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inputname.inp
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inputname.inp
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Input file with LEEDMOL`s One Ring 1.0 parameters
--------------------------------------------------------------------------------------------------------------------
Type of calculation:
Optimization of Omega by the J-gap method (X) | Geometry optimization () |Single Point Calculation () |
--------------------------------------------------------------------------------------------------------------------
Optimization checkpoint file = teste.chk
--------------------------------------------------------------------------------------------------------------------
Which calculation system will be used? Choose X between parentheses.
Cluster IQ-UnB () | Cluster Gatech (X) | Generic Desktop System ()
--------------------------------------------------------------------------------------------------------------------
System parameters:
If the parameter does not apply, just leave it blank.
E-mail: lopes.th.o@gmail.com
Cluster Name: optimusforce-6
Memory (in GB): 2
Number of Cores: 4
--------------------------------------------------------------------------------------------------------------------
Level of Theory:
Metyhod: "lc-wpbe" | Basis Set: "6-311+G(d)"
Additional keywords: "scf(tight,maxcycles=5000) int=ultrafine "
--------------------------------------------------------------------------------------------------------------------
Molecular System Details:
Charge: 0 | Multiplicity: 1
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What are the Omega values in the initial range?
If you did not indicate Omega Optimization in the calculation type area, ignore.
Initial value of omega range: 0.05
Final value of the omega range: 0.50
--------------------------------------------------------------------------------------------------------------------
Researcher's Personal Information:
name: Thiago Oliveira Lopes
mail: lopes.th.o@gmail.com
University: UnB
--------------------------------------------------------------------------------------------------------------------
Molecular geometry:
Cartesian (X) | z-matrix () - Atomic symbol (X) | Atomic number ()
#geometry start
C -5.26629600 0.71597700 1.63564800
C -5.65950100 0.55066100 0.26725100
C -4.62559200 0.49405000 -0.69587000
C -3.29812900 0.61823700 -0.32353100
C -2.91585100 0.79412200 1.02334100
C -3.94219000 0.83765100 1.99057000
O -2.34270000 0.56989300 -1.31053500
C -0.92907300 0.67516500 -1.05853500
C -0.56480900 0.82868500 0.34020000
C -1.53467600 0.91129600 1.30539100
N -6.98841500 0.45730400 -0.08489800
O -0.22045800 0.63887300 -2.05561000
C 0.83133500 1.07478900 0.80422400
O 1.00805000 1.68466800 1.87934200
N 1.92072400 0.66075300 0.01193900
C 1.91693900 -0.62063400 -0.74713800
C 3.31831600 -1.29121200 -0.72824900
O 3.70199500 -1.96293500 -1.69770100
N 4.01150800 -1.15826000 0.43829500
C 5.36298800 -1.72779100 0.57375200
C 6.46337600 -0.65117300 0.46598900
C 7.87507900 -1.26126100 0.59855300
C 8.98266100 -0.19226300 0.48199300
C -7.25844400 -1.38029200 -1.78922100
C -7.36833400 0.12853900 -1.47756800
C -9.47338900 0.53979500 0.48419200
C -8.02238600 0.45550800 0.98719300
C 3.00771100 1.57692400 -0.23548300
C 3.65104600 1.55407900 -1.48549000
C 4.71000500 2.42070100 -1.75162300
C 5.13845700 3.33692700 -0.78930300
C 4.49187900 3.37283600 0.44679200
C 3.44169400 2.50038700 0.73171400
C 0.95008200 -1.64923500 -0.16068700
C 0.06693300 -2.31798900 -1.01528000
C -0.76967300 -3.32268600 -0.52385400
C -0.73008300 -3.66814900 0.82762900
C 0.15736900 -3.00956900 1.68418200
C 0.99982800 -2.01420400 1.19163700
H -6.01487000 0.74164800 2.41187700
H -4.82728600 0.35466100 -1.74521000
H -3.67387800 0.96423500 3.03366000
H -1.20419900 1.08649200 2.32333300
H 1.65601500 -0.45811500 -1.79025500
H 3.69990700 -0.46917000 1.11390300
H 5.44072000 -2.25865600 1.53013800
H 5.45844400 -2.44598100 -0.24476500
H 6.36217600 -0.14339300 -0.49991500
H 6.31561200 0.10600400 1.24787000
H 7.96064100 -1.77378000 1.56651200
H 8.01373200 -2.02001100 -0.18299500
H 9.97698600 -0.64256500 0.57728300
H 8.92535600 0.31373300 -0.48855600
H 8.87085400 0.56440800 1.26739800
H -7.52072400 -1.56874200 -2.83606000
H -6.23913600 -1.73583300 -1.61313400
H -7.93963500 -1.95197800 -1.15036400
H -8.39022500 0.46925900 -1.63974800
H -6.73522400 0.70542700 -2.15722900
H -10.13420000 0.58633500 1.35650400
H -9.63446400 1.44342300 -0.11104300
H -9.75705000 -0.33714700 -0.10460400
H -7.91066500 -0.44422200 1.60932100
H -7.83984200 1.32282400 1.63164900
H 3.33211800 0.86055100 -2.25091400
H 5.19113200 2.38339900 -2.72230800
H 5.96049300 4.01036700 -1.00049700
H 4.80929500 4.07904000 1.20585700
H 2.93548500 2.52444800 1.68320000
H 0.02071200 -2.02928200 -2.05808800
H -1.45133300 -3.83064800 -1.19617000
H -1.38069300 -4.44538000 1.21163800
H 0.19950200 -3.27937400 2.73330300
H 1.69879500 -1.52377000 1.85657600
#end of geometry
------------------------------------- END OF FILE ------------------------------------------