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AIMALL 新手求助
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求助大神们有没有什么推荐书目可以帮助学习AIMALL的，我要做QTAIM水平的氨基酸的结构优化分析，所以想请教一下如何分析压缩包中的数据 .inp .int，谢谢。 AIMInt (Version 17.11.14, Standard) Portions Copyright (c) 1997-2017 by Todd A. Keith AIMInt is a component of the AIMAll package ( http://aim.tkgristmill.com ) TP: 64-bit Linux AIMInt is a heavily modified and extended version of the PROAIMV program developed by members of R.F.W. Bader's research group Much of the Quantum Theory of Atoms in Molecules (QTAIM) is described in the book: "Atoms in Molecules - A Quantum Theory" R.F.W. Bader, Oxford University Press, Oxford, 1990 For additional references see: http://aim.tkgristmill.com/references.html Current Directory: /mnt/lustre/mbdxwyg2 Inp File: /mnt/lustre/mbdxwyg2/GLYCINE_psi_A_atomicfiles/c1.inp Wfn File: /mnt/lustre/mbdxwyg2/GLYCINE_psi_A.wfn Out File: /mnt/lustre/mbdxwyg2/GLYCINE_psi_A_atomicfiles/c1.int Wfn Title: GLYCINE0006 Job Title: GLYCINE0006 The value of -V/T from the wfn file = 2.0064516700E+00 The molecular energy from the wfn file = -4.5649627855E+02 The Proaim surface algorithm will be used. The critical points in the atomic surface: 1 BCP (Bond) -5.4643495611E-01 -1.0235934287E+00 -4.5453796635E-01 H2 2 BCP (Bond) -1.9856865971E-01 -5.0033325511E-02 1.4601455103E+00 H3 3 BCP (Bond) -4.3848590453E-01 9.9133747714E-01 -2.2676140670E-01 N4 4 BCP (Bond) 1.4066816056E+00 3.4022921691E-02 -1.4449889373E-01 C6 Optional parameters read from input. Model: Restricted B3LYP Restricted, closed-shell, single-determinant wavefunction. Number of electrons (from MO Occs) = 70.0000000000 Number of Alpha electrons (from MO Occs) = 35.0000000000 Number of Beta electrons (from MO Occs) = 35.0000000000 Number of electron pairs (N*(N-1)/2) = 2415.0000000000 Number of electron pairs (from Muller 2EDM) = 2415.0000000000 Integration is over atom C1 MPts_ESP = 132 Number of processors used for job = 1 Dynamic cutoffs will be used throughout. The cutoff value to be used is 1.00E-13 Pre-integration cutoffs will not be used. Number of primitives read from wavefunction = 461 Number of unique primitives before cutoffs is 425 The number of contracted basis functions to be used outside Beta sphere is 0(MaxLen= 0) The number of uncontracted basis functions to be used outside Beta sphere is 425 The number of contracted basis functions to be used inside Beta sphere is 0(MaxLen= 0) The number of uncontracted basis functions to be used inside Beta sphere is 425 Time spent trimming wavefunction = 1 sec Using MO basis. Number of recalcs: BIM = 0, OAQ = 0 Total memory allocated for AIMInt = 131.202 Megabytes Doing Beta sphere integration ... The radius of the Beta sphere is 1.0156838970E+00 The Beta sphere integration will be done in 4 shells. Using adaptive number of radial points for Beta Sphere shells. Using adaptive number of angular points for Beta Sphere shells. The outer radius of shell 1 is 1.1285376634E-01 with adaptive number of radial points. Using 38 Lebedev grid points for angular integration of shell 1 Shell 1 of Beta sphere integration is done. The outer radius of shell 2 is 3.3856129901E-01 with adaptive number of radial points. Using 110 Lebedev grid points for angular integration of shell 2 Shell 2 of Beta sphere integration is done. The outer radius of shell 3 is 6.7712259802E-01 with adaptive number of radial points. Using 350 Lebedev grid points for angular integration of shell 3 Shell 3 of Beta sphere integration is done. The outer radius of shell 4 is 1.0156838970E+00 with adaptive number of radial points. Using 974 Lebedev grid points for angular integration of shell 4 Shell 4 of Beta sphere integration is done. Beta sphere integration is done. Using Proaim surface algorithm. Will search for first through fifth intersections in Proaim surface algorithm. Using 83 initial gradrho trajectories per interatomic surface. Maximum path length of a gradrho surface trajectory = 1.5000000000E+01 Using 600 triangulation points per gradrho surface trajectory. Distance between adjacent triangulation points on gradrho surface trajectories = 2.5000000000E-02 Maximum distance between adjacent surface trajectories = 3.0000000000E-01 Density cutoff for "infinite" surface trajectories = 1.0000000000E-10 Surface trajectory micro insertion limit = 167 Number of 0th order integration rays = 0 Number of 1st order integration rays = 3132 Number of 2nd order integration rays = 8 Number of 3rd order integration rays = 1278 Number of 4th order integration rays = 3 Number of 5th order integration rays = 79 Surface trajectory micro insertion limit reached 0 times for interatomic surface 1 Surface trajectory micro insertion limit reached 0 times for interatomic surface 2 Surface trajectory micro insertion limit reached 0 times for interatomic surface 3 Surface trajectory micro insertion limit reached 0 times for interatomic surface 4 Number of inserted trajectories = 166 for interatomic surface 1 Number of inserted trajectories = 152 for interatomic surface 2 Number of inserted trajectories = 250 for interatomic surface 3 Number of inserted trajectories = 260 for interatomic surface 4 Maximum actual density at "infinite" end of a surface trajectory = 1.1083344748E-07 Maximum path length at "infinite" end of a surface trajectory = 1.5000000000E+01 Maximum distance from nucleus at "infinite" end of a surface trajectory = 1.5164278213E+01 Minimum path length at "infinite" end of a surface trajectory = 1.5000000000E+01 Minimum distance from nucleus at "infinite" end of a surface trajectory = 8.6775707031E+00 Minimum distance from nucleus to IAS = 1.1155922247E+00 Maximum actual density at an "EZG" point of a surface trajectory = 0.0000000000E+00 Total number of surface trajectory walks = 4592 The total number of inserted trajectories = 828 Atomic surface calculation is done. Doing integration outside of Beta sphere ... Integrating out to 1.3000000000E+01 from the nucleus for infinite rays. Electron density isosurface value for volume 1 = 1.0000000000E-03 Electron density isosurface value for volume 2 = 2.0000000000E-03 Electron density isosurface value for volume 3 = 4.0000000000E-04 Using 4500 GS grid points for angular integration outside Beta sphere. Rotating grid: 0.000000 0.000000 0.000000 Using Gauss-Legendre method for radial integration outside Beta sphere. Using adaptive number of radial points outside of Beta sphere. Integration outside of Beta sphere is done. Calculating properties of atomic isodensity surfaces Error measures of the basin integration: (1/4)<Div(GRho(r))> = 1.0087921020E-04 (1/4)<Div(|r|GRho(r))> = 2.8506594722E-04 (1/4)<Div(GRho(r)/|r|)> = 4.1007519779E-05 Results of the basin integration: N = 5.6204268692E+00 q = 3.7957313078E-01 = Net Charge G = 3.7648262026E+01 K = 3.7648161147E+01 K_Scaled = -3.7891054659E+01 = (1+V(Mol)/T(Mol))*K L = -1.0087921020E-04 WeizKE = 3.0394297103E+01 TFKE = 3.4032425511E+01 <|L|> ~ 3.6250019104E+01 <|L+|> ~ 1.8124959112E+01 <|L-|> ~ -1.8125059991E+01 I = 3.8877636033E-01 <Rho/r**2> = 1.3713114680E+02 <Rho/r> = 1.4764057014E+01 <Rho*r> = 5.3197823877E+00 <Rho*r**2> = 7.5278630132E+00 <Rho*r**4> = 2.5429327803E+01 GR(-2) = -1.3535039636E+02 GR(-1) = -2.6630495869E+01 GR0 = -1.1908384962E+01 GR1 = -1.2294173305E+01 GR2 = -2.0149198967E+01 VenO = -8.8584342082E+01 VenO_Scaled = -8.8869181707E+01 = 2*(1+T(Mol)/V(Mol))*VenO VenT = -1.6931094270E+02 VenT_Scaled = -1.6985535568E+02 = 2*(1+T(Mol)/V(Mol))*VenT Dipole X = -1.5451214664E-01 -2.3152790056E-01 8.2216980000E-02 -1.4931092056E-01 Dipole Y = 3.7577182891E-01 1.4322329494E-01 2.4825360000E-01 3.9147689494E-01 Dipole Z = -1.5172821916E-01 -9.6398061982E-01 8.6710752000E-01 -9.6873099815E-02 |Dipole| = 4.3370488048E-01 Atomic Traceless Quadrupole Moment Tensor Q: QXX = 1.5778075827E-03 QXY = -5.0041581548E-01 QXZ = -9.9330932821E-03 QYY = 4.2827224880E-01 QYZ = -2.6208042001E-01 QZZ = -4.2985005639E-01 Eigenvalues of Atomic Traceless Quadrupole Moment Tensor: -5.6368494287E-01 -2.3292991024E-01 7.9661485311E-01 Eigenvectors of Atomic Traceless Quadrupole Moment Tensor: 3.7736769331E-01 7.6424184745E-01 -5.2299906563E-01 4.0978486354E-01 3.6864746994E-01 8.3437126540E-01 8.3046371965E-01 -5.2918186053E-01 -1.7405909580E-01 Ehrenfest Force: Using basin integral -<DivStress> -8.4853179552E-03 5.4052091509E-02 -2.6221697314E-02 Total Virial = -7.5296423173E+01 (-<TraceStress>  Basin Virial (Nuclear Origin) = -7.5092221132E+01 (-<r * DivStress> Surface Virial (Nuclear Origin) = -2.0420204081E-01 (-<TraceStress> + <r * DivStress> Electrostatic Forces on Nuclei by Atomic Electron Distribution: FrcAAX = 2.7737734472E-01 FrcAAY = -5.2058604620E-01 FrcAAZ = 1.9118521227E-01 FrcBAX = -2.4793611067E+00 FrcBAY = -5.4594590777E+00 FrcBAZ = 2.6933592717E+00 Electrostatic Energy and Force between Total Atomic Charge Distribution and Nuclei: 1 -8.8584342082E+01 2.7737734472E-01 -5.2058604620E-01 1.9118521227E-01 2 2.1999981244E-01 -6.2383920775E-02 -1.5188894804E-01 -7.0993733105E-02 3 2.2552818928E-01 -1.7584847970E-02 -3.0080366986E-02 1.8199039621E-01 4 1.6111382482E+00 -3.7175135292E-01 7.8390216787E-01 -3.0258105355E-01 5 1.2619880103E-01 2.1742737251E-03 3.1194224513E-02 -2.8401492833E-02 6 8.2101232803E-01 3.6060625883E-01 -5.7880812474E-02 -4.8934604457E-02 7 6.2048299797E-01 1.0166153349E-01 -7.0123845715E-02 -5.9196515188E-02 8 6.2012745813E-01 -1.4918487780E-01 8.3724888219E-02 -8.3468760426E-03 9 6.4514546552E-01 -1.3230900369E-01 1.0422880073E-02 3.6906255465E-02 10 5.6212259998E-01 1.1416614053E-01 2.5713541016E-02 4.0293629977E-02 11 7.7114232313E-02 1.0999376711E-02 5.4252917257E-03 8.7335904409E-03 12 3.0835709908E-01 4.1710179866E-02 5.8817663250E-03 5.8671264410E-03 13 4.3471553487E-02 4.7506644136E-03 2.4514253774E-04 1.6086330219E-03 14 4.5590965847E-02 5.1529013294E-03 1.9403398200E-03 2.7868140941E-04 15 4.8226499054E-02 6.2640160967E-03 -2.5493993218E-04 -4.6973227550E-04 16 3.7206205201E-01 -4.3012276550E-02 4.0271634213E-02 -1.5995144802E-02 17 5.2426845260E-02 -5.7102124345E-03 3.3357123725E-03 -3.0053487293E-03 18 5.8703317666E-02 -4.0568459247E-03 7.2913235773E-03 -3.6390920101E-03 19 5.0687733001E-02 -4.8489552876E-03 4.7478683844E-03 -2.3281605380E-04 Total -8.2075945883E+01 1.3402039636E-01 1.7328182130E-01 -7.4932883812E-02 Electrostatic Energy and Force between Atomic Electron Distribution and Nuclei: 1 -8.8584342082E+01 2.7737734472E-01 -5.2058604620E-01 1.9118521227E-01 2 -2.6796016218E+00 5.2233072538E-01 9.6155213870E-01 5.4702513958E-01 3 -2.6721264841E+00 2.1462782116E-01 7.4445318667E-02 -1.1940449351E+00 4 -1.3582351251E+01 1.8750477012E+00 -3.9003865652E+00 1.4912970104E+00 5 -1.3686505391E+00 2.9286222685E-02 -2.6653869337E-01 1.9368740858E-01 6 -1.1640497084E+01 -3.8577813639E+00 3.9437787087E-02 8.4704982068E-01 7 -9.9212289884E+00 -1.7784043891E+00 6.8707854614E-01 1.0597152818E+00 8 -7.1410719935E+00 1.1726622292E+00 -9.2289853543E-01 1.8944664886E-01 9 -8.5408365167E+00 1.5288834545E+00 -4.8622903212E-01 -2.5328920605E-01 10 -8.5565499587E+00 -1.7150854701E+00 -6.5619674276E-01 -2.8881417770E-01 11 -1.1787649203E+00 -1.7477726441E-01 -1.4207055670E-01 -1.0455251542E-01 12 -4.6733014788E+00 -6.2363462710E-01 -1.6917087662E-01 -3.7591146322E-02 13 -6.7289109712E-01 -7.6637263773E-02 -1.3361585488E-02 -2.0888326719E-02 14 -6.7008935423E-01 -7.1075282808E-02 -3.6480014979E-02 1.0271920126E-03 15 -7.3617277360E-01 -9.5057729900E-02 -7.5482250817E-03 1.3551910740E-02 16 -4.6304546594E+00 4.1684245388E-01 -4.4517935595E-01 1.7399363458E-01 17 -6.7791815597E-01 6.0623486785E-02 -4.3428817076E-02 3.3274705809E-02 18 -7.3067306787E-01 4.1493867915E-02 -7.6914340305E-02 3.6608679312E-02 19 -6.5342067566E-01 5.1294321654E-02 -5.5569527142E-02 5.8621465732E-03 Total -1.6931094270E+02 -2.2019837619E+00 -5.9800451239E+00 2.8845444839E+00 Electrostatic Energy and Force between Atomic Nucleus and Nuclei: 1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2 2.8996014342E+00 -5.8471464616E-01 -1.1134410867E+00 -6.1801887268E-01 3 2.8976546733E+00 -2.3221266913E-01 -1.0452568565E-01 1.3760353313E+00 4 1.5193489499E+01 -2.2467990541E+00 4.6842887331E+00 -1.7938780640E+00 5 1.4948493402E+00 -2.7111948960E-02 2.9773291789E-01 -2.2208890141E-01 6 1.2461509412E+01 4.2183876227E+00 -9.7318599561E-02 -8.9598442513E-01 7 1.0541711986E+01 1.8800659226E+00 -7.5720239186E-01 -1.1189117970E+00 8 7.7611994516E+00 -1.3218471070E+00 1.0066234236E+00 -1.9779352490E-01 9 9.1859819823E+00 -1.6611924582E+00 4.9665191219E-01 2.9019546151E-01 10 9.1186725586E+00 1.8292516107E+00 6.8191028377E-01 3.2910780767E-01 11 1.2558791527E+00 1.8577664112E-01 1.4749584843E-01 1.1328610586E-01 12 4.9816585779E+00 6.6534480697E-01 1.7505264295E-01 4.3458272763E-02 13 7.1636265060E-01 8.1387928186E-02 1.3606728026E-02 2.2496959741E-02 14 7.1568032007E-01 7.6228184137E-02 3.8420354799E-02 -7.4851060324E-04 15 7.8439927265E-01 1.0132174600E-01 7.2932851495E-03 -1.4021643015E-02 16 5.0025167115E+00 -4.5985473043E-01 4.8545099016E-01 -1.8998877938E-01 17 7.3034500123E-01 -6.6333699219E-02 4.6764529449E-02 -3.6280054539E-02 18 7.8937638553E-01 -4.5550713840E-02 8.4205663883E-02 -4.0247771322E-02 19 7.0410840866E-01 -5.6143276942E-02 6.0317395527E-02 -6.0949626270E-03 Total 8.7234996819E+01 2.3360041583E+00 6.1533269452E+00 -2.9594773678E+00 <Rho*L> = 1.0340926842E+03 Vol1(0.001) = 5.0864757816E+01 Vol2(0.002) = 4.8169503569E+01 Vol3(0.0004) = 5.3975004258E+01 N(Vol1) = 5.6171405309E+00 N(Vol2) = 5.6132031772E+00 N(Vol3) = 5.6192107130E+00 d(Vol1) = 1.1043285709E-01 = N(Vol1)/Vol1 d(Vol2) = 1.1653022683E-01 = N(Vol2)/Vol2 d(Vol3) = 1.0410764742E-01 = N(Vol3)/Vol3 Minimum distance from nucleus to 0.001 electron density isosurface in atom ~ 3.54 Minimum distance from nucleus to 0.002 electron density isosurface in atom ~ 3.20 Minimum distance from nucleus to 0.0004 electron density isosurface in atom ~ 4.03 Maximum distance reached from nucleus = 1.2996602389E+01 Integration volume = 8.6085257741E+01 Maximum electron density at an "infinite" integration point ~ 3.0836004768E-08 Basin Integral of GradRho = 4.0860566650E-02 1.5447823522E-01 -8.2095047216E-02 Cartesian Moments of the Electronic Charge Density Distribution (Nuclear Origin): -------------------------------------------------------------------------------- -<Rho> = -5.6204268692E+00 -<Rho*x> = -1.5451214664E-01 -<Rho*y> = 3.7577182891E-01 -<Rho*z> = -1.5172821916E-01 -<Rho*xx> = -2.5087617352E+00 -<Rho*xy> = -1.6680527183E-01 -<Rho*xz> = -3.3110310940E-03 -<Rho*yy> = -2.3665302548E+00 -<Rho*yz> = -8.7360140002E-02 -<Rho*zz> = -2.6525710232E+00 -<Rho*xxx> = 3.8621117734E-01 -<Rho*xxy> = 3.0585026559E-01 -<Rho*xxz> = -3.9260829067E-01 -<Rho*xyy> = -4.3051038981E-01 -<Rho*xyz> = -2.7488156609E-02 -<Rho*xzz> = -2.7836125042E-01 -<Rho*yyy> = 9.6025657722E-01 -<Rho*yyz> = -5.9038766961E-01 -<Rho*yzz> = 1.9531681436E-01 -<Rho*zzz> = 3.1054313667E-01 -<Rho*xxxx> = -4.5020730788E+00 -<Rho*xxxy> = -4.5102916557E-01 -<Rho*xxxz> = -1.0417876850E-01 -<Rho*xxyy> = -1.6094503864E+00 -<Rho*xxyz> = 9.7107975413E-02 -<Rho*xxzz> = -1.9014009867E+00 -<Rho*xyyy> = -1.0325285237E-01 -<Rho*xyyz> = 1.5784235914E-01 -<Rho*xyzz> = -5.9950139672E-02 -<Rho*xzzz> = -2.8732473629E-01 -<Rho*yyyy> = -4.7785081883E+00 -<Rho*yyyz> = 2.8069623351E-01 -<Rho*yyzz> = -1.8641721005E+00 -<Rho*yzzz> = -3.0059444578E-01 -<Rho*zzzz> = -5.3986995884E+00 -<Rho*xxxxx> = 3.3931456831E+00 -<Rho*xxxxy> = 1.0025075431E+00 -<Rho*xxxxz> = -1.2329836100E+00 -<Rho*xxxyy> = -1.9383915486E-01 -<Rho*xxxyz> = -8.9165906940E-02 -<Rho*xxxzz> = -1.8640946067E-03 -<Rho*xxyyy> = 7.9972794972E-01 -<Rho*xxyyz> = -6.9719908438E-01 -<Rho*xxyzz> = 2.8153148314E-01 -<Rho*xxzzz> = -5.9939189491E-01 -<Rho*xyyyy> = -1.4795843403E+00 -<Rho*xyyyz> = -1.8525056849E-01 -<Rho*xyyzz> = -3.9703040838E-01 -<Rho*xyzzz> = 5.1392186850E-02 -<Rho*xzzzz> = -9.6135538513E-01 -<Rho*yyyyy> = 4.9039555701E+00 -<Rho*yyyyz> = -2.6268055216E+00 -<Rho*yyyzz> = 7.6073557990E-01 -<Rho*yyzzz> = -1.0954209281E+00 -<Rho*yzzzz> = 4.1733466449E-01 -<Rho*zzzzz> = 3.7753537501E+00 Real Spherical Harmonic Moments Q[l,|m|,?] of the Electronic Charge Density Distribution (Nuclear Origin): Condon-Shortly phase, (-1)**|m|, included Normalization factor, SqRt((2*l+1)/(4*pi)), not included --------------------------------------------------------------------------------------------------------- Q[0,0] = -5.6204268692E+00 Q[1,0] = -1.5172821916E-01 Q[1,1,c] = -1.5451214664E-01 Q[1,1,s] = 3.7577182891E-01 Q[2,0] = -2.1492502819E-01 Q[2,1,c] = -5.7348740803E-03 Q[2,1,s] = -1.5131220104E-01 Q[2,2,c] = -1.2317607525E-01 Q[2,2,s] = -2.8891520577E-01 Q[3,0] = 1.7850370771E+00 Q[3,1,c] = -6.5471541105E-01 Q[3,1,s] = -2.9690239780E-01 Q[3,2,c] = 3.8299812043E-01 Q[3,2,s] = -1.0646117276E-01 Q[3,3,c] = 1.3263717857E+00 Q[3,3,s] = -3.3761883882E-02 Q[4,0] = 1.2107139081E+00 Q[4,1,c] = -1.0358749752E+00 Q[4,1,s] = -1.8466044580E+00 Q[4,2,c] = -2.7940140444E-01 Q[4,2,s] = 2.1754837270E-01 Q[4,3,c] = -1.2083584710E+00 Q[4,3,s] = 2.2229414203E-02 Q[4,4,c] = 2.7814526855E-01 Q[4,4,s] = -1.0287362078E+00 Q[5,0] = 2.3978166765E+00 Q[5,1,c] = -6.6723079909E-01 Q[5,1,s] = -8.0490684407E-01 Q[5,2,c] = -1.0292135856E+00 Q[5,2,s] = 1.9325792649E+00 Q[5,3,c] = 6.7677431134E-01 Q[5,3,s] = 5.0609983202E-01 Q[5,4,c] = 7.1748449944E-01 Q[5,4,s] = 8.5266678547E-01 Q[5,5,c] = -1.4496942593E+00 Q[5,5,s] = 1.3464450840E+00 The Atomic Overlap Matrix: Restricted, closed-shell, single-determinant wavefunction. 0.0495209042 -0.0359469632 0.1711119847 -0.0209296748 0.0054597598 0.0393810212 -0.0006873200 0.0066960277 0.0100540782 0.0178205122 0.0161977986 -0.0458786155 -0.0228186402 0.0056090049 0.0448980490 -0.0098061228 0.0120613495 0.0054974273 0.0019628504 -0.0000473695 0.0083411566 -0.0128715971 -0.0081573808 0.0354012674 0.0180160471 -0.0059533529 0.0066519072 0.0453177111 0.0033992858 0.0365562328 0.0294421153 0.0174630821 -0.0260818404 0.0032138969 0.0302741417 0.0540701639 0.0092038547 0.0129262486 0.0108243295 0.0041396791 -0.0135095556 0.0005657741 0.0157062039 0.0233919450 0.0376546328 0.0010819632 0.0137477612 -0.0143796678 0.0092806686 0.0204980588 0.0030838490 -0.0068572368 -0.0073261354 -0.0157068788 0.0255669056 -0.0150204849 -0.0249019558 0.0087140375 0.0242828349 0.0348079356 0.0074039991 0.0339300574 -0.0061620049 0.0197640342 0.0107366448 0.1087328060 0.0168857307 -0.0104630365 -0.0133523749 -0.0086290610 0.0004108957 -0.0063348231 -0.0133016188 -0.0095395945 0.0141751336 -0.0082584514 -0.0005194492 0.0209962192 0.0140696806 -0.0808038949 -0.0271651635 -0.0042217652 0.0473664196 -0.0044494815 -0.0181942141 -0.0464629366 -0.0401168420 0.0196948180 0.0062135970 -0.0054152878 0.0830073730 0.0298966333 -0.1008794438 -0.0058519625 -0.0058547989 0.0246334391 -0.0104714300 0.0087026971 -0.0198260538 0.0147183951 -0.0156563164 0.0301644677 0.0229901281 0.0289568606 0.0844171094 0.0184419266 0.0144490480 -0.0111740884 0.0086260401 0.0101667212 0.0000407529 -0.0034360168 0.0075795372 0.0098054749 0.0113863748 0.0107172954 0.0067318023 -0.0044702235 -0.0019049660 0.0204799967 0.0498489965 -0.0641127729 0.0130325570 0.0148547337 0.0104014273 -0.0058686077 0.0270949299 0.0356416633 0.0272262166 -0.0113210071 0.0089964928 0.0086598396 -0.0019194732 0.0487698957 0.0161242757 0.0969886434 0.0012094489 -0.0591177865 0.0145921432 0.0069772846 0.0148896820 0.0028834865 0.0129354616 0.0023914229 -0.0354900378 0.0080418612 -0.0195984236 -0.0273475914 0.0466938497 0.0013766864 -0.0142104617 0.0244654161 0.0848180933 -0.0047921085 0.0268777556 -0.0249778683 0.0146067210 0.0354015262 0.0071827607 -0.0132118167 -0.0185692422 -0.0175815436 0.0369744398 0.0389369278 -0.0092712640 0.0281956823 -0.0286413471 0.0197757979 -0.0281929935 -0.0039734624 0.0725754128 -0.0191974738 0.0282922088 -0.0074129786 0.0087044323 0.0136406283 0.0070576197 -0.0074111245 -0.0109057344 -0.0291023116 0.0268467796 0.0040322996 -0.0199306290 0.0237588381 -0.0397129506 0.0021202892 -0.0362667106 0.0198486067 0.0444167912 0.0449230476 -0.0065653952 0.0369618994 -0.0117799814 0.0045616914 0.0058683401 0.0039517228 -0.0138991988 -0.0024989061 -0.0227864286 0.0225155935 -0.0162583198 -0.0142831205 0.0121183242 -0.0403027564 0.0052865783 -0.0262997937 0.0129184744 0.0326472317 0.0341469193 0.0327041571 -0.0204561145 0.0726570690 0.0146285100 0.0032564552 -0.0286767680 0.0062063441 0.0092004724 0.0240601457 0.0243676758 -0.0075202677 0.0068771055 0.0017344359 -0.0563216609 -0.0313016123 0.0041294094 -0.0188471709 -0.0416014614 -0.0033859216 -0.0056583758 -0.0018404601 0.0458744191 -0.0203029223 0.0670639890 0.0218170328 0.0196417754 -0.0151666065 0.0110084153 0.0210007568 0.0355675152 0.0048507798 0.0117992754 0.0085139718 -0.0199163435 -0.0343887442 -0.0491740197 0.0085499787 -0.0066734618 0.0019585433 0.0184237614 0.0210392924 0.0187914543 0.0292272243 0.0508530126 -0.0435597006 -0.0076767260 -0.0028857593 -0.0046936794 0.0166253355 0.0077420508 -0.0002655257 -0.0414079386 -0.0147202141 0.0057865618 0.0514787294 -0.0058734932 0.0232981671 0.0019984239 -0.0160379840 -0.0593691670 -0.0114953901 0.0287982211 0.0207637070 -0.0002964162 0.0015137289 -0.0081665835 0.0808919291 0.0193848593 0.0279090005 0.0137686381 -0.0030809791 -0.0355657871 -0.0047639089 0.0035373318 0.0378433853 0.0283650068 -0.0213946110 -0.0391875026 0.0119235298 -0.0506270534 -0.0038069358 0.0058942202 0.0347211898 -0.0171024924 -0.0424893861 -0.0328612300 -0.0145033254 0.0223505445 0.0085502327 -0.0542502853 0.0586380031 -0.0020915986 0.0459224015 -0.0008302134 -0.0074093376 -0.0244594969 -0.0019101866 -0.0111198036 0.0094829296 0.0098918848 -0.0075817260 -0.0274586355 0.0073550747 -0.0309311034 -0.0210244337 0.0020586273 -0.0146155711 -0.0274561368 -0.0116861407 -0.0068579886 0.0016827941 0.0221975854 0.0071967242 -0.0137399401 0.0241720307 0.0233441832 -0.0441301690 0.0933246225 0.0119640939 -0.0151480512 -0.0482398094 0.0055380360 -0.0131070936 0.0051329925 0.0011260196 -0.0128830119 -0.0357508092 -0.0036213906 -0.0528521631 -0.0577758059 -0.0161052136 -0.0672130203 -0.0358152959 -0.0136804296 0.0064611049 0.0101260381 0.0465352658 0.0226929072 0.0178242808 0.0181987411 0.0346219384 0.0922309743 0.0078093973 -0.0866249993 0.0063134260 0.0011572068 0.0230602704 -0.0027578863 0.0149741842 -0.0147660805 -0.0106340699 -0.0047919899 0.0194956644 -0.0037285338 0.0433575358 0.0464678232 -0.0115512159 0.0288468772 0.0405456858 -0.0118897237 -0.0074526068 -0.0163301864 -0.0374661837 -0.0262506684 0.0114979540 -0.0218470568 -0.0280473244 -0.0476868445 0.0494667386 0.0234193391 0.0096701682 -0.0216400406 -0.0062318683 0.0035888936 -0.0025926051 -0.0307676776 0.0001805150 -0.0392385804 0.0202823382 -0.0795847632 -0.0147376704 0.0328501700 -0.0363954984 0.0031765160 -0.0002653969 0.0497616413 0.0090854205 0.0284428183 0.0398818647 -0.0293128040 0.0037083282 -0.0458479831 0.0053791853 0.0036279857 -0.0067114655 -0.0064978849 0.1035311562 -0.0155126680 0.0048785541 0.0302032067 -0.0134645326 -0.0423330410 -0.0024153645 0.0207069194 0.0159003736 0.0437147826 -0.0453370122 0.0074159775 0.0205122620 -0.0608560313 0.0283363330 -0.0164623938 0.0063445869 -0.0480590379 -0.0627565677 -0.0535223047 -0.0474063189 0.0366529685 -0.0120120894 0.0057834728 0.0394297745 0.0199650142 0.0401522797 -0.0062250442 -0.0722050485 0.1062108763 -0.0175838946 0.0380002652 -0.0228288333 0.0129717835 0.0345154328 0.0077644287 -0.0055871837 -0.0259513607 0.0061804402 0.0277124752 0.0814390132 0.0047202260 0.0041898835 -0.0110709944 0.0203093240 -0.0403986467 -0.0497738770 0.0708902457 0.0272602283 0.0121759342 0.0203028581 0.0134855159 0.0573143162 -0.0446757883 -0.0074152940 0.0006650944 -0.0201485263 -0.0503528282 -0.0185284699 0.1127613305 -0.0552351349 0.0170977103 0.0463201929 0.0042164003 -0.0278663649 0.0126956888 0.0332169741 0.0168682015 -0.0179030002 -0.0093881068 -0.0059230055 -0.0348191129 -0.0130387600 -0.0345341487 -0.0325841248 -0.0301356965 0.0428850141 -0.0202382287 0.0181185114 0.0057524889 0.0108773273 0.0299027228 0.0264854593 -0.0100804412 -0.0053250961 0.0401018150 0.0095676854 -0.0028484732 0.0147938478 -0.0302048584 0.0972482191 -0.0267421864 0.0029516929 -0.0119599532 -0.0456563178 -0.0327807578 -0.0063218374 -0.0421414498 -0.0451440643 -0.0229634154 -0.0272064894 -0.0711933896 0.0110803416 0.0050695687 -0.0058498791 -0.0377178409 -0.0706231283 -0.0131955325 -0.0433348594 -0.0100018479 -0.0052396662 -0.0012457587 -0.0419633564 0.0300667411 0.0008837516 0.0239271291 0.0698208390 -0.0070742742 0.0143267532 0.0425311743 -0.0405694859 0.0258748670 0.1465439857 0.0019465113 -0.0304787581 -0.0441239361 -0.0577134189 -0.0112164526 -0.0148106580 -0.0654395268 -0.0740375072 -0.0032272227 -0.0333477274 -0.0463901065 0.0432984346 0.0157248894 0.0385709602 -0.0249763052 -0.0599806760 -0.0577150654 -0.0372317253 -0.0354082230 -0.0263882560 -0.0069370447 -0.0807685802 0.0401089633 -0.0018688363 0.0242915158 0.0476026300 -0.0039605671 -0.0184617461 0.0618000366 -0.0059522568 -0.0397852752 0.1525422872 0.2256289605 0.0172521577 -0.0401953999 -0.0110502695 -0.0623557947 -0.0567961296 -0.0203743631 -0.0537181404 -0.0252395242 -0.0212084699 -0.0516752006 -0.1568198656 0.0220599764 0.0045243446 0.0191507955 -0.0442606526 -0.0163190218 0.0176887743 -0.1087283627 -0.0473173349 -0.0194419215 -0.0256854528 -0.0692557368 -0.0434402747 0.0537199864 0.0357349927 0.0535699953 0.0067987350 0.0706749229 0.0549807589 -0.1448926799 0.0123038880 0.1792741686 0.1794093889 0.3288329359 0.0063499001 -0.0121851477 -0.0075003626 -0.0431638285 -0.0427486502 -0.0131394573 -0.0376341409 -0.0170927259 -0.0087866240 -0.0367588327 -0.1006741518 0.0177713015 -0.0080249338 0.0083468938 -0.0292720262 -0.0196317830 -0.0024687590 -0.0720662201 -0.0338285955 -0.0147382141 -0.0069024341 -0.0439607999 -0.0234561909 0.0384741961 0.0291891589 0.0481326774 -0.0042767424 0.0363078069 0.0476066478 -0.0867340229 0.0069967103 0.1252548440 0.1301360952 0.2157079905 0.1448308107 Electronic Localization Properties from Atomic Overlap Matrix (see "2EDM Note" :------------------------------------------------------------------------------- Alpha electrons (NAlpha) = 2.8102134346E+00 Beta electrons (NBeta) = 2.8102134346E+00 Total electrons (N) = 5.6204268692E+00 Alpha Fermi correlation (FOOAlpha) = -1.8219032545E+00 Beta Fermi correlation (FOOBeta) = -1.8219032545E+00 Total Fermi correlation (FOO) = -3.6438065090E+00 Alpha fluctuation (FLAlpha) = 9.8831018013E-01 Beta fluctuation (FLBeta) = 9.8831018013E-01 Total fluctuation (FL) = 1.9766203603E+00 Alpha localization index (LIAlpha) = 1.8219032545E+00 Beta localization index (LIBeta) = 1.8219032545E+00 Total localization index (LI) = 3.6438065090E+00 Alpha % localization (%LocAlpha) = 6.4831490450E+01 ( 3.2415745225E+01) Beta % localization (%LocBeta) = 6.4831490450E+01 ( 3.2415745225E+01) Total % localization (%Loc) = 6.4831490450E+01 Alpha delocalization index (DIAlpha(A,A')/2) = 9.8831018013E-01 Beta delocalization index (DIBeta(A,A')/2) = 9.8831018013E-01 Total delocalization index (DI(A,A')/2) = 1.9766203603E+00 Alpha % delocalization (%DelocAlpha) = 3.5168509550E+01 ( 1.7584254775E+01) Beta % delocalization (%DelocBeta) = 3.5168509550E+01 ( 1.7584254775E+01) Total % delocalization (%Deloc) = 3.5168509550E+01 D2(A,A) = 1.3972695842E+01 D2(A,A') = 1.7993203115E+02 D2(A,Mol) = 1.9390472699E+02 Electronic Spin Properties: -------------------------- N_alpha = 2.8102134346E+00 N_beta = 2.8102134346E+00 N_total = 5.6204268692E+00 N_spin = 0.0000000000E+00 Mu_Intra_X_alpha = -7.7256073322E-02 Mu_Intra_X_beta = -7.7256073322E-02 Mu_Intra_X_total = -1.5451214664E-01 Mu_Intra_X_spin = 0.0000000000E+00 Mu_Intra_Y_alpha = 1.8788591446E-01 Mu_Intra_Y_beta = 1.8788591446E-01 Mu_Intra_Y_total = 3.7577182891E-01 Mu_Intra_Y_spin = 0.0000000000E+00 Mu_Intra_Z_alpha = -7.5864109582E-02 Mu_Intra_Z_beta = -7.5864109582E-02 Mu_Intra_Z_total = -1.5172821916E-01 Mu_Intra_Z_spin = 0.0000000000E+00 |Mu_Intra_alpha| = 2.1685244024E-01 |Mu_Intra_beta| = 2.1685244024E-01 |Mu_Intra_total| = 4.3370488048E-01 |Mu_Intra_spin| = 0.0000000000E+00 G_alpha = 1.8824131013E+01 G_beta = 1.8824131013E+01 G_total = 3.7648262026E+01 G_spin = 0.0000000000E+00 K_alpha = 1.8824080573E+01 K_beta = 1.8824080573E+01 K_total = 3.7648161147E+01 K_spin = 0.0000000000E+00 L_alpha = -5.0439605101E-05 L_beta = -5.0439605101E-05 L_total = -1.0087921020E-04 L_spin = 0.0000000000E+00 Interatomic Surface Properties: ------------------------------ Interatomic Surface 1: C1 H2 Area(0.001) = 3.5457131477E+01 Area(0.002) = 2.8102245866E+01 Area(0.0004) = 4.6045071083E+01 Full Integration Area = 4.7742198814E+02 Surface Integral of Rho(r) = 9.6714717574E-01 Flux of GradRho = 1.3830244734E-04 Ehrenfest Force: -2.3898118643E-02 -4.4806448132E-02 -2.1796450899E-02 Surface Virial (Nuclear Origin) = -1.8311003252E-02 Surface Integral of G(r) = 5.5755898060E-01 Surface Integral of K(r) = 3.9024761861E-01 Surface Integral of L(r) = -1.6731136199E-01 Surface Integral of DelSqRho(r) = 6.6924544794E-01 Surface Integral of V(r) = -9.4780659921E-01 Interatomic Surface 2: C1 H3 Area(0.001) = 3.7357488094E+01 Area(0.002) = 2.9836704137E+01 Area(0.0004) = 4.7941723205E+01 Full Integration Area = 4.1976137010E+02 Surface Integral of Rho(r) = 9.8246749713E-01 Flux of GradRho = 1.4288828648E-04 Ehrenfest Force: -6.9589267802E-03 -5.5641085075E-03 5.1854797136E-02 Surface Virial (Nuclear Origin) = -1.1535044024E-02 Surface Integral of G(r) = 5.6305181917E-01 Surface Integral of K(r) = 3.8565471968E-01 Surface Integral of L(r) = -1.7739709949E-01 Surface Integral of DelSqRho(r) = 7.0958839797E-01 Surface Integral of V(r) = -9.4870653885E-01 Interatomic Surface 3: C1 N4 Area(0.001) = 5.9252562106E+01 Area(0.002) = 4.7399191973E+01 Area(0.0004) = 7.5688833456E+01 Full Integration Area = 6.6173321990E+02 Surface Integral of Rho(r) = 1.2805484237E+00 Flux of GradRho = 5.2190242489E-05 Ehrenfest Force: -5.9680478425E-02 1.0752474528E-01 -3.8951161406E-02 Surface Virial (Nuclear Origin) = -5.8047933190E-02 Surface Integral of G(r) = 1.0501126687E+00 Surface Integral of K(r) = 3.5370523675E-01 Surface Integral of L(r) = -6.9640743198E-01 Surface Integral of DelSqRho(r) = 2.7856297279E+00 Surface Integral of V(r) = -1.4038179055E+00 Interatomic Surface 4: C1 C6 Area(0.001) = 5.5742290318E+01 Area(0.002) = 4.4248134956E+01 Area(0.0004) = 7.1868837073E+01 Full Integration Area = 6.7913811529E+02 Surface Integral of Rho(r) = 1.2098073005E+00 Flux of GradRho = 1.0436822736E-05 Ehrenfest Force: 8.2049386406E-02 -3.1390810890E-03 -1.7327699648E-02 Surface Virial (Nuclear Origin) = -1.1624535120E-01 Surface Integral of G(r) = 8.3018348425E-01 Surface Integral of K(r) = 3.2448468917E-01 Surface Integral of L(r) = -5.0569879509E-01 Surface Integral of DelSqRho(r) = 2.0227951803E+00 Surface Integral of V(r) = -1.1546681734E+00 Interatomic Surfaces Total Area(0.001) = 1.8780947199E+02 Area(0.002) = 1.4958627693E+02 Area(0.0004) = 2.4154446482E+02 Full Integration Area = 2.2380546934E+03 Surface Integral of Rho(r) = 4.4399703971E+00 Flux of GradRho = 3.4381779905E-04 Ehrenfest Force: -8.4881374415E-03 5.4015107551E-02 -2.6220514816E-02 Surface Virial (Nuclear Origin) = -2.0413933166E-01 Surface Integral of G(r) = 3.0009069528E+00 Surface Integral of K(r) = 1.4540922642E+00 Surface Integral of L(r) = -1.5468146885E+00 Surface Integral of DelSqRho(r) = 6.1872587542E+00 Surface Integral of V(r) = -4.4549992170E+00 Validation = 4.9527154378E+00 4.9528956453E+00 0.001 Atomic IsoDensity Surface Properties: ------------------------------------------ Area = 6.5761335681E+00 Surface Integral of ESP = 6.6659247431E-02 Maximum ESP = 3.9879068560E-02 Minimum ESP = -2.6670176840E-02 Average ESP = 1.0136540984E-02 Mean Absolute Deviation of ESP = 8.7543291806E-03 Variance of ESP = 1.4388525522E-04 Surface Integral of |ESP| = 9.1637199312E-02 Surface Integral of ESP*ESP = 1.6219028503E-03 Area_ESP+ = 5.5756368246E+00 Surface Integral of ESP+ = 7.9148223372E-02 Maximum ESP+ = 3.9879068560E-02 Minimum ESP+ = 5.7895347545E-04 Average ESP+ = 1.4195369222E-02 Mean Absolute Deviation of ESP+ = 5.6828074876E-03 Variance of ESP+ = 4.8953760626E-05 Surface Integral of |ESP+| = 7.9148223372E-02 Surface Integral of ESP+*ESP+ = 1.3964866445E-03 Area_ESP- = 1.0004967435E+00 Surface Integral of ESP- = -1.2488975940E-02 Maximum ESP- = -4.7111391605E-05 Minimum ESP- = -2.6670176840E-02 Average ESP- = -1.2482775203E-02 Mean Absolute Deviation of ESP- = 7.1808034220E-03 Variance of ESP- = 6.9484610689E-05 Surface Integral of |ESP-| = 1.2488975940E-02 Surface Integral of ESP-*ESP- = 2.2541620590E-04 0.002 Atomic IsoDensity Surface Properties: ------------------------------------------ Area = 7.8824005702E+00 0.0004 Atomic IsoDensity Surface Properties: ------------------------------------------- Area = 5.6709337512E+00 Info about calculation of Vee(A,A) two-electron data: ---------------------------------------------------- SHM_MO_LMax_C = 4 SHM_MO_LMax_B = 8 SHM_MO_LMax_A = 12 SHM_MO_LMode = 0 SHM_MO_NRadPts_C = 428 SHM_MO_NRadPts_B = 218 SHM_MO_NRadPts_A = 360 SHM_MO_RMax = 12.9966 SHM_MO_LMO = 35 SHM_MO_NumMOPU_C = 0 SHM_MO_NumMOPMax_C = 14875 SHM_MO_NumMOPU_B = 0 SHM_MO_NumMOPMax_B = 48195 SHM_MO_NumMOPU_A = 0 SHM_MO_NumMOPMax_A = 100555 SHM_MO_IRWAIAS = 1 SHM_MO_L2DCC = 4 SHM_MO_L2DCB = 4 SHM_MO_L2DCA = 4 SHM_MO_L2DBB = 8 SHM_MO_L2DBA = 8 SHM_MO_L2DAA = 12 SHM_MO_DoDirect = 2 SHM_MO_Direct_MORow_MaxRange = 35 Mem (MB) = 488.323 Calculating Vee(A,A) two-electron Coulomb (C) and Exchange (X) data: 35 OTF batches, LMax = 12 L = All, C: ................................... L = All, X: ................................... Time for calculation of Vee(A,A) two-electron data = 148 sec Virial-Based Energy Components (see "2EDM Note" :------------------------------------------------ Ee(A) = E(A) - W(A) = -3.7648161147E+01 T(A) = 3.7648161147E+01 Ven(A) = -1.6931094270E+02 Ven(A,A) = VenO(A) = -8.8584342082E+01 Ven(A,A') = -8.0726600620E+01 Vee0(A) = 5.3281114506E+01 Vee(A) = 5.3056441822E+01 VeeC(A) = 5.8348536344E+01 VeeX0(A) = -5.0674218381E+00 VeeX(A) = -5.2920945213E+00 Vnn0(A) - W(A) = 4.0733505903E+01 Vnn(A) - W(A) = 4.0958178586E+01 (see "Vnn(A) - W(A) Note" Vee0(A,A) = 1.3640505142E+01 Vee(A,A) = 1.3415832459E+01 VeeC(A,A) = 1.8129234425E+01 VeeX0(A,A) = -4.4887292823E+00 VeeX(A,A) = -4.7134019655E+00 Vee0(A,A')/2 = 3.9640609363E+01 Vee(A,A')/2 = 3.9640609363E+01 VeeC(A,A')/2 = 4.0219301919E+01 VeeX0(A,A')/2 = -5.7869255581E-01 VeeX(A,A')/2 = -5.7869255581E-01 Ee_Intra0(A) = -3.7295675792E+01 Ee_Intra(A) = -3.7520348476E+01 IQA Energy Components (see "2EDM Note" :--------------------------------------- T(A) = 3.7648161147E+01 Vneen(A,A)/2 = Vne(A,A) = -8.8584342082E+01 Vne(A,Mol)/2 = -8.7738518483E+01 Ven(A,Mol)/2 = -8.4655471351E+01 Vneen(A,Mol)/2 = -1.7239398983E+02 Vne(A,A')/2 = -4.3446347443E+01 Ven(A,A')/2 = -4.0363300310E+01 Vneen(A,A')/2 = -8.3809647753E+01 Vee0(A,A) + Vee0(A,A')/2 = 5.3281114506E+01 Vee(A,A) + Vee(A,A')/2 = 5.3056441822E+01 VeeC(A,A) + VeeC(A,A')/2 = 5.8348536344E+01 VeeX0(A,A) + VeeX0(A,A')/2 = -5.0674218381E+00 VeeX(A,A) + VeeX(A,A')/2 = -5.2920945213E+00 Vnn(A,Mol)/2 = 4.3617498409E+01 Vee0(A,A) = 1.3640505142E+01 Vee(A,A) = 1.3415832459E+01 VeeC(A,A) = 1.8129234425E+01 VeeX0(A,A) = -4.4887292823E+00 VeeX(A,A) = -4.7134019655E+00 Vee0(A,A')/2 = 3.9640609363E+01 Vee(A,A')/2 = 3.9640609363E+01 VeeC(A,A')/2 = 4.0219301919E+01 VeeX0(A,A')/2 = -5.7869255581E-01 VeeX(A,A')/2 = -5.7869255581E-01 V_IQA(A) = -7.5720049603E+01 VC_IQA(A) = -7.0427955081E+01 VX_IQA(A) = -5.2920945213E+00 V_IQA(A,A) = -7.5168509622E+01 VC_IQA(A,A) = -7.0455107657E+01 VX_IQA(A,A) = -4.7134019655E+00 V_IQA(A,A')/2 = -5.5153998018E-01 VC_IQA(A,A')/2 = 2.7152575635E-02 VX_IQA(A,A')/2 = -5.7869255581E-01 E_IQA0(A) = -3.7847215773E+01 E_IQA(A) = -3.8071888456E+01 E_IQA_Intra0(A) = -3.7295675792E+01 E_IQA_Intra(A) = -3.7520348476E+01 E_IQA_Inter0(A) = -5.5153998018E-01 E_IQA_Inter(A) = -5.5153998018E-01 2EDM Note: --------- For post-HF, natural orbital "wavefunctions" the Muller approximation of the two-electron density matrix (2EDM) in terms of natural orbitals of the one-electron density matrix (1EDM) is used to calculate 2EDM- dependent properties (i.e., Vee contributions and electronic localization and delocalization properties). For HF single-determinant wavefunctions the expression used for the 2EDM is exact. 2EDM-dependent properties are calculated with spin-orbital "self-interaction" terms included. DFT Note: -------- VeeX represents the exchange-correlation functional for the wavefunction's underlying model. For Hartree-Fock wavefunctions, VeeX is the two-electron Hartree-Fock exchange functional. For wavefunctions of supported DFT models (currently LSDA, B3LYP and M062X), VeeX is the actual exchange-correlation functional of the corresponding DFT model and atomic contributions VeeX(A) to VeeX are explicitly calculated and unambiguous. However, since VeeX is at least partly just a one-electron functional for DFT models, the partitioning of VeeX(A) into interatomic (VeeX(A,B) and VeeX(A,A')) and intraatomic (VeeX(A,A)) contributions is ambiguous. Currently, interatomic contributions VeeX(A,B) and VeeX(A,A') are calculated using the Hartree-Fock exchange functional while the intratomic contribution VeeX(A,A) is calculated as VeeX(A) - VeeX(A,A'). For wavefunctions of non-supported DFT models, VeeX is (incorrectly) assumed to be the Hartree-Fock exchange functional and the atomic energies E_IQA(A) will not be correct and will not sum to the correct molecular energy. Vnn(A) - W(A) Note: ------------------ For Virial-Based atomic energies, Vnn(A) - W(A) is the contribution of atom A to the nuclear repulsion energy, Vnn(A), minus the contribition of atom A to the nuclear virial of the energy-gradient-based forces on the nuclei, W(A). Vnn(A) - W(A) is defined by the 3-term sum given in equation (6.85.5) of R.F.W. Bader's 1990 AIM book. For approximate wavefunctions Vnn(A,Mol) - W(A) is origin-dependent to the extent that the atomic Ehrenfest force theorem is not satisfied. However, an atom- specific origin can always be defined so that the atomic virial theorem is satisfied. Each Vnn(A,Mol) - W(A) value given here is determined using such an origin and is equivalent to the following definition: Vnn(A) - W(A) = -2T(A) - Vee(A) - Ven(A). For stationary point geometries, such as equilibrium and transition- state geometries, W(A) is zero and the total atomic energy equals the atomic electronic energy, E(A) = Ee(A). Total time = 876 sec AIMInt is Done. |
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