Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5320. 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. 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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 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 04-Mar-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mh4412\Desktop\inorganic comp\part 1\day 4\MH_ethane_N BO.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # b3lyp/6-31g(d,p) pop=nbo geom=connectivity integral=grid=ultrafine -------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1,40=1/1,7; 99/5=1,9=1/99; ---------- ethane opt ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.76478 0. 0. C 0.76478 0. 0. H -1.16418 0.28502 -0.97902 H -1.16417 -0.99037 0.24268 H -1.16418 0.70535 0.73635 H 1.16418 -0.28499 0.97903 H 1.16418 -0.70537 -0.73633 H 1.16417 0.99036 -0.2427 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.764775 -0.000001 0.000000 2 6 0 0.764775 0.000001 0.000000 3 1 0 -1.164179 0.285018 -0.979021 4 1 0 -1.164170 -0.990370 0.242678 5 1 0 -1.164178 0.705347 0.736345 6 1 0 1.164178 -0.284994 0.979029 7 1 0 1.164179 -0.705366 -0.736327 8 1 0 1.164171 0.990364 -0.242701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529550 0.000000 3 H 1.095099 2.181875 0.000000 4 H 1.095098 2.181870 1.766115 0.000000 5 H 1.095099 2.181875 1.766114 1.766115 0.000000 6 H 2.181875 1.095099 3.095177 2.541844 2.541833 7 H 2.181876 1.095100 2.541852 2.541828 3.095177 8 H 2.181871 1.095098 2.541829 3.095169 2.541845 6 7 8 6 H 0.000000 7 H 1.766114 0.000000 8 H 1.766115 1.766116 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003611 -0.052366 -0.762972 2 6 0 -0.003612 0.052366 0.762971 3 1 0 -0.951642 -0.430741 -1.141872 4 1 0 0.179627 0.922674 -1.229400 5 1 0 0.788509 -0.731073 -1.113020 6 1 0 0.951651 0.430718 1.141872 7 1 0 -0.788493 0.731093 1.113020 8 1 0 -0.179650 -0.922670 1.229400 --------------------------------------------------------------------- Rotational constants (GHZ): 80.3829880 19.9154969 19.9154902 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1419229202 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.18D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -79.8387414475 A.U. after 9 cycles NFock= 9 Conv=0.97D-09 -V/T= 2.0108 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17259 -10.17237 -0.74776 -0.61192 -0.42946 Alpha occ. eigenvalues -- -0.42946 -0.36326 -0.33912 -0.33912 Alpha virt. eigenvalues -- 0.10500 0.15617 0.16389 0.16389 0.19010 Alpha virt. eigenvalues -- 0.19010 0.24224 0.50788 0.53955 0.53955 Alpha virt. eigenvalues -- 0.61918 0.61918 0.66641 0.86636 0.86636 Alpha virt. eigenvalues -- 0.88174 0.89484 0.89484 0.95362 1.06487 Alpha virt. eigenvalues -- 1.32782 1.32782 1.44075 1.67853 1.67854 Alpha virt. eigenvalues -- 1.86152 2.05749 2.05793 2.06523 2.06523 Alpha virt. eigenvalues -- 2.08747 2.08747 2.26641 2.26641 2.33844 Alpha virt. eigenvalues -- 2.47977 2.47977 2.69026 2.77457 2.79948 Alpha virt. eigenvalues -- 2.79948 2.90626 2.90626 3.14656 3.23738 Alpha virt. eigenvalues -- 3.39702 3.39702 3.52139 3.52139 4.32121 Alpha virt. eigenvalues -- 4.57978 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.871340 0.374034 0.391241 0.391241 0.391241 -0.034833 2 C 0.374034 4.871340 -0.034833 -0.034834 -0.034833 0.391241 3 H 0.391241 -0.034833 0.608155 -0.033120 -0.033120 0.004860 4 H 0.391241 -0.034834 -0.033120 0.608155 -0.033120 -0.004024 5 H 0.391241 -0.034833 -0.033120 -0.033120 0.608155 -0.004024 6 H -0.034833 0.391241 0.004860 -0.004024 -0.004024 0.608155 7 H -0.034833 0.391241 -0.004024 -0.004024 0.004860 -0.033120 8 H -0.034834 0.391241 -0.004024 0.004860 -0.004024 -0.033120 7 8 1 C -0.034833 -0.034834 2 C 0.391241 0.391241 3 H -0.004024 -0.004024 4 H -0.004024 0.004860 5 H 0.004860 -0.004024 6 H -0.033120 -0.033120 7 H 0.608155 -0.033120 8 H -0.033120 0.608154 Mulliken charges: 1 1 C -0.314597 2 C -0.314597 3 H 0.104866 4 H 0.104866 5 H 0.104866 6 H 0.104866 7 H 0.104866 8 H 0.104866 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Electronic spatial extent (au): = 109.5599 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= -14.7253 YY= -14.7274 ZZ= -15.1747 XY= 0.0001 XZ= 0.0021 YZ= -0.0308 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1505 YY= 0.1484 ZZ= -0.2989 XY= 0.0001 XZ= 0.0021 YZ= -0.0308 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.8725 YYYY= -29.4148 ZZZZ= -92.1779 XXXY= 0.0351 XXXZ= 0.7281 YYYX= -0.1069 YYYZ= -2.9893 ZZZX= 0.1541 ZZZY= -2.3972 XXYY= -9.5163 XXZZ= -19.2871 YYZZ= -19.0865 XXYZ= 0.3846 YYXZ= -0.5373 ZZXY= 0.0955 N-N= 4.214192292017D+01 E-N=-2.681180811470D+02 KE= 7.898759892670D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: ethane opt Storage needed: 11124 in NPA, 14659 in NBO ( 268435056 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99950 -10.04533 2 C 1 S Val( 2S) 1.10953 -0.25256 3 C 1 S Ryd( 3S) 0.00035 1.22162 4 C 1 S Ryd( 4S) 0.00001 4.34273 5 C 1 px Val( 2p) 1.24228 -0.06943 6 C 1 px Ryd( 3p) 0.00095 0.62572 7 C 1 py Val( 2p) 1.24156 -0.06940 8 C 1 py Ryd( 3p) 0.00095 0.62536 9 C 1 pz Val( 2p) 1.08839 -0.06206 10 C 1 pz Ryd( 3p) 0.00068 0.54889 11 C 1 dxy Ryd( 3d) 0.00060 2.39292 12 C 1 dxz Ryd( 3d) 0.00050 2.18120 13 C 1 dyz Ryd( 3d) 0.00061 2.24168 14 C 1 dx2y2 Ryd( 3d) 0.00049 2.32956 15 C 1 dz2 Ryd( 3d) 0.00059 2.35773 16 C 2 S Cor( 1S) 1.99950 -10.04533 17 C 2 S Val( 2S) 1.10953 -0.25256 18 C 2 S Ryd( 3S) 0.00035 1.22162 19 C 2 S Ryd( 4S) 0.00001 4.34273 20 C 2 px Val( 2p) 1.24228 -0.06943 21 C 2 px Ryd( 3p) 0.00095 0.62572 22 C 2 py Val( 2p) 1.24156 -0.06940 23 C 2 py Ryd( 3p) 0.00095 0.62536 24 C 2 pz Val( 2p) 1.08839 -0.06206 25 C 2 pz Ryd( 3p) 0.00068 0.54889 26 C 2 dxy Ryd( 3d) 0.00060 2.39291 27 C 2 dxz Ryd( 3d) 0.00050 2.18120 28 C 2 dyz Ryd( 3d) 0.00061 2.24168 29 C 2 dx2y2 Ryd( 3d) 0.00049 2.32956 30 C 2 dz2 Ryd( 3d) 0.00059 2.35773 31 H 3 S Val( 1S) 0.76955 0.09322 32 H 3 S Ryd( 2S) 0.00093 0.65410 33 H 3 px Ryd( 2p) 0.00028 2.85248 34 H 3 py Ryd( 2p) 0.00012 2.40708 35 H 3 pz Ryd( 2p) 0.00012 2.38448 36 H 4 S Val( 1S) 0.76955 0.09322 37 H 4 S Ryd( 2S) 0.00093 0.65410 38 H 4 px Ryd( 2p) 0.00009 2.34202 39 H 4 py Ryd( 2p) 0.00029 2.87396 40 H 4 pz Ryd( 2p) 0.00013 2.42806 41 H 5 S Val( 1S) 0.76955 0.09322 42 H 5 S Ryd( 2S) 0.00093 0.65410 43 H 5 px Ryd( 2p) 0.00022 2.68088 44 H 5 py Ryd( 2p) 0.00019 2.59110 45 H 5 pz Ryd( 2p) 0.00011 2.37206 46 H 6 S Val( 1S) 0.76955 0.09322 47 H 6 S Ryd( 2S) 0.00093 0.65410 48 H 6 px Ryd( 2p) 0.00028 2.85249 49 H 6 py Ryd( 2p) 0.00012 2.40707 50 H 6 pz Ryd( 2p) 0.00012 2.38448 51 H 7 S Val( 1S) 0.76955 0.09321 52 H 7 S Ryd( 2S) 0.00093 0.65410 53 H 7 px Ryd( 2p) 0.00022 2.68086 54 H 7 py Ryd( 2p) 0.00019 2.59112 55 H 7 pz Ryd( 2p) 0.00011 2.37206 56 H 8 S Val( 1S) 0.76955 0.09322 57 H 8 S Ryd( 2S) 0.00093 0.65410 58 H 8 px Ryd( 2p) 0.00009 2.34203 59 H 8 py Ryd( 2p) 0.00029 2.87396 60 H 8 pz Ryd( 2p) 0.00013 2.42806 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.68698 1.99950 4.68176 0.00572 6.68698 C 2 -0.68698 1.99950 4.68176 0.00572 6.68698 H 3 0.22899 0.00000 0.76955 0.00145 0.77101 H 4 0.22899 0.00000 0.76955 0.00145 0.77101 H 5 0.22899 0.00000 0.76955 0.00145 0.77101 H 6 0.22899 0.00000 0.76955 0.00145 0.77101 H 7 0.22899 0.00000 0.76955 0.00145 0.77101 H 8 0.22899 0.00000 0.76955 0.00145 0.77101 ======================================================================= * Total * 0.00000 3.99900 13.98083 0.02017 18.00000 Natural Population -------------------------------------------------------- Core 3.99900 ( 99.9751% of 4) Valence 13.98083 ( 99.8631% of 14) Natural Minimal Basis 17.97983 ( 99.8880% of 18) Natural Rydberg Basis 0.02017 ( 0.1120% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.11)2p( 3.57) C 2 [core]2S( 1.11)2p( 3.57) H 3 1S( 0.77) H 4 1S( 0.77) H 5 1S( 0.77) H 6 1S( 0.77) H 7 1S( 0.77) H 8 1S( 0.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.94351 0.05649 2 7 0 0 0 0 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99900 ( 99.975% of 4) Valence Lewis 13.94450 ( 99.604% of 14) ================== ============================ Total Lewis 17.94351 ( 99.686% of 18) ----------------------------------------------------- Valence non-Lewis 0.04451 ( 0.247% of 18) Rydberg non-Lewis 0.01198 ( 0.067% of 18) ================== ============================ Total non-Lewis 0.05649 ( 0.314% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99735) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 28.12%)p 2.56( 71.84%)d 0.00( 0.04%) -0.0002 -0.5301 0.0142 -0.0010 0.0040 0.0001 -0.0580 -0.0008 -0.8455 -0.0111 0.0000 0.0002 -0.0023 0.0001 -0.0196 ( 50.00%) 0.7071* C 2 s( 28.12%)p 2.56( 71.84%)d 0.00( 0.04%) -0.0002 -0.5301 0.0142 -0.0010 -0.0040 -0.0001 0.0580 0.0008 0.8455 0.0111 0.0000 0.0002 -0.0023 0.0001 -0.0196 2. (1.99119) BD ( 1) C 1 - H 3 ( 61.56%) 0.7846* C 1 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 0.4895 0.0041 -0.0003 -0.7647 0.0072 -0.3019 0.0020 -0.2894 -0.0091 0.0118 0.0118 0.0047 0.0126 -0.0074 ( 38.44%) 0.6200* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0009 0.0181 0.0072 0.0076 3. (1.99119) BD ( 1) C 1 - H 4 ( 61.56%) 0.7846* C 1 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 0.4895 0.0041 -0.0003 0.1408 -0.0013 0.7814 -0.0081 -0.3595 -0.0085 0.0056 -0.0027 -0.0149 -0.0150 -0.0053 ( 38.44%) 0.6200* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0009 -0.0033 -0.0185 0.0093 4. (1.99119) BD ( 1) C 1 - H 5 ( 61.56%) 0.7846* C 1 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 0.4895 0.0041 -0.0003 0.6282 -0.0058 -0.5423 0.0042 -0.2664 -0.0093 -0.0174 -0.0090 0.0077 0.0025 -0.0080 ( 38.44%) 0.6200* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0009 -0.0149 0.0129 0.0071 5. (1.99119) BD ( 1) C 2 - H 6 ( 61.56%) 0.7846* C 2 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 0.4895 0.0041 -0.0003 0.7647 -0.0072 0.3019 -0.0020 0.2894 0.0091 0.0118 0.0118 0.0047 0.0126 -0.0074 ( 38.44%) 0.6200* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0009 -0.0181 -0.0072 -0.0076 6. (1.99119) BD ( 1) C 2 - H 7 ( 61.56%) 0.7846* C 2 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 0.4895 0.0041 -0.0003 -0.6282 0.0058 0.5423 -0.0042 0.2664 0.0093 -0.0174 -0.0090 0.0077 0.0025 -0.0080 ( 38.44%) 0.6200* H 7 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0009 0.0149 -0.0129 -0.0071 7. (1.99119) BD ( 1) C 2 - H 8 ( 61.56%) 0.7846* C 2 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 0.4895 0.0041 -0.0003 -0.1408 0.0013 -0.7814 0.0081 0.3595 0.0085 0.0056 -0.0027 -0.0149 -0.0150 -0.0053 ( 38.44%) 0.6200* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0009 0.0033 0.0185 -0.0093 8. (1.99950) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99950) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00115) RY*( 1) C 1 s( 0.00%)p 1.00( 76.19%)d 0.31( 23.81%) 0.0000 0.0000 0.0000 0.0000 0.0185 0.8726 0.0000 -0.0017 0.0001 0.0042 0.1442 0.4622 0.0041 0.0608 0.0036 11. (0.00115) RY*( 2) C 1 s( 0.00%)p 1.00( 76.19%)d 0.31( 23.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0020 0.0184 0.8706 -0.0013 -0.0597 -0.0651 0.0061 0.4736 0.0798 -0.0561 12. (0.00027) RY*( 3) C 1 s( 2.43%)p40.16( 97.41%)d 0.07( 0.16%) 0.0000 0.0071 -0.0814 0.1326 0.0001 -0.0047 -0.0014 0.0676 -0.0198 0.9844 0.0000 -0.0003 0.0048 -0.0002 0.0401 13. (0.00008) RY*( 4) C 1 s( 95.18%)p 0.00( 0.25%)d 0.05( 4.57%) 14. (0.00000) RY*( 5) C 1 s( 97.71%)p 0.02( 2.28%)d 0.00( 0.00%) 15. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00( 3.02%)d32.06( 96.98%) 16. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 20.90%)d 3.78( 79.10%) 17. (0.00000) RY*( 8) C 1 s( 0.05%)p99.99( 22.80%)d99.99( 77.16%) 18. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 0.81%)d99.99( 99.19%) 19. (0.00000) RY*(10) C 1 s( 4.62%)p 0.08( 0.36%)d20.59( 95.02%) 20. (0.00115) RY*( 1) C 2 s( 0.00%)p 1.00( 76.19%)d 0.31( 23.81%) 0.0000 0.0000 0.0000 0.0000 0.0185 0.8726 0.0000 -0.0017 0.0001 0.0042 -0.1442 -0.4622 -0.0041 -0.0608 -0.0036 21. (0.00115) RY*( 2) C 2 s( 0.00%)p 1.00( 76.19%)d 0.31( 23.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0020 0.0184 0.8706 -0.0013 -0.0597 0.0651 -0.0061 -0.4736 -0.0798 0.0561 22. (0.00027) RY*( 3) C 2 s( 2.43%)p40.16( 97.41%)d 0.07( 0.16%) 0.0000 0.0071 -0.0814 0.1326 -0.0001 0.0047 0.0014 -0.0676 0.0198 -0.9844 0.0000 -0.0003 0.0048 -0.0002 0.0401 23. (0.00008) RY*( 4) C 2 s( 95.18%)p 0.00( 0.25%)d 0.05( 4.57%) 24. (0.00000) RY*( 5) C 2 s( 97.71%)p 0.02( 2.28%)d 0.00( 0.00%) 25. (0.00000) RY*( 6) C 2 s( 0.00%)p 1.00( 3.02%)d32.06( 96.98%) 26. (0.00000) RY*( 7) C 2 s( 0.00%)p 1.00( 20.90%)d 3.78( 79.10%) 27. (0.00000) RY*( 8) C 2 s( 0.05%)p99.99( 22.80%)d99.99( 77.16%) 28. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 0.81%)d99.99( 99.19%) 29. (0.00000) RY*(10) C 2 s( 4.62%)p 0.08( 0.36%)d20.59( 95.02%) 30. (0.00095) RY*( 1) H 3 s( 98.66%)p 0.01( 1.34%) -0.0011 0.9933 -0.0306 -0.0034 0.1117 31. (0.00009) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 32. (0.00007) RY*( 3) H 3 s( 1.33%)p74.16( 98.67%) 33. (0.00001) RY*( 4) H 3 s( 0.06%)p99.99( 99.94%) 34. (0.00095) RY*( 1) H 4 s( 98.66%)p 0.01( 1.34%) -0.0011 0.9933 0.0050 0.0392 0.1089 35. (0.00009) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 36. (0.00007) RY*( 3) H 4 s( 1.33%)p74.16( 98.67%) 37. (0.00001) RY*( 4) H 4 s( 0.06%)p99.99( 99.94%) 38. (0.00095) RY*( 1) H 5 s( 98.66%)p 0.01( 1.34%) -0.0011 0.9933 0.0241 -0.0129 0.1126 39. (0.00009) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 40. (0.00007) RY*( 3) H 5 s( 1.33%)p74.16( 98.67%) 41. (0.00001) RY*( 4) H 5 s( 0.06%)p99.99( 99.94%) 42. (0.00095) RY*( 1) H 6 s( 98.66%)p 0.01( 1.34%) -0.0011 0.9933 0.0306 0.0034 -0.1117 43. (0.00009) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 44. (0.00007) RY*( 3) H 6 s( 1.33%)p74.16( 98.67%) 45. (0.00001) RY*( 4) H 6 s( 0.06%)p99.99( 99.94%) 46. (0.00095) RY*( 1) H 7 s( 98.66%)p 0.01( 1.34%) -0.0011 0.9933 -0.0241 0.0129 -0.1126 47. (0.00009) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 48. (0.00007) RY*( 3) H 7 s( 1.33%)p74.16( 98.67%) 49. (0.00001) RY*( 4) H 7 s( 0.06%)p99.99( 99.94%) 50. (0.00095) RY*( 1) H 8 s( 98.66%)p 0.01( 1.34%) -0.0011 0.9933 -0.0050 -0.0392 -0.1089 51. (0.00009) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 52. (0.00007) RY*( 3) H 8 s( 1.33%)p74.16( 98.67%) 53. (0.00001) RY*( 4) H 8 s( 0.06%)p99.99( 99.94%) 54. (0.00152) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 28.12%)p 2.56( 71.84%)d 0.00( 0.04%) -0.0002 -0.5301 0.0142 -0.0010 0.0040 0.0001 -0.0580 -0.0008 -0.8455 -0.0111 0.0000 0.0002 -0.0023 0.0001 -0.0196 ( 50.00%) -0.7071* C 2 s( 28.12%)p 2.56( 71.84%)d 0.00( 0.04%) -0.0002 -0.5301 0.0142 -0.0010 -0.0040 -0.0001 0.0580 0.0008 0.8455 0.0111 0.0000 0.0002 -0.0023 0.0001 -0.0196 55. (0.00717) BD*( 1) C 1 - H 3 ( 38.44%) 0.6200* C 1 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 -0.4895 -0.0041 0.0003 0.7647 -0.0072 0.3019 -0.0020 0.2894 0.0091 -0.0118 -0.0118 -0.0047 -0.0126 0.0074 ( 61.56%) -0.7846* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0009 -0.0181 -0.0072 -0.0076 56. (0.00717) BD*( 1) C 1 - H 4 ( 38.44%) 0.6200* C 1 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 -0.4895 -0.0041 0.0003 -0.1408 0.0013 -0.7814 0.0081 0.3595 0.0085 -0.0056 0.0027 0.0149 0.0150 0.0053 ( 61.56%) -0.7846* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0009 0.0033 0.0185 -0.0093 57. (0.00717) BD*( 1) C 1 - H 5 ( 38.44%) 0.6200* C 1 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 -0.4895 -0.0041 0.0003 -0.6282 0.0058 0.5423 -0.0042 0.2664 0.0093 0.0174 0.0090 -0.0077 -0.0025 0.0080 ( 61.56%) -0.7846* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0009 0.0149 -0.0129 -0.0071 58. (0.00717) BD*( 1) C 2 - H 6 ( 38.44%) 0.6200* C 2 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 -0.4895 -0.0041 0.0003 -0.7647 0.0072 -0.3019 0.0020 -0.2894 -0.0091 -0.0118 -0.0118 -0.0047 -0.0126 0.0074 ( 61.56%) -0.7846* H 6 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0009 0.0181 0.0072 0.0076 59. (0.00717) BD*( 1) C 2 - H 7 ( 38.44%) 0.6200* C 2 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 -0.4895 -0.0041 0.0003 0.6282 -0.0058 -0.5423 0.0042 -0.2664 -0.0093 0.0174 0.0090 -0.0077 -0.0025 0.0080 ( 61.56%) -0.7846* H 7 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0009 -0.0149 0.0129 0.0071 60. (0.00717) BD*( 1) C 2 - H 8 ( 38.44%) 0.6200* C 2 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 -0.4895 -0.0041 0.0003 0.1408 -0.0013 0.7814 -0.0081 -0.3595 -0.0085 -0.0056 0.0027 0.0149 0.0150 0.0053 ( 61.56%) -0.7846* H 8 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0009 -0.0033 -0.0185 0.0093 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 2. BD ( 1) C 1 - H 3 / 20. RY*( 1) C 2 0.53 1.53 0.026 2. BD ( 1) C 1 - H 3 / 58. BD*( 1) C 2 - H 6 2.72 0.95 0.045 3. BD ( 1) C 1 - H 4 / 21. RY*( 2) C 2 0.59 1.53 0.027 3. BD ( 1) C 1 - H 4 / 60. BD*( 1) C 2 - H 8 2.72 0.95 0.045 4. BD ( 1) C 1 - H 5 / 59. BD*( 1) C 2 - H 7 2.72 0.95 0.045 5. BD ( 1) C 2 - H 6 / 10. RY*( 1) C 1 0.53 1.53 0.026 5. BD ( 1) C 2 - H 6 / 55. BD*( 1) C 1 - H 3 2.72 0.95 0.045 6. BD ( 1) C 2 - H 7 / 57. BD*( 1) C 1 - H 5 2.72 0.95 0.045 7. BD ( 1) C 2 - H 8 / 11. RY*( 2) C 1 0.59 1.53 0.027 7. BD ( 1) C 2 - H 8 / 56. BD*( 1) C 1 - H 4 2.72 0.95 0.045 8. CR ( 1) C 1 / 22. RY*( 3) C 2 1.25 10.66 0.103 9. CR ( 1) C 2 / 12. RY*( 3) C 1 1.25 10.66 0.103 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H6) 1. BD ( 1) C 1 - C 2 1.99735 -0.58348 2. BD ( 1) C 1 - H 3 1.99119 -0.48352 58(v),20(v) 3. BD ( 1) C 1 - H 4 1.99119 -0.48352 60(v),21(v) 4. BD ( 1) C 1 - H 5 1.99119 -0.48352 59(v) 5. BD ( 1) C 2 - H 6 1.99119 -0.48352 55(v),10(v) 6. BD ( 1) C 2 - H 7 1.99119 -0.48352 57(v) 7. BD ( 1) C 2 - H 8 1.99119 -0.48352 56(v),11(v) 8. CR ( 1) C 1 1.99950 -10.04513 22(v) 9. CR ( 1) C 2 1.99950 -10.04513 12(v) 10. RY*( 1) C 1 0.00115 1.04687 11. RY*( 2) C 1 0.00115 1.04687 12. RY*( 3) C 1 0.00027 0.61902 13. RY*( 4) C 1 0.00008 1.49826 14. RY*( 5) C 1 0.00000 4.01846 15. RY*( 6) C 1 0.00000 2.30839 16. RY*( 7) C 1 0.00000 1.83784 17. RY*( 8) C 1 0.00000 1.87238 18. RY*( 9) C 1 0.00000 2.27732 19. RY*( 10) C 1 0.00000 2.32275 20. RY*( 1) C 2 0.00115 1.04687 21. RY*( 2) C 2 0.00115 1.04687 22. RY*( 3) C 2 0.00027 0.61902 23. RY*( 4) C 2 0.00008 1.49826 24. RY*( 5) C 2 0.00000 4.01846 25. RY*( 6) C 2 0.00000 2.30839 26. RY*( 7) C 2 0.00000 1.83784 27. RY*( 8) C 2 0.00000 1.87238 28. RY*( 9) C 2 0.00000 2.27732 29. RY*( 10) C 2 0.00000 2.32275 30. RY*( 1) H 3 0.00095 0.67822 31. RY*( 2) H 3 0.00009 2.32407 32. RY*( 3) H 3 0.00007 2.27972 33. RY*( 4) H 3 0.00001 3.01142 34. RY*( 1) H 4 0.00095 0.67822 35. RY*( 2) H 4 0.00009 2.32407 36. RY*( 3) H 4 0.00007 2.27972 37. RY*( 4) H 4 0.00001 3.01142 38. RY*( 1) H 5 0.00095 0.67822 39. RY*( 2) H 5 0.00009 2.32407 40. RY*( 3) H 5 0.00007 2.27972 41. RY*( 4) H 5 0.00001 3.01142 42. RY*( 1) H 6 0.00095 0.67822 43. RY*( 2) H 6 0.00009 2.32407 44. RY*( 3) H 6 0.00007 2.27972 45. RY*( 4) H 6 0.00001 3.01142 46. RY*( 1) H 7 0.00095 0.67822 47. RY*( 2) H 7 0.00009 2.32407 48. RY*( 3) H 7 0.00007 2.27972 49. RY*( 4) H 7 0.00001 3.01142 50. RY*( 1) H 8 0.00095 0.67822 51. RY*( 2) H 8 0.00009 2.32407 52. RY*( 3) H 8 0.00007 2.27972 53. RY*( 4) H 8 0.00001 3.01142 54. BD*( 1) C 1 - C 2 0.00152 0.39962 55. BD*( 1) C 1 - H 3 0.00717 0.46729 56. BD*( 1) C 1 - H 4 0.00717 0.46729 57. BD*( 1) C 1 - H 5 0.00717 0.46729 58. BD*( 1) C 2 - H 6 0.00717 0.46729 59. BD*( 1) C 2 - H 7 0.00717 0.46729 60. BD*( 1) C 2 - H 8 0.00717 0.46729 ------------------------------- Total Lewis 17.94351 ( 99.6861%) Valence non-Lewis 0.04451 ( 0.2473%) Rydberg non-Lewis 0.01198 ( 0.0666%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-262|SP|RB3LYP|6-31G(d,p)|C2H6|MH4412|04-Mar -2015|0||# b3lyp/6-31g(d,p) pop=nbo geom=connectivity integral=grid=ul trafine||ethane opt||0,1|C,0,-0.764775,-0.000001,0.|C,0,0.764775,0.000 001,0.|H,0,-1.164179,0.285018,-0.979021|H,0,-1.16417,-0.99037,0.242678 |H,0,-1.164178,0.705347,0.736345|H,0,1.164178,-0.284994,0.979029|H,0,1 .164179,-0.705366,-0.736327|H,0,1.164171,0.990364,-0.242701||Version=E M64W-G09RevD.01|State=1-A|HF=-79.8387414|RMSD=9.700e-010|Dipole=-0.000 0002,0.,0.0000003|Quadrupole=-0.2237712,0.1118913,0.1118799,-0.0000094 ,0.0000041,-0.0000022|PG=C01 [X(C2H6)]||@ LET US REMEMBER, PLEASE, THAT THE SEARCH FOR THE CONSTITUTION OF THE WORLD IS ONE OF THE GREATEST AND NOBLEST PROBLEMS PRESENTED BY NATURE. -- GALILEO Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 04 11:32:33 2015.