Entering Link 1 = C:\G09W\l1.exe PID= 5112. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 03-Dec-2012 ****************************************** %chk=\\ic.ac.uk\homes\km1710\Desktop\M3\Boat\KM_BO_IRC(1).chk ---------------------------------------------------------------- # irc=(forward,maxpoints=150,calcfc) rhf/3-21g geom=connectivity ---------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=150,44=3,57=2/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1/1,2,3; 4//1; 5/5=2,38=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=1,7=6,13=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=4,18=10,22=1,42=150,44=3/23(3); 2/29=1/2; 7/9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=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=1,7=6,13=1/2; 7/10=1,18=20,25=1/1,2,3,16; 1/18=10,22=1,42=150,44=3/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 7/9=1,25=1,44=-1/16; 99/5=20,9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.46517 0.75798 0.33921 H -3.00682 0.11021 1.00507 H -2.87048 1.74225 0.20002 C 2.24281 0.96117 -0.1371 H 2.92666 1.41529 -0.82883 H 2.06249 1.49652 0.77689 C -1.36701 0.36767 -0.27347 H -0.84815 1.04575 -0.92721 C 1.65843 -0.19056 -0.39248 H 1.86243 -0.69851 -1.3203 C -0.73264 -0.99075 -0.1073 H -1.35908 -1.61421 0.52102 H -0.64823 -1.47905 -1.07474 C 0.68272 -0.88638 0.52479 H 1.04254 -1.89033 0.73314 H 0.61073 -0.35579 1.46682 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 150 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian eveluation = All updating Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.465166 0.757981 0.339214 2 1 0 -3.006816 0.110206 1.005068 3 1 0 -2.870484 1.742247 0.200025 4 6 0 2.242814 0.961168 -0.137102 5 1 0 2.926663 1.415286 -0.828827 6 1 0 2.062491 1.496525 0.776893 7 6 0 -1.367014 0.367668 -0.273467 8 1 0 -0.848152 1.045750 -0.927213 9 6 0 1.658432 -0.190556 -0.392483 10 1 0 1.862428 -0.698509 -1.320302 11 6 0 -0.732644 -0.990747 -0.107300 12 1 0 -1.359084 -1.614211 0.521021 13 1 0 -0.648230 -1.479054 -1.074738 14 6 0 0.682719 -0.886376 0.524787 15 1 0 1.042542 -1.890328 0.733140 16 1 0 0.610730 -0.355791 1.466824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075341 0.000000 3 H 1.073516 1.824894 0.000000 4 C 4.736374 5.439421 5.183585 0.000000 5 H 5.555916 6.346068 5.896809 1.073480 0.000000 6 H 4.608328 5.260400 4.972665 1.074481 1.825304 7 C 1.316686 2.095206 2.091432 3.660832 4.454390 8 H 2.073978 3.044467 2.417768 3.191473 3.794136 9 C 4.294085 4.879359 4.959625 1.316506 2.092256 10 H 4.858336 5.456272 5.537973 2.073447 2.417079 11 C 2.501811 2.760674 3.483399 3.558680 4.438482 12 H 2.623693 2.433708 3.695021 4.476535 5.419185 13 H 3.210116 3.523389 4.115849 3.897689 4.606250 14 C 3.556336 3.851820 4.431747 2.507072 3.487865 15 H 4.412792 4.524752 5.365780 3.213876 4.112996 16 H 3.460221 3.676549 4.257394 2.640200 3.710833 6 7 8 9 10 6 H 0.000000 7 C 3.760197 0.000000 8 H 3.402795 1.075359 0.000000 9 C 2.092115 3.078815 2.845585 0.000000 10 H 3.042437 3.558355 3.247183 1.077255 0.000000 11 C 3.844619 1.508419 2.198390 2.537495 2.879440 12 H 4.631341 2.135209 3.071453 3.459290 3.821926 13 H 4.430645 2.137537 2.537000 2.728807 2.640636 14 C 2.765057 2.532042 2.860940 1.509160 2.198035 15 H 3.537369 3.452211 3.866788 2.129688 2.511825 16 H 2.452486 2.731937 3.134337 2.140562 3.074455 11 12 13 14 15 11 C 0.000000 12 H 1.084399 0.000000 13 H 1.086971 1.752149 0.000000 14 C 1.553602 2.167652 2.163601 0.000000 15 H 2.160294 2.426735 2.509239 1.086648 0.000000 16 H 2.164645 2.521573 3.050613 1.083576 1.754867 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): 6.7929403 1.9766596 1.6879777 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.0327987977 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.692612594 A.U. after 12 cycles Convg = 0.2691D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.66D-02 4.14D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.68D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.29D-05 7.69D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.25D-07 4.69D-05. 42 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 8.29D-10 4.05D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.74D-12 2.84D-07. Inverted reduced A of dimension 223 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17319 -11.16846 -11.16826 -11.16781 -11.15849 Alpha occ. eigenvalues -- -11.15425 -1.09976 -1.04954 -0.97669 -0.86568 Alpha occ. eigenvalues -- -0.76646 -0.74682 -0.65348 -0.63733 -0.59993 Alpha occ. eigenvalues -- -0.59627 -0.54881 -0.52210 -0.50760 -0.47379 Alpha occ. eigenvalues -- -0.46443 -0.36952 -0.35244 Alpha virt. eigenvalues -- 0.18486 0.19559 0.29143 0.30096 0.30553 Alpha virt. eigenvalues -- 0.31029 0.33363 0.36057 0.36347 0.37431 Alpha virt. eigenvalues -- 0.38096 0.38872 0.43636 0.50426 0.52540 Alpha virt. eigenvalues -- 0.59897 0.60608 0.86494 0.87543 0.94218 Alpha virt. eigenvalues -- 0.94838 0.96896 1.01333 1.02912 1.04111 Alpha virt. eigenvalues -- 1.09030 1.10090 1.11536 1.11932 1.14168 Alpha virt. eigenvalues -- 1.17362 1.19457 1.29440 1.31545 1.34775 Alpha virt. eigenvalues -- 1.34895 1.38393 1.39932 1.40446 1.43534 Alpha virt. eigenvalues -- 1.44720 1.53190 1.59821 1.64018 1.65507 Alpha virt. eigenvalues -- 1.74181 1.76922 2.00728 2.08891 2.33333 Alpha virt. eigenvalues -- 2.48617 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196535 0.399696 0.396730 0.000062 0.000000 0.000007 2 H 0.399696 0.472738 -0.021985 -0.000001 0.000000 0.000000 3 H 0.396730 -0.021985 0.467822 0.000001 0.000000 0.000000 4 C 0.000062 -0.000001 0.000001 5.195447 0.395943 0.399429 5 H 0.000000 0.000000 0.000000 0.395943 0.466673 -0.021378 6 H 0.000007 0.000000 0.000000 0.399429 -0.021378 0.464637 7 C 0.543793 -0.054722 -0.051681 0.000199 0.000004 0.000090 8 H -0.039213 0.002189 -0.001952 0.001573 0.000034 0.000040 9 C 0.000187 -0.000002 0.000001 0.541810 -0.051582 -0.054317 10 H 0.000001 0.000000 0.000000 -0.041090 -0.002088 0.002295 11 C -0.080825 -0.001864 0.002661 0.000487 -0.000072 0.000002 12 H 0.001851 0.002380 0.000056 -0.000049 0.000001 -0.000001 13 H 0.000996 0.000071 -0.000064 0.000176 0.000001 0.000006 14 C 0.000418 0.000020 -0.000070 -0.079364 0.002585 -0.001819 15 H -0.000026 -0.000002 0.000001 0.001182 -0.000062 0.000054 16 H 0.001049 0.000059 -0.000012 0.001795 0.000056 0.002255 7 8 9 10 11 12 1 C 0.543793 -0.039213 0.000187 0.000001 -0.080825 0.001851 2 H -0.054722 0.002189 -0.000002 0.000000 -0.001864 0.002380 3 H -0.051681 -0.001952 0.000001 0.000000 0.002661 0.000056 4 C 0.000199 0.001573 0.541810 -0.041090 0.000487 -0.000049 5 H 0.000004 0.000034 -0.051582 -0.002088 -0.000072 0.000001 6 H 0.000090 0.000040 -0.054317 0.002295 0.000002 -0.000001 7 C 5.290581 0.395390 -0.000746 0.000151 0.266633 -0.050309 8 H 0.395390 0.442232 0.004078 0.000067 -0.039345 0.002169 9 C -0.000746 0.004078 5.289747 0.397858 -0.091300 0.003550 10 H 0.000151 0.000067 0.397858 0.460514 0.000131 -0.000039 11 C 0.266633 -0.039345 -0.091300 0.000131 5.462431 0.393745 12 H -0.050309 0.002169 0.003550 -0.000039 0.393745 0.491850 13 H -0.047853 -0.000260 -0.001292 0.001842 0.384013 -0.023269 14 C -0.091935 -0.001388 0.270570 -0.040463 0.248764 -0.037740 15 H 0.004135 0.000011 -0.048388 -0.000744 -0.044775 -0.002077 16 H -0.000298 0.000294 -0.048941 0.002209 -0.041724 -0.000864 13 14 15 16 1 C 0.000996 0.000418 -0.000026 0.001049 2 H 0.000071 0.000020 -0.000002 0.000059 3 H -0.000064 -0.000070 0.000001 -0.000012 4 C 0.000176 -0.079364 0.001182 0.001795 5 H 0.000001 0.002585 -0.000062 0.000056 6 H 0.000006 -0.001819 0.000054 0.002255 7 C -0.047853 -0.091935 0.004135 -0.000298 8 H -0.000260 -0.001388 0.000011 0.000294 9 C -0.001292 0.270570 -0.048388 -0.048941 10 H 0.001842 -0.040463 -0.000744 0.002209 11 C 0.384013 0.248764 -0.044775 -0.041724 12 H -0.023269 -0.037740 -0.002077 -0.000864 13 H 0.513916 -0.048344 -0.000532 0.003157 14 C -0.048344 5.455346 0.386549 0.388843 15 H -0.000532 0.386549 0.504544 -0.021915 16 H 0.003157 0.388843 -0.021915 0.489741 Mulliken atomic charges: 1 1 C -0.421260 2 H 0.201422 3 H 0.208493 4 C -0.417601 5 H 0.209885 6 H 0.208701 7 C -0.203433 8 H 0.234082 9 C -0.211234 10 H 0.219354 11 C -0.458962 12 H 0.218745 13 H 0.217437 14 C -0.451971 15 H 0.222046 16 H 0.224296 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011344 4 C 0.000985 7 C 0.030650 9 C 0.008120 11 C -0.022781 14 C -0.005630 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.943674 2 H 0.496899 3 H 0.583302 4 C -0.907735 5 H 0.640139 6 H 0.351473 7 C -0.440600 8 H 0.333286 9 C -0.576434 10 H 0.472293 11 C -0.914040 12 H 0.471656 13 H 0.413892 14 C -0.836016 15 H 0.499242 16 H 0.356317 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.136528 2 H 0.000000 3 H 0.000000 4 C 0.083877 5 H 0.000000 6 H 0.000000 7 C -0.107313 8 H 0.000000 9 C -0.104142 10 H 0.000000 11 C -0.028493 12 H 0.000000 13 H 0.000000 14 C 0.019543 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 762.8970 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1468 Y= -0.2976 Z= -0.0360 Tot= 0.3338 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5646 YY= -37.4309 ZZ= -38.7125 XY= 0.5733 XZ= -2.2022 YZ= -0.0628 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6620 YY= 1.4718 ZZ= 0.1901 XY= 0.5733 XZ= -2.2022 YZ= -0.0628 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.1049 YYY= 0.8116 ZZZ= -1.2780 XYY= 0.3474 XXY= 5.4722 XXZ= 1.4000 XZZ= 2.8776 YZZ= -0.9521 YYZ= -0.4560 XYZ= 1.6092 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -758.9040 YYYY= -217.1211 ZZZZ= -97.2814 XXXY= 11.1233 XXXZ= -4.8322 YYYX= 1.3149 YYYZ= 4.3569 ZZZX= 22.7030 ZZZY= 7.4326 XXYY= -145.8481 XXZZ= -137.1550 YYZZ= -51.9808 XXYZ= -0.7432 YYXZ= 8.6806 ZZXY= 4.8136 N-N= 2.180327987977D+02 E-N=-9.742879816078D+02 KE= 2.312794021880D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 48.774 3.083 52.266 -10.376 3.182 40.700 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095652 -0.000360169 -0.000197066 2 1 0.000210475 0.000168339 -0.000296861 3 1 -0.000024829 -0.000031942 0.000011987 4 6 0.000141105 -0.000123661 -0.000056879 5 1 0.000003913 -0.000021022 0.000001229 6 1 0.000023988 -0.000022940 -0.000024586 7 6 -0.000364313 0.000331359 0.000273724 8 1 -0.000212393 -0.000167775 0.000279460 9 6 0.000064779 0.000029995 -0.000026039 10 1 -0.000006161 0.000011797 0.000014258 11 6 0.000018949 0.000073056 0.000010913 12 1 0.000012806 0.000019888 -0.000020046 13 1 -0.000002692 0.000025434 0.000025770 14 6 0.000033400 0.000054407 0.000007584 15 1 -0.000001629 0.000010435 0.000003010 16 1 0.000006949 0.000002800 -0.000006457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364313 RMS 0.000134494 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** WARNING: NO IMAGINARY FREQUENCIES AT TS! Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.1683 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.477033 0.751803 0.334768 2 1 0 -3.024183 0.096651 0.988960 3 1 0 -2.884885 1.735362 0.197973 4 6 0 2.254473 0.956124 -0.138293 5 1 0 2.938386 1.407333 -0.831863 6 1 0 2.083415 1.489392 0.778757 7 6 0 -1.369483 0.370917 -0.267110 8 1 0 -0.845415 1.056026 -0.909526 9 6 0 1.659425 -0.189873 -0.395106 10 1 0 1.854692 -0.695868 -1.325932 11 6 0 -0.732339 -0.986681 -0.104980 12 1 0 -1.357169 -1.612799 0.522311 13 1 0 -0.648662 -1.472295 -1.073911 14 6 0 0.683965 -0.882645 0.524787 15 1 0 1.042935 -1.886810 0.733765 16 1 0 0.614551 -0.350904 1.466387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075436 0.000000 3 H 1.073521 1.824949 0.000000 4 C 4.759484 5.465675 5.208963 0.000000 5 H 5.578307 6.370676 5.922724 1.073483 0.000000 6 H 4.640997 5.298252 5.008176 1.074531 1.825323 7 C 1.316814 2.095463 2.091520 3.673162 4.466636 8 H 2.074367 3.044943 2.418159 3.195949 3.800868 9 C 4.304620 4.892230 4.970818 1.316565 2.092263 10 H 4.859786 5.458043 5.540466 2.073497 2.417013 11 C 2.501931 2.760952 3.483497 3.563236 4.442284 12 H 2.623091 2.432882 3.694495 4.481040 5.422801 13 H 3.205297 3.515697 4.111867 3.898819 4.606273 14 C 3.563626 3.863267 4.438182 2.507437 3.488110 15 H 4.417199 4.532184 5.369821 3.211009 4.110389 16 H 3.471946 3.697110 4.267017 2.640580 3.711274 6 7 8 9 10 6 H 0.000000 7 C 3.777212 0.000000 8 H 3.408248 1.075509 0.000000 9 C 2.092284 3.083043 2.844489 0.000000 10 H 3.042596 3.557308 3.245475 1.077310 0.000000 11 C 3.852324 1.508414 2.198348 2.537640 2.875418 12 H 4.639717 2.135057 3.071592 3.459221 3.817436 13 H 4.434885 2.137274 2.541287 2.726288 2.633084 14 C 2.765776 2.532818 2.855644 1.509191 2.197874 15 H 3.533180 3.452368 3.863490 2.129320 2.513891 16 H 2.452975 2.731745 3.123446 2.140759 3.074736 11 12 13 14 15 11 C 0.000000 12 H 1.084403 0.000000 13 H 1.087037 1.752041 0.000000 14 C 1.553496 2.167801 2.163196 0.000000 15 H 2.159936 2.424932 2.510183 1.086683 0.000000 16 H 2.165068 2.524151 3.050629 1.083595 1.754781 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): 6.8457175 1.9638780 1.6805026 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.9221880811 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.692631990 A.U. after 9 cycles Convg = 0.8968D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000242015 -0.000386609 -0.000210397 2 1 0.000268348 0.000212648 -0.000341848 3 1 -0.000016151 -0.000034243 0.000013321 4 6 0.000054293 -0.000148367 -0.000052280 5 1 -0.000004826 -0.000021299 0.000004519 6 1 0.000017504 -0.000044572 -0.000055892 7 6 -0.000445661 0.000367988 0.000282566 8 1 -0.000264188 -0.000212107 0.000321087 9 6 0.000091513 0.000075207 -0.000011251 10 1 -0.000005229 0.000032809 0.000046690 11 6 0.000019527 0.000054764 0.000001697 12 1 0.000015910 0.000025137 -0.000024868 13 1 -0.000003323 0.000027194 0.000032702 14 6 0.000027184 0.000039678 0.000007126 15 1 -0.000002647 0.000013139 0.000000959 16 1 0.000005733 -0.000001366 -0.000014131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445661 RMS 0.000156810 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.476706 0.751803 0.334442 2 1 0 -3.024475 0.095843 0.986345 3 1 0 -2.884237 1.735604 0.198715 4 6 0 2.252896 0.956484 -0.139155 5 1 0 2.936964 1.407477 -0.832670 6 1 0 2.079930 1.490991 0.776697 7 6 0 -1.368898 0.371521 -0.266145 8 1 0 -0.844252 1.057363 -0.906375 9 6 0 1.659913 -0.190730 -0.394635 10 1 0 1.857052 -0.697930 -1.324296 11 6 0 -0.732106 -0.986358 -0.105330 12 1 0 -1.357278 -1.613004 0.521024 13 1 0 -0.648182 -1.470901 -1.074717 14 6 0 0.684012 -0.883131 0.525010 15 1 0 1.042462 -1.887430 0.734090 16 1 0 0.614495 -0.351378 1.466573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074854 0.000000 3 H 1.073484 1.824512 0.000000 4 C 4.757659 5.464256 5.206853 0.000000 5 H 5.576727 6.369298 5.920963 1.073456 0.000000 6 H 4.637340 5.295785 5.003684 1.074430 1.825252 7 C 1.316266 2.094198 2.091189 3.670926 4.464819 8 H 2.073137 3.043071 2.417182 3.192355 3.798106 9 C 4.304827 4.892108 4.971129 1.316434 2.092128 10 H 4.861542 5.458795 5.542695 2.073243 2.416743 11 C 2.501645 2.760049 3.483272 3.561743 4.440894 12 H 2.623021 2.432329 3.694409 4.480118 5.421836 13 H 3.204628 3.514176 4.111355 3.896630 4.604011 14 C 3.563630 3.863172 4.438090 2.507328 3.487975 15 H 4.416991 4.531774 5.369541 3.211784 4.110996 16 H 3.471923 3.697665 4.266624 2.640685 3.711327 6 7 8 9 10 6 H 0.000000 7 C 3.772950 0.000000 8 H 3.401707 1.074954 0.000000 9 C 2.092037 3.083234 2.844373 0.000000 10 H 3.042240 3.559517 3.248501 1.077212 0.000000 11 C 3.850036 1.508377 2.197963 2.537415 2.876248 12 H 4.638378 2.134973 3.071078 3.459007 3.817654 13 H 4.432058 2.137227 2.541437 2.725555 2.633623 14 C 2.765572 2.532690 2.854815 1.509154 2.197784 15 H 3.534386 3.452244 3.862981 2.129333 2.513051 16 H 2.453110 2.731070 3.121438 2.140748 3.074573 11 12 13 14 15 11 C 0.000000 12 H 1.084364 0.000000 13 H 1.086985 1.751971 0.000000 14 C 1.553504 2.167855 2.163179 0.000000 15 H 2.160012 2.424759 2.510689 1.086655 0.000000 16 H 2.165044 2.524609 3.050548 1.083575 1.754749 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): 6.8454095 1.9650203 1.6810109 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.9522199471 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687208. SCF Done: E(RHF) = -231.692633373 A.U. after 9 cycles Convg = 0.5240D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160736 -0.000102981 -0.000070552 2 1 -0.000007491 -0.000004753 -0.000046659 3 1 -0.000016679 -0.000008967 0.000001207 4 6 0.000135778 -0.000046358 -0.000042383 5 1 0.000009676 -0.000008958 -0.000004990 6 1 0.000015740 0.000004503 0.000008459 7 6 -0.000024834 0.000079531 0.000116508 8 1 -0.000006179 0.000002888 0.000047508 9 6 0.000017239 -0.000031352 -0.000024582 10 1 -0.000003195 -0.000009927 -0.000012925 11 6 0.000012451 0.000066030 0.000021910 12 1 0.000002561 0.000003007 -0.000002581 13 1 0.000000291 0.000011731 0.000001901 14 6 0.000021493 0.000038321 0.000005746 15 1 -0.000000646 0.000002921 0.000001395 16 1 0.000004530 0.000004365 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160736 RMS 0.000045439 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000921 Magnitude of corrector gradient = 0.0003011851 Magnitude of analytic gradient = 0.0003148116 Magnitude of difference = 0.0000596334 Angle between gradients (degrees)= 10.8186 Pt 1 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16199 NET REACTION COORDINATE UP TO THIS POINT = 0.16199 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001077 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.692613 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00002 0.16199 -------------------------------------------------------------------------- Total number of points: 1 Total number of gradient calculations: 3 Total number of Hessian calculations: 1 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.476706 0.751803 0.334442 2 1 0 -3.024475 0.095843 0.986345 3 1 0 -2.884237 1.735604 0.198715 4 6 0 2.252896 0.956484 -0.139155 5 1 0 2.936964 1.407477 -0.832670 6 1 0 2.079930 1.490991 0.776697 7 6 0 -1.368898 0.371521 -0.266145 8 1 0 -0.844252 1.057363 -0.906375 9 6 0 1.659913 -0.190730 -0.394635 10 1 0 1.857052 -0.697930 -1.324296 11 6 0 -0.732106 -0.986358 -0.105330 12 1 0 -1.357278 -1.613004 0.521024 13 1 0 -0.648182 -1.470901 -1.074717 14 6 0 0.684012 -0.883131 0.525010 15 1 0 1.042462 -1.887430 0.734090 16 1 0 0.614495 -0.351378 1.466573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074854 0.000000 3 H 1.073484 1.824512 0.000000 4 C 4.757659 5.464256 5.206853 0.000000 5 H 5.576727 6.369298 5.920963 1.073456 0.000000 6 H 4.637340 5.295785 5.003684 1.074430 1.825252 7 C 1.316266 2.094198 2.091189 3.670926 4.464819 8 H 2.073137 3.043071 2.417182 3.192355 3.798106 9 C 4.304827 4.892108 4.971129 1.316434 2.092128 10 H 4.861542 5.458795 5.542695 2.073243 2.416743 11 C 2.501645 2.760049 3.483272 3.561743 4.440894 12 H 2.623021 2.432329 3.694409 4.480118 5.421836 13 H 3.204628 3.514176 4.111355 3.896630 4.604011 14 C 3.563630 3.863172 4.438090 2.507328 3.487975 15 H 4.416991 4.531774 5.369541 3.211784 4.110996 16 H 3.471923 3.697665 4.266624 2.640685 3.711327 6 7 8 9 10 6 H 0.000000 7 C 3.772950 0.000000 8 H 3.401707 1.074954 0.000000 9 C 2.092037 3.083234 2.844373 0.000000 10 H 3.042240 3.559517 3.248501 1.077212 0.000000 11 C 3.850036 1.508377 2.197963 2.537415 2.876248 12 H 4.638378 2.134973 3.071078 3.459007 3.817654 13 H 4.432058 2.137227 2.541437 2.725555 2.633623 14 C 2.765572 2.532690 2.854815 1.509154 2.197784 15 H 3.534386 3.452244 3.862981 2.129333 2.513051 16 H 2.453110 2.731070 3.121438 2.140748 3.074573 11 12 13 14 15 11 C 0.000000 12 H 1.084364 0.000000 13 H 1.086985 1.751971 0.000000 14 C 1.553504 2.167855 2.163179 0.000000 15 H 2.160012 2.424759 2.510689 1.086655 0.000000 16 H 2.165044 2.524609 3.050548 1.083575 1.754749 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): 6.8454095 1.9650203 1.6810109 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17326 -11.16846 -11.16825 -11.16773 -11.15854 Alpha occ. eigenvalues -- -11.15412 -1.09980 -1.04971 -0.97684 -0.86566 Alpha occ. eigenvalues -- -0.76645 -0.74710 -0.65338 -0.63732 -0.60005 Alpha occ. eigenvalues -- -0.59665 -0.54866 -0.52216 -0.50764 -0.47385 Alpha occ. eigenvalues -- -0.46452 -0.36967 -0.35248 Alpha virt. eigenvalues -- 0.18477 0.19581 0.29149 0.30098 0.30574 Alpha virt. eigenvalues -- 0.31013 0.33350 0.36000 0.36360 0.37471 Alpha virt. eigenvalues -- 0.38104 0.38891 0.43614 0.50456 0.52544 Alpha virt. eigenvalues -- 0.59890 0.60615 0.86535 0.87505 0.94238 Alpha virt. eigenvalues -- 0.94872 0.96908 1.01326 1.02870 1.04104 Alpha virt. eigenvalues -- 1.08953 1.10166 1.11550 1.11954 1.14146 Alpha virt. eigenvalues -- 1.17320 1.19470 1.29480 1.31554 1.34782 Alpha virt. eigenvalues -- 1.34923 1.38394 1.39967 1.40431 1.43559 Alpha virt. eigenvalues -- 1.44726 1.53339 1.59776 1.63977 1.65640 Alpha virt. eigenvalues -- 1.74136 1.76966 2.00887 2.08722 2.33284 Alpha virt. eigenvalues -- 2.48557 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196310 0.399779 0.396781 0.000060 0.000000 0.000006 2 H 0.399779 0.472673 -0.021976 0.000000 0.000000 0.000000 3 H 0.396781 -0.021976 0.467788 0.000001 0.000000 0.000000 4 C 0.000060 0.000000 0.000001 5.195482 0.395966 0.399435 5 H 0.000000 0.000000 0.000000 0.395966 0.466589 -0.021374 6 H 0.000006 0.000000 0.000000 0.399435 -0.021374 0.464713 7 C 0.543973 -0.054823 -0.051712 0.000176 0.000004 0.000083 8 H -0.039218 0.002196 -0.001954 0.001595 0.000034 0.000042 9 C 0.000191 -0.000001 0.000001 0.541860 -0.051588 -0.054343 10 H 0.000001 0.000000 0.000000 -0.041090 -0.002091 0.002297 11 C -0.080711 -0.001863 0.002664 0.000520 -0.000072 0.000001 12 H 0.001888 0.002389 0.000056 -0.000049 0.000001 -0.000001 13 H 0.000921 0.000074 -0.000065 0.000177 0.000001 0.000006 14 C 0.000442 0.000018 -0.000070 -0.079249 0.002584 -0.001811 15 H -0.000026 -0.000002 0.000001 0.001150 -0.000062 0.000054 16 H 0.001004 0.000056 -0.000012 0.001810 0.000055 0.002254 7 8 9 10 11 12 1 C 0.543973 -0.039218 0.000191 0.000001 -0.080711 0.001888 2 H -0.054823 0.002196 -0.000001 0.000000 -0.001863 0.002389 3 H -0.051712 -0.001954 0.000001 0.000000 0.002664 0.000056 4 C 0.000176 0.001595 0.541860 -0.041090 0.000520 -0.000049 5 H 0.000004 0.000034 -0.051588 -0.002091 -0.000072 0.000001 6 H 0.000083 0.000042 -0.054343 0.002297 0.000001 -0.000001 7 C 5.290652 0.395332 -0.000591 0.000152 0.266449 -0.050407 8 H 0.395332 0.442140 0.004124 0.000070 -0.039382 0.002172 9 C -0.000591 0.004124 5.289533 0.397838 -0.091333 0.003544 10 H 0.000152 0.000070 0.397838 0.460493 0.000106 -0.000039 11 C 0.266449 -0.039382 -0.091333 0.000106 5.462405 0.393812 12 H -0.050407 0.002172 0.003544 -0.000039 0.393812 0.491830 13 H -0.047983 -0.000212 -0.001330 0.001877 0.383958 -0.023273 14 C -0.091617 -0.001469 0.270460 -0.040506 0.248819 -0.037687 15 H 0.004125 0.000013 -0.048475 -0.000720 -0.044796 -0.002107 16 H -0.000300 0.000304 -0.048924 0.002210 -0.041633 -0.000834 13 14 15 16 1 C 0.000921 0.000442 -0.000026 0.001004 2 H 0.000074 0.000018 -0.000002 0.000056 3 H -0.000065 -0.000070 0.000001 -0.000012 4 C 0.000177 -0.079249 0.001150 0.001810 5 H 0.000001 0.002584 -0.000062 0.000055 6 H 0.000006 -0.001811 0.000054 0.002254 7 C -0.047983 -0.091617 0.004125 -0.000300 8 H -0.000212 -0.001469 0.000013 0.000304 9 C -0.001330 0.270460 -0.048475 -0.048924 10 H 0.001877 -0.040506 -0.000720 0.002210 11 C 0.383958 0.248819 -0.044796 -0.041633 12 H -0.023273 -0.037687 -0.002107 -0.000834 13 H 0.514004 -0.048439 -0.000513 0.003157 14 C -0.048439 5.455517 0.386623 0.388813 15 H -0.000513 0.386623 0.504380 -0.021916 16 H 0.003157 0.388813 -0.021916 0.489661 Mulliken atomic charges: 1 1 C -0.421401 2 H 0.201481 3 H 0.208497 4 C -0.417843 5 H 0.209954 6 H 0.208638 7 C -0.203516 8 H 0.234213 9 C -0.210967 10 H 0.219403 11 C -0.458945 12 H 0.218705 13 H 0.217643 14 C -0.452428 15 H 0.222273 16 H 0.224293 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011423 4 C 0.000749 7 C 0.030697 9 C 0.008436 11 C -0.022597 14 C -0.005862 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.944566 2 H 0.498162 3 H 0.584087 4 C -0.908586 5 H 0.640732 6 H 0.352684 7 C -0.441060 8 H 0.331690 9 C -0.576780 10 H 0.471165 11 C -0.912018 12 H 0.471642 13 H 0.413331 14 C -0.836202 15 H 0.499172 16 H 0.356549 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.137683 2 H 0.000000 3 H 0.000000 4 C 0.084829 5 H 0.000000 6 H 0.000000 7 C -0.109371 8 H 0.000000 9 C -0.105615 10 H 0.000000 11 C -0.027045 12 H 0.000000 13 H 0.000000 14 C 0.019519 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 765.1096 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1480 Y= -0.2987 Z= -0.0352 Tot= 0.3352 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5175 YY= -37.4342 ZZ= -38.7527 XY= 0.6044 XZ= -2.1755 YZ= -0.0606 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6160 YY= 1.4673 ZZ= 0.1487 XY= 0.6044 XZ= -2.1755 YZ= -0.0606 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.3085 YYY= 0.8019 ZZZ= -1.2913 XYY= 0.3142 XXY= 5.4922 XXZ= 1.4037 XZZ= 3.0120 YZZ= -0.9804 YYZ= -0.4368 XYZ= 1.6316 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -762.6027 YYYY= -215.8594 ZZZZ= -96.9403 XXXY= 11.4362 XXXZ= -4.6126 YYYX= 1.2529 YYYZ= 4.4558 ZZZX= 22.9447 ZZZY= 7.5914 XXYY= -146.4391 XXZZ= -138.0869 YYZZ= -51.7191 XXYZ= -0.7471 YYXZ= 8.7543 ZZXY= 4.8878 N-N= 2.179522199471D+02 E-N=-9.741276885540D+02 KE= 2.312825974563D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 49.110 3.270 52.112 -10.247 3.116 40.480 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160736 -0.000102981 -0.000070552 2 1 -0.000007491 -0.000004753 -0.000046659 3 1 -0.000016679 -0.000008967 0.000001207 4 6 0.000135778 -0.000046358 -0.000042383 5 1 0.000009676 -0.000008958 -0.000004990 6 1 0.000015740 0.000004503 0.000008459 7 6 -0.000024834 0.000079531 0.000116508 8 1 -0.000006179 0.000002888 0.000047508 9 6 0.000017239 -0.000031352 -0.000024582 10 1 -0.000003195 -0.000009927 -0.000012925 11 6 0.000012451 0.000066030 0.000021910 12 1 0.000002561 0.000003007 -0.000002581 13 1 0.000000291 0.000011731 0.000001901 14 6 0.000021493 0.000038321 0.000005746 15 1 -0.000000646 0.000002921 0.000001395 16 1 0.000004530 0.000004365 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160736 RMS 0.000045439 This type of calculation cannot be archived. DISAPPOINTMENT IS THE NURSE OF WISDOM. SIR BOYLE ROCHE Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 03 19:39:53 2012.