Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6784. 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 21-Oct-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalderTSfrequir c.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # irc=(maxpoints=50,rcfc) ram1 geom=connectivity genchk opt=noeigen ------------------------------------------------------------------- 1/10=5,11=1,38=1,42=50,57=2/1,7; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,116=1,135=40/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 1/10=5,11=1,42=50,57=2/7,1; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,116=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 1/11=1,42=50/7(1); 99/5=20,9=1/99; 3/5=2,16=1,25=1,41=700000,116=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 1/11=1,42=50/7(-4); 99/5=20,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.25474 0.69931 -0.28664 H 1.84244 1.22351 -1.05727 C 1.25541 -0.69819 -0.28665 H 1.84367 -1.22182 -1.05724 C 0.38306 1.41445 0.51229 H 0.08885 1.04741 1.50747 H 0.27107 2.49834 0.37019 C 0.38442 -1.41412 0.51228 H 0.27342 -2.49812 0.37022 H 0.08989 -1.04734 1.50748 C -1.45635 0.69081 -0.25206 H -2.00134 1.24048 0.52981 H -1.30138 1.24089 -1.19153 C -1.45567 -0.69209 -0.25209 H -1.30008 -1.24198 -1.19157 H -2.00017 -1.24237 0.52969 Guess transition structure using the linear synchronous transit pathway. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.254736 0.699306 -0.286641 2 1 0 1.842441 1.223514 -1.057266 3 6 0 1.255411 -0.698188 -0.286650 4 1 0 1.843671 -1.221822 -1.057242 5 6 0 0.383059 1.414450 0.512286 6 1 0 0.088850 1.047410 1.507474 7 1 0 0.271067 2.498340 0.370189 8 6 0 0.384416 -1.414122 0.512282 9 1 0 0.273424 -2.498121 0.370222 10 1 0 0.089892 -1.047338 1.507479 11 6 0 -1.456350 0.690810 -0.252063 12 1 0 -2.001336 1.240482 0.529813 13 1 0 -1.301382 1.240887 -1.191526 14 6 0 -1.455668 -0.692090 -0.252092 15 1 0 -1.300079 -1.241977 -1.191567 16 1 0 -2.000167 -1.242370 0.529692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101842 0.000000 3 C 1.397494 2.152067 0.000000 4 H 2.152069 2.445337 1.101842 0.000000 5 C 1.381860 2.151685 2.421267 3.398049 0.000000 6 H 2.167790 3.111910 2.761676 3.847932 1.100761 7 H 2.153035 2.476293 3.408543 4.283720 1.098887 8 C 2.421221 3.398006 1.381841 2.151699 2.828572 9 H 3.408515 4.283702 2.153030 2.476341 3.916684 10 H 2.761610 3.847872 2.167772 3.111909 2.671470 11 C 2.711320 3.437172 3.046991 3.898283 2.119270 12 H 3.400217 4.158574 3.877042 4.833815 2.390797 13 H 2.765116 3.146737 3.334067 3.996790 2.402174 14 C 3.046878 3.898124 2.711306 3.437226 2.898741 15 H 3.333849 3.996513 2.764979 3.146683 3.576684 16 H 3.876970 4.833701 3.400196 4.158591 3.569140 6 7 8 9 10 6 H 0.000000 7 H 1.852517 0.000000 8 C 2.671499 3.916683 0.000000 9 H 3.728028 4.996462 1.098887 0.000000 10 H 2.094748 3.728014 1.100769 1.852514 0.000000 11 C 2.368707 2.576496 2.898859 3.680847 2.916849 12 H 2.315594 2.602211 3.569180 4.379173 3.250106 13 H 3.042166 2.548085 3.576863 4.347327 3.802136 14 C 2.916756 3.680719 2.119318 2.576584 2.368765 15 H 3.802004 4.347132 2.402136 2.548136 3.042162 16 H 3.250098 4.379139 2.390824 2.602222 2.315696 11 12 13 14 15 11 C 0.000000 12 H 1.100218 0.000000 13 H 1.099632 1.858209 0.000000 14 C 1.382900 2.154986 2.154702 0.000000 15 H 2.154705 3.101211 2.482864 1.099634 0.000000 16 H 2.155009 2.482852 3.101202 1.100216 1.858186 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3763164 3.8583448 2.4541064 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1993297319 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.111654645757 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 1.0052 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.36475 -1.17080 -1.10553 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10686 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165129 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878544 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165113 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878538 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169133 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890070 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 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 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897613 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169142 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897613 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890069 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212141 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895379 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.891992 0.000000 0.000000 0.000000 14 C 0.000000 4.212148 0.000000 0.000000 15 H 0.000000 0.000000 0.891997 0.000000 16 H 0.000000 0.000000 0.000000 0.895376 Mulliken charges: 1 1 C -0.165129 2 H 0.121456 3 C -0.165113 4 H 0.121462 5 C -0.169133 6 H 0.109930 7 H 0.102387 8 C -0.169142 9 H 0.102387 10 H 0.109931 11 C -0.212141 12 H 0.104621 13 H 0.108008 14 C -0.212148 15 H 0.108003 16 H 0.104624 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043672 3 C -0.043652 5 C 0.043183 8 C 0.043175 11 C 0.000488 14 C 0.000478 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5460 Y= -0.0002 Z= 0.1266 Tot= 0.5605 N-N= 1.421993297319D+02 E-N=-2.403663177988D+02 KE=-2.140086871299D+01 Recover reactant geometry. Energy = 0.11165465D+00 Charge and Multiplicity card seems defective: Wanted an integer as input. ? Error termination via Lnk1e in C:\G09W\l101.exe at Wed Oct 21 17:21:46 2015. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1