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- start QscR
- set geom:dont_verify .true.
- geometry units angstroms print xyz autosym
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- C 22.47000 -9.79800 20.35900
- C 21.36900 -10.29700 19.42600
- C 21.09600 -11.78000 19.70800
- C 22.75900 -11.00900 21.17700
- O 23.54400 -11.04700 22.10600
- O 21.99100 -12.15300 20.75300
- H 20.56000 -9.77800 19.55700
- H 21.63600 -10.17700 18.50100
- H 20.17400 -11.91900 19.97500
- H 21.24600 -12.31800 18.91500
- H 30.11700 -3.93000 16.01000
- H 31.31100 -3.18400 16.73500
- H 31.48600 -3.69900 15.24800
- H 31.38200 -5.91500 15.99500
- H 32.55800 -5.18100 16.70900
- H 30.00500 -5.55100 17.90100
- H 31.25000 -6.41700 18.26600
- H 32.34100 -4.34200 18.95800
- H 30.94700 -3.65500 18.83000
- H 31.56300 -5.73300 20.66000
- H 31.25900 -4.25700 21.06100
- H 29.02700 -4.47700 20.57200
- H 29.26100 -5.79300 19.76800
- H 29.74900 -6.96300 21.74200
- H 29.67000 -5.64800 22.57700
- H 27.53300 -5.92500 22.86400
- H 27.30300 -5.91000 21.32100
- H 28.08600 -8.31400 21.47700
- H 27.61400 -8.18000 22.95700
- H 26.29100 -7.92000 19.58500
- H 26.01000 -9.37000 20.08500
- H 23.87400 -9.81500 18.91400
- H 22.22500 -9.03100 20.90000
- O 43.98300 25.50900 8.34600
- O 36.52800 15.22200 -0.95300
- O 19.56100 27.43400 8.89300
- O 43.63400 4.35100 3.62400
- O 17.42700 18.77100 -1.99500
- O 30.01300 27.22000 4.97600
- O 50.29500 -21.71600 4.87000
- O 41.57900 18.77200 -4.77200
- O 40.97800 18.87300 -7.18300
- O 42.86900 -6.28700 10.59700
- O 37.15000 16.79400 -14.05400
- O 41.91200 -3.12500 10.65800
- O 38.10700 -4.70400 5.34500
- O 39.15200 -12.64200 -6.98900
- O 57.09700 -13.91400 14.18300
- O 48.16400 3.55100 5.46100
- O 29.24700 21.48200 23.62100
- O 55.22900 13.73600 23.78600
- O 35.27800 -2.46400 30.75600
- O 39.52900 -2.96400 8.85800
- end
- basis
- * library 6-31G*
- end
- scf
- vectors output QscR.movecs
- end
- dplot
- TITLE HOMO
- vectors QscR.movecs
- LimitXYZ
- -31.0 77.0 20
- -31.0 77.0 20
- -31.0 77.0 20
- spin total
- gaussian
- output QscR.cube
- end
- task scf
- task dplot
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