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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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 08-Dec-2009 ****************************************** %chk=C:\Documents and Settings\lo07\Desktop\mini project\ethane_eclipsed_2.chk ---------------------------------- # b3lyp/6-31g(d) geom=connectivity ---------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; ----------------- ethane eclipsed 2 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0.76529 H 0.00731 1.02096 1.16453 H 0.88053 -0.51681 1.16453 H -0.88783 -0.50415 1.16453 C 0. 0. -0.76529 H 0.88783 -0.50415 -1.16453 H -0.88053 -0.51681 -1.16453 H -0.00731 1.02096 -1.16453 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.765285 2 1 0 0.007306 1.020964 1.164530 3 1 0 0.880527 -0.516809 1.164530 4 1 0 -0.887833 -0.504155 1.164530 5 6 0 0.000000 0.000000 -0.765285 6 1 0 0.887833 -0.504155 -1.164530 7 1 0 -0.880527 -0.516809 -1.164530 8 1 0 -0.007306 1.020964 -1.164530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096274 0.000000 3 H 1.096274 1.768406 0.000000 4 H 1.096273 1.768406 1.768405 0.000000 5 C 1.530570 2.183256 2.183256 2.183256 0.000000 6 H 2.183256 2.919903 2.329106 2.928738 1.096273 7 H 2.183256 2.928739 2.919903 2.329106 1.096274 8 H 2.183256 2.329106 2.928739 2.919903 1.096274 6 7 8 6 H 0.000000 7 H 1.768405 0.000000 8 H 1.768406 1.768406 0.000000 Stoichiometry C2H6 Framework group D3[C3(C.C),X(H6)] Deg. of freedom 4 Full point group D3 NOp 6 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.765285 2 1 0 0.007306 1.020964 1.164530 3 1 0 0.880528 -0.516809 1.164530 4 1 0 -0.887834 -0.504155 1.164530 5 6 0 0.000000 0.000000 -0.765285 6 1 0 0.887834 -0.504155 -1.164530 7 1 0 -0.880528 -0.516809 -1.164530 8 1 0 -0.007306 1.020964 -1.164530 --------------------------------------------------------------------- Rotational constants (GHZ): 80.1747957 19.8905066 19.8905066 Standard basis: 6-31G(d) (6D, 7F) There are 21 symmetry adapted basis functions of A symmetry. There are 21 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1124407073 Hartrees. NAtoms= 8 NActive= 8 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 21 21 NBsUse= 42 1.00D-06 NBFU= 21 21 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A2) (A1) (A2) (E) (E) (A1) (E) (E) Virtual (A1) (E) (E) (A2) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (A2) The electronic state of the initial guess is 1-A1. 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=1352239. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -79.8257073841 A.U. after 9 cycles Convg = 0.3068D-08 -V/T = 2.0106 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A2) (A1) (A2) (E) (E) (A1) (E) (E) Virtual (A1) (E) (E) (A2) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.17096 -10.17076 -0.74691 -0.61089 -0.43088 Alpha occ. eigenvalues -- -0.43088 -0.36229 -0.33696 -0.33696 Alpha virt. eigenvalues -- 0.10417 0.13375 0.13375 0.15677 0.23806 Alpha virt. eigenvalues -- 0.23806 0.24575 0.51340 0.53817 0.53817 Alpha virt. eigenvalues -- 0.67302 0.68788 0.68788 0.85518 0.85518 Alpha virt. eigenvalues -- 0.91343 0.91696 0.91696 0.97681 1.03907 Alpha virt. eigenvalues -- 1.47382 1.48644 1.48644 1.93343 2.07573 Alpha virt. eigenvalues -- 2.07573 2.12552 2.12552 2.41816 2.41816 Alpha virt. eigenvalues -- 2.58787 4.13639 4.38693 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.032309 0.386102 0.386102 0.386102 0.355416 -0.035052 2 H 0.386102 0.569060 -0.031449 -0.031449 -0.035052 0.003234 3 H 0.386102 -0.031449 0.569060 -0.031449 -0.035052 -0.010733 4 H 0.386102 -0.031449 -0.031449 0.569060 -0.035052 0.003326 5 C 0.355416 -0.035052 -0.035052 -0.035052 5.032309 0.386102 6 H -0.035052 0.003234 -0.010733 0.003326 0.386102 0.569060 7 H -0.035052 0.003326 0.003234 -0.010733 0.386102 -0.031449 8 H -0.035052 -0.010733 0.003326 0.003234 0.386102 -0.031449 7 8 1 C -0.035052 -0.035052 2 H 0.003326 -0.010733 3 H 0.003234 0.003326 4 H -0.010733 0.003234 5 C 0.386102 0.386102 6 H -0.031449 -0.031449 7 H 0.569060 -0.031449 8 H -0.031449 0.569060 Mulliken atomic charges: 1 1 C -0.440877 2 H 0.146959 3 H 0.146959 4 H 0.146959 5 C -0.440877 6 H 0.146959 7 H 0.146959 8 H 0.146959 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 5 C 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 109.6713 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.6580 YY= -14.6580 ZZ= -15.3147 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2189 YY= 0.2189 ZZ= -0.4378 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.9570 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.9570 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.4371 YYYY= -28.4371 ZZZZ= -92.8999 XXXY= 0.0000 XXXZ= -0.0259 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.4790 XXZZ= -19.1718 YYZZ= -19.1718 XXYZ= 0.0000 YYXZ= 0.0259 ZZXY= 0.0000 N-N= 4.211244070733D+01 E-N=-2.680514205555D+02 KE= 7.898731020037D+01 Symmetry A KE= 4.073516585092D+01 Symmetry B KE= 3.825214434945D+01 1|1|UNPC-CH-LAPTOP-23|SP|RB3LYP|6-31G(d)|C2H6|LO07|08-Dec-2009|0||# b3 lyp/6-31g(d) geom=connectivity||ethane eclipsed 2||0,1|C,0,0.,0.,0.765 285|H,0,0.00730613,1.02096387,1.16453|H,0,0.88052741,-0.51680881,1.164 53|H,0,-0.88783267,-0.50415457,1.16453|C,0,0.,0.,-0.765285|H,0,0.88783 267,-0.50415457,-1.16453|H,0,-0.88052741,-0.51680881,-1.16453|H,0,-0.0 0730613,1.02096387,-1.16453||Version=IA32W-G09RevA.02|State=1-A1|HF=-7 9.8257074|RMSD=3.068e-009|Dipole=0.,0.,0.|Quadrupole=0.1627558,0.16275 58,-0.3255115,0.,0.,0.|PG=D03 [C3(C1.C1),X(H6)]||@ I WISH TO HAVE NO CONNECTION WITH ANY SHIP THAT DOES NOT SAIL FAST, FOR I INTEND TO GO IN HARM'S WAY. -- JOHN PAUL JONES, USN 1747-1792 Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 14:46:25 2009.