Entering Link 1 = C:\G09W\l1.exe PID= 2560. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 10-Feb-2010 ****************************************** %chk=C:\Documents and Settings\ggz07\Desktop\3rd year comp lab\Module 2\ethane e clipsed.chk ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=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; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-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. 0. 0.76502 H 0.50958 0.88333 1.1644 H 0.5102 -0.88298 1.1644 H -1.01978 -0.00036 1.1644 C 0. 0. -0.76502 H -1.01978 -0.00036 -1.1644 H 0.50958 0.88333 -1.1644 H 0.5102 -0.88298 -1.1644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0952 estimate D2E/DX2 ! ! R2 R(1,3) 1.0952 estimate D2E/DX2 ! ! R3 R(1,4) 1.0952 estimate D2E/DX2 ! ! R4 R(1,5) 1.53 estimate D2E/DX2 ! ! R5 R(5,6) 1.0952 estimate D2E/DX2 ! ! R6 R(5,7) 1.0952 estimate D2E/DX2 ! ! R7 R(5,8) 1.0952 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.4895 estimate D2E/DX2 ! ! A2 A(2,1,4) 107.4895 estimate D2E/DX2 ! ! A3 A(2,1,5) 111.3869 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.4895 estimate D2E/DX2 ! ! A5 A(3,1,5) 111.3869 estimate D2E/DX2 ! ! A6 A(4,1,5) 111.3869 estimate D2E/DX2 ! ! A7 A(1,5,6) 111.3869 estimate D2E/DX2 ! ! A8 A(1,5,7) 111.3869 estimate D2E/DX2 ! ! A9 A(1,5,8) 111.3869 estimate D2E/DX2 ! ! A10 A(6,5,7) 107.4895 estimate D2E/DX2 ! ! A11 A(6,5,8) 107.4895 estimate D2E/DX2 ! ! A12 A(7,5,8) 107.4895 estimate D2E/DX2 ! ! D1 D(2,1,5,6) -120.0 estimate D2E/DX2 ! ! D2 D(2,1,5,7) 0.0 estimate D2E/DX2 ! ! D3 D(2,1,5,8) 120.0 estimate D2E/DX2 ! ! D4 D(3,1,5,6) 120.0 estimate D2E/DX2 ! ! D5 D(3,1,5,7) -120.0 estimate D2E/DX2 ! ! D6 D(3,1,5,8) 0.0 estimate D2E/DX2 ! ! D7 D(4,1,5,6) 0.0 estimate D2E/DX2 ! ! D8 D(4,1,5,7) 120.0 estimate D2E/DX2 ! ! D9 D(4,1,5,8) -120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.765019 2 1 0 0.509581 0.883331 1.164396 3 1 0 0.510196 -0.882976 1.164396 4 1 0 -1.019778 -0.000355 1.164396 5 6 0 0.000000 0.000000 -0.765019 6 1 0 -1.019778 -0.000355 -1.164396 7 1 0 0.509581 0.883331 -1.164396 8 1 0 0.510196 -0.882976 -1.164396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095193 0.000000 3 H 1.095193 1.766307 0.000000 4 H 1.095194 1.766307 1.766307 0.000000 5 C 1.530038 2.182336 2.182336 2.182336 0.000000 6 H 2.182336 2.922860 2.922860 2.328792 1.095194 7 H 2.182336 2.328792 2.922860 2.922860 1.095193 8 H 2.182336 2.922860 2.328792 2.922860 1.095193 6 7 8 6 H 0.000000 7 H 1.766307 0.000000 8 H 1.766307 1.766307 0.000000 Stoichiometry C2H6 Framework group D3H[C3(C.C),3SGV(H2)] Deg. of freedom 3 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.765019 2 1 0 0.000000 1.019778 1.164396 3 1 0 0.883153 -0.509889 1.164396 4 1 0 -0.883153 -0.509889 1.164396 5 6 0 0.000000 0.000000 -0.765019 6 1 0 -0.883153 -0.509889 -1.164396 7 1 0 0.000000 1.019778 -1.164396 8 1 0 0.883153 -0.509889 -1.164396 --------------------------------------------------------------------- Rotational constants (GHZ): 80.3655235 19.9054987 19.9054987 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1403633290 Hartrees. NAtoms= 8 NActive= 8 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 20 10 10 20 NBsUse= 60 1.00D-06 NBFU= 20 10 10 20 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") (E") (E") (A1') (E') (E') (A2') (A1") (E") (E") (E') (E') (A2") (E") (E") (A1') (E') (E') (A2") (E") (E") (A1') (A2") (E') (E') (E") (E") (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=2645728. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -79.8340549710 A.U. after 10 cycles Convg = 0.9407D-09 -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') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2") (A1') (E') (E') (A2") (E") (E") (A1') (E') (E') (A2') (A1") (E") (E") (E') (E') (A2") (E") (E") (A1') (E') (E') (A2") (E") (E") (A1') (A2") (E') (E') (E") (E") (A1') (A2") The electronic state is 1-A1'. Alpha occ. eigenvalues -- -10.17118 -10.17097 -0.74721 -0.61085 -0.43025 Alpha occ. eigenvalues -- -0.43025 -0.36257 -0.33605 -0.33605 Alpha virt. eigenvalues -- 0.10434 0.13400 0.13400 0.15689 0.23828 Alpha virt. eigenvalues -- 0.23828 0.24538 0.50815 0.53432 0.53432 Alpha virt. eigenvalues -- 0.67044 0.67044 0.67047 0.83817 0.83817 Alpha virt. eigenvalues -- 0.88993 0.89278 0.89278 0.95013 1.03796 Alpha virt. eigenvalues -- 1.30037 1.30037 1.47478 1.69183 1.69183 Alpha virt. eigenvalues -- 1.86210 2.00742 2.00742 2.05798 2.05848 Alpha virt. eigenvalues -- 2.14657 2.14657 2.24023 2.24023 2.34101 Alpha virt. eigenvalues -- 2.56522 2.56522 2.69549 2.71693 2.71693 Alpha virt. eigenvalues -- 2.76635 2.97769 2.97769 3.13791 3.25562 Alpha virt. eigenvalues -- 3.38061 3.38061 3.50555 3.50555 4.31464 Alpha virt. eigenvalues -- 4.59142 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.887746 0.394438 0.394438 0.394438 0.357312 -0.035443 2 H 0.394438 0.603704 -0.032396 -0.032396 -0.035443 0.003499 3 H 0.394438 -0.032396 0.603704 -0.032396 -0.035443 0.003499 4 H 0.394438 -0.032396 -0.032396 0.603704 -0.035443 -0.012254 5 C 0.357312 -0.035443 -0.035443 -0.035443 4.887746 0.394438 6 H -0.035443 0.003499 0.003499 -0.012254 0.394438 0.603704 7 H -0.035443 -0.012254 0.003499 0.003499 0.394438 -0.032396 8 H -0.035443 0.003499 -0.012254 0.003499 0.394438 -0.032396 7 8 1 C -0.035443 -0.035443 2 H -0.012254 0.003499 3 H 0.003499 -0.012254 4 H 0.003499 0.003499 5 C 0.394438 0.394438 6 H -0.032396 -0.032396 7 H 0.603704 -0.032396 8 H -0.032396 0.603704 Mulliken atomic charges: 1 1 C -0.322044 2 H 0.107348 3 H 0.107348 4 H 0.107348 5 C -0.322044 6 H 0.107348 7 H 0.107348 8 H 0.107348 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): = 109.5769 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= -14.6677 YY= -14.6677 ZZ= -15.2720 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2014 YY= 0.2014 ZZ= -0.4028 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.9396 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.9396 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.6335 YYYY= -28.6335 ZZZZ= -92.7681 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.5445 XXZZ= -19.2259 YYZZ= -19.2259 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.214036332903D+01 E-N=-2.681352137371D+02 KE= 7.899921493610D+01 Symmetry A1 KE= 3.864177171225D+01 Symmetry A2 KE= 2.100841486363D+00 Symmetry B1 KE= 1.800237723988D+00 Symmetry B2 KE= 3.645636401349D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.000000000 0.005836079 2 1 -0.000718875 -0.001246130 0.001289203 3 1 -0.000719743 0.001245629 0.001289203 4 1 0.001438617 0.000000501 0.001289203 5 6 0.000000000 0.000000000 -0.005836079 6 1 0.001438617 0.000000501 -0.001289203 7 1 -0.000718875 -0.001246130 -0.001289203 8 1 -0.000719743 0.001245629 -0.001289203 ------------------------------------------------------------------- Cartesian Forces: Max 0.005836079 RMS 0.001941967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009703688 RMS 0.002191071 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00369 0.05454 0.05454 0.05454 0.05454 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.29420 0.34219 0.34219 0.34219 Eigenvalues --- 0.34219 0.34219 0.342191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.55197244D-04 EMin= 3.68602283D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01762875 RMS(Int)= 0.00007032 Iteration 2 RMS(Cart)= 0.00005030 RMS(Int)= 0.00003265 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003265 ClnCor: largest displacement from symmetrization is 1.65D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06962 -0.00087 0.00000 -0.00254 -0.00254 2.06708 R2 2.06962 -0.00087 0.00000 -0.00254 -0.00254 2.06708 R3 2.06962 -0.00087 0.00000 -0.00254 -0.00254 2.06708 R4 2.89135 0.00970 0.00000 0.03292 0.03292 2.92427 R5 2.06962 -0.00087 0.00000 -0.00254 -0.00254 2.06708 R6 2.06962 -0.00087 0.00000 -0.00254 -0.00254 2.06708 R7 2.06962 -0.00087 0.00000 -0.00254 -0.00254 2.06708 A1 1.87605 -0.00178 0.00000 -0.01109 -0.01114 1.86490 A2 1.87605 -0.00178 0.00000 -0.01109 -0.01114 1.86490 A3 1.94407 0.00167 0.00000 0.01039 0.01034 1.95440 A4 1.87605 -0.00178 0.00000 -0.01109 -0.01114 1.86490 A5 1.94407 0.00167 0.00000 0.01039 0.01034 1.95440 A6 1.94407 0.00167 0.00000 0.01039 0.01034 1.95440 A7 1.94407 0.00167 0.00000 0.01039 0.01034 1.95440 A8 1.94407 0.00167 0.00000 0.01039 0.01034 1.95440 A9 1.94407 0.00167 0.00000 0.01039 0.01034 1.95440 A10 1.87605 -0.00178 0.00000 -0.01109 -0.01114 1.86490 A11 1.87605 -0.00178 0.00000 -0.01109 -0.01114 1.86490 A12 1.87605 -0.00178 0.00000 -0.01109 -0.01114 1.86490 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D5 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D9 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.009704 0.000450 NO RMS Force 0.002191 0.000300 NO Maximum Displacement 0.035388 0.001800 NO RMS Displacement 0.017614 0.001200 NO Predicted change in Energy=-2.782943D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.773730 2 1 0 0.506869 0.878630 1.183123 3 1 0 0.507481 -0.878277 1.183123 4 1 0 -1.014351 -0.000353 1.183123 5 6 0 0.000000 0.000000 -0.773730 6 1 0 -1.014351 -0.000353 -1.183123 7 1 0 0.506869 0.878630 -1.183123 8 1 0 0.507481 -0.878277 -1.183123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093851 0.000000 3 H 1.093851 1.756907 0.000000 4 H 1.093851 1.756907 1.756907 0.000000 5 C 1.547459 2.204128 2.204128 2.204128 0.000000 6 H 2.204128 2.947175 2.947175 2.366245 1.093851 7 H 2.204128 2.366245 2.947175 2.947175 1.093851 8 H 2.204128 2.947175 2.366245 2.947175 1.093851 6 7 8 6 H 0.000000 7 H 1.756907 0.000000 8 H 1.756907 1.756907 0.000000 Stoichiometry C2H6 Framework group D3H[C3(C.C),3SGV(H2)] Deg. of freedom 3 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.773730 2 1 0 0.000000 1.014351 1.183123 3 1 0 0.878454 -0.507175 1.183123 4 1 0 -0.878454 -0.507175 1.183123 5 6 0 0.000000 0.000000 -0.773730 6 1 0 -0.878454 -0.507175 -1.183123 7 1 0 0.000000 1.014351 -1.183123 8 1 0 0.878454 -0.507175 -1.183123 --------------------------------------------------------------------- Rotational constants (GHZ): 81.2277623 19.4803227 19.4803227 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.9250970367 Hartrees. NAtoms= 8 NActive= 8 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 20 10 10 20 NBsUse= 60 1.00D-06 NBFU= 20 10 10 20 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. Initial guess orbital symmetries: Occupied (A1') (A2") (A1') (A2") (E') (E') (A1') (E") (E") Virtual (A1') (E') (E') (A2") (E") (E") (A2") (A1') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2") (A1') (E') (E') (A2") (E") (E") (A1') (E') (E') (A2') (A1") (E") (E") (E') (E') (A2") (E") (E") (A1') (E') (E') (A2") (E") (E") (A1') (A2") (E') (E') (E") (E") (A1') (A2") 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. 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=2646604. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -79.8342562038 A.U. after 8 cycles Convg = 0.4664D-08 -V/T = 2.0109 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.000000000 -0.001027687 2 1 0.000150402 0.000260714 -0.000435819 3 1 0.000150584 -0.000260609 -0.000435819 4 1 -0.000300986 -0.000000105 -0.000435819 5 6 0.000000000 0.000000000 0.001027687 6 1 -0.000300986 -0.000000105 0.000435819 7 1 0.000150402 0.000260714 0.000435819 8 1 0.000150584 -0.000260609 0.000435819 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027687 RMS 0.000397674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002335145 RMS 0.000556435 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.01D-04 DEPred=-2.78D-04 R= 7.23D-01 SS= 1.41D+00 RLast= 5.01D-02 DXNew= 5.0454D-01 1.5025D-01 Trust test= 7.23D-01 RLast= 5.01D-02 DXMaxT set to 3.00D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.05346 0.05346 0.05346 0.05346 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17622 0.33432 0.34219 0.34219 0.34219 Eigenvalues --- 0.34219 0.34219 0.345471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.51488836D-07 EMin= 3.68602283D-03 Quartic linear search produced a step of -0.21243. Iteration 1 RMS(Cart)= 0.00388127 RMS(Int)= 0.00000620 Iteration 2 RMS(Cart)= 0.00000436 RMS(Int)= 0.00000494 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000494 ClnCor: largest displacement from symmetrization is 1.82D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06708 0.00012 0.00054 -0.00026 0.00028 2.06736 R2 2.06708 0.00012 0.00054 -0.00026 0.00028 2.06736 R3 2.06708 0.00012 0.00054 -0.00026 0.00028 2.06736 R4 2.92427 -0.00234 -0.00699 0.00060 -0.00639 2.91788 R5 2.06708 0.00012 0.00054 -0.00026 0.00028 2.06736 R6 2.06708 0.00012 0.00054 -0.00026 0.00028 2.06736 R7 2.06708 0.00012 0.00054 -0.00026 0.00028 2.06736 A1 1.86490 0.00053 0.00237 0.00034 0.00271 1.86762 A2 1.86490 0.00053 0.00237 0.00034 0.00271 1.86762 A3 1.95440 -0.00049 -0.00220 -0.00031 -0.00250 1.95190 A4 1.86490 0.00053 0.00237 0.00034 0.00271 1.86762 A5 1.95440 -0.00049 -0.00220 -0.00031 -0.00250 1.95190 A6 1.95440 -0.00049 -0.00220 -0.00031 -0.00250 1.95190 A7 1.95440 -0.00049 -0.00220 -0.00031 -0.00250 1.95190 A8 1.95440 -0.00049 -0.00220 -0.00031 -0.00250 1.95190 A9 1.95440 -0.00049 -0.00220 -0.00031 -0.00250 1.95190 A10 1.86490 0.00053 0.00237 0.00034 0.00271 1.86762 A11 1.86490 0.00053 0.00237 0.00034 0.00271 1.86762 A12 1.86490 0.00053 0.00237 0.00034 0.00271 1.86762 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D5 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D9 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.002335 0.000450 NO RMS Force 0.000556 0.000300 NO Maximum Displacement 0.007889 0.001800 NO RMS Displacement 0.003885 0.001200 NO Predicted change in Energy=-1.511641D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.772038 2 1 0 0.507447 0.879632 1.178948 3 1 0 0.508060 -0.879278 1.178948 4 1 0 -1.015507 -0.000354 1.178948 5 6 0 0.000000 0.000000 -0.772038 6 1 0 -1.015507 -0.000354 -1.178948 7 1 0 0.507447 0.879632 -1.178948 8 1 0 0.508060 -0.879278 -1.178948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093997 0.000000 3 H 1.093997 1.758909 0.000000 4 H 1.093997 1.758909 1.758909 0.000000 5 C 1.544075 2.199454 2.199454 2.199454 0.000000 6 H 2.199454 2.941672 2.941672 2.357896 1.093997 7 H 2.199454 2.357896 2.941672 2.941672 1.093997 8 H 2.199454 2.941672 2.357896 2.941672 1.093997 6 7 8 6 H 0.000000 7 H 1.758909 0.000000 8 H 1.758909 1.758909 0.000000 Stoichiometry C2H6 Framework group D3H[C3(C.C),3SGV(H2)] Deg. of freedom 3 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.772038 2 1 0 0.000000 1.015507 1.178948 3 1 0 0.879455 -0.507753 1.178948 4 1 0 -0.879455 -0.507753 1.178948 5 6 0 0.000000 0.000000 -0.772038 6 1 0 -0.879455 -0.507753 -1.178948 7 1 0 0.000000 1.015507 -1.178948 8 1 0 0.879455 -0.507753 -1.178948 --------------------------------------------------------------------- Rotational constants (GHZ): 81.0429279 19.5672898 19.5672898 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.9704482136 Hartrees. NAtoms= 8 NActive= 8 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 20 10 10 20 NBsUse= 60 1.00D-06 NBFU= 20 10 10 20 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. Initial guess 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') (E") (E") (A1') (A2") (A1') (E') (E') (A2") (E") (E") (A1') (E') (E') (A2') (A1") (E") (E") (E') (E') (A2") (E") (E") (A1') (E') (E') (A2") (E") (E") (A1') (A2") (E') (E') (E") (E") (A1') (A2") 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=2646604. SCF Done: E(RB3LYP) = -79.8342718400 A.U. after 6 cycles Convg = 0.1257D-08 -V/T = 2.0108 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.000000000 0.000085561 2 1 -0.000004402 -0.000007631 -0.000015456 3 1 -0.000004407 0.000007628 -0.000015456 4 1 0.000008810 0.000000003 -0.000015456 5 6 0.000000000 0.000000000 -0.000085561 6 1 0.000008810 0.000000003 0.000015456 7 1 -0.000004402 -0.000007631 0.000015456 8 1 -0.000004407 0.000007628 0.000015456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085561 RMS 0.000026252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000039193 RMS 0.000012168 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.56D-05 DEPred=-1.51D-05 R= 1.03D+00 SS= 1.41D+00 RLast= 1.11D-02 DXNew= 5.0454D-01 3.3278D-02 Trust test= 1.03D+00 RLast= 1.11D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00369 0.05372 0.05372 0.05372 0.05372 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16958 0.33340 0.34219 0.34219 0.34219 Eigenvalues --- 0.34219 0.34219 0.348281000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 1.00225 -0.00225 Iteration 1 RMS(Cart)= 0.00004029 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.40D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06736 -0.00001 0.00000 -0.00004 -0.00004 2.06731 R2 2.06736 -0.00001 0.00000 -0.00004 -0.00004 2.06731 R3 2.06736 -0.00001 0.00000 -0.00004 -0.00004 2.06731 R4 2.91788 0.00004 -0.00001 0.00015 0.00013 2.91801 R5 2.06736 -0.00001 0.00000 -0.00004 -0.00004 2.06731 R6 2.06736 -0.00001 0.00000 -0.00004 -0.00004 2.06731 R7 2.06736 -0.00001 0.00000 -0.00004 -0.00004 2.06731 A1 1.86762 0.00001 0.00001 0.00007 0.00007 1.86769 A2 1.86762 0.00001 0.00001 0.00007 0.00007 1.86769 A3 1.95190 -0.00001 -0.00001 -0.00006 -0.00007 1.95184 A4 1.86762 0.00001 0.00001 0.00007 0.00007 1.86769 A5 1.95190 -0.00001 -0.00001 -0.00006 -0.00007 1.95184 A6 1.95190 -0.00001 -0.00001 -0.00006 -0.00007 1.95184 A7 1.95190 -0.00001 -0.00001 -0.00006 -0.00007 1.95184 A8 1.95190 -0.00001 -0.00001 -0.00006 -0.00007 1.95184 A9 1.95190 -0.00001 -0.00001 -0.00006 -0.00007 1.95184 A10 1.86762 0.00001 0.00001 0.00007 0.00007 1.86769 A11 1.86762 0.00001 0.00001 0.00007 0.00007 1.86769 A12 1.86762 0.00001 0.00001 0.00007 0.00007 1.86769 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D5 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D9 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000077 0.001800 YES RMS Displacement 0.000040 0.001200 YES Predicted change in Energy=-8.914056D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.094 -DE/DX = 0.0 ! ! R2 R(1,3) 1.094 -DE/DX = 0.0 ! ! R3 R(1,4) 1.094 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5441 -DE/DX = 0.0 ! ! R5 R(5,6) 1.094 -DE/DX = 0.0 ! ! R6 R(5,7) 1.094 -DE/DX = 0.0 ! ! R7 R(5,8) 1.094 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.0066 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.0066 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.8358 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.0066 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.8358 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.8358 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.8358 -DE/DX = 0.0 ! ! A8 A(1,5,7) 111.8358 -DE/DX = 0.0 ! ! A9 A(1,5,8) 111.8358 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.0066 -DE/DX = 0.0 ! ! A11 A(6,5,8) 107.0066 -DE/DX = 0.0 ! ! A12 A(7,5,8) 107.0066 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -120.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 0.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,8) 120.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 120.0 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) -120.0 -DE/DX = 0.0 ! ! D6 D(3,1,5,8) 0.0 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 0.0 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 120.0 -DE/DX = 0.0 ! ! D9 D(4,1,5,8) -120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.772038 2 1 0 0.507447 0.879632 1.178948 3 1 0 0.508060 -0.879278 1.178948 4 1 0 -1.015507 -0.000354 1.178948 5 6 0 0.000000 0.000000 -0.772038 6 1 0 -1.015507 -0.000354 -1.178948 7 1 0 0.507447 0.879632 -1.178948 8 1 0 0.508060 -0.879278 -1.178948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093997 0.000000 3 H 1.093997 1.758909 0.000000 4 H 1.093997 1.758909 1.758909 0.000000 5 C 1.544075 2.199454 2.199454 2.199454 0.000000 6 H 2.199454 2.941672 2.941672 2.357896 1.093997 7 H 2.199454 2.357896 2.941672 2.941672 1.093997 8 H 2.199454 2.941672 2.357896 2.941672 1.093997 6 7 8 6 H 0.000000 7 H 1.758909 0.000000 8 H 1.758909 1.758909 0.000000 Stoichiometry C2H6 Framework group D3H[C3(C.C),3SGV(H2)] Deg. of freedom 3 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.772038 2 1 0 0.000000 1.015507 1.178948 3 1 0 0.879455 -0.507753 1.178948 4 1 0 -0.879455 -0.507753 1.178948 5 6 0 0.000000 0.000000 -0.772038 6 1 0 -0.879455 -0.507753 -1.178948 7 1 0 0.000000 1.015507 -1.178948 8 1 0 0.879455 -0.507753 -1.178948 --------------------------------------------------------------------- Rotational constants (GHZ): 81.0429279 19.5672898 19.5672898 ********************************************************************** 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') (E") (E") (A1') (A2") (A1') (E') (E') (A2") (E") (E") (A1') (E') (E') (A2') (A1") (E") (E") (E') (E') (A2") (E") (E") (A1') (E') (E') (A2") (E") (E") (A1') (A2") (E') (E') (E") (E") (A1') (A2") The electronic state is 1-A1'. Alpha occ. eigenvalues -- -10.17210 -10.17191 -0.74443 -0.61354 -0.42800 Alpha occ. eigenvalues -- -0.42800 -0.36274 -0.33721 -0.33721 Alpha virt. eigenvalues -- 0.10557 0.13553 0.13553 0.15456 0.23713 Alpha virt. eigenvalues -- 0.23713 0.24162 0.51278 0.53135 0.53135 Alpha virt. eigenvalues -- 0.66372 0.67251 0.67251 0.84139 0.84139 Alpha virt. eigenvalues -- 0.89115 0.89115 0.89250 0.95067 1.03791 Alpha virt. eigenvalues -- 1.30248 1.30248 1.46873 1.68179 1.68179 Alpha virt. eigenvalues -- 1.84386 2.01147 2.01147 2.06094 2.06132 Alpha virt. eigenvalues -- 2.15443 2.15443 2.23670 2.23670 2.33942 Alpha virt. eigenvalues -- 2.55344 2.55344 2.70234 2.71750 2.71750 Alpha virt. eigenvalues -- 2.78113 2.97368 2.97368 3.13886 3.25304 Alpha virt. eigenvalues -- 3.38445 3.38445 3.51007 3.51007 4.31182 Alpha virt. eigenvalues -- 4.58618 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.886393 0.393909 0.393909 0.393909 0.357697 -0.033999 2 H 0.393909 0.603032 -0.033045 -0.033045 -0.033999 0.003288 3 H 0.393909 -0.033045 0.603032 -0.033045 -0.033999 0.003288 4 H 0.393909 -0.033045 -0.033045 0.603032 -0.033999 -0.011367 5 C 0.357697 -0.033999 -0.033999 -0.033999 4.886393 0.393909 6 H -0.033999 0.003288 0.003288 -0.011367 0.393909 0.603032 7 H -0.033999 -0.011367 0.003288 0.003288 0.393909 -0.033045 8 H -0.033999 0.003288 -0.011367 0.003288 0.393909 -0.033045 7 8 1 C -0.033999 -0.033999 2 H -0.011367 0.003288 3 H 0.003288 -0.011367 4 H 0.003288 0.003288 5 C 0.393909 0.393909 6 H -0.033045 -0.033045 7 H 0.603032 -0.033045 8 H -0.033045 0.603032 Mulliken atomic charges: 1 1 C -0.323820 2 H 0.107940 3 H 0.107940 4 H 0.107940 5 C -0.323820 6 H 0.107940 7 H 0.107940 8 H 0.107940 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): = 110.5274 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= -14.7029 YY= -14.7029 ZZ= -15.1262 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1411 YY= 0.1411 ZZ= -0.2822 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.9159 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.9159 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.5847 YYYY= -28.5847 ZZZZ= -93.8567 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.5282 XXZZ= -19.3916 YYZZ= -19.3916 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.197044821356D+01 E-N=-2.677813375034D+02 KE= 7.898218382169D+01 Symmetry A1 KE= 3.862410008592D+01 Symmetry A2 KE= 2.099696545902D+00 Symmetry B1 KE= 1.803853296676D+00 Symmetry B2 KE= 3.645453389319D+01 1|1|UNPC-CH-LAPTOP-20|FOpt|RB3LYP|6-31G(d,p)|C2H6|GGZ07|10-Feb-2010|0| |# opt b3lyp/6-31g(d,p) geom=connectivity||Title Card Required||0,1|C, -0.0000001111,0.,0.7720376701|H,0.5074468866,0.8796315275,1.1789477526 |H,0.5080596388,-0.8792777549,1.1789477526|H,-1.0155068588,-0.00035377 27,1.1789477526|C,-0.0000001111,0.,-0.7720376701|H,-1.0155068588,-0.00 03537727,-1.1789477526|H,0.5074468866,0.8796315275,-1.1789477526|H,0.5 080596388,-0.8792777549,-1.1789477526||Version=IA32W-G09RevA.02|State= 1-A1'|HF=-79.8342718|RMSD=1.257e-009|RMSF=2.625e-005|Dipole=0.,0.,0.|Q uadrupole=0.1049001,0.1049001,-0.2098003,0.,0.,0.|PG=D03H [C3(C1.C1),3 SGV(H2)]||@ The mind is not a vessel to be filled but a fire to be kindled. -- Plutarch Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 10 16:58:28 2010.