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64 lines
2.2 KiB
64 lines
2.2 KiB
2 years ago
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SUBSYSTEM : 1
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------------------
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1 2 3 4 5 6 7 8
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LOCALIZATION REGION : 1
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----------------------------
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1
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EIGENVALUES [Eh] AND OCCUPANCIES
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----------------------------------
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-0.8694543804 2.0000000000
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-0.7703436850 2.0000000000
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-0.7422412650 2.0000000000
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-0.5120001699 2.0000000000
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-0.4543937810 2.0000000000
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-0.4441223873 2.0000000000
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-0.4008077920 2.0000000000
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-0.3819050338 2.0000000000
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-0.3345303451 2.0000000000
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-0.2728611339 2.0000000000
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-0.2361562827 2.0000000000
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-0.2079717393 2.0000000000
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0.0481986188 0.0000000000
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0.3646761444 0.0000000000
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0.4053694026 0.0000000000
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0.4845199670 0.0000000000
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0.5028394970 0.0000000000
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0.7898343790 0.0000000000
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0.9273568986 0.0000000000
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1.2077159260 0.0000000000
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MULLIKEN POPULATIONS AND NET ATOMIC CHARGES
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---------------------------------------------
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1 3.2805713384 0.7194286616
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2 6.6870703752 -0.6870703752
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3 5.4947273490 -0.4947273490
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4 5.4947261272 -0.4947261272
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5 0.7409139883 0.2590860117
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6 0.7805381755 0.2194618245
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7 0.7409145108 0.2590854892
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8 0.7805381356 0.2194618644
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DIPOLE MOMENT [a.u.]
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----------------------
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x y z
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-0.1369117395 -1.8941191154 0.0000000000
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NORM : 1.8990608331
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DIPOLE MOMENT [Debye]
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-----------------------
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x y z
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-0.3479949281 -4.8143705396 0.0000000000
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NORM : 4.8269311330
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ENERGY CONTRIBUTION [Eh]
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--------------------------
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ENERGY H0 = -11.7278185382
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ENERGY SCC = 0.0475480353
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ENERGY 3RD = -0.0075077736
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TOTAL ELECTRONIC ENERGY = -11.6877782766
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REPULSIVE ENERGY = 0.3479008717
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TOTAL ENERGY = -11.3398774049
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