------------------------------------------------------------- ----------------------- !PROPERTIES! ------------------------ ------------------------------------------------------------- # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 1 prop. index: 1 SCF Energy: -239.2493348238 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 1 prop. index: 1 Number of Alpha Electrons 14.0000057761 Number of Beta Electrons 14.0000057761 Total number of Electrons 28.0000115523 Exchange energy -21.1790382730 Correlation energy -1.1601562001 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.3391944731 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.2493348238 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 2 prop. index: 1 SCF Energy: -239.2493431496 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 2 prop. index: 1 Number of Alpha Electrons 14.0000061418 Number of Beta Electrons 14.0000061418 Total number of Electrons 28.0000122836 Exchange energy -21.1800753053 Correlation energy -1.1603196272 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.3403949325 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.2493431496 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 3 prop. index: 1 SCF Energy: -239.2493452342 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 3 prop. index: 1 Number of Alpha Electrons 14.0000062014 Number of Beta Electrons 14.0000062014 Total number of Electrons 28.0000124028 Exchange energy -21.1801119397 Correlation energy -1.1603414457 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.3404533854 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.2493452342 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 4 prop. index: 1 SCF Energy: -239.2493458429 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 4 prop. index: 1 Number of Alpha Electrons 14.0000062111 Number of Beta Electrons 14.0000062111 Total number of Electrons 28.0000124222 Exchange energy -21.1801098329 Correlation energy -1.1603449956 Correlation energy NL 0.0000000000 Exchange-Correlation energy -22.3404548285 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -239.2493458429 # ----------------------------------------------------------- $ SCF_Electric_Properties description: The SCF Calculated Electric Properties geom. index: 4 prop. index: 1 Filename : sn2.scfp Do Dipole Moment Calculation : true Do Quadrupole Moment Calculation : false Do Polarizability Calculation : false ** Dipole moment part of electric properties ** Magnitude of dipole moment (Debye) : 0.0055933755 Electronic Contribution: 0 0 0.001104 1 -0.004340 2 0.001249 Nuclear Contribution: 0 0 -0.001633 1 0.006146 2 -0.000108 Total Dipole moment: 0 0 -0.000528 1 0.001806 2 0.001141 # ------------------------------------------------------------- ----------------------- !GEOMETRIES! ------------------------ # ------------------------------------------------------------- ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 1 Coordinates: 0 C 0.000465755874 0.001232358943 0.005724434653 1 F -0.005353788659 -0.008589609483 1.808272613784 2 H 1.079456106900 -0.116438727678 0.005302403364 3 H -0.432439498109 0.997747366063 -0.003485629057 4 H -0.643343371050 -0.870803956539 -0.003501093595 5 F 0.001214795045 -0.003147431306 -1.812312729149 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 2 Coordinates: 0 C -0.000155879354 0.000552401139 0.000054592444 1 F -0.004093935725 -0.005530296438 1.805838048025 2 H 1.078768740941 -0.117836037591 0.004748802835 3 H -0.433183858094 0.995945243938 -0.002287914700 4 H -0.644586542428 -0.872582909476 -0.003009084217 5 F 0.003251474661 -0.000548401572 -1.805344444386 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 3 Coordinates: 0 C -0.000331430270 0.000245856032 0.000624462352 1 F -0.003758606547 -0.004295229041 1.804590135063 2 H 1.078656279173 -0.118731317843 0.004149995112 3 H -0.433862530988 0.995613461634 -0.001642024394 4 H -0.644845106349 -0.873179702803 -0.002884697166 5 F 0.004141394980 0.000346932022 -1.804837870966 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 4 Coordinates: 0 C -0.000374221451 0.000177794747 0.000208044506 1 F -0.003703884954 -0.003636406589 1.804519549572 2 H 1.078588693715 -0.119300677813 0.003699355341 3 H -0.434285715001 0.995401814928 -0.001097060582 4 H -0.644868274883 -0.873381308924 -0.002751655084 5 F 0.004643402573 0.000738783652 -1.804578233754