -1.110031 0.844894 -0.000185 6 6 0 -1.286660 -0.539018 0.000252 7 1 0 -0.315850 -2.474525 0.000015 8 1 0 1.984957 -1.510960 0.000218 9 1 0 2.301110 0.963694 0.000537 10 1 0 0.316060 2.474652 0.000306 11 1 0 -1.985358 1.510684 -0.000405 12 1 0 -2.300948 -0.963691 0.000364 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6865650 5.6862639 2.8432074 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 119.6010033157 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 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\da\cyclohexadiene2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) = 0.349530577403E-01 A.U. after 2 cycles NFock= 1 Conv=0.85D-09 -V/T= 1.0019 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=3.83D-01 Max=2.91D+00 NDo= 39 AX will form 39 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 39 RMS=6.01D-02 Max=4.21D-01 NDo= 39 LinEq1: Iter= 2 NonCon= 39 RMS=4.21D-03 Max=2.18D-02 NDo= 39 LinEq1: Iter= 3 NonCon= 39 RMS=2.73D-04 Max=2.07D-03 NDo= 39 LinEq1: Iter= 4 NonCon= 39 RMS=3.82D-05 Max=2.13D-04 NDo= 39 LinEq1: Iter= 5 NonCon= 39 RMS=3.55D-06 Max=1.99D-05 NDo= 39 LinEq1: Iter= 6 NonCon= 33 RMS=3.36D-07 Max=2.19D-06 NDo= 39 LinEq1: Iter= 7 NonCon= 22 RMS=4.00D-08 Max=2.47D-07 NDo= 39 LinEq1: Iter= 8 NonCon= 0 RMS=4.98D-09 Max=4.93D-08 NDo= 39 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.75 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 -- -1.43865 -1.15288 -1.15282 -0.84749 -0.84743 Alpha occ. eigenvalues -- -0.65620 -0.59250 -0.56597 -0.52042 -0.52040 Alpha occ. eigenvalues -- -0.49177 -0.43692 -0.43686 -0.35477 -0.35473 Alpha virt. eigenvalues -- 0.02037 0.02041 0.10944 0.14831 0.14834 Alpha virt. eigenvalues -- 0.14876 0.15409 0.16900 0.16901 0.18827 Alpha virt. eigenvalues -- 0.18828 0.20624 0.20625 0.21054 0.22541 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.130115 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.130114 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130123 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.130114 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.130113 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.130118 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 0.869885 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.869907 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.869867 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.869866 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.869887 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869890 Mulliken charges: 1 1 C -0.130115 2 C -0.130114 3 C -0.130123 4 C -0.130114 5 C -0.130113 6 C -0.130118 7 H 0.130115 8 H 0.130093 9 H 0.130133 10 H 0.130134 11 H 0.130113 12 H 0.130110 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C -0.000022 3 C 0.000010 4 C 0.000019 5 C 0.000000 6 C -0.000008 APT charges: 1 1 C -0.120342 2 C -0.120308 3 C -0.120324 4 C -0.120336 5 C -0.120287 6 C -0.120340 7 H 0.120328 8 H 0.120290 9 H 0.120343 10 H 0.120343 11 H 0.120308 12 H 0.120321 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000014 2 C -0.000019 3 C 0.000019 4 C 0.000007 5 C 0.000021 6 C -0.000020 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0002 Z= 0.0008 Tot= 0.0009 N-N= 1.196010033157D+02 E-N=-1.995955388937D+02 KE=-1.879692649924D+01 Exact polarizability: 68.603 0.001 68.602 0.001 0.000 9.031 Approx polarizability: 58.280 0.003 58.281 -0.001 0.000 6.910 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 --- -8.8549 -6.2948 -0.0091 -0.0014 -0.0011 0.8846 Low frequencies --- 370.5927 370.7618 617.9448 Diagonal vibrational polarizability: 0.3869037 0.3870026 6.2035370 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 -- 370.5926 370.7616 617.9448 Red. masses -- 2.3029 2.3019 1.9356 Frc consts -- 0.1863 0.1864 0.4355 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 -0.04 0.00 0.00 0.19 0.00 0.00 0.12 2 6 0.00 0.00 0.19 0.00 0.00 -0.06 0.00 0.00 -0.12 3 6 0.00 0.00 -0.15 0.00 0.00 -0.13 0.00 0.00 0.12 4 6 0.00 0.00 -0.04 0.00 0.00 0.19 0.00 0.00 -0.12 5 6 0.00 0.00 0.19 0.00 0.00 -0.06 0.00 0.00 0.12 6 6 0.00 0.00 -0.15 0.00 0.00 -0.13 0.00 0.00 -0.12 7 1 0.00 0.00 -0.12 0.00 0.00 0.53 0.00 0.00 0.39 8 1 0.00 0.00 0.52 0.00 0.00 -0.16 0.00 0.00 -0.39 9 1 0.00 0.00 -0.40 0.00 0.00 -0.37 0.00 0.00 0.39 10 1 0.00 0.00 -0.12 0.00 0.00 0.53 0.00 0.00 -0.39 11 1 0.00 0.00 0.52 0.00 0.00 -0.16 0.00 0.00 0.39 12 1 0.00 0.00 -0.40 0.00 0.00 -0.37 0.00 0.00 -0.39 4 5 6 A A A Frequencies -- 647.7595 647.8199 744.0526 Red. masses -- 6.4594 6.4601 1.0848 Frc consts -- 1.5969 1.5973 0.3538 IR Inten -- 0.0000 0.0000 127.6182 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.12 0.00 -0.01 0.36 0.00 0.00 0.00 0.03 2 6 0.28 -0.24 0.00 0.13 0.08 0.00 0.00 0.00 0.03 3 6 -0.17 -0.20 0.00 0.31 0.03 0.00 0.00 0.00 0.03 4 6 -0.15 -0.12 0.00 0.01 -0.36 0.00 0.00 0.00 0.03 5 6 -0.28 0.24 0.00 -0.13 -0.08 0.00 0.00 0.00 0.03 6 6 0.17 0.20 0.00 -0.31 -0.03 0.00 0.00 0.00 0.03 7 1 -0.16 0.15 0.00 0.11 0.33 0.00 0.00 0.00 -0.41 8 1 0.30 -0.19 0.00 -0.07 -0.18 0.00 0.00 0.00 -0.41 9 1 -0.27 0.05 0.00 0.22 0.22 0.00 0.00 0.00 -0.41 10 1 0.16 -0.15 0.00 -0.11 -0.33 0.00 0.00 0.00 -0.41 11 1 -0.30 0.19 0.00 0.07 0.18 0.00 0.00 0.00 -0.41 12 1 0.27 -0.05 0.00 -0.22 -0.22 0.00 0.00 0.00 -0.41 7 8 9 A A A Frequencies -- 891.1337 891.2731 989.2722 Red. masses -- 1.2503 1.2503 1.5598 Frc consts -- 0.5850 0.5852 0.8994 IR Inten -- 0.0002 0.0001 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 -0.05 0.00 0.00 -0.11 2 6 0.00 0.00 0.01 0.00 0.00 -0.09 0.00 0.00 0.00 3 6 0.00 0.00 0.08 0.00 0.00 -0.04 0.00 0.00 0.11 4 6 0.00 0.00 0.07 0.00 0.00 0.05 0.00 0.00 -0.11 5 6 0.00 0.00 -0.01 0.00 0.00 0.09 0.00 0.00 0.00 6 6 0.00 0.00 -0.08 0.00 0.00 0.04 0.00 0.00 0.11 7 1 0.00 0.00 0.47 0.00 0.00 0.32 0.00 0.00 0.48 8 1 0.00 0.00 -0.04 0.00 0.00 0.57 0.00 0.00 0.01 9 1 0.00 0.00 -0.51 0.00 0.00 0.25 0.00 0.00 -0.49 10 1 0.00 0.00 -0.47 0.00 0.00 -0.32 0.00 0.00 0.48 11 1 0.00 0.00 0.04 0.00 0.00 -0.57 0.00 0.00 0.02 12 1 0.00 0.00 0.51 0.00 0.00 -0.25 0.00 0.00 -0.50 10 11 12 A A A Frequencies -- 989.3806 1011.9292 1028.2000 Red. masses -- 1.5592 1.7892 6.8009 Frc consts -- 0.8993 1.0794 4.2361 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 0.07 0.00 0.00 -0.11 0.04 0.29 0.00 2 6 0.00 0.00 -0.13 0.00 0.00 0.11 0.24 -0.18 0.00 3 6 0.00 0.00 0.06 0.00 0.00 -0.11 -0.27 -0.11 0.00 4 6 0.00 0.00 0.07 0.00 0.00 0.11 0.04 0.29 0.00 5 6 0.00 0.00 -0.13 0.00 0.00 -0.11 0.24 -0.18 0.00 6 6 0.00 0.00 0.06 0.00 0.00 0.11 -0.27 -0.11 0.00 7 1 0.00 0.00 -0.30 0.00 0.00 0.39 0.04 0.28 0.00 8 1 0.00 0.00 0.56 0.00 0.00 -0.39 0.22 -0.17 0.00 9 1 0.00 0.00 -0.27 0.00 0.00 0.39 -0.26 -0.11 0.00 10 1 0.00 0.00 -0.29 0.00 0.00 -0.40 0.04 0.28 0.00 11 1 0.00 0.00 0.56 0.00 0.00 0.40 0.22 -0.17 0.00 12 1 0.00 0.00 -0.26 0.00 0.00 -0.39 -0.26 -0.11 0.00 13 14 15 A A A Frequencies -- 1145.8305 1145.8771 1178.7285 Red. masses -- 1.2183 1.2182 1.1525 Frc consts -- 0.9424 0.9424 0.9435 IR Inten -- 1.0892 1.0894 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 0.00 -0.03 0.03 0.00 0.05 -0.01 0.00 2 6 -0.06 0.02 0.00 0.02 -0.05 0.00 -0.03 -0.04 0.00 3 6 0.02 -0.02 0.00 0.07 0.03 0.00 -0.02 0.04 0.00 4 6 0.02 0.07 0.00 -0.03 0.03 0.00 0.05 -0.01 0.00 5 6 -0.06 0.02 0.00 0.02 -0.05 0.00 -0.03 -0.04 0.00 6 6 0.02 -0.02 0.00 0.06 0.03 0.00 -0.02 0.04 0.00 7 1 0.21 0.04 0.00 -0.52 0.09 0.00 -0.40 0.05 0.00 8 1 -0.26 -0.25 0.00 -0.23 -0.38 0.00 0.25 0.32 0.00 9 1 0.23 -0.51 0.00 0.03 0.11 0.00 0.16 -0.37 0.00 10 1 0.21 0.04 0.00 -0.52 0.09 0.00 -0.40 0.05 0.00 11 1 -0.26 -0.25 0.00 -0.23 -0.38 0.00 0.25 0.32 0.00 12 1 0.23 -0.51 0.00 0.03 0.11 0.00 0.16 -0.37 0.00 16 17 18 A A A Frequencies -- 1221.5978 1221.6963 1276.3371 Red. masses -- 1.0297 1.0296 6.2544 Frc consts -- 0.9053 0.9054 6.0029 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 -0.01 0.01 0.00 -0.04 -0.28 0.00 2 6 0.01 -0.01 0.00 0.01 0.02 0.00 0.23 -0.17 0.00 3 6 0.00 -0.02 0.00 0.02 -0.01 0.00 0.26 0.11 0.00 4 6 -0.02 0.00 0.00 0.01 -0.01 0.00 0.03 0.28 0.00 5 6 -0.01 0.01 0.00 -0.01 -0.02 0.00 -0.22 0.17 0.00 6 6 0.00 0.02 0.00 -0.02 0.01 0.00 -0.26 -0.11 0.00 7 1 0.51 -0.06 0.00 -0.25 0.05 0.00 -0.04 -0.29 0.00 8 1 -0.01 -0.04 0.00 0.35 0.46 0.00 0.24 -0.17 0.00 9 1 0.18 -0.45 0.00 0.14 -0.29 0.00 0.27 0.11 0.00 10 1 -0.51 0.06 0.00 0.25 -0.05 0.00 0.03 0.29 0.00 11 1 0.01 0.04 0.00 -0.35 -0.46 0.00 -0.23 0.18 0.00 12 1 -0.18 0.44 0.00 -0.14 0.29 0.00 -0.27 -0.12 0.00 19 20 21 A A A Frequencies -- 1328.3711 1366.9165 1579.0225 Red. masses -- 1.2503 4.8107 3.9655 Frc consts -- 1.2999 5.2959 5.8254 IR Inten -- 0.0000 0.0000 12.1881 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.00 0.24 -0.03 0.00 0.05 -0.18 0.00 2 6 -0.04 -0.05 0.00 -0.14 -0.19 0.00 0.17 0.16 0.00 3 6 0.02 -0.06 0.00 -0.09 0.22 0.00 -0.19 0.10 0.00 4 6 0.06 -0.01 0.00 0.24 -0.03 0.00 0.05 -0.18 0.00 5 6 0.04 0.05 0.00 -0.15 -0.19 0.00 0.17 0.16 0.00 6 6 -0.02 0.06 0.00 -0.09 0.22 0.00 -0.19 0.09 0.00 7 1 0.40 -0.05 0.00 0.33 -0.04 0.00 -0.16 -0.15 0.00 8 1 0.24 0.32 0.00 -0.20 -0.27 0.00 -0.24 -0.38 0.00 9 1 -0.16 0.37 0.00 -0.13 0.30 0.00 0.00 -0.34 0.00 10 1 -0.40 0.05 0.00 0.33 -0.04 0.00 -0.16 -0.15 0.00 11 1 -0.24 -0.32 0.00 -0.20 -0.26 0.00 -0.24 -0.38 0.00 12 1 0.16 -0.37 0.00 -0.13 0.30 0.00 0.00 -0.34 0.00 22 23 24 A A A Frequencies -- 1579.2498 1767.4771 1768.0265 Red. masses -- 3.9697 10.4963 10.4967 Frc consts -- 5.8332 19.3194 19.3322 IR Inten -- 12.1744 0.0001 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.03 0.00 0.46 -0.13 0.00 0.20 0.15 0.00 2 6 -0.11 0.15 0.00 -0.20 0.05 0.00 -0.28 -0.41 0.00 3 6 -0.05 -0.21 0.00 0.26 -0.31 0.00 0.02 0.35 0.00 4 6 0.23 0.03 0.00 -0.45 0.13 0.00 -0.20 -0.15 0.00 5 6 -0.11 0.15 0.00 0.20 -0.05 0.00 0.28 0.41 0.00 6 6 -0.05 -0.21 0.00 -0.26 0.31 0.00 -0.02 -0.35 0.00 7 1 -0.43 0.11 0.00 -0.15 -0.04 0.00 -0.04 0.14 0.00 8 1 -0.20 0.03 0.00 -0.10 0.11 0.00 0.11 0.11 0.00 9 1 -0.24 0.27 0.00 0.04 0.15 0.00 0.14 -0.05 0.00 10 1 -0.43 0.11 0.00 0.15 0.03 0.00 0.04 -0.14 0.00 11 1 -0.20 0.02 0.00 0.10 -0.11 0.00 -0.11 -0.11 0.00 12 1 -0.24 0.27 0.00 -0.04 -0.15 0.00 -0.14 0.04 0.00 25 26 27 A A A Frequencies -- 3183.7653 3186.7141 3187.0188 Red. masses -- 1.0770 1.0755 1.0755 Frc consts -- 6.4318 6.4347 6.4360 IR Inten -- 0.0338 0.1262 0.0364 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.01 0.02 0.00 0.00 -0.04 0.00 2 6 -0.02 0.02 0.00 0.04 -0.03 0.00 -0.01 0.00 0.00 3 6 0.03 0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.01 0.00 4 6 0.00 -0.04 0.00 -0.01 -0.02 0.00 0.00 0.04 0.00 5 6 -0.03 0.02 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 6 6 0.03 0.01 0.00 0.02 0.01 0.00 0.04 0.01 0.00 7 1 0.04 0.35 0.00 -0.03 -0.29 0.00 0.07 0.52 0.00 8 1 0.30 -0.23 0.00 -0.46 0.35 0.00 0.04 -0.04 0.00 9 1 -0.38 -0.16 0.00 0.32 0.13 0.00 0.43 0.18 0.00 10 1 0.06 0.44 0.00 0.03 0.24 0.00 -0.06 -0.48 0.00 11 1 0.36 -0.28 0.00 0.46 -0.35 0.00 0.02 -0.01 0.00 12 1 -0.35 -0.15 0.00 -0.24 -0.10 0.00 -0.47 -0.20 0.00 28 29 30 A A A Frequencies -- 3194.4803 3194.7511 3205.2025 Red. masses -- 1.0817 1.0817 1.0920 Frc consts -- 6.5035 6.5046 6.6100 IR Inten -- 88.2176 88.3706 0.0628 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.01 0.04 0.00 0.00 0.04 0.00 2 6 0.04 -0.03 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 3 6 0.02 0.01 0.00 0.04 0.02 0.00 -0.03 -0.01 0.00 4 6 0.00 -0.03 0.00 0.01 0.04 0.00 0.00 -0.03 0.00 5 6 0.04 -0.03 0.00 0.00 0.00 0.00 0.03 -0.02 0.00 6 6 0.02 0.01 0.00 0.04 0.02 0.00 0.03 0.01 0.00 7 1 0.04 0.32 0.00 -0.06 -0.47 0.00 -0.05 -0.42 0.00 8 1 -0.46 0.35 0.00 -0.05 0.04 0.00 0.33 -0.25 0.00 9 1 -0.21 -0.09 0.00 -0.48 -0.20 0.00 0.37 0.16 0.00 10 1 0.04 0.33 0.00 -0.06 -0.48 0.00 0.05 0.39 0.00 11 1 -0.44 0.34 0.00 -0.01 0.01 0.00 -0.31 0.24 0.00 12 1 -0.26 -0.11 0.00 -0.48 -0.20 0.00 -0.39 -0.16 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 -- 317.36931 317.38611 634.75539 X 0.99863 0.05231 0.00002 Y -0.05231 0.99863 0.00000 Z -0.00002 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27291 0.27290 0.13645 Rotational constants (GHZ): 5.68656 5.68626 2.84321 Zero-point vibrational energy 268748.2 (Joules/Mol) 64.23235 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 533.20 533.44 889.08 931.98 932.07 (Kelvin) 1070.52 1282.14 1282.34 1423.34 1423.50 1455.94 1479.35 1648.59 1648.66 1695.93 1757.60 1757.75 1836.36 1911.23 1966.69 2271.86 2272.19 2543.00 2543.79 4580.72 4584.97 4585.40 4596.14 4596.53 4611.57 Zero-point correction= 0.102361 (Hartree/Particle) Thermal correction to Energy= 0.106777 Thermal correction to Enthalpy= 0.107721 Thermal correction to Gibbs Free Energy= 0.074841 Sum of electronic and zero-point Energies= 0.137314 Sum of electronic and thermal Energies= 0.141730 Sum of electronic and thermal Enthalpies= 0.142674 Sum of electronic and thermal Free Energies= 0.109794 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 67.004 16.818 69.202 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.979 Rotational 0.889 2.981 25.661 Vibrational 65.226 10.857 4.561 Vibration 1 0.743 1.533 1.077 Vibration 2 0.743 1.532 1.077 Vibration 3 0.978 0.994 0.420 Q Log10(Q) Ln(Q) Total Bot 0.376239D-34 -34.424536 -79.265424 Total V=0 0.455037D+13 12.658047 29.146230 Vib (Bot) 0.153373D-46 -46.814251 -107.793798 Vib (Bot) 1 0.491066D+00 -0.308860 -0.711177 Vib (Bot) 2 0.490785D+00 -0.309108 -0.711748 Vib (Bot) 3 0.237170D+00 -0.624941 -1.438979 Vib (V=0) 0.185495D+01 0.268332 0.617857 Vib (V=0) 1 0.120082D+01 0.079477 0.183003 Vib (V=0) 2 0.120062D+01 0.079406 0.182839 Vib (V=0) 3 0.105340D+01 0.022593 0.052021 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.271012D+08 7.432989 17.115090 Rotational 0.905161D+05 4.956726 11.413283 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052917 -0.000071523 -0.000023881 2 6 -0.000096823 -0.000220326 0.000130981 3 6 -0.000023704 0.000429900 -0.000068331 4 6 0.000268719 -0.000225205 0.000041480 5 6 -0.000117196 0.000097595 0.000024658 6 6 -0.000041203 0.000085491 -0.000060530 7 1 -0.000015922 -0.000042684 0.000003175 8 1 0.000022649 -0.000017456 -0.000041999 9 1 -0.000012269 0.000009333 -0.000000296 10 1 -0.000025286 -0.000005105 -0.000018121 11 1 0.000039445 -0.000038178 0.000002238 12 1 -0.000051327 -0.000001843 0.000010626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000429900 RMS 0.000111363 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000250635 RMS 0.000057691 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 --- 0.01286 0.01286 0.01385 0.02578 0.02578 Eigenvalues --- 0.02867 0.03155 0.03188 0.03188 0.09910 Eigenvalues --- 0.11435 0.11436 0.11455 0.11743 0.11744 Eigenvalues --- 0.19039 0.19041 0.19378 0.32658 0.35246 Eigenvalues --- 0.35251 0.35883 0.36819 0.36825 0.36985 Eigenvalues --- 0.58233 0.58260 0.61999 0.62027 0.80780 Angle between quadratic step and forces= 57.33 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028017 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.00002 0.00000 -0.00021 -0.00021 2.63626 R2 2.63584 0.00014 0.00000 0.00042 0.00042 2.63626 R3 2.07796 0.00004 0.00000 0.00011 0.00011 2.07808 R4 2.63562 0.00025 0.00000 0.00064 0.00064 2.63626 R5 2.07805 0.00003 0.00000 0.00003 0.00003 2.07808 R6 2.63697 -0.00025 0.00000 -0.00071 -0.00071 2.63626 R7 2.07809 -0.00001 0.00000 -0.00002 -0.00002 2.07808 R8 2.63584 0.00011 0.00000 0.00042 0.00042 2.63626 R9 2.07809 -0.00002 0.00000 -0.00002 -0.00002 2.07808 R10 2.63643 0.00005 0.00000 -0.00017 -0.00017 2.63626 R11 2.07825 -0.00005 0.00000 -0.00017 -0.00017 2.07808 R12 2.07795 0.00005 0.00000 0.00013 0.00013 2.07808 A1 2.09437 -0.00002 0.00000 0.00003 0.00003 2.09440 A2 2.09435 0.00000 0.00000 0.00005 0.00005 2.09440 A3 2.09447 0.00002 0.00000 -0.00008 -0.00008 2.09440 A4 2.09455 -0.00003 0.00000 -0.00015 -0.00015 2.09440 A5 2.09406 0.00003 0.00000 0.00034 0.00034 2.09439 A6 2.09458 0.00000 0.00000 -0.00018 -0.00018 2.09440 A7 2.09429 0.00003 0.00000 0.00010 0.00010 2.09440 A8 2.09462 -0.00001 0.00000 -0.00022 -0.00022 2.09440 A9 2.09427 -0.00003 0.00000 0.00012 0.00012 2.09440 A10 2.09429 0.00003 0.00000 0.00011 0.00010 2.09440 A11 2.09407 0.00000 0.00000 0.00033 0.00033 2.09440 A12 2.09483 -0.00004 0.00000 -0.00043 -0.00043 2.09439 A13 2.09448 0.00000 0.00000 -0.00008 -0.00008 2.09440 A14 2.09459 -0.00002 0.00000 -0.00020 -0.00020 2.09440 A15 2.09411 0.00001 0.00000 0.00028 0.00028 2.09440 A16 2.09440 -0.00002 0.00000 0.00000 0.00000 2.09440 A17 2.09453 0.00001 0.00000 -0.00014 -0.00014 2.09440 A18 2.09426 0.00001 0.00000 0.00014 0.00014 2.09440 D1 0.00056 -0.00002 0.00000 -0.00056 -0.00056 0.00000 D2 3.14078 0.00002 0.00000 0.00082 0.00082 -3.14159 D3 -3.14112 -0.00002 0.00000 -0.00047 -0.00047 3.14159 D4 -0.00091 0.00002 0.00000 0.00091 0.00091 0.00000 D5 0.00026 -0.00001 0.00000 -0.00026 -0.00026 0.00000 D6 3.14140 0.00001 0.00000 0.00019 0.00019 3.14159 D7 -3.14124 -0.00001 0.00000 -0.00035 -0.00035 -3.14159 D8 -0.00010 0.00001 0.00000 0.00010 0.00010 0.00000 D9 -0.00099 0.00003 0.00000 0.00099 0.00099 0.00000 D10 3.14093 0.00002 0.00000 0.00067 0.00067 3.14159 D11 -3.14120 -0.00001 0.00000 -0.00039 -0.00039 3.14159 D12 0.00072 -0.00002 0.00000 -0.00072 -0.00072 0.00000 D13 0.00060 -0.00002 0.00000 -0.00060 -0.00060 0.00000 D14 -3.14153 0.00000 0.00000 -0.00006 -0.00006 3.14159 D15 -3.14132 -0.00001 0.00000 -0.00027 -0.00027 3.14159 D16 -0.00026 0.00001 0.00000 0.00026 0.00026 0.00000 D17 0.00023 -0.00001 0.00000 -0.00023 -0.00023 0.00000 D18 -3.14158 0.00001 0.00000 -0.00001 -0.00001 -3.14159 D19 -3.14083 -0.00002 0.00000 -0.00076 -0.00076 -3.14159 D20 0.00054 -0.00001 0.00000 -0.00054 -0.00054 0.00000 D21 -0.00066 0.00002 0.00000 0.00066 0.00066 0.00000 D22 3.14138 0.00000 0.00000 0.00021 0.00021 -3.14159 D23 3.14116 0.00001 0.00000 0.00044 0.00044 -3.14159 D24 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000251 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.000951 0.001800 YES RMS Displacement 0.000280 0.001200 YES Predicted change in Energy=-3.350459D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3948 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0996 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3947 -DE/DX = 0.0002 ! ! R5 R(2,8) 1.0997 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3954 -DE/DX = -0.0003 ! ! R7 R(3,9) 1.0997 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3948 -DE/DX = 0.0001 ! ! R9 R(4,10) 1.0997 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3951 -DE/DX = 0.0001 ! ! R11 R(5,11) 1.0998 -DE/DX = -0.0001 ! ! R12 R(6,12) 1.0996 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 119.9985 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.9972 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0043 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0086 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9808 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.0106 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9942 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.0128 -DE/DX = 0.0 ! ! A9 A(4,3,9) 119.993 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.994 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.9811 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.0249 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0047 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.0113 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.984 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.0 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.008 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.992 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0323 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -180.0468 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 180.0271 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.052 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0149 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.9892 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9798 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.0056 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0568 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 179.9619 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 180.0223 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.041 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0341 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 180.0036 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) 180.0154 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) -0.0151 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0131 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) -179.9995 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) -179.9563 -DE/DX = 0.0 ! ! D20 D(10,4,5,11) 0.0311 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.0376 -DE/DX = 0.0 ! ! D22 D(4,5,6,12) -180.0119 -DE/DX = 0.0 ! ! D23 D(11,5,6,1) -180.025 -DE/DX = 0.0 ! ! D24 D(11,5,6,12) 0.0007 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-290|Freq|RAM1|ZDO|C6H6|MKN112|18-Nov-2015|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Title Card Required||0,1|C,-0.76606262,-0.83196045,0.|C,0.62909738,-0.83196 045,0.|C,1.32663538,0.37579055,0.|C,0.62898138,1.58429955,-0.001199|C, -0.76584362,1.58422155,-0.001678|C,-1.46344462,0.37601555,-0.000682|H, -1.31582162,-1.78427745,0.00045|H,1.17860538,-1.78447345,0.001315|H,2. 42631538,0.37587055,0.000634|H,1.17918138,2.53644255,-0.001258|H,-1.31 596562,2.53650255,-0.002631|H,-2.56304862,0.37619855,-0.000862||Versio n=EM64W-G09RevD.01|State=1-A|HF=0.0349531|RMSD=8.530e-010|RMSF=1.114e- 004|ZeroPoint=0.1023608|Thermal=0.1067771|Dipole=0.0000419,0.0000688,0 .0003248|DipoleDeriv=-0.1299721,0.0361302,-0.000076,0.0360838,-0.08861 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R. BROWNING Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 18 11:27:48 2015.