Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2248. 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 03-Mar-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mwt12\Inorganic Computational\mwt_ethane_NBO.chk Default route: MaxDisk=10GB --------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity --------------------------------------------------- 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=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; --------------------- Ethane NBO 6-31G (dp) --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.76498 0. 0. C 0.76498 0. 0. H -1.16423 1.00594 -0.1669 H -1.16423 -0.64751 -0.78772 H -1.16423 -0.35843 0.95462 H 1.16423 -1.00594 0.16691 H 1.16423 0.35842 -0.95462 H 1.16423 0.64752 0.78771 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.764981 0.000000 0.000000 2 6 0 0.764981 0.000000 0.000000 3 1 0 -1.164234 1.005939 -0.166896 4 1 0 -1.164232 -0.647508 -0.787720 5 1 0 -1.164229 -0.358434 0.954618 6 1 0 1.164232 -1.005937 0.166911 7 1 0 1.164230 0.358419 -0.954623 8 1 0 1.164233 0.647519 0.787710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529962 0.000000 3 H 1.095067 2.182118 0.000000 4 H 1.095067 2.182116 1.766157 0.000000 5 H 1.095066 2.182114 1.766157 1.766155 0.000000 6 H 2.182117 1.095067 3.095292 2.541955 2.541943 7 H 2.182115 1.095066 2.541957 2.541945 3.095287 8 H 2.182117 1.095067 2.541947 3.095291 2.541955 6 7 8 6 H 0.000000 7 H 1.766156 0.000000 8 H 1.766157 1.766155 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 -0.000001 -0.001056 -0.764980 2 6 0 0.000002 0.001056 0.764980 3 1 0 0.168282 1.004100 -1.165622 4 1 0 0.786823 -0.650201 -1.163337 5 1 0 -0.955114 -0.358723 -1.163733 6 1 0 -0.168297 -1.004098 1.165620 7 1 0 0.955119 0.358708 1.163735 8 1 0 -0.786813 0.650212 1.163338 --------------------------------------------------------------------- Rotational constants (GHZ): 80.3792254 19.9088321 19.9088264 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 42.1379989340 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= 8.19D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=2587035. 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) = -79.8387413122 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -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 -- -10.17260 -10.17239 -0.74770 -0.61194 -0.42944 Alpha occ. eigenvalues -- -0.42944 -0.36316 -0.33916 -0.33916 Alpha virt. eigenvalues -- 0.10500 0.15616 0.16393 0.16393 0.19009 Alpha virt. eigenvalues -- 0.19009 0.24209 0.50799 0.53951 0.53951 Alpha virt. eigenvalues -- 0.61917 0.61917 0.66620 0.86644 0.86644 Alpha virt. eigenvalues -- 0.88170 0.89484 0.89484 0.95365 1.06487 Alpha virt. eigenvalues -- 1.32783 1.32783 1.44069 1.67847 1.67847 Alpha virt. eigenvalues -- 1.86117 2.05746 2.05791 2.06526 2.06526 Alpha virt. eigenvalues -- 2.08747 2.08747 2.26643 2.26643 2.33841 Alpha virt. eigenvalues -- 2.47977 2.47977 2.69012 2.77428 2.79954 Alpha virt. eigenvalues -- 2.79954 2.90631 2.90631 3.14663 3.23755 Alpha virt. eigenvalues -- 3.39694 3.39694 3.52136 3.52136 4.32118 Alpha virt. eigenvalues -- 4.57968 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.17260 -10.17239 -0.74770 -0.61194 -0.42944 1 1 C 1S 0.70203 -0.70221 -0.14919 -0.13002 0.00000 2 2S 0.03495 -0.03526 0.28617 0.25951 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.28479 4 2PY 0.00000 0.00000 0.00008 -0.00018 0.13883 5 2PZ -0.00016 -0.00005 0.05878 -0.12752 -0.00019 6 3S -0.00874 0.01486 0.23304 0.25231 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.12300 8 3PY 0.00000 0.00000 0.00001 -0.00005 0.05996 9 3PZ 0.00085 0.00220 0.00996 -0.03677 -0.00009 10 4XX -0.00640 0.00617 -0.00937 -0.00191 -0.00772 11 4YY -0.00640 0.00617 -0.00937 -0.00190 0.00772 12 4ZZ -0.00676 0.00611 0.00263 -0.01724 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.00636 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00084 15 4YZ 0.00000 0.00000 0.00002 -0.00002 -0.00042 16 2 C 1S 0.70203 0.70221 -0.14919 0.13002 0.00000 17 2S 0.03495 0.03526 0.28617 -0.25951 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.28479 19 2PY 0.00000 0.00000 -0.00008 -0.00018 0.13883 20 2PZ 0.00016 -0.00005 -0.05878 -0.12752 -0.00019 21 3S -0.00874 -0.01486 0.23304 -0.25231 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.12300 23 3PY 0.00000 0.00000 -0.00001 -0.00005 0.05996 24 3PZ -0.00085 0.00220 -0.00996 -0.03677 -0.00009 25 4XX -0.00640 -0.00617 -0.00937 0.00191 0.00772 26 4YY -0.00640 -0.00617 -0.00937 0.00190 -0.00772 27 4ZZ -0.00676 -0.00611 0.00263 0.01724 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00636 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00084 30 4YZ 0.00000 0.00000 0.00002 0.00002 0.00042 31 3 H 1S -0.00020 -0.00001 0.08774 0.11978 0.10351 32 2S 0.00191 -0.00179 0.02270 0.05165 0.08382 33 3PX 0.00002 -0.00003 -0.00136 -0.00156 0.00439 34 3PY 0.00011 -0.00017 -0.00812 -0.00933 -0.00289 35 3PZ 0.00000 0.00004 0.00392 0.00186 0.00282 36 4 H 1S -0.00020 -0.00001 0.08774 0.11978 0.07398 37 2S 0.00191 -0.00179 0.02270 0.05165 0.05990 38 3PX 0.00009 -0.00013 -0.00635 -0.00730 0.00224 39 3PY -0.00007 0.00011 0.00524 0.00602 0.00511 40 3PZ 0.00000 0.00004 0.00390 0.00184 0.00201 41 5 H 1S -0.00020 -0.00001 0.08774 0.11978 -0.17749 42 2S 0.00191 -0.00179 0.02270 0.05165 -0.14373 43 3PX -0.00010 0.00016 0.00771 0.00886 -0.00361 44 3PY -0.00004 0.00006 0.00289 0.00332 -0.00076 45 3PZ 0.00000 0.00004 0.00390 0.00184 -0.00483 46 6 H 1S -0.00020 0.00001 0.08774 -0.11978 -0.10351 47 2S 0.00191 0.00179 0.02270 -0.05165 -0.08382 48 3PX -0.00002 -0.00003 0.00136 -0.00156 0.00439 49 3PY -0.00011 -0.00017 0.00812 -0.00933 -0.00289 50 3PZ 0.00000 0.00004 -0.00392 0.00186 0.00282 51 7 H 1S -0.00020 0.00001 0.08774 -0.11978 0.17749 52 2S 0.00191 0.00179 0.02270 -0.05165 0.14373 53 3PX 0.00010 0.00016 -0.00771 0.00886 -0.00361 54 3PY 0.00004 0.00006 -0.00289 0.00332 -0.00075 55 3PZ 0.00000 0.00004 -0.00390 0.00184 -0.00483 56 8 H 1S -0.00020 0.00001 0.08774 -0.11978 -0.07397 57 2S 0.00191 0.00179 0.02270 -0.05165 -0.05990 58 3PX -0.00009 -0.00013 0.00635 -0.00730 0.00224 59 3PY 0.00007 0.00011 -0.00524 0.00602 0.00511 60 3PZ 0.00000 0.00004 -0.00390 0.00184 0.00201 6 7 8 9 10 O O O O V Eigenvalues -- -0.42944 -0.36316 -0.33916 -0.33916 0.10500 1 1 C 1S 0.00000 -0.01815 0.00000 0.00000 -0.09866 2 2S 0.00000 0.04230 0.00000 0.00000 0.12470 3 2PX -0.13883 -0.00001 0.01573 0.31236 0.00000 4 2PY 0.28479 0.00056 0.31236 -0.01573 -0.00018 5 2PZ -0.00039 0.41137 -0.00042 0.00003 -0.12527 6 3S 0.00000 0.05804 0.00000 0.00000 1.58849 7 3PX -0.05996 0.00000 0.00706 0.14022 0.00001 8 3PY 0.12300 0.00026 0.14022 -0.00706 -0.00068 9 3PZ -0.00017 0.18565 -0.00019 0.00001 -0.49081 10 4XX -0.00551 -0.01018 -0.01209 -0.00580 -0.01366 11 4YY 0.00551 -0.01018 0.01205 0.00580 -0.01366 12 4ZZ 0.00000 0.01350 0.00005 0.00000 0.00061 13 4XY 0.00892 0.00000 0.00669 -0.01399 0.00000 14 4XZ 0.00040 0.00000 -0.00100 -0.01968 0.00000 15 4YZ -0.00086 0.00004 -0.01972 0.00098 0.00002 16 2 C 1S 0.00000 -0.01815 0.00000 0.00000 -0.09866 17 2S 0.00000 0.04230 0.00000 0.00000 0.12470 18 2PX -0.13883 0.00001 -0.01573 -0.31236 0.00000 19 2PY 0.28479 -0.00056 -0.31236 0.01572 0.00017 20 2PZ -0.00039 -0.41137 0.00042 -0.00003 0.12527 21 3S 0.00000 0.05804 0.00000 0.00000 1.58849 22 3PX -0.05996 0.00000 -0.00706 -0.14022 -0.00001 23 3PY 0.12300 -0.00025 -0.14022 0.00706 0.00068 24 3PZ -0.00017 -0.18565 0.00019 -0.00001 0.49081 25 4XX 0.00551 -0.01018 -0.01209 -0.00580 -0.01366 26 4YY -0.00551 -0.01018 0.01205 0.00580 -0.01366 27 4ZZ 0.00000 0.01350 0.00005 0.00000 0.00061 28 4XY -0.00892 0.00000 0.00670 -0.01399 0.00000 29 4XZ -0.00040 0.00000 -0.00100 -0.01968 0.00000 30 4YZ 0.00086 0.00004 -0.01972 0.00098 0.00002 31 3 H 1S 0.14518 -0.08230 0.21526 0.02497 -0.01231 32 2S 0.11757 -0.08277 0.21912 0.02542 -0.78173 33 3PX -0.00387 0.00068 -0.00133 0.00617 -0.00063 34 3PY -0.00237 0.00405 -0.00352 -0.00147 -0.00378 35 3PZ 0.00395 0.00612 0.00270 0.00032 -0.00301 36 4 H 1S -0.16224 -0.08229 -0.12926 0.17394 -0.01231 37 2S -0.13138 -0.08276 -0.13158 0.17706 -0.78174 38 3PX 0.00413 0.00316 0.00496 0.00011 -0.00296 39 3PY -0.00024 -0.00260 0.00253 0.00483 0.00243 40 3PZ -0.00441 0.00613 -0.00162 0.00217 -0.00302 41 5 H 1S 0.01705 -0.08229 -0.08601 -0.19891 -0.01231 42 2S 0.01381 -0.08275 -0.08755 -0.20248 -0.78172 43 3PX -0.00173 -0.00384 -0.00343 -0.00231 0.00359 44 3PY 0.00563 -0.00143 0.00496 -0.00356 0.00134 45 3PZ 0.00046 0.00613 -0.00108 -0.00249 -0.00302 46 6 H 1S -0.14518 -0.08230 0.21526 0.02497 -0.01231 47 2S -0.11756 -0.08277 0.21912 0.02542 -0.78173 48 3PX -0.00387 -0.00068 0.00133 -0.00617 0.00063 49 3PY -0.00237 -0.00405 0.00352 0.00147 0.00378 50 3PZ 0.00395 -0.00612 -0.00270 -0.00032 0.00301 51 7 H 1S -0.01706 -0.08229 -0.08600 -0.19892 -0.01231 52 2S -0.01381 -0.08275 -0.08755 -0.20249 -0.78172 53 3PX -0.00173 0.00384 0.00343 0.00231 -0.00359 54 3PY 0.00563 0.00143 -0.00496 0.00356 -0.00134 55 3PZ 0.00046 -0.00613 0.00108 0.00249 0.00302 56 8 H 1S 0.16224 -0.08229 -0.12926 0.17394 -0.01231 57 2S 0.13138 -0.08276 -0.13158 0.17706 -0.78174 58 3PX 0.00413 -0.00316 -0.00496 -0.00011 0.00296 59 3PY -0.00024 0.00260 -0.00253 -0.00483 -0.00243 60 3PZ -0.00441 -0.00613 0.00162 -0.00217 0.00302 11 12 13 14 15 V V V V V Eigenvalues -- 0.15616 0.16393 0.16393 0.19009 0.19009 1 1 C 1S -0.13185 0.00001 0.00001 0.00000 0.00000 2 2S 0.12596 -0.00001 -0.00001 0.00000 0.00000 3 2PX 0.00004 0.15179 0.24886 -0.24027 -0.13167 4 2PY -0.00005 -0.24886 0.15179 0.13167 -0.24027 5 2PZ -0.03011 0.00035 -0.00021 -0.00018 0.00033 6 3S 2.30239 -0.00017 -0.00024 0.00001 0.00001 7 3PX 0.00010 0.39611 0.64949 -1.10617 -0.60616 8 3PY 0.00034 -0.64949 0.39611 0.60616 -1.10618 9 3PZ 0.24956 0.00087 -0.00059 -0.00084 0.00153 10 4XX -0.01087 -0.00329 0.00567 0.00005 -0.01212 11 4YY -0.01087 0.00325 -0.00564 -0.00006 0.01215 12 4ZZ -0.01816 0.00005 -0.00003 0.00001 -0.00002 13 4XY 0.00000 0.00656 0.00382 -0.01399 -0.00005 14 4XZ 0.00000 0.01116 0.01830 0.00956 0.00523 15 4YZ -0.00001 -0.01831 0.01118 -0.00522 0.00952 16 2 C 1S 0.13185 -0.00001 -0.00001 0.00000 0.00000 17 2S -0.12596 0.00001 0.00001 0.00000 0.00000 18 2PX 0.00004 0.15180 0.24886 0.24028 0.13165 19 2PY -0.00005 -0.24886 0.15180 -0.13165 0.24028 20 2PZ -0.03011 0.00034 -0.00021 0.00018 -0.00033 21 3S -2.30239 0.00017 0.00024 0.00001 0.00000 22 3PX 0.00010 0.39618 0.64945 1.10620 0.60612 23 3PY 0.00033 -0.64945 0.39618 -0.60612 1.10620 24 3PZ 0.24956 0.00087 -0.00059 0.00084 -0.00153 25 4XX 0.01087 0.00329 -0.00567 0.00005 -0.01212 26 4YY 0.01087 -0.00325 0.00564 -0.00006 0.01215 27 4ZZ 0.01816 -0.00005 0.00003 0.00001 -0.00002 28 4XY 0.00000 -0.00656 -0.00382 -0.01399 -0.00005 29 4XZ 0.00000 -0.01116 -0.01830 0.00956 0.00523 30 4YZ 0.00001 0.01831 -0.01118 -0.00523 0.00952 31 3 H 1S -0.01582 0.07064 -0.06114 -0.01754 0.05028 32 2S -0.78936 0.89681 -0.77613 -0.44081 1.26416 33 3PX -0.00070 0.00347 0.00360 -0.00957 -0.00309 34 3PY -0.00418 0.00065 -0.00167 0.00114 0.00185 35 3PZ 0.00308 -0.00561 0.00486 -0.00212 0.00607 36 4 H 1S -0.01583 -0.08827 -0.03060 0.05231 -0.00996 37 2S -0.78947 -1.12054 -0.38844 1.31519 -0.25034 38 3PX -0.00327 -0.00224 0.00263 -0.00017 -0.00657 39 3PY 0.00270 -0.00030 0.00403 -0.00232 -0.00756 40 3PZ 0.00307 0.00701 0.00242 0.00632 -0.00119 41 5 H 1S -0.01581 0.01763 0.09175 -0.03478 -0.04033 42 2S -0.78922 0.22390 1.16479 -0.87439 -1.01383 43 3PX 0.00397 0.00145 -0.00183 -0.00186 0.00331 44 3PY 0.00149 -0.00476 0.00033 0.00754 -0.00588 45 3PZ 0.00307 -0.00139 -0.00728 -0.00421 -0.00486 46 6 H 1S 0.01582 -0.07063 0.06114 -0.01753 0.05029 47 2S 0.78936 -0.89675 0.77620 -0.44071 1.26419 48 3PX -0.00070 0.00347 0.00360 0.00957 0.00309 49 3PY -0.00418 0.00065 -0.00167 -0.00114 -0.00185 50 3PZ 0.00308 -0.00561 0.00486 0.00212 -0.00607 51 7 H 1S 0.01581 -0.01764 -0.09175 -0.03478 -0.04032 52 2S 0.78922 -0.22399 -1.16478 -0.87447 -1.01376 53 3PX 0.00397 0.00145 -0.00183 0.00186 -0.00331 54 3PY 0.00149 -0.00476 0.00033 -0.00754 0.00588 55 3PZ 0.00307 -0.00139 -0.00728 0.00421 0.00486 56 8 H 1S 0.01583 0.08827 0.03060 0.05231 -0.00996 57 2S 0.78948 1.12057 0.38834 1.31517 -0.25043 58 3PX -0.00327 -0.00224 0.00263 0.00017 0.00657 59 3PY 0.00270 -0.00030 0.00403 0.00232 0.00756 60 3PZ 0.00307 0.00701 0.00242 -0.00632 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0.00002 54 3PY 0.00000 -0.00001 -0.00004 0.00002 0.00001 55 3PZ -0.00002 -0.00001 0.00001 -0.00001 0.00000 56 8 H 1S -0.00051 -0.00095 0.00259 0.00104 0.00071 57 2S -0.00023 -0.00143 0.00059 0.00025 0.00017 58 3PX -0.00007 -0.00004 0.00002 0.00000 0.00004 59 3PY 0.00000 -0.00003 0.00001 0.00004 0.00000 60 3PZ -0.00003 -0.00001 0.00003 -0.00001 -0.00001 31 32 33 34 35 31 3 H 1S 0.21515 32 2S 0.11657 0.15910 33 3PX 0.00000 0.00000 0.00016 34 3PY 0.00000 0.00000 0.00000 0.00040 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 36 4 H 1S -0.00041 -0.00665 0.00003 0.00007 0.00000 37 2S -0.00665 -0.02013 0.00013 0.00013 0.00000 38 3PX 0.00000 -0.00007 0.00000 0.00000 0.00000 39 3PY 0.00011 0.00033 0.00000 0.00001 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S -0.00041 -0.00665 0.00007 0.00004 0.00000 42 2S -0.00665 -0.02013 0.00026 0.00000 0.00000 43 3PX 0.00002 -0.00005 0.00000 0.00000 0.00000 44 3PY 0.00008 0.00031 0.00000 0.00000 0.00000 45 3PZ 0.00000 0.00000 0.00000 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0.00030 -0.00004 0.00000 43 3PX 0.00009 0.00020 0.00001 0.00000 0.00000 44 3PY 0.00001 0.00006 0.00000 0.00000 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S -0.00001 -0.00054 0.00000 0.00000 0.00000 47 2S -0.00054 -0.00287 -0.00001 0.00000 -0.00002 48 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 51 7 H 1S -0.00001 -0.00054 0.00000 0.00000 0.00000 52 2S -0.00054 -0.00287 0.00000 -0.00001 -0.00002 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 55 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 0.00037 0.00000 0.00000 0.00000 57 2S 0.00037 0.00412 0.00000 0.00000 -0.00001 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 41 42 43 44 45 41 5 H 1S 0.21515 42 2S 0.11657 0.15910 43 3PX 0.00000 0.00000 0.00037 44 3PY 0.00000 0.00000 0.00000 0.00018 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 46 6 H 1S -0.00001 -0.00054 0.00000 0.00000 0.00000 47 2S -0.00054 -0.00287 0.00000 -0.00001 -0.00002 48 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00037 0.00000 0.00000 0.00000 52 2S 0.00037 0.00412 0.00000 0.00000 -0.00001 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 56 8 H 1S -0.00001 -0.00054 0.00000 0.00000 0.00000 57 2S -0.00054 -0.00287 0.00000 -0.00001 -0.00002 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 60 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 46 47 48 49 50 46 6 H 1S 0.21515 47 2S 0.11657 0.15910 48 3PX 0.00000 0.00000 0.00016 49 3PY 0.00000 0.00000 0.00000 0.00040 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 51 7 H 1S -0.00041 -0.00665 0.00007 0.00004 0.00000 52 2S -0.00665 -0.02013 0.00026 0.00000 0.00000 53 3PX 0.00002 -0.00005 0.00000 0.00000 0.00000 54 3PY 0.00008 0.00031 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S -0.00041 -0.00665 0.00003 0.00007 0.00000 57 2S -0.00665 -0.02013 0.00013 0.00013 0.00000 58 3PX 0.00000 -0.00007 0.00000 0.00000 0.00000 59 3PY 0.00011 0.00033 0.00000 0.00001 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 7 H 1S 0.21515 52 2S 0.11657 0.15910 53 3PX 0.00000 0.00000 0.00037 54 3PY 0.00000 0.00000 0.00000 0.00018 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 56 8 H 1S -0.00041 -0.00665 0.00009 0.00001 0.00000 57 2S -0.00665 -0.02013 0.00020 0.00006 0.00000 58 3PX 0.00011 0.00030 0.00001 0.00000 0.00000 59 3PY -0.00001 -0.00004 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 8 H 1S 0.21515 57 2S 0.11657 0.15910 58 3PX 0.00000 0.00000 0.00030 59 3PY 0.00000 0.00000 0.00000 0.00025 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 Gross orbital populations: 1 1 1 C 1S 1.99190 2 2S 0.68455 3 2PX 0.71086 4 2PY 0.71086 5 2PZ 0.68710 6 3S 0.61361 7 3PX 0.33083 8 3PY 0.33084 9 3PZ 0.26153 10 4XX -0.00989 11 4YY -0.00990 12 4ZZ -0.00663 13 4XY 0.00572 14 4XZ 0.00661 15 4YZ 0.00663 16 2 C 1S 1.99190 17 2S 0.68455 18 2PX 0.71086 19 2PY 0.71086 20 2PZ 0.68710 21 3S 0.61361 22 3PX 0.33083 23 3PY 0.33084 24 3PZ 0.26153 25 4XX -0.00989 26 4YY -0.00990 27 4ZZ -0.00663 28 4XY 0.00572 29 4XZ 0.00661 30 4YZ 0.00663 31 3 H 1S 0.53096 32 2S 0.35235 33 3PX 0.00252 34 3PY 0.00642 35 3PZ 0.00288 36 4 H 1S 0.53095 37 2S 0.35235 38 3PX 0.00486 39 3PY 0.00408 40 3PZ 0.00288 41 5 H 1S 0.53095 42 2S 0.35235 43 3PX 0.00603 44 3PY 0.00292 45 3PZ 0.00288 46 6 H 1S 0.53095 47 2S 0.35235 48 3PX 0.00252 49 3PY 0.00642 50 3PZ 0.00288 51 7 H 1S 0.53095 52 2S 0.35235 53 3PX 0.00603 54 3PY 0.00292 55 3PZ 0.00288 56 8 H 1S 0.53095 57 2S 0.35235 58 3PX 0.00486 59 3PY 0.00408 60 3PZ 0.00288 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.871403 0.373964 0.391242 0.391241 0.391241 -0.034819 2 C 0.373964 4.871403 -0.034819 -0.034819 -0.034820 0.391242 3 H 0.391242 -0.034819 0.608110 -0.033115 -0.033115 0.004855 4 H 0.391241 -0.034819 -0.033115 0.608115 -0.033116 -0.004019 5 H 0.391241 -0.034820 -0.033115 -0.033116 0.608113 -0.004019 6 H -0.034819 0.391242 0.004855 -0.004019 -0.004019 0.608110 7 H -0.034820 0.391241 -0.004019 -0.004020 0.004855 -0.033115 8 H -0.034819 0.391241 -0.004019 0.004855 -0.004019 -0.033115 7 8 1 C -0.034820 -0.034819 2 C 0.391241 0.391241 3 H -0.004019 -0.004019 4 H -0.004020 0.004855 5 H 0.004855 -0.004019 6 H -0.033115 -0.033115 7 H 0.608113 -0.033116 8 H -0.033116 0.608115 Mulliken charges: 1 1 C -0.314633 2 C -0.314633 3 H 0.104879 4 H 0.104876 5 H 0.104879 6 H 0.104879 7 H 0.104879 8 H 0.104876 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): = 109.5769 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= -14.7250 YY= -14.7250 ZZ= -15.1770 XY= 0.0000 XZ= 0.0000 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1507 YY= 0.1507 ZZ= -0.3014 XY= 0.0000 XZ= 0.0000 YZ= -0.0006 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= -28.8591 YYYY= -28.8650 ZZZZ= -92.5333 XXXY= 0.0008 XXXZ= 0.5750 YYYX= -0.0024 YYYZ= -1.0988 ZZZX= -0.0001 ZZZY= -0.0483 XXYY= -9.6168 XXZZ= -19.2004 YYZZ= -19.1946 XXYZ= 1.0459 YYXZ= -0.5751 ZZXY= 0.0016 N-N= 4.213799893395D+01 E-N=-2.681100360533D+02 KE= 7.898722162357D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.172599 15.880871 2 O -10.172387 15.886335 3 O -0.747696 1.324849 4 O -0.611943 1.291272 5 O -0.429441 0.905509 6 O -0.429441 0.905509 7 O -0.363157 1.217447 8 O -0.339162 1.040910 9 O -0.339161 1.040910 10 V 0.104997 0.889082 11 V 0.156164 1.166454 12 V 0.163934 0.899533 13 V 0.163934 0.899533 14 V 0.190088 0.847159 15 V 0.190089 0.847156 16 V 0.242088 1.309752 17 V 0.507990 1.581278 18 V 0.539506 1.556890 19 V 0.539508 1.556888 20 V 0.619168 1.832075 21 V 0.619170 1.832069 22 V 0.666196 2.685924 23 V 0.866440 2.428758 24 V 0.866441 2.428759 25 V 0.881703 2.573852 26 V 0.894841 2.356655 27 V 0.894841 2.356653 28 V 0.953647 2.670093 29 V 1.064866 1.888773 30 V 1.327827 2.338439 31 V 1.327827 2.338439 32 V 1.440688 2.305231 33 V 1.678469 2.628888 34 V 1.678471 2.628889 35 V 1.861168 3.185333 36 V 2.057462 2.841396 37 V 2.057907 2.841805 38 V 2.065261 3.182644 39 V 2.065263 3.182645 40 V 2.087470 3.185086 41 V 2.087471 3.185087 42 V 2.266432 3.073852 43 V 2.266432 3.073853 44 V 2.338408 3.594255 45 V 2.479770 3.425062 46 V 2.479772 3.425066 47 V 2.690117 3.544609 48 V 2.774279 3.894772 49 V 2.799542 3.777839 50 V 2.799544 3.777842 51 V 2.906308 3.945097 52 V 2.906309 3.945100 53 V 3.146635 4.797383 54 V 3.237547 4.921586 55 V 3.396943 4.970537 56 V 3.396944 4.970536 57 V 3.521358 5.151964 58 V 3.521359 5.151966 59 V 4.321184 9.967628 60 V 4.579684 10.077390 Total kinetic energy from orbitals= 7.898722162357D+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 NBO 6-31G (dp) 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 -10.04537 2 C 1 S Val( 2S) 1.10963 -0.25260 3 C 1 S Ryd( 3S) 0.00035 1.22154 4 C 1 S Ryd( 4S) 0.00001 4.34272 5 C 1 px Val( 2p) 1.24228 -0.06942 6 C 1 px Ryd( 3p) 0.00095 0.62571 7 C 1 py Val( 2p) 1.24228 -0.06942 8 C 1 py Ryd( 3p) 0.00095 0.62571 9 C 1 pz Val( 2p) 1.08755 -0.06204 10 C 1 pz Ryd( 3p) 0.00067 0.54859 11 C 1 dxy Ryd( 3d) 0.00055 2.36271 12 C 1 dxz Ryd( 3d) 0.00055 2.20893 13 C 1 dyz Ryd( 3d) 0.00056 2.21018 14 C 1 dx2y2 Ryd( 3d) 0.00054 2.36146 15 C 1 dz2 Ryd( 3d) 0.00059 2.35942 16 C 2 S Cor( 1S) 1.99950 -10.04537 17 C 2 S Val( 2S) 1.10963 -0.25260 18 C 2 S Ryd( 3S) 0.00035 1.22154 19 C 2 S Ryd( 4S) 0.00001 4.34272 20 C 2 px Val( 2p) 1.24228 -0.06942 21 C 2 px Ryd( 3p) 0.00095 0.62571 22 C 2 py Val( 2p) 1.24228 -0.06942 23 C 2 py Ryd( 3p) 0.00095 0.62571 24 C 2 pz Val( 2p) 1.08755 -0.06204 25 C 2 pz Ryd( 3p) 0.00067 0.54859 26 C 2 dxy Ryd( 3d) 0.00055 2.36271 27 C 2 dxz Ryd( 3d) 0.00055 2.20893 28 C 2 dyz Ryd( 3d) 0.00056 2.21018 29 C 2 dx2y2 Ryd( 3d) 0.00054 2.36146 30 C 2 dz2 Ryd( 3d) 0.00059 2.35942 31 H 3 S Val( 1S) 0.76956 0.09324 32 H 3 S Ryd( 2S) 0.00093 0.65406 33 H 3 px Ryd( 2p) 0.00009 2.34048 34 H 3 py Ryd( 2p) 0.00030 2.90924 35 H 3 pz Ryd( 2p) 0.00012 2.39434 36 H 4 S Val( 1S) 0.76956 0.09324 37 H 4 S Ryd( 2S) 0.00093 0.65406 38 H 4 px Ryd( 2p) 0.00022 2.68265 39 H 4 py Ryd( 2p) 0.00018 2.56815 40 H 4 pz Ryd( 2p) 0.00012 2.39327 41 H 5 S Val( 1S) 0.76956 0.09324 42 H 5 S Ryd( 2S) 0.00093 0.65407 43 H 5 px Ryd( 2p) 0.00028 2.85243 44 H 5 py Ryd( 2p) 0.00011 2.39818 45 H 5 pz Ryd( 2p) 0.00012 2.39345 46 H 6 S Val( 1S) 0.76956 0.09324 47 H 6 S Ryd( 2S) 0.00093 0.65406 48 H 6 px Ryd( 2p) 0.00009 2.34049 49 H 6 py Ryd( 2p) 0.00030 2.90923 50 H 6 pz Ryd( 2p) 0.00012 2.39434 51 H 7 S Val( 1S) 0.76956 0.09324 52 H 7 S Ryd( 2S) 0.00093 0.65407 53 H 7 px Ryd( 2p) 0.00028 2.85244 54 H 7 py Ryd( 2p) 0.00011 2.39817 55 H 7 pz Ryd( 2p) 0.00012 2.39345 56 H 8 S Val( 1S) 0.76956 0.09324 57 H 8 S Ryd( 2S) 0.00093 0.65406 58 H 8 px Ryd( 2p) 0.00022 2.68264 59 H 8 py Ryd( 2p) 0.00018 2.56816 60 H 8 pz Ryd( 2p) 0.00012 2.39327 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.68696 1.99950 4.68174 0.00572 6.68696 C 2 -0.68696 1.99950 4.68174 0.00572 6.68696 H 3 0.22899 0.00000 0.76956 0.00145 0.77101 H 4 0.22899 0.00000 0.76956 0.00145 0.77101 H 5 0.22899 0.00000 0.76956 0.00145 0.77101 H 6 0.22899 0.00000 0.76956 0.00145 0.77101 H 7 0.22899 0.00000 0.76956 0.00145 0.77101 H 8 0.22899 0.00000 0.76956 0.00145 0.77101 ======================================================================= * Total * 0.00000 3.99900 13.98085 0.02015 18.00000 Natural Population -------------------------------------------------------- Core 3.99900 ( 99.9751% of 4) Valence 13.98085 ( 99.8632% of 14) Natural Minimal Basis 17.97985 ( 99.8881% of 18) Natural Rydberg Basis 0.02015 ( 0.1119% 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 17.94361 0.05639 2 7 0 0 0 0 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99900 ( 99.975% of 4) Valence Lewis 13.94460 ( 99.604% of 14) ================== ============================ Total Lewis 17.94361 ( 99.687% of 18) ----------------------------------------------------- Valence non-Lewis 0.04442 ( 0.247% of 18) Rydberg non-Lewis 0.01197 ( 0.067% of 18) ================== ============================ Total non-Lewis 0.05639 ( 0.313% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99735) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 28.10%)p 2.56( 71.86%)d 0.00( 0.04%) -0.0002 -0.5299 0.0142 -0.0011 0.0000 0.0000 -0.0012 0.0000 -0.8476 -0.0110 0.0000 0.0000 0.0000 0.0000 -0.0197 ( 50.00%) 0.7071* C 2 s( 28.10%)p 2.56( 71.86%)d 0.00( 0.04%) -0.0002 -0.5299 0.0142 -0.0011 0.0000 0.0000 0.0012 0.0000 0.8476 0.0110 0.0000 0.0000 0.0000 0.0000 -0.0197 2. (1.99121) 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 0.4896 0.0041 -0.0003 0.1347 -0.0012 0.8046 -0.0075 -0.3069 -0.0090 0.0055 -0.0022 -0.0132 -0.0160 -0.0069 ( 38.44%) 0.6200* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0009 -0.0032 -0.0191 0.0081 3. (1.99121) 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 0.4896 0.0041 -0.0003 0.6298 -0.0058 -0.5196 0.0048 -0.3050 -0.0090 -0.0167 -0.0102 0.0085 0.0032 -0.0070 ( 38.44%) 0.6200* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0009 -0.0149 0.0123 0.0080 4. (1.99121) 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 0.4896 0.0041 -0.0003 -0.7645 0.0071 -0.2863 0.0026 -0.3053 -0.0090 0.0111 0.0125 0.0047 0.0128 -0.0069 ( 38.44%) 0.6200* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0009 0.0181 0.0068 0.0080 5. (1.99121) 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 0.4896 0.0041 -0.0003 -0.1347 0.0012 -0.8046 0.0075 0.3068 0.0090 0.0055 -0.0022 -0.0132 -0.0160 -0.0069 ( 38.44%) 0.6200* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0009 0.0032 0.0191 -0.0081 6. (1.99121) 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 0.4896 0.0041 -0.0003 0.7645 -0.0071 0.2863 -0.0026 0.3053 0.0090 0.0111 0.0125 0.0047 0.0128 -0.0069 ( 38.44%) 0.6200* H 7 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0009 -0.0181 -0.0068 -0.0080 7. (1.99121) 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 0.4896 0.0041 -0.0003 -0.6298 0.0058 0.5196 -0.0048 0.3050 0.0090 -0.0167 -0.0102 0.0085 0.0032 -0.0070 ( 38.44%) 0.6200* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0009 0.0149 -0.0123 -0.0080 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( 76.18%)d 0.31( 23.82%) 0.0000 0.0000 0.0000 0.0000 0.0184 0.8726 0.0000 -0.0001 0.0000 0.0000 0.1138 0.4706 0.0001 0.0614 0.0000 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 0.0001 0.0184 0.8726 0.0000 -0.0012 -0.0614 0.0001 0.4709 0.1125 -0.0011 12. (0.00027) RY*( 3) C 1 s( 2.42%)p40.26( 97.42%)d 0.07( 0.16%) 0.0000 0.0071 -0.0810 0.1326 0.0000 0.0000 0.0000 0.0014 -0.0197 0.9868 0.0000 0.0000 0.0001 0.0000 0.0405 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( 97.24%)p 0.02( 2.33%)d 0.00( 0.43%) 15. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00( 2.00%)d48.91( 98.00%) 16. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 21.88%)d 3.57( 78.12%) 17. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 22.57%)d 3.43( 77.43%) 18. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 1.31%)d75.18( 98.69%) 19. (0.00000) RY*(10) C 1 s( 5.14%)p 0.02( 0.08%)d18.45( 94.78%) 20. (0.00115) RY*( 1) C 2 s( 0.00%)p 1.00( 76.18%)d 0.31( 23.82%) 0.0000 0.0000 0.0000 0.0000 0.0184 0.8726 0.0000 -0.0001 0.0000 0.0000 -0.1138 -0.4706 -0.0001 -0.0614 0.0000 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 0.0001 0.0184 0.8726 0.0000 -0.0012 0.0614 -0.0001 -0.4709 -0.1125 0.0011 22. (0.00027) RY*( 3) C 2 s( 2.42%)p40.26( 97.42%)d 0.07( 0.16%) 0.0000 0.0071 -0.0810 0.1326 0.0000 0.0000 0.0000 -0.0014 0.0197 -0.9868 0.0000 0.0000 0.0001 0.0000 0.0405 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( 97.24%)p 0.02( 2.33%)d 0.00( 0.43%) 25. (0.00000) RY*( 6) C 2 s( 0.00%)p 1.00( 2.00%)d48.91( 98.00%) 26. (0.00000) RY*( 7) C 2 s( 0.00%)p 1.00( 21.88%)d 3.57( 78.12%) 27. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 22.57%)d 3.43( 77.43%) 28. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 1.31%)d75.18( 98.69%) 29. (0.00000) RY*(10) C 2 s( 5.14%)p 0.02( 0.08%)d18.45( 94.78%) 30. (0.00095) RY*( 1) H 3 s( 98.66%)p 0.01( 1.34%) -0.0011 0.9933 0.0053 0.0318 0.1114 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%)p74.05( 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 0.0247 -0.0202 0.1114 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%)p74.06( 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 -0.0300 -0.0111 0.1114 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%)p74.07( 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 -0.0053 -0.0318 -0.1114 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%)p74.05( 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 0.0300 0.0111 -0.1114 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%)p74.07( 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 -0.0247 0.0202 -0.1114 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%)p74.07( 98.67%) 53. (0.00001) RY*( 4) H 8 s( 0.06%)p99.99( 99.94%) 54. (0.00151) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 28.10%)p 2.56( 71.86%)d 0.00( 0.04%) -0.0002 -0.5299 0.0142 -0.0011 0.0000 0.0000 -0.0012 0.0000 -0.8476 -0.0110 0.0000 0.0000 0.0000 0.0000 -0.0197 ( 50.00%) -0.7071* C 2 s( 28.10%)p 2.56( 71.86%)d 0.00( 0.04%) -0.0002 -0.5299 0.0142 -0.0011 0.0000 0.0000 0.0012 0.0000 0.8476 0.0110 0.0000 0.0000 0.0000 0.0000 -0.0197 55. (0.00715) 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 -0.4896 -0.0041 0.0003 -0.1347 0.0012 -0.8046 0.0075 0.3069 0.0090 -0.0055 0.0022 0.0132 0.0160 0.0069 ( 61.56%) -0.7846* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0009 0.0032 0.0191 -0.0081 56. (0.00715) 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 -0.4896 -0.0041 0.0003 -0.6298 0.0058 0.5196 -0.0048 0.3050 0.0090 0.0167 0.0102 -0.0085 -0.0032 0.0070 ( 61.56%) -0.7846* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0009 0.0149 -0.0123 -0.0080 57. (0.00715) 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 -0.4896 -0.0041 0.0003 0.7645 -0.0071 0.2863 -0.0026 0.3053 0.0090 -0.0111 -0.0125 -0.0047 -0.0128 0.0069 ( 61.56%) -0.7846* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0009 -0.0181 -0.0068 -0.0080 58. (0.00715) 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 -0.4896 -0.0041 0.0003 0.1347 -0.0012 0.8046 -0.0075 -0.3068 -0.0090 -0.0055 0.0022 0.0132 0.0160 0.0069 ( 61.56%) -0.7846* H 6 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0009 -0.0032 -0.0191 0.0081 59. (0.00715) 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 -0.4896 -0.0041 0.0003 -0.7645 0.0071 -0.2863 0.0026 -0.3053 -0.0090 -0.0111 -0.0125 -0.0047 -0.0128 0.0069 ( 61.56%) -0.7846* H 7 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0009 0.0181 0.0068 0.0080 60. (0.00715) 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 -0.4896 -0.0041 0.0003 0.6298 -0.0058 -0.5196 0.0048 -0.3050 -0.0090 0.0167 0.0102 -0.0085 -0.0032 0.0070 ( 61.56%) -0.7846* H 8 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0009 -0.0149 0.0123 0.0080 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 / 21. RY*( 2) C 2 0.59 1.53 0.027 2. BD ( 1) C 1 - H 3 / 58. BD*( 1) C 2 - H 6 2.71 0.95 0.045 3. BD ( 1) C 1 - H 4 / 60. BD*( 1) C 2 - H 8 2.71 0.95 0.045 4. BD ( 1) C 1 - H 5 / 20. RY*( 1) C 2 0.53 1.53 0.025 4. BD ( 1) C 1 - H 5 / 59. BD*( 1) C 2 - H 7 2.71 0.95 0.045 5. BD ( 1) C 2 - H 6 / 11. RY*( 2) C 1 0.59 1.53 0.027 5. BD ( 1) C 2 - H 6 / 55. BD*( 1) C 1 - H 3 2.71 0.95 0.045 6. BD ( 1) C 2 - H 7 / 10. RY*( 1) C 1 0.53 1.53 0.025 6. BD ( 1) C 2 - H 7 / 57. BD*( 1) C 1 - H 5 2.71 0.95 0.045 7. BD ( 1) C 2 - H 8 / 56. BD*( 1) C 1 - H 4 2.71 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 -0.58319 2. BD ( 1) C 1 - H 3 1.99121 -0.48355 58(v),21(v) 3. BD ( 1) C 1 - H 4 1.99121 -0.48355 60(v) 4. BD ( 1) C 1 - H 5 1.99121 -0.48355 59(v),20(v) 5. BD ( 1) C 2 - H 6 1.99121 -0.48355 55(v),11(v) 6. BD ( 1) C 2 - H 7 1.99121 -0.48355 57(v),10(v) 7. BD ( 1) C 2 - H 8 1.99121 -0.48355 56(v) 8. CR ( 1) C 1 1.99950 -10.04518 22(v) 9. CR ( 1) C 2 1.99950 -10.04518 12(v) 10. RY*( 1) C 1 0.00115 1.04686 11. RY*( 2) C 1 0.00115 1.04681 12. RY*( 3) C 1 0.00027 0.61902 13. RY*( 4) C 1 0.00008 1.49804 14. RY*( 5) C 1 0.00000 4.04032 15. RY*( 6) C 1 0.00000 2.30094 16. RY*( 7) C 1 0.00000 1.84431 17. RY*( 8) C 1 0.00000 1.85479 18. RY*( 9) C 1 0.00000 2.29054 19. RY*( 10) C 1 0.00000 2.30612 20. RY*( 1) C 2 0.00115 1.04686 21. RY*( 2) C 2 0.00115 1.04681 22. RY*( 3) C 2 0.00027 0.61902 23. RY*( 4) C 2 0.00008 1.49804 24. RY*( 5) C 2 0.00000 4.04032 25. RY*( 6) C 2 0.00000 2.30094 26. RY*( 7) C 2 0.00000 1.84431 27. RY*( 8) C 2 0.00000 1.85479 28. RY*( 9) C 2 0.00000 2.29054 29. RY*( 10) C 2 0.00000 2.30612 30. RY*( 1) H 3 0.00095 0.67823 31. RY*( 2) H 3 0.00009 2.32408 32. RY*( 3) H 3 0.00007 2.27967 33. RY*( 4) H 3 0.00001 3.01145 34. RY*( 1) H 4 0.00095 0.67822 35. RY*( 2) H 4 0.00009 2.32408 36. RY*( 3) H 4 0.00007 2.27967 37. RY*( 4) H 4 0.00001 3.01145 38. RY*( 1) H 5 0.00095 0.67822 39. RY*( 2) H 5 0.00009 2.32408 40. RY*( 3) H 5 0.00007 2.27967 41. RY*( 4) H 5 0.00001 3.01145 42. RY*( 1) H 6 0.00095 0.67823 43. RY*( 2) H 6 0.00009 2.32408 44. RY*( 3) H 6 0.00007 2.27966 45. RY*( 4) H 6 0.00001 3.01145 46. RY*( 1) H 7 0.00095 0.67822 47. RY*( 2) H 7 0.00009 2.32408 48. RY*( 3) H 7 0.00007 2.27967 49. RY*( 4) H 7 0.00001 3.01145 50. RY*( 1) H 8 0.00095 0.67822 51. RY*( 2) H 8 0.00009 2.32408 52. RY*( 3) H 8 0.00007 2.27967 53. RY*( 4) H 8 0.00001 3.01145 54. BD*( 1) C 1 - C 2 0.00151 0.39919 55. BD*( 1) C 1 - H 3 0.00715 0.46735 56. BD*( 1) C 1 - H 4 0.00715 0.46735 57. BD*( 1) C 1 - H 5 0.00715 0.46735 58. BD*( 1) C 2 - H 6 0.00715 0.46735 59. BD*( 1) C 2 - H 7 0.00715 0.46735 60. BD*( 1) C 2 - H 8 0.00715 0.46735 ------------------------------- Total Lewis 17.94361 ( 99.6867%) Valence non-Lewis 0.04442 ( 0.2468%) Rydberg non-Lewis 0.01197 ( 0.0665%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-274|SP|RB3LYP|6-31G(d,p)|C2H6|MWT12|03-Mar- 2015|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||Ethane NB O 6-31G (dp)||0,1|C,0,-0.76498096,0.00000029,0.00000003|C,0,0.76498085 ,0.00000003,-0.00000011|H,0,-1.16423409,1.00593935,-0.16689615|H,0,-1. 16423191,-0.6475083,-0.7877196|H,0,-1.16422902,-0.35843403,0.95461808| H,0,1.16423236,-1.00593739,0.16691113|H,0,1.16423036,0.35841924,-0.954 62318|H,0,1.16423295,0.64751923,0.7877102||Version=EM64W-G09RevD.01|St ate=1-A|HF=-79.8387413|RMSD=6.692e-009|Dipole=0.,-0.0000002,0.|Quadrup ole=-0.224058,0.1120342,0.1120238,-0.0000154,0.0000003,-0.0000047|PG=C 01 [X(C2H6)]||@ IT IS A CAPITAL MISTAKE TO THEORIZE BEFORE ONE HAS DATA. INSENSIBLY ONE BEGINS TO TWIST FACTS TO SUIT THEORIES RATHER THAN THEORIES TO SUIT FACTS. -- SHERLOCK HOLMES 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 Mar 03 14:17:33 2015.