AIMExt (Version 16.01.09, Professional) Portions Copyright (c) 1997-2016 by Todd A. Keith AIMExt is a component of the AIMAll package ( http://aim.tkgristmill.com ) TP: 64-bit Mac OS X AIMExt is a heavily modified and extended version of the EXTREME 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 Wfn File: /Users/hrzepa/Downloads/CC.wfn ExtOut File: /Users/hrzepa/Downloads/CC.extout Mgp File: /Users/hrzepa/Downloads/CC.mgp MgpViz File: /Users/hrzepa/Downloads/CC.mgpviz Wfn Title: Title Card Required Job Title: Auto Nuclear Charges and Cartesian Coordinates: ------------------------------------------------------------------------------- Atom Charge X Y Z ------------------------------------------------------------------------------- C1 6.0 0.0000000000E+00 0.0000000000E+00 1.1810488300E+00 C2 6.0 0.0000000000E+00 0.0000000000E+00 -1.1810488300E+00 Total number of electron density critical points found = 3 Electron Density Critical Point Analysis of Molecular Structure: --------------------------------------------------------------- NACP = Nuclear Attractor Critical Point NNACP = Non-Nuclear Attractor Critical Point BCP = Bond Critical Point RCP = Ring Critical Point CCP = Cage Critical Point Rho = Electron Density GradRho = Gradient of Electron Density HessRho_EigVals = Eigenvalues of the Hessian of Rho, Ascending Order HessRho_EigVecs = Eigenvectors of the Hessian of Rho DelSqRho = Laplacian of Rho = Trace of Hessian of Rho Bond Ellipticity = (HessRho_EigVal(1) / HessRho_EigVal(2)) - 1 V = Virial Field = Potential Energy Density = Trace of Stress Tensor G = Lagrangian Form of Kinetic Energy Density K = Hamiltonian Form of Kinetic Energy Density L = K - G = Lagrangian Density = (-1/4)DelSqRho Vnuc = Electrostatic Potential from Nuclei Ven = Electron-nuclear attractive contribution to Virial Field V Vrep = V - Ven = Repulsive contribution to Virial Field V DelSqV = Laplacian of V DelSqVen = Laplacian of Ven DelSqVrep = Laplacian of Vrep DelSqG = Laplacian of G DelSqK = Laplacian of K Stress_EigVals = Eigenvalues of Stress Tensor, Ascending Order Stress_EigVecs = Eigenvectors of Stress Tensor -DivStress = Ehrenfest Force Density = Minus Divergence of Stress Tensor ESP = Total Electrostatic Potential ESPe = Electrostatic Potential from Electrons ESPn = Electrostatic Potential from Nuclei BP = Bond Path BPL = Bond Path Length GBL = Geometric Bond Length GBL_I = Distance Between Nuclear Attractors GBL_II = Distance Between Nuclei GBL_III = Sum of Distances Between BCP and Nuclear Attractors GBL_IV = Sum of Distances Between BCP and Nuclei CP# 1 Coords = -1.11588153673301E-19 -6.29106151221460E-20 1.18105162604769E+00 Type = (3,-3) NACP C1 Rho = 1.2274297908E+02 Rho at Nucleus = 1.2274297782E+02 GradRho = 0.0000000000E+00 -2.0194839174E-28 -2.4471091820E-11 HessRho_EigVals = -3.2436796239E+05 -3.2436420569E+05 -3.2436409683E+05 HessRho_EigVec1 = -1.7255834586E-14 -9.4567467038E-15 1.0000000000E+00 HessRho_EigVec2 = 1.0000000000E+00 3.1993410039E-13 1.7255834586E-14 HessRho_EigVec3 = -3.1993410039E-13 1.0000000000E+00 9.4567467038E-15 DelSqRho = -9.7309626491E+05 Bond Ellipticity = NA V = -2.4328943384E+05 G = 7.6838078062E+00 K = 2.4328175004E+05 L = 2.4327406623E+05 Vnuc = 2.1458886837E+06 Ven = -2.6339276982E+08 Vrep = 2.6314948038E+08 DelSqV = 2.3867331694E+10 DelSqVen = 2.0881562501E+12 DelSqVrep = -2.0642889184E+12 DelSqG = 6.4300998302E+08 DelSqK = -2.4510341677E+10 Stress_EigVals = -8.1096664121E+04 -8.1096640185E+04 -8.1096129538E+04 Stress_EigVec1 = 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 Stress_EigVec2 = 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 Stress_EigVec3 = 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 -DivStress = 8.8494381877E-10 4.8763211956E-10 -2.1965319514E+04 ESP = -1.4703755529E+01 ESP at Nucleus = -1.4703755570E+01 ESPe = -1.7243867650E+01 ESPe at Nucleus = -1.7243870698E+01 ESPn = 2.5401121212E+00 ESPn at Nucleus = 2.5401151280E+00 CP# 2 Coords = -4.19443149237915E-21 4.60167956374653E-20 -1.18105162604769E+00 Type = (3,-3) NACP C2 Rho = 1.2274297908E+02 Rho at Nucleus = 1.2274297782E+02 GradRho = 2.0194839174E-28 1.3883951932E-28 -3.5450753444E-11 HessRho_EigVals = -3.2436796239E+05 -3.2436420569E+05 -3.2436409683E+05 HessRho_EigVec1 = -1.2933878303E-14 1.0922220590E-14 1.0000000000E+00 HessRho_EigVec2 = 1.0000000000E+00 2.0899054227E-13 1.2933878303E-14 HessRho_EigVec3 = -2.0899054227E-13 1.0000000000E+00 -1.0922220590E-14 DelSqRho = -9.7309626491E+05 Bond Ellipticity = NA V = -2.4328943384E+05 G = 7.6838078062E+00 K = 2.4328175004E+05 L = 2.4327406623E+05 Vnuc = 2.1458886838E+06 Ven = -2.6339276984E+08 Vrep = 2.6314948040E+08 DelSqV = 2.3867331694E+10 DelSqVen = 2.0881562255E+12 DelSqVrep = -2.0642888856E+12 DelSqG = 6.4300998302E+08 DelSqK = -2.4510341677E+10 Stress_EigVals = -8.1096664121E+04 -8.1096640185E+04 -8.1096129538E+04 Stress_EigVec1 = 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 Stress_EigVec2 = 1.0000000000E+00 0.0000000000E+00 3.6815291672E-14 Stress_EigVec3 = -3.6815291672E-14 0.0000000000E+00 1.0000000000E+00 -DivStress = 4.6691095752E-11 -3.5835432944E-10 2.1965319512E+04 ESP = -1.4703755529E+01 ESP at Nucleus = -1.4703755570E+01 ESPe = -1.7243867650E+01 ESPe at Nucleus = -1.7243870698E+01 ESPn = 2.5401121212E+00 ESPn at Nucleus = 2.5401151280E+00 CP# 3 Coords = 3.87211944709627E-15 -3.61848984373789E-15 -1.12388803734057E-13 Type = (3,-1) BCP C1 C2 Rho = 3.3032030421E-01 GradRho = -2.0510383536E-29 4.7331654313E-30 2.7577681093E-17 HessRho_EigVals = -3.8874174063E-01 -3.7489831177E-01 6.1334183420E-02 HessRho_EigVec1 = 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 HessRho_EigVec2 = 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 HessRho_EigVec3 = 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 DelSqRho = -7.0230586898E-01 Bond Ellipticity = 3.6925823417E-02 V = -7.2057353337E-01 G = 2.7249853306E-01 K = 4.4807500031E-01 L = 1.7557646725E-01 Vnuc = 1.0160460512E+01 Ven = -3.3562064072E+00 Vrep = 2.6356328739E+00 DelSqV = -1.2738740416E+00 DelSqVen = 7.1357510492E+00 DelSqVrep = -8.4096250908E+00 DelSqG = 4.6235666448E-01 DelSqK = 8.1151737709E-01 Stress_EigVals = -3.5414858011E-01 -3.5195573072E-01 -1.4469222538E-02 Stress_EigVec1 = 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 Stress_EigVec2 = 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 Stress_EigVec3 = 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 -DivStress = -2.5240758333E-15 2.7571673708E-15 -3.9334065465E-13 ESP = 1.3546714149E+00 ESPe = -8.8057890971E+00 ESPn = 1.0160460512E+01 BPL = 2.3621032521E+00 = 1.1810516260E+00 + 1.1810516260E+00 GBL_I = 2.3621032521E+00 GBL_II = 2.3620976600E+00 GBL_III = 2.3621032521E+00 = 1.1810516260E+00 + 1.1810516260E+00 GBL_IV = 2.3620976600E+00 = 1.1810488300E+00 + 1.1810488300E+00 Number of NACPs = 2 Number of NNACPs = 0 Number of BCPs = 1 Number of RCPs = 0 Number of CCPs = 0 NumNACP + NumNNACP - NumBCP + NumRCP - NumCCP = 1 Poincare-Hopf Relationship is Satisfied Total time for electron density critical point search, analysis and connectivity = 0 sec (NProc = 8)