mirror of
https://github.com/nwchemgit/nwchem.git
synced 2026-07-27 13:45:27 -04:00
910 lines
13 KiB
Text
910 lines
13 KiB
Text
basis h_cc-pvdz-uncon
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h s
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13.01000000 0.01968500
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h s
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1.96200000 0.13797700
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h s
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0.44460000 0.47814800
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h s
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0.12200000 0.50124000
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h s
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0.12200000 1.00000000
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h p
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0.72700000 1.00000000
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end
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# d fn from most diffuse p*p
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basis h_cc-pvdz-uncon-d
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h s
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13.01000000 0.01968500
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h s
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1.96200000 0.13797700
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h s
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0.44460000 0.47814800
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h s
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0.12200000 0.50124000
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h s
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0.12200000 1.00000000
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h p
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0.72700000 1.00000000
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h d
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1.454 1.0
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end
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# p fn from most diffuse p*p
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# d fn from most diffuse p*p
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basis h_cc-pvdz-uncon-pd
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h s
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13.01000000 0.01968500
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h s
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1.96200000 0.13797700
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h s
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0.44460000 0.47814800
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h s
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0.12200000 0.50124000
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h s
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0.12200000 1.00000000
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h p
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0.72700000 1.00000000
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h p
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1.454 1.0
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h d
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1.454 1.0
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end
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# p fn from most diffuse p*p
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# d fn from most diffuse p*p
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# p fn from tighest s*p
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basis h_cc-pvdz-uncon-2pd
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h s
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13.01000000 0.01968500
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h s
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1.96200000 0.13797700
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h s
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0.44460000 0.47814800
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h s
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0.12200000 0.50124000
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h s
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0.12200000 1.00000000
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h p
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0.72700000 1.00000000
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h p
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1.454 1.0
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h d
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1.454 1.0
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h p
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13.737 1.0
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end
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# p fn from most diffuse p*p
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# d fn from most diffuse p*p
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# s fn from tighest s*s
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basis h_cc-pvdz-uncon-spd
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h s
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13.01000000 0.01968500
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h s
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1.96200000 0.13797700
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h s
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0.44460000 0.47814800
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h s
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0.12200000 0.50124000
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h s
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0.12200000 1.00000000
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h p
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0.72700000 1.00000000
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h p
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1.454 1.0
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h d
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1.454 1.0
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h s
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26.02 1.0
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end
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basis c_cc-pvdz-uncon
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c s
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6665.00000000 0.00069200
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c s
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1000.00000000 0.00532900
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c s
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228.00000000 0.02707700
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c s
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64.71000000 0.10171800
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c s
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21.06000000 0.27474000
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c s
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7.49500000 0.44856400
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c s
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2.79700000 0.28507400
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c s
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0.52150000 0.01520400
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c s
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0.15960000 -0.00319100
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c p
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9.43900000 0.03810900
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c p
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2.00200000 0.20948000
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c p
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0.54560000 0.50855700
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c p
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0.15170000 0.46884200
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c d
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0.55000000 1.00000000
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end
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# d fn from most diffuse p*p
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# f fn from most diffuse d*d
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basis c_cc-pvdz-uncon-df
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c s
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6665.00000000 0.00069200
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c s
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1000.00000000 0.00532900
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c s
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228.00000000 0.02707700
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c s
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64.71000000 0.10171800
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c s
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21.06000000 0.27474000
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c s
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7.49500000 0.44856400
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c s
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2.79700000 0.28507400
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c s
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0.52150000 0.01520400
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c s
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0.15960000 -0.00319100
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c p
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9.43900000 0.03810900
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c p
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2.00200000 0.20948000
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c p
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0.54560000 0.50855700
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c p
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0.15170000 0.46884200
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c d
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0.55000000 1.00000000
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c d
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0.3034 1.0
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c f
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1.1 1.0
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end
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# d fn from most diffuse p*p
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# f fn from most diffuse d*d
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# d fn from tighest p*p
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basis c_cc-pvdz-uncon-2df
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c s
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6665.00000000 0.00069200
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c s
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1000.00000000 0.00532900
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c s
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228.00000000 0.02707700
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c s
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64.71000000 0.10171800
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c s
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21.06000000 0.27474000
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c s
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7.49500000 0.44856400
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c s
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2.79700000 0.28507400
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c s
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0.52150000 0.01520400
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c s
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0.15960000 -0.00319100
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c p
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9.43900000 0.03810900
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c p
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2.00200000 0.20948000
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c p
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0.54560000 0.50855700
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c p
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0.15170000 0.46884200
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c d
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0.55000000 1.00000000
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c d
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0.3034 1.0
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c f
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1.1 1.0
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c d
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18.878 1.0
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end
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# d fn from most diffuse p*p
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# f fn from most diffuse d*d
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# d fn from most diffuse d*d
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basis c_cc-pvdz-uncon-2df-a
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c s
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6665.00000000 0.00069200
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c s
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1000.00000000 0.00532900
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c s
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228.00000000 0.02707700
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c s
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64.71000000 0.10171800
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c s
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21.06000000 0.27474000
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c s
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7.49500000 0.44856400
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c s
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2.79700000 0.28507400
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c s
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0.52150000 0.01520400
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c s
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0.15960000 -0.00319100
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c p
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9.43900000 0.03810900
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c p
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2.00200000 0.20948000
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c p
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0.54560000 0.50855700
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c p
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0.15170000 0.46884200
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c d
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0.55000000 1.00000000
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c d
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0.3034 1.0
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c f
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1.1 1.0
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c d
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1.1 1.0
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end
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# d fn from first three most significant p*p
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# f fn from most diffuse d*d
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basis c_cc-pvdz-uncon-3df-a
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c s
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6665.00000000 0.00069200
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c s
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1000.00000000 0.00532900
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c s
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228.00000000 0.02707700
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c s
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64.71000000 0.10171800
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c s
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21.06000000 0.27474000
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c s
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7.49500000 0.44856400
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c s
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2.79700000 0.28507400
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c s
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0.52150000 0.01520400
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c s
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0.15960000 -0.00319100
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c p
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9.43900000 0.03810900
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c p
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2.00200000 0.20948000
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c p
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0.54560000 0.50855700
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c p
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0.15170000 0.46884200
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c d
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0.55000000 1.00000000
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c d
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0.3034 1.0
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c f
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1.1 1.0
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c d
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1.1 1.0
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c d
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2.5476 1.0
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end
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# s & p half of most diffuse exponents
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# d fn from first three most significant p*p
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# f fn from most diffuse d*d
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basis c_cc-pvdz-uncon-sp3df-a
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c s
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6665.00000000 0.00069200
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c s
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1000.00000000 0.00532900
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c s
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228.00000000 0.02707700
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c s
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64.71000000 0.10171800
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c s
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21.06000000 0.27474000
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c s
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7.49500000 0.44856400
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c s
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2.79700000 0.28507400
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c s
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0.52150000 0.01520400
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c s
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0.15960000 -0.00319100
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c p
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9.43900000 0.03810900
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c p
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2.00200000 0.20948000
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c p
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0.54560000 0.50855700
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c p
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0.15170000 0.46884200
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c d
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0.55000000 1.00000000
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c d
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0.3034 1.0
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c f
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1.1 1.0
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c d
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1.1 1.0
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c d
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2.5476 1.0
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c s
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0.08 1.0
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c p
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0.075 1.0
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end
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# d fn from most diffuse p*p
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# f fn from most diffuse d*d
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# s fn from tightest s*s
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# p fn from tightest p*p
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basis c_cc-pvdz-uncon-spdf
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c s
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6665.00000000 0.00069200
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c s
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1000.00000000 0.00532900
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c s
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228.00000000 0.02707700
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c s
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64.71000000 0.10171800
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c s
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21.06000000 0.27474000
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c s
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7.49500000 0.44856400
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c s
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2.79700000 0.28507400
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c s
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0.52150000 0.01520400
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c s
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0.15960000 -0.00319100
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c p
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9.43900000 0.03810900
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c p
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2.00200000 0.20948000
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c p
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0.54560000 0.50855700
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c p
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0.15170000 0.46884200
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c d
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0.55000000 1.00000000
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c d
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0.3034 1.0
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c f
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1.1 1.0
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c s
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13330.0 1.0
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c p
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18.878 1.0
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end
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basis o_cc-pvdz-uncon
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o s
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11720.00000000 0.00071000
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o s
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1759.00000000 0.00547000
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o s
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400.80000000 0.02783700
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o s
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113.70000000 0.10480000
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o s
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37.03000000 0.28306200
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o s
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13.27000000 0.44871900
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o s
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5.02500000 0.27095200
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o s
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1.01300000 0.01545800
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o s
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0.30230000 -0.00258500
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o p
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17.70000000 0.04301800
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o p
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3.85400000 0.22891300
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o p
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1.04600000 0.50872800
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o p
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0.27530000 0.46053100
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o d
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1.18500000 1.00000000
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end
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# d fn from most diffuse p*p
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# f fn from most diffuse d*d
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basis o_cc-pvdz-uncon-df
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o s
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11720.00000000 0.00071000
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o s
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1759.00000000 0.00547000
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o s
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400.80000000 0.02783700
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o s
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113.70000000 0.10480000
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o s
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37.03000000 0.28306200
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o s
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13.27000000 0.44871900
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o s
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5.02500000 0.27095200
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o s
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1.01300000 0.01545800
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o s
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0.30230000 -0.00258500
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o p
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17.70000000 0.04301800
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o p
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3.85400000 0.22891300
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o p
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1.04600000 0.50872800
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o p
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0.27530000 0.46053100
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o d
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1.18500000 1.00000000
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o d
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0.5506 1.0
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o f
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2.370 1.0
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end
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# d fn from most diffuse p*p
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# f fn from most diffuse d*d
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# d fn from tighest p*p
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basis o_cc-pvdz-uncon-2df
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o s
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11720.00000000 0.00071000
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o s
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1759.00000000 0.00547000
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o s
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400.80000000 0.02783700
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o s
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113.70000000 0.10480000
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o s
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37.03000000 0.28306200
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o s
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13.27000000 0.44871900
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o s
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5.02500000 0.27095200
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o s
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1.01300000 0.01545800
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o s
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0.30230000 -0.00258500
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o p
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17.70000000 0.04301800
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o p
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3.85400000 0.22891300
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o p
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1.04600000 0.50872800
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o p
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0.27530000 0.46053100
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o d
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1.18500000 1.00000000
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o d
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0.5506 1.0
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o f
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2.370 1.0
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o d
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35.4 1.0
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end
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# d fn from most diffuse p*p
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# f fn from most diffuse d*d
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# d fn from most diffuse d*d
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basis o_cc-pvdz-uncon-2df-a
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o s
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11720.00000000 0.00071000
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o s
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1759.00000000 0.00547000
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o s
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400.80000000 0.02783700
|
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o s
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|
113.70000000 0.10480000
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o s
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37.03000000 0.28306200
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o s
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13.27000000 0.44871900
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o s
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5.02500000 0.27095200
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o s
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1.01300000 0.01545800
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o s
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0.30230000 -0.00258500
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o p
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17.70000000 0.04301800
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o p
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3.85400000 0.22891300
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o p
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1.04600000 0.50872800
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o p
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0.27530000 0.46053100
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o d
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|
1.18500000 1.00000000
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o d
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0.5506 1.0
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o f
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2.370 1.0
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o d
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2.370 1.0
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end
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# d fn from three most important p*p
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# f fn from most diffuse d*d
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basis o_cc-pvdz-uncon-3df-a
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o s
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11720.00000000 0.00071000
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o s
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1759.00000000 0.00547000
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o s
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|
400.80000000 0.02783700
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|
o s
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|
113.70000000 0.10480000
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|
o s
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|
37.03000000 0.28306200
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|
o s
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|
13.27000000 0.44871900
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|
o s
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|
5.02500000 0.27095200
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o s
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|
1.01300000 0.01545800
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o s
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|
0.30230000 -0.00258500
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o p
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|
17.70000000 0.04301800
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o p
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|
3.85400000 0.22891300
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o p
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|
1.04600000 0.50872800
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o p
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|
0.27530000 0.46053100
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o d
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|
1.18500000 1.00000000
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o d
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|
0.5506 1.0
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o f
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2.370 1.0
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o d
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2.370 1.0
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o d
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4.900 1.0
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end
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# diffuse s & p at 1/2 lowest exponent
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# d fn from three most important p*p
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# f fn from most diffuse d*d
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basis o_cc-pvdz-uncon-sp3df-a
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o s
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11720.00000000 0.00071000
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o s
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1759.00000000 0.00547000
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o s
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|
400.80000000 0.02783700
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o s
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|
113.70000000 0.10480000
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o s
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37.03000000 0.28306200
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o s
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13.27000000 0.44871900
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o s
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5.02500000 0.27095200
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o s
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1.01300000 0.01545800
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o s
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0.30230000 -0.00258500
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o p
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17.70000000 0.04301800
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o p
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3.85400000 0.22891300
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o p
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1.04600000 0.50872800
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o p
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0.27530000 0.46053100
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o d
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1.18500000 1.00000000
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o d
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0.5506 1.0
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o f
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2.370 1.0
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o d
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|
2.370 1.0
|
|
o d
|
|
4.900 1.0
|
|
o s
|
|
0.15 1.0
|
|
o p
|
|
0.135 1.0
|
|
end
|
|
# d fn from most diffuse p*p
|
|
# f fn from most diffuse d*d
|
|
# s fn from tightest s*s
|
|
# p fn from tightest p*p
|
|
basis o_cc-pvdz-uncon-spdf
|
|
o s
|
|
11720.00000000 0.00071000
|
|
o s
|
|
1759.00000000 0.00547000
|
|
o s
|
|
400.80000000 0.02783700
|
|
o s
|
|
113.70000000 0.10480000
|
|
o s
|
|
37.03000000 0.28306200
|
|
o s
|
|
13.27000000 0.44871900
|
|
o s
|
|
5.02500000 0.27095200
|
|
o s
|
|
1.01300000 0.01545800
|
|
o s
|
|
0.30230000 -0.00258500
|
|
o p
|
|
17.70000000 0.04301800
|
|
o p
|
|
3.85400000 0.22891300
|
|
o p
|
|
1.04600000 0.50872800
|
|
o p
|
|
0.27530000 0.46053100
|
|
o d
|
|
1.18500000 1.00000000
|
|
o d
|
|
0.5506 1.0
|
|
o f
|
|
2.370 1.0
|
|
o s
|
|
23440.0 1.0
|
|
o p
|
|
35.4 1.0
|
|
end
|
|
basis f_cc-pvdz-uncon
|
|
f s
|
|
14710.00000000 0.00072100
|
|
f s
|
|
2207.00000000 0.00555300
|
|
f s
|
|
502.80000000 0.02826700
|
|
f s
|
|
142.60000000 0.10644400
|
|
f s
|
|
46.47000000 0.28681400
|
|
f s
|
|
16.70000000 0.44864100
|
|
f s
|
|
6.35600000 0.26476100
|
|
f s
|
|
1.31600000 0.01533300
|
|
f s
|
|
0.38970000 -0.00233200
|
|
f p
|
|
22.67000000 0.04487800
|
|
f p
|
|
4.97700000 0.23571800
|
|
f p
|
|
1.34700000 0.50852100
|
|
f p
|
|
0.34710000 0.45812000
|
|
f d
|
|
1.64000000 1.00000000
|
|
end
|
|
# d fn from most diffuse p*p
|
|
# f fn from most diffuse d*d
|
|
basis f_cc-pvdz-uncon-df
|
|
f s
|
|
14710.00000000 0.00072100
|
|
f s
|
|
2207.00000000 0.00555300
|
|
f s
|
|
502.80000000 0.02826700
|
|
f s
|
|
142.60000000 0.10644400
|
|
f s
|
|
46.47000000 0.28681400
|
|
f s
|
|
16.70000000 0.44864100
|
|
f s
|
|
6.35600000 0.26476100
|
|
f s
|
|
1.31600000 0.01533300
|
|
f s
|
|
0.38970000 -0.00233200
|
|
f p
|
|
22.67000000 0.04487800
|
|
f p
|
|
4.97700000 0.23571800
|
|
f p
|
|
1.34700000 0.50852100
|
|
f p
|
|
0.34710000 0.45812000
|
|
f d
|
|
1.64000000 1.00000000
|
|
f d
|
|
0.6942 1.0
|
|
f f
|
|
3.28 1.0
|
|
end
|
|
# d fn from most diffuse p*p
|
|
# f fn from most diffuse d*d
|
|
# d fn from tighest p*p
|
|
basis f_cc-pvdz-uncon-2df
|
|
f s
|
|
14710.00000000 0.00072100
|
|
f s
|
|
2207.00000000 0.00555300
|
|
f s
|
|
502.80000000 0.02826700
|
|
f s
|
|
142.60000000 0.10644400
|
|
f s
|
|
46.47000000 0.28681400
|
|
f s
|
|
16.70000000 0.44864100
|
|
f s
|
|
6.35600000 0.26476100
|
|
f s
|
|
1.31600000 0.01533300
|
|
f s
|
|
0.38970000 -0.00233200
|
|
f p
|
|
22.67000000 0.04487800
|
|
f p
|
|
4.97700000 0.23571800
|
|
f p
|
|
1.34700000 0.50852100
|
|
f p
|
|
0.34710000 0.45812000
|
|
f d
|
|
1.64000000 1.00000000
|
|
f d
|
|
0.6942 1.0
|
|
f f
|
|
3.28 1.0
|
|
f d
|
|
45.34 1.0
|
|
end
|
|
# d fn from most diffuse p*p
|
|
# f fn from most diffuse d*d
|
|
# d fn from most diffuse d*d
|
|
basis f_cc-pvdz-uncon-2df-a
|
|
f s
|
|
14710.00000000 0.00072100
|
|
f s
|
|
2207.00000000 0.00555300
|
|
f s
|
|
502.80000000 0.02826700
|
|
f s
|
|
142.60000000 0.10644400
|
|
f s
|
|
46.47000000 0.28681400
|
|
f s
|
|
16.70000000 0.44864100
|
|
f s
|
|
6.35600000 0.26476100
|
|
f s
|
|
1.31600000 0.01533300
|
|
f s
|
|
0.38970000 -0.00233200
|
|
f p
|
|
22.67000000 0.04487800
|
|
f p
|
|
4.97700000 0.23571800
|
|
f p
|
|
1.34700000 0.50852100
|
|
f p
|
|
0.34710000 0.45812000
|
|
f d
|
|
1.64000000 1.00000000
|
|
f d
|
|
0.6942 1.0
|
|
f f
|
|
3.28 1.0
|
|
f d
|
|
3.28 1.0
|
|
end
|
|
# d fn from three most important p*p
|
|
# f fn from most diffuse d*d
|
|
basis f_cc-pvdz-uncon-3df-a
|
|
f s
|
|
14710.00000000 0.00072100
|
|
f s
|
|
2207.00000000 0.00555300
|
|
f s
|
|
502.80000000 0.02826700
|
|
f s
|
|
142.60000000 0.10644400
|
|
f s
|
|
46.47000000 0.28681400
|
|
f s
|
|
16.70000000 0.44864100
|
|
f s
|
|
6.35600000 0.26476100
|
|
f s
|
|
1.31600000 0.01533300
|
|
f s
|
|
0.38970000 -0.00233200
|
|
f p
|
|
22.67000000 0.04487800
|
|
f p
|
|
4.97700000 0.23571800
|
|
f p
|
|
1.34700000 0.50852100
|
|
f p
|
|
0.34710000 0.45812000
|
|
f d
|
|
1.64000000 1.00000000
|
|
f d
|
|
0.6942 1.0
|
|
f f
|
|
3.28 1.0
|
|
f d
|
|
3.28 1.0
|
|
f d
|
|
6.324 1.0
|
|
end
|
|
# s & p half of most diffuse in basis
|
|
# d fn from three most important p*p
|
|
# f fn from most diffuse d*d
|
|
basis f_cc-pvdz-uncon-sp3df-a
|
|
f s
|
|
14710.00000000 0.00072100
|
|
f s
|
|
2207.00000000 0.00555300
|
|
f s
|
|
502.80000000 0.02826700
|
|
f s
|
|
142.60000000 0.10644400
|
|
f s
|
|
46.47000000 0.28681400
|
|
f s
|
|
16.70000000 0.44864100
|
|
f s
|
|
6.35600000 0.26476100
|
|
f s
|
|
1.31600000 0.01533300
|
|
f s
|
|
0.38970000 -0.00233200
|
|
f p
|
|
22.67000000 0.04487800
|
|
f p
|
|
4.97700000 0.23571800
|
|
f p
|
|
1.34700000 0.50852100
|
|
f p
|
|
0.34710000 0.45812000
|
|
f d
|
|
1.64000000 1.00000000
|
|
f d
|
|
0.6942 1.0
|
|
f f
|
|
3.28 1.0
|
|
f d
|
|
3.28 1.0
|
|
f d
|
|
6.324 1.0
|
|
f s
|
|
0.195 1.0
|
|
f p
|
|
0.1735 1.0
|
|
end
|
|
# d fn from most diffuse p*p
|
|
# f fn from most diffuse d*d
|
|
# s fn from tightest s*s
|
|
# p fn from tightest p*p
|
|
basis f_cc-pvdz-uncon-spdf
|
|
f s
|
|
14710.00000000 0.00072100
|
|
f s
|
|
2207.00000000 0.00555300
|
|
f s
|
|
502.80000000 0.02826700
|
|
f s
|
|
142.60000000 0.10644400
|
|
f s
|
|
46.47000000 0.28681400
|
|
f s
|
|
16.70000000 0.44864100
|
|
f s
|
|
6.35600000 0.26476100
|
|
f s
|
|
1.31600000 0.01533300
|
|
f s
|
|
0.38970000 -0.00233200
|
|
f p
|
|
22.67000000 0.04487800
|
|
f p
|
|
4.97700000 0.23571800
|
|
f p
|
|
1.34700000 0.50852100
|
|
f p
|
|
0.34710000 0.45812000
|
|
f d
|
|
1.64000000 1.00000000
|
|
f d
|
|
0.6942 1.0
|
|
f f
|
|
3.28 1.0
|
|
f s
|
|
29420.0 1.0
|
|
f p
|
|
45.34 1.0
|
|
end
|