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kilian 2026-06-11 12:12:41 +02:00
parent 3b7d785b24
commit 623da7c7f1
5 changed files with 143 additions and 0 deletions
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5
TMS/orca.inp Normal file
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!PBE D4 DEF2-SVP OPT
%PAL NPROCS 10 END
* xyzfile 0 1 orca.xyz

19
TMS/orca.xyz Normal file
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17
Coordinates from ORCA-job orca E -448.596882601830
Si 0.00000000687672 -0.00000000400465 -0.00000001520414
C 1.09444558691234 1.09444559882385 1.09444562027516
H 1.74907808886297 1.74907810920521 0.48220657114305
H 1.74907806587869 0.48220652449246 1.74907812881175
H 0.48220649334731 1.74907808393880 1.74907811133019
C -1.09444558912848 -1.09444559570982 1.09444561717547
H -1.74907808562574 -0.48220651258168 1.74907810448338
H -1.74907807843378 -1.74907810723762 0.48220655429348
H -0.48220651191463 -1.74907807998596 1.74907812258056
C 1.09444560961669 -1.09444562224516 -1.09444562623780
H 0.48220653098404 -1.74907813158252 -1.74907810523534
H 1.74907808410934 -0.48220655020552 -1.74907814500605
H 1.74907812420289 -1.74907810740527 -0.48220656061335
C -1.09444560337117 1.09444561488623 -1.09444561597028
H -1.74907811453749 0.48220655325400 -1.74907810906582
H -1.74907807980310 1.74907812280486 -0.48220653363142
H -0.48220652797661 1.74907810355280 -1.74907811912885

5
TMS/orca_nmr.inp Normal file
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!TPSS pcSseg-3 autoaux tightscf NMR
%PAL NPROCS 10 END
*xyzfile 0 1 orca_opt.xyz

19
TMS/orca_opt.xyz Normal file
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17
Si 0.000000 -0.000000 -0.000000
C 1.094446 1.094446 1.094446
H 1.749078 1.749078 0.482207
H 1.749078 0.482207 1.749078
H 0.482206 1.749078 1.749078
C -1.094446 -1.094446 1.094446
H -1.749078 -0.482207 1.749078
H -1.749078 -1.749078 0.482207
H -0.482207 -1.749078 1.749078
C 1.094446 -1.094446 -1.094446
H 0.482207 -1.749078 -1.749078
H 1.749078 -0.482207 -1.749078
H 1.749078 -1.749078 -0.482207
C -1.094446 1.094446 -1.094446
H -1.749078 0.482207 -1.749078
H -1.749078 1.749078 -0.482207
H -0.482207 1.749078 -1.749078

95
TMS/orca_trj.xyz Normal file
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17
Coordinates from ORCA-job orca E -448.595341262540
Si 0.000000 0.000000 0.000000
C 1.089797 1.089797 1.089797
H 1.736724 1.736724 0.486804
H 1.736724 0.486804 1.736724
H 0.486804 1.736724 1.736724
C -1.089797 -1.089797 1.089797
H -1.736724 -0.486804 1.736724
H -1.736724 -1.736724 0.486804
H -0.486804 -1.736724 1.736724
C 1.089797 -1.089797 -1.089797
H 0.486804 -1.736724 -1.736724
H 1.736724 -0.486804 -1.736724
H 1.736724 -1.736724 -0.486804
C -1.089797 1.089797 -1.089797
H -1.736724 0.486804 -1.736724
H -1.736724 1.736724 -0.486804
H -0.486804 1.736724 -1.736724
17
Coordinates from ORCA-job orca E -448.596853103982
Si 0.000000 -0.000000 0.000000
C 1.091819 1.091819 1.091819
H 1.746332 1.746332 0.480377
H 1.746332 0.480377 1.746332
H 0.480377 1.746332 1.746332
C -1.091819 -1.091819 1.091819
H -1.746332 -0.480377 1.746332
H -1.746332 -1.746332 0.480377
H -0.480377 -1.746332 1.746332
C 1.091819 -1.091819 -1.091819
H 0.480377 -1.746332 -1.746332
H 1.746332 -0.480377 -1.746332
H 1.746332 -1.746332 -0.480377
C -1.091819 1.091819 -1.091819
H -1.746332 0.480377 -1.746332
H -1.746332 1.746332 -0.480377
H -0.480377 1.746332 -1.746332
17
Coordinates from ORCA-job orca E -448.596874200582
Si 0.000000 -0.000000 -0.000000
C 1.093002 1.093002 1.093002
H 1.747862 1.747862 0.481115
H 1.747862 0.481115 1.747862
H 0.481115 1.747862 1.747862
C -1.093002 -1.093002 1.093002
H -1.747862 -0.481115 1.747862
H -1.747862 -1.747862 0.481115
H -0.481115 -1.747862 1.747862
C 1.093002 -1.093002 -1.093002
H 0.481115 -1.747862 -1.747862
H 1.747862 -0.481115 -1.747862
H 1.747862 -1.747862 -0.481115
C -1.093002 1.093002 -1.093002
H -1.747862 0.481115 -1.747862
H -1.747862 1.747862 -0.481115
H -0.481115 1.747862 -1.747862
17
Coordinates from ORCA-job orca E -448.596882041137
Si 0.000000 -0.000000 -0.000000
C 1.094239 1.094239 1.094239
H 1.749037 1.749037 0.482109
H 1.749037 0.482109 1.749037
H 0.482109 1.749037 1.749037
C -1.094239 -1.094239 1.094239
H -1.749037 -0.482109 1.749037
H -1.749037 -1.749037 0.482109
H -0.482109 -1.749037 1.749037
C 1.094239 -1.094239 -1.094239
H 0.482109 -1.749037 -1.749037
H 1.749037 -0.482109 -1.749037
H 1.749037 -1.749037 -0.482109
C -1.094239 1.094239 -1.094239
H -1.749037 0.482109 -1.749037
H -1.749037 1.749037 -0.482109
H -0.482109 1.749037 -1.749037
17
Coordinates from ORCA-job orca E -448.596882601830
Si 0.000000 -0.000000 -0.000000
C 1.094446 1.094446 1.094446
H 1.749078 1.749078 0.482207
H 1.749078 0.482207 1.749078
H 0.482206 1.749078 1.749078
C -1.094446 -1.094446 1.094446
H -1.749078 -0.482207 1.749078
H -1.749078 -1.749078 0.482207
H -0.482207 -1.749078 1.749078
C 1.094446 -1.094446 -1.094446
H 0.482207 -1.749078 -1.749078
H 1.749078 -0.482207 -1.749078
H 1.749078 -1.749078 -0.482207
C -1.094446 1.094446 -1.094446
H -1.749078 0.482207 -1.749078
H -1.749078 1.749078 -0.482207
H -0.482207 1.749078 -1.749078