------------------------------------------------------------- ----------------------- !PROPERTIES! ------------------------ ------------------------------------------------------------- # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 1 prop. index: 1 SCF Energy: -78.4728297655 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 1 prop. index: 1 Number of Alpha Electrons 7.9999976997 Number of Alpha Electrons 7.9999976997 Total nuber of Electrons 15.9999953995 Exchange energy -9.2908703779 Correlation energy -0.5913435396 Correlantion energy NL 0.0000000000 Exchange-Correlation energy -9.8822139175 Embedding correction 0.0000000000 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 2 prop. index: 1 SCF Energy: -78.4733690578 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 2 prop. index: 1 Number of Alpha Electrons 7.9999974443 Number of Alpha Electrons 7.9999974443 Total nuber of Electrons 15.9999948885 Exchange energy -9.2768084841 Correlation energy -0.5904763342 Correlantion energy NL 0.0000000000 Exchange-Correlation energy -9.8672848183 Embedding correction 0.0000000000 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 3 prop. index: 1 SCF Energy: -78.4734857839 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 3 prop. index: 1 Number of Alpha Electrons 7.9999973990 Number of Alpha Electrons 7.9999973990 Total nuber of Electrons 15.9999947981 Exchange energy -9.2745278344 Correlation energy -0.5903368313 Correlantion energy NL 0.0000000000 Exchange-Correlation energy -9.8648646656 Embedding correction 0.0000000000 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 4 prop. index: 1 SCF Energy: -78.4735324190 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 4 prop. index: 1 Number of Alpha Electrons 7.9999974509 Number of Alpha Electrons 7.9999974509 Total nuber of Electrons 15.9999949019 Exchange energy -9.2752363605 Correlation energy -0.5903875579 Correlantion energy NL 0.0000000000 Exchange-Correlation energy -9.8656239184 Embedding correction 0.0000000000 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 5 prop. index: 1 SCF Energy: -78.4735344310 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 5 prop. index: 1 Number of Alpha Electrons 7.9999974725 Number of Alpha Electrons 7.9999974725 Total nuber of Electrons 15.9999949450 Exchange energy -9.2760746571 Correlation energy -0.5904418181 Correlantion energy NL 0.0000000000 Exchange-Correlation energy -9.8665164752 Embedding correction 0.0000000000 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 6 prop. index: 1 SCF Energy: -78.4735344970 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 6 prop. index: 1 Number of Alpha Electrons 7.9999974751 Number of Alpha Electrons 7.9999974751 Total nuber of Electrons 15.9999949503 Exchange energy -9.2762763599 Correlation energy -0.5904549139 Correlantion energy NL 0.0000000000 Exchange-Correlation energy -9.8667312737 Embedding correction 0.0000000000 # ----------------------------------------------------------- $ SCF_Electric_Properties description: The SCF Calculated Electric Properties geom. index: 6 prop. index: 1 Filename : Ethylene_Opt.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) : 0.0000325182 Electronic Contribution: 0 0 -0.000013 1 0.000001 2 0.000010 Nuclear Contribution: 0 0 0.000001 1 -0.000001 2 -0.000012 Total Dipole moment: 0 0 -0.000013 1 0.000000 2 -0.000002 # ------------------------------------------------------------- ----------------------- !GEOMETRIES! ------------------------ # ------------------------------------------------------------- ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 1 Coordinates: 0 H 1.161030000000 0.066068000000 1.023885000000 1 C 0.657896000000 -0.004459000000 0.063979000000 2 H 1.335190000000 -0.083013000000 -0.781426000000 3 C -0.657835000000 0.004458000000 -0.063847000000 4 H -1.335485000000 0.083007000000 0.781272000000 5 H -1.160796000000 -0.066061000000 -1.023863000000 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 2 Coordinates: 0 H 1.161651632951 0.067094299641 1.036837116130 1 C 0.661707359268 -0.004434904682 0.064335472040 2 H 1.338330856452 -0.084091865130 -0.793984194423 3 C -0.661666302008 0.004441241794 -0.064242853247 4 H -1.338547133511 0.084085582945 0.793876159911 5 H -1.161476413153 -0.067094354568 -1.036821700412 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 3 Coordinates: 0 H 1.156195355918 0.067547637179 1.041520138321 1 C 0.663231303895 -0.004423091267 0.064473705021 2 H 1.333931980253 -0.084488630093 -0.799598647300 3 C -0.663210029646 0.004428534857 -0.064419336919 4 H -1.334061592876 0.084485032956 0.799536720998 5 H -1.156087017544 -0.067549483632 -1.041512580122 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 4 Coordinates: 0 H 1.149087142050 0.067871612343 1.044234716156 1 C 0.663800885807 -0.004425021431 0.064520981225 2 H 1.327542101908 -0.084719877316 -0.803599204616 3 C -0.663798024191 0.004426764994 -0.064505803844 4 H -1.327578748226 0.084719556311 0.803585509544 5 H -1.149053357348 -0.067873034900 -1.044236198464 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 5 Coordinates: 0 H 1.147765169057 0.067884768577 1.044128435009 1 C 0.663583939906 -0.004431640318 0.064498761206 2 H 1.326238736211 -0.084710456579 -0.803743843324 3 C -0.663583178895 0.004432362647 -0.064490959671 4 H -1.326257289272 0.084710388276 0.803738039394 5 H -1.147747377006 -0.067885422602 -1.044130432614 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 6 Geometry Index: 6 Coordinates: 0 H 1.147635380327 0.067878679448 1.044018715009 1 C 0.663492682581 -0.004434123670 0.064489213749 2 H 1.326095855596 -0.084700731897 -0.803659268993 3 C -0.663492970511 0.004434463474 -0.064484079097 4 H -1.326107606971 0.084700548818 0.803653979586 5 H -1.147623341022 -0.067878836174 -1.044018560255