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Documentation in configure
This commit is contained in:
parent
1191679173
commit
ad8adda841
14
configure
vendored
14
configure
vendored
@ -502,6 +502,20 @@ echo " (__)\ )\/\. "
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echo " ||----w | "
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echo " || || "
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echo "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~"
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echo ""
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echo "If you have PIP, you can install the Basis Sex Exchange command-line tool:"
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echo ""
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echo " ./configure -i bse"
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echo ""
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echo "Format is GAMESS/US, and combined sp, spd, ... contractions should be removed."
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echo "For example:"
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echo ""
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echo " bse get-basis --unc-spdf STO-3G gamess_us > sto-3g"
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echo ""
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echo "For help, run"
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echo ""
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echo " bse -h"
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echo ""
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printf "\e[m\n"
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@ -1,12 +1,9 @@
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Install in this directory the basis set files you use regularly.
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GAMESS US format is required.
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${QP_ROOT}/data/basis contains basis set files. Install here the basis set
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files you use regularly. GAMESS US format is required.
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Basis sets can be easily downloaded from the Basis Set Exchange Website
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https://www.basissetexchange.org , or using the command-line tool they
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provide.
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The `install.sh` script proposed in this directory will try to download and
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install the MolSSI-BSE / basis_set_exchange database, and provide a few common
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basis sets.
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1917
data/basis/3-21g
Normal file
1917
data/basis/3-21g
Normal file
File diff suppressed because it is too large
Load Diff
231
data/basis/4-31g
Normal file
231
data/basis/4-31g
Normal file
@ -0,0 +1,231 @@
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!----------------------------------------------------------------------
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! Basis Set Exchange
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! Version 2.1.0+44.g1191679.dirty
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! https://www.basissetexchange.org
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!----------------------------------------------------------------------
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! Basis set: 4-31G
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! Description: 4-31G valence double-zeta basis set
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! Role: orbital
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! Version: 1 (Data from Gaussian 09)
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!----------------------------------------------------------------------
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$DATA
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HYDROGEN
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S 3
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1 0.1873113696E+02 0.3349460434E-01
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2 0.2825394365E+01 0.2347269535E+00
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3 0.6401216923E+00 0.8137573261E+00
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S 1
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1 0.1612777588E+00 1.0000000
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HELIUM
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S 3
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||||
1 0.3842163400E+02 0.4013973935E-01
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2 0.5778030000E+01 0.2612460970E+00
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3 0.1241774000E+01 0.7931846246E+00
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S 1
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1 0.2979640000E+00 1.0000000
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BORON
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S 4
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1 0.3307528520E+03 0.1799417960E-01
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2 0.4984386500E+02 0.1246937000E+00
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3 0.1111705350E+02 0.4343353750E+00
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4 0.2922724310E+01 0.5609793740E+00
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S 3
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1 0.5681264621E+01 -0.1303870779E+00
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2 0.1454404593E+01 -0.2514343898E+00
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3 0.4283785757E+00 0.1205129199E+01
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S 1
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1 0.1442191733E+00 0.1000000000E+01
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P 3
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||||
1 0.5681264621E+01 0.6374292252E-01
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2 0.1454404593E+01 0.2761330531E+00
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3 0.4283785757E+00 0.7773865962E+00
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P 1
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1 0.1442191733E+00 0.1000000000E+01
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CARBON
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S 4
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1 0.4869669280E+03 0.1772582290E-01
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2 0.7337109420E+02 0.1234778670E+00
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3 0.1641345790E+02 0.4338754000E+00
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4 0.4344983560E+01 0.5615041970E+00
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S 3
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1 0.8673525310E+01 -0.1213837487E+00
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2 0.2096619260E+01 -0.2273384975E+00
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3 0.6046513290E+00 0.1185173917E+01
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S 1
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1 0.1835578298E+00 0.1000000000E+01
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P 3
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1 0.8673525310E+01 0.6354538411E-01
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2 0.2096619260E+01 0.2982677571E+00
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3 0.6046513290E+00 0.7621032281E+00
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P 1
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1 0.1835578298E+00 0.1000000000E+01
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NITROGEN
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S 4
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1 0.6712795030E+03 0.1759825111E-01
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2 0.1012016620E+03 0.1228462411E+00
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3 0.2269996590E+02 0.4337821414E+00
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4 0.6040609000E+01 0.5614182175E+00
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S 3
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1 0.1239359972E+02 -0.1174892991E+00
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2 0.2922382831E+01 -0.2139940162E+00
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3 0.8325280768E+00 0.1174502111E+01
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S 1
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1 0.2259641730E+00 0.1000000000E+01
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P 3
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1 0.1239359972E+02 0.6402034433E-01
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2 0.2922382831E+01 0.3112025551E+00
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3 0.8325280768E+00 0.7527482393E+00
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P 1
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1 0.2259641730E+00 0.1000000000E+01
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OXYGEN
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S 4
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1 0.8832728600E+03 0.1755062799E-01
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2 0.1331292800E+03 0.1228292230E+00
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3 0.2990640790E+02 0.4348835838E+00
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4 0.7978677160E+01 0.5600108038E+00
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S 3
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1 0.1619444664E+02 -0.1134010029E+00
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2 0.3780086022E+01 -0.1772864659E+00
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3 0.1070983575E+01 0.1150407929E+01
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S 1
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1 0.2838798407E+00 0.1000000000E+01
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P 3
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1 0.1619444664E+02 0.6854527471E-01
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2 0.3780086022E+01 0.3312254350E+00
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3 0.1070983575E+01 0.7346078781E+00
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P 1
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1 0.2838798407E+00 0.1000000000E+01
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FLUORINE
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S 4
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1 0.1126162690E+04 0.1747576090E-01
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2 0.1697431570E+03 0.1225230890E+00
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3 0.3818151120E+02 0.4349985020E+00
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4 0.1021203590E+02 0.5598121670E+00
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S 3
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1 0.2149536670E+02 -0.1110570795E+00
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2 0.4989777570E+01 -0.1683221018E+00
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3 0.1403573860E+01 0.1143625555E+01
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S 1
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1 0.3730318350E+00 0.1000000000E+01
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P 3
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1 0.2149536670E+02 0.6988875080E-01
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2 0.4989777570E+01 0.3393875100E+00
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3 0.1403573860E+01 0.7279589810E+00
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P 1
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1 0.3730318350E+00 0.1000000000E+01
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NEON
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S 4
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1 0.1397932080E+04 0.1742380540E-01
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2 0.2107697810E+03 0.1222727450E+00
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3 0.4746725690E+02 0.4350142320E+00
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4 0.1272262630E+02 0.5597146420E+00
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S 3
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1 0.2721303320E+02 -0.1096094387E+00
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2 0.6294134350E+01 -0.1641248895E+00
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3 0.1760051250E+01 0.1140151586E+01
|
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S 1
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1 0.4618669920E+00 0.1000000000E+01
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P 3
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1 0.2721303320E+02 0.7044030668E-01
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2 0.6294134350E+01 0.3439930469E+00
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3 0.1760051250E+01 0.7245149598E+00
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P 1
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1 0.4618669920E+00 0.1000000000E+01
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PHOSPHORUS
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S 4
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1 0.3018671780E+04 0.1852131372E-01
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2 0.4551271210E+03 0.1299048642E+00
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3 0.1023147300E+03 0.4551002886E+00
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4 0.2761784730E+02 0.5331318617E+00
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S 4
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1 0.1144294010E+03 -0.2475029613E-01
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2 0.2658229590E+02 -0.1350924601E+00
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3 0.7871888900E+01 0.2277360802E+00
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||||
4 0.2487857250E+01 0.8755931169E+00
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S 3
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1 0.5075061900E+02 -0.4511922338E-01
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2 0.1672862420E+01 -0.8504729971E+00
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3 0.6210974120E+00 0.1596285863E+01
|
||||
S 1
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1 0.1670160070E+00 0.1000000000E+01
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P 4
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1 0.1144294010E+03 0.2741400255E-01
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2 0.2658229590E+02 0.1690791423E+00
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3 0.7871888900E+01 0.4691020899E+00
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||||
4 0.2487857250E+01 0.5181530600E+00
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P 3
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||||
1 0.5075061900E+02 0.3779071215E-02
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2 0.1672862420E+01 -0.4634384093E-01
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||||
3 0.6210974120E+00 0.1033944300E+01
|
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P 1
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1 0.1670160070E+00 0.1000000000E+01
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SULFUR
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S 4
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1 0.3442124410E+04 0.1849212362E-01
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2 0.5189131000E+03 0.1298220221E+00
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3 0.1166909030E+03 0.4550417874E+00
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||||
4 0.3157164720E+02 0.5330083565E+00
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S 4
|
||||
1 0.1274405760E+03 -0.2726461062E-01
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2 0.2974766730E+02 -0.1424834151E+00
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||||
3 0.8834664280E+01 0.2597043522E+00
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||||
4 0.2817389820E+01 0.8525472955E+00
|
||||
S 3
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1 0.3729185370E+01 -0.2775315250E+00
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2 0.1406770170E+01 -0.4576434583E+00
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3 0.5481099690E+00 0.1431684280E+01
|
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S 1
|
||||
1 0.1703809050E+00 0.1000000000E+01
|
||||
P 4
|
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1 0.1274405760E+03 0.2915199954E-01
|
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2 0.2974766730E+02 0.1779596763E+00
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3 0.8834664280E+01 0.4836237127E+00
|
||||
4 0.2817389820E+01 0.4942553027E+00
|
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P 3
|
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1 0.3729185370E+01 -0.3375092634E-01
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2 0.1406770170E+01 0.1457110452E+00
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3 0.5481099690E+00 0.8982887442E+00
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P 1
|
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1 0.1703809050E+00 0.1000000000E+01
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CHLORINE
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S 4
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1 0.3910302690E+04 0.1837943112E-01
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2 0.5895518070E+03 0.1291401232E+00
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3 0.1325939240E+03 0.4540448906E+00
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4 0.3590354250E+02 0.5344394367E+00
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S 4
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1 0.1477653530E+03 -0.2674332303E-01
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2 0.3450607530E+02 -0.1446911822E+00
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3 0.1028647150E+02 0.2517035693E+00
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4 0.3311147380E+01 0.8598203819E+00
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S 3
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1 0.4280284910E+01 -0.2703962754E+00
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2 0.1641016670E+01 -0.3416297195E+00
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3 0.6144785030E+00 0.1350024482E+01
|
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S 1
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1 0.1956594110E+00 0.1000000000E+01
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P 4
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1 0.1477653530E+03 0.2886446881E-01
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2 0.3450607530E+02 0.1779646701E+00
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3 0.1028647150E+02 0.4869998072E+00
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4 0.3311147380E+01 0.4890184502E+00
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P 3
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||||
1 0.4280284910E+01 -0.3670288514E-01
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2 0.1641016670E+01 0.1918492422E+00
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3 0.6144785030E+00 0.8643376818E+00
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P 1
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1 0.1956594110E+00 0.1000000000E+01
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$END
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546
data/basis/6-31++g
Normal file
546
data/basis/6-31++g
Normal file
@ -0,0 +1,546 @@
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!----------------------------------------------------------------------
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! Basis Set Exchange
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! Version 2.1.0+44.g1191679.dirty
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! https://www.basissetexchange.org
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!----------------------------------------------------------------------
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! Basis set: 6-31++G
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! Description: 6-31G + diffuse on all atoms
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! Role: orbital
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! Version: 1 (Data from Gaussian 09/GAMESS)
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!----------------------------------------------------------------------
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$DATA
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HYDROGEN
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S 3
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1 0.1873113696E+02 0.3349460434E-01
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2 0.2825394365E+01 0.2347269535E+00
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3 0.6401216923E+00 0.8137573261E+00
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S 1
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||||
1 0.1612777588E+00 1.0000000
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S 1
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1 0.3600000000E-01 0.1000000000E+01
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HELIUM
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S 3
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1 0.3842163400E+02 0.4013973935E-01
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2 0.5778030000E+01 0.2612460970E+00
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3 0.1241774000E+01 0.7931846246E+00
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S 1
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1 0.2979640000E+00 1.0000000
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S 1
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1 0.8600000000E-01 0.1000000000E+01
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LITHIUM
|
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S 6
|
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1 0.6424189150E+03 0.2142607810E-02
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2 0.9679851530E+02 0.1620887150E-01
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||||
3 0.2209112120E+02 0.7731557250E-01
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||||
4 0.6201070250E+01 0.2457860520E+00
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||||
5 0.1935117680E+01 0.4701890040E+00
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||||
6 0.6367357890E+00 0.3454708450E+00
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||||
S 3
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||||
1 0.2324918408E+01 -0.3509174574E-01
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||||
2 0.6324303556E+00 -0.1912328431E+00
|
||||
3 0.7905343475E-01 0.1083987795E+01
|
||||
S 1
|
||||
1 0.3596197175E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.7400000000E-02 0.1000000000E+01
|
||||
P 3
|
||||
1 0.2324918408E+01 0.8941508043E-02
|
||||
2 0.6324303556E+00 0.1410094640E+00
|
||||
3 0.7905343475E-01 0.9453636953E+00
|
||||
P 1
|
||||
1 0.3596197175E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.7400000000E-02 0.1000000000E+01
|
||||
|
||||
BERYLLIUM
|
||||
S 6
|
||||
1 0.1264585690E+04 0.1944757590E-02
|
||||
2 0.1899368060E+03 0.1483505200E-01
|
||||
3 0.4315908900E+02 0.7209054629E-01
|
||||
4 0.1209866270E+02 0.2371541500E+00
|
||||
5 0.3806323220E+01 0.4691986519E+00
|
||||
6 0.1272890300E+01 0.3565202279E+00
|
||||
S 3
|
||||
1 0.3196463098E+01 -0.1126487285E+00
|
||||
2 0.7478133038E+00 -0.2295064079E+00
|
||||
3 0.2199663302E+00 0.1186916764E+01
|
||||
S 1
|
||||
1 0.8230990070E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.2070000000E-01 0.1000000000E+01
|
||||
P 3
|
||||
1 0.3196463098E+01 0.5598019980E-01
|
||||
2 0.7478133038E+00 0.2615506110E+00
|
||||
3 0.2199663302E+00 0.7939723389E+00
|
||||
P 1
|
||||
1 0.8230990070E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.2070000000E-01 0.1000000000E+01
|
||||
|
||||
BORON
|
||||
S 6
|
||||
1 0.2068882250E+04 0.1866274590E-02
|
||||
2 0.3106495700E+03 0.1425148170E-01
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||||
3 0.7068303300E+02 0.6955161850E-01
|
||||
4 0.1986108030E+02 0.2325729330E+00
|
||||
5 0.6299304840E+01 0.4670787120E+00
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||||
6 0.2127026970E+01 0.3634314400E+00
|
||||
S 3
|
||||
1 0.4727971071E+01 -0.1303937974E+00
|
||||
2 0.1190337736E+01 -0.1307889514E+00
|
||||
3 0.3594116829E+00 0.1130944484E+01
|
||||
S 1
|
||||
1 0.1267512469E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.3150000000E-01 0.1000000000E+01
|
||||
P 3
|
||||
1 0.4727971071E+01 0.7459757992E-01
|
||||
2 0.1190337736E+01 0.3078466771E+00
|
||||
3 0.3594116829E+00 0.7434568342E+00
|
||||
P 1
|
||||
1 0.1267512469E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.3150000000E-01 0.1000000000E+01
|
||||
|
||||
CARBON
|
||||
S 6
|
||||
1 0.3047524880E+04 0.1834737132E-02
|
||||
2 0.4573695180E+03 0.1403732281E-01
|
||||
3 0.1039486850E+03 0.6884262226E-01
|
||||
4 0.2921015530E+02 0.2321844432E+00
|
||||
5 0.9286662960E+01 0.4679413484E+00
|
||||
6 0.3163926960E+01 0.3623119853E+00
|
||||
S 3
|
||||
1 0.7868272350E+01 -0.1193324198E+00
|
||||
2 0.1881288540E+01 -0.1608541517E+00
|
||||
3 0.5442492580E+00 0.1143456438E+01
|
||||
S 1
|
||||
1 0.1687144782E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.4380000000E-01 0.1000000000E+01
|
||||
P 3
|
||||
1 0.7868272350E+01 0.6899906659E-01
|
||||
2 0.1881288540E+01 0.3164239610E+00
|
||||
3 0.5442492580E+00 0.7443082909E+00
|
||||
P 1
|
||||
1 0.1687144782E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.4380000000E-01 0.1000000000E+01
|
||||
|
||||
NITROGEN
|
||||
S 6
|
||||
1 0.4173511460E+04 0.1834772160E-02
|
||||
2 0.6274579110E+03 0.1399462700E-01
|
||||
3 0.1429020930E+03 0.6858655181E-01
|
||||
4 0.4023432930E+02 0.2322408730E+00
|
||||
5 0.1282021290E+02 0.4690699481E+00
|
||||
6 0.4390437010E+01 0.3604551991E+00
|
||||
S 3
|
||||
1 0.1162636186E+02 -0.1149611817E+00
|
||||
2 0.2716279807E+01 -0.1691174786E+00
|
||||
3 0.7722183966E+00 0.1145851947E+01
|
||||
S 1
|
||||
1 0.2120314975E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.6390000000E-01 0.1000000000E+01
|
||||
P 3
|
||||
1 0.1162636186E+02 0.6757974388E-01
|
||||
2 0.2716279807E+01 0.3239072959E+00
|
||||
3 0.7722183966E+00 0.7408951398E+00
|
||||
P 1
|
||||
1 0.2120314975E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.6390000000E-01 0.1000000000E+01
|
||||
|
||||
OXYGEN
|
||||
S 6
|
||||
1 0.5484671660E+04 0.1831074430E-02
|
||||
2 0.8252349460E+03 0.1395017220E-01
|
||||
3 0.1880469580E+03 0.6844507810E-01
|
||||
4 0.5296450000E+02 0.2327143360E+00
|
||||
5 0.1689757040E+02 0.4701928980E+00
|
||||
6 0.5799635340E+01 0.3585208530E+00
|
||||
S 3
|
||||
1 0.1553961625E+02 -0.1107775495E+00
|
||||
2 0.3599933586E+01 -0.1480262627E+00
|
||||
3 0.1013761750E+01 0.1130767015E+01
|
||||
S 1
|
||||
1 0.2700058226E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.8450000000E-01 0.1000000000E+01
|
||||
P 3
|
||||
1 0.1553961625E+02 0.7087426823E-01
|
||||
2 0.3599933586E+01 0.3397528391E+00
|
||||
3 0.1013761750E+01 0.7271585773E+00
|
||||
P 1
|
||||
1 0.2700058226E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.8450000000E-01 0.1000000000E+01
|
||||
|
||||
FLUORINE
|
||||
S 6
|
||||
1 0.7001713090E+04 0.1819616901E-02
|
||||
2 0.1051366090E+04 0.1391607961E-01
|
||||
3 0.2392856900E+03 0.6840532453E-01
|
||||
4 0.6739744530E+02 0.2331857601E+00
|
||||
5 0.2151995730E+02 0.4712674392E+00
|
||||
6 0.7403101300E+01 0.3566185462E+00
|
||||
S 3
|
||||
1 0.2084795280E+02 -0.1085069751E+00
|
||||
2 0.4808308340E+01 -0.1464516581E+00
|
||||
3 0.1344069860E+01 0.1128688581E+01
|
||||
S 1
|
||||
1 0.3581513930E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.1076000000E+00 0.1000000000E+01
|
||||
P 3
|
||||
1 0.2084795280E+02 0.7162872424E-01
|
||||
2 0.4808308340E+01 0.3459121027E+00
|
||||
3 0.1344069860E+01 0.7224699564E+00
|
||||
P 1
|
||||
1 0.3581513930E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.1076000000E+00 0.1000000000E+01
|
||||
|
||||
NEON
|
||||
S 6
|
||||
1 0.8425851530E+04 0.1884348050E-02
|
||||
2 0.1268519400E+04 0.1433689940E-01
|
||||
3 0.2896214140E+03 0.7010962331E-01
|
||||
4 0.8185900400E+02 0.2373732660E+00
|
||||
5 0.2625150790E+02 0.4730071261E+00
|
||||
6 0.9094720510E+01 0.3484012410E+00
|
||||
S 3
|
||||
1 0.2653213100E+02 -0.1071182872E+00
|
||||
2 0.6101755010E+01 -0.1461638213E+00
|
||||
3 0.1696271530E+01 0.1127773503E+01
|
||||
S 1
|
||||
1 0.4458187000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.1300000000E+00 0.1000000000E+01
|
||||
P 3
|
||||
1 0.2653213100E+02 0.7190958851E-01
|
||||
2 0.6101755010E+01 0.3495133720E+00
|
||||
3 0.1696271530E+01 0.7199405121E+00
|
||||
P 1
|
||||
1 0.4458187000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.1300000000E+00 0.1000000000E+01
|
||||
|
||||
SODIUM
|
||||
S 6
|
||||
1 0.9993200000E+04 0.1937659277E-02
|
||||
2 0.1499890000E+04 0.1480699448E-01
|
||||
3 0.3419510000E+03 0.7270547288E-01
|
||||
4 0.9467960000E+02 0.2526289058E+00
|
||||
5 0.2973450000E+02 0.4932418160E+00
|
||||
6 0.1000630000E+02 0.3131688832E+00
|
||||
S 6
|
||||
1 0.1509630000E+03 -0.3542083504E-02
|
||||
2 0.3558780000E+02 -0.4395884348E-01
|
||||
3 0.1116830000E+02 -0.1097521086E+00
|
||||
4 0.3902010000E+01 0.1873981854E+00
|
||||
5 0.1381770000E+01 0.6466996397E+00
|
||||
6 0.4663820000E+00 0.3060583027E+00
|
||||
S 3
|
||||
1 0.4979660000E+00 -0.2485031593E+00
|
||||
2 0.8435290000E-01 -0.1317040844E+00
|
||||
3 0.6663500000E-01 0.1233520791E+01
|
||||
S 1
|
||||
1 0.2595440000E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.7600000000E-02 0.1000000000E+01
|
||||
P 6
|
||||
1 0.1509630000E+03 0.5001659710E-02
|
||||
2 0.3558780000E+02 0.3551089794E-01
|
||||
3 0.1116830000E+02 0.1428249917E+00
|
||||
4 0.3902010000E+01 0.3386199803E+00
|
||||
5 0.1381770000E+01 0.4515789738E+00
|
||||
6 0.4663820000E+00 0.2732709841E+00
|
||||
P 3
|
||||
1 0.4979660000E+00 -0.2302250043E-01
|
||||
2 0.8435290000E-01 0.9503590176E+00
|
||||
3 0.6663500000E-01 0.5985790111E-01
|
||||
P 1
|
||||
1 0.2595440000E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.7600000000E-02 0.1000000000E+01
|
||||
|
||||
MAGNESIUM
|
||||
S 6
|
||||
1 0.1172280000E+05 0.1977829317E-02
|
||||
2 0.1759930000E+04 0.1511399478E-01
|
||||
3 0.4008460000E+03 0.7391077448E-01
|
||||
4 0.1128070000E+03 0.2491909140E+00
|
||||
5 0.3599970000E+02 0.4879278316E+00
|
||||
6 0.1218280000E+02 0.3196618896E+00
|
||||
S 6
|
||||
1 0.1891800000E+03 -0.3237170471E-02
|
||||
2 0.4521190000E+02 -0.4100790597E-01
|
||||
3 0.1435630000E+02 -0.1126000164E+00
|
||||
4 0.5138860000E+01 0.1486330216E+00
|
||||
5 0.1906520000E+01 0.6164970898E+00
|
||||
6 0.7058870000E+00 0.3648290531E+00
|
||||
S 3
|
||||
1 0.9293400000E+00 -0.2122908985E+00
|
||||
2 0.2690350000E+00 -0.1079854570E+00
|
||||
3 0.1173790000E+00 0.1175844977E+01
|
||||
S 1
|
||||
1 0.4210610000E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.1460000000E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.1891800000E+03 0.4928129921E-02
|
||||
2 0.4521190000E+02 0.3498879944E-01
|
||||
3 0.1435630000E+02 0.1407249977E+00
|
||||
4 0.5138860000E+01 0.3336419947E+00
|
||||
5 0.1906520000E+01 0.4449399929E+00
|
||||
6 0.7058870000E+00 0.2692539957E+00
|
||||
P 3
|
||||
1 0.9293400000E+00 -0.2241918123E-01
|
||||
2 0.2690350000E+00 0.1922708390E+00
|
||||
3 0.1173790000E+00 0.8461802916E+00
|
||||
P 1
|
||||
1 0.4210610000E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.1460000000E-01 0.1000000000E+01
|
||||
|
||||
ALUMINUM
|
||||
S 6
|
||||
1 0.1398310000E+05 0.1942669947E-02
|
||||
2 0.2098750000E+04 0.1485989959E-01
|
||||
3 0.4777050000E+03 0.7284939800E-01
|
||||
4 0.1343600000E+03 0.2468299932E+00
|
||||
5 0.4287090000E+02 0.4872579866E+00
|
||||
6 0.1451890000E+02 0.3234959911E+00
|
||||
S 6
|
||||
1 0.2396680000E+03 -0.2926190028E-02
|
||||
2 0.5744190000E+02 -0.3740830036E-01
|
||||
3 0.1828590000E+02 -0.1144870011E+00
|
||||
4 0.6599140000E+01 0.1156350011E+00
|
||||
5 0.2490490000E+01 0.6125950058E+00
|
||||
6 0.9445450000E+00 0.3937990037E+00
|
||||
S 3
|
||||
1 0.1277900000E+01 -0.2276069245E+00
|
||||
2 0.3975900000E+00 0.1445835873E-02
|
||||
3 0.1600950000E+00 0.1092794439E+01
|
||||
S 1
|
||||
1 0.5565770000E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.3180000000E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.2396680000E+03 0.4602845582E-02
|
||||
2 0.5744190000E+02 0.3319896813E-01
|
||||
3 0.1828590000E+02 0.1362818692E+00
|
||||
4 0.6599140000E+01 0.3304756828E+00
|
||||
5 0.2490490000E+01 0.4491455689E+00
|
||||
6 0.9445450000E+00 0.2657037450E+00
|
||||
P 3
|
||||
1 0.1277900000E+01 -0.1751260189E-01
|
||||
2 0.3975900000E+00 0.2445330264E+00
|
||||
3 0.1600950000E+00 0.8049340867E+00
|
||||
P 1
|
||||
1 0.5565770000E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.3180000000E-01 0.1000000000E+01
|
||||
|
||||
SILICON
|
||||
S 6
|
||||
1 0.1611590000E+05 0.1959480216E-02
|
||||
2 0.2425580000E+04 0.1492880164E-01
|
||||
3 0.5538670000E+03 0.7284780801E-01
|
||||
4 0.1563400000E+03 0.2461300271E+00
|
||||
5 0.5006830000E+02 0.4859140535E+00
|
||||
6 0.1701780000E+02 0.3250020358E+00
|
||||
S 6
|
||||
1 0.2927180000E+03 -0.2780941415E-02
|
||||
2 0.6987310000E+02 -0.3571461817E-01
|
||||
3 0.2233630000E+02 -0.1149850585E+00
|
||||
4 0.8150390000E+01 0.9356344760E-01
|
||||
5 0.3134580000E+01 0.6030173068E+00
|
||||
6 0.1225430000E+01 0.4189592131E+00
|
||||
S 3
|
||||
1 0.1727380000E+01 -0.2446310042E+00
|
||||
2 0.5729220000E+00 0.4315737717E-02
|
||||
3 0.2221920000E+00 0.1098184508E+01
|
||||
S 1
|
||||
1 0.7783690000E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.3310000000E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.2927180000E+03 0.4438264521E-02
|
||||
2 0.6987310000E+02 0.3266793328E-01
|
||||
3 0.2233630000E+02 0.1347211372E+00
|
||||
4 0.8150390000E+01 0.3286783348E+00
|
||||
5 0.3134580000E+01 0.4496404580E+00
|
||||
6 0.1225430000E+01 0.2613722662E+00
|
||||
P 3
|
||||
1 0.1727380000E+01 -0.1779510605E-01
|
||||
2 0.5729220000E+00 0.2535390863E+00
|
||||
3 0.2221920000E+00 0.8006692724E+00
|
||||
P 1
|
||||
1 0.7783690000E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.3310000000E-01 0.1000000000E+01
|
||||
|
||||
PHOSPHORUS
|
||||
S 6
|
||||
1 0.1941330000E+05 0.1851598923E-02
|
||||
2 0.2909420000E+04 0.1420619174E-01
|
||||
3 0.6613640000E+03 0.6999945928E-01
|
||||
4 0.1857590000E+03 0.2400788603E+00
|
||||
5 0.5919430000E+02 0.4847617180E+00
|
||||
6 0.2003100000E+02 0.3351998050E+00
|
||||
S 6
|
||||
1 0.3394780000E+03 -0.2782170105E-02
|
||||
2 0.8101010000E+02 -0.3604990135E-01
|
||||
3 0.2587800000E+02 -0.1166310044E+00
|
||||
4 0.9452210000E+01 0.9683280364E-01
|
||||
5 0.3665660000E+01 0.6144180231E+00
|
||||
6 0.1467460000E+01 0.4037980152E+00
|
||||
S 3
|
||||
1 0.2156230000E+01 -0.2529241139E+00
|
||||
2 0.7489970000E+00 0.3285184468E-01
|
||||
3 0.2831450000E+00 0.1081254762E+01
|
||||
S 1
|
||||
1 0.9983170000E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.3480000000E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.3394780000E+03 0.4564616191E-02
|
||||
2 0.8101010000E+02 0.3369357188E-01
|
||||
3 0.2587800000E+02 0.1397548834E+00
|
||||
4 0.9452210000E+01 0.3393617168E+00
|
||||
5 0.3665660000E+01 0.4509206237E+00
|
||||
6 0.1467460000E+01 0.2385858009E+00
|
||||
P 3
|
||||
1 0.2156230000E+01 -0.1776531273E-01
|
||||
2 0.7489970000E+00 0.2740581964E+00
|
||||
3 0.2831450000E+00 0.7854215630E+00
|
||||
P 1
|
||||
1 0.9983170000E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.3480000000E-01 0.1000000000E+01
|
||||
|
||||
SULFUR
|
||||
S 6
|
||||
1 0.2191710000E+05 0.1869240849E-02
|
||||
2 0.3301490000E+04 0.1423030646E-01
|
||||
3 0.7541460000E+03 0.6969623166E-01
|
||||
4 0.2127110000E+03 0.2384871083E+00
|
||||
5 0.6798960000E+02 0.4833072195E+00
|
||||
6 0.2305150000E+02 0.3380741536E+00
|
||||
S 6
|
||||
1 0.4237350000E+03 -0.2376770499E-02
|
||||
2 0.1007100000E+03 -0.3169300665E-01
|
||||
3 0.3215990000E+02 -0.1133170238E+00
|
||||
4 0.1180790000E+02 0.5609001177E-01
|
||||
5 0.4631100000E+01 0.5922551243E+00
|
||||
6 0.1870250000E+01 0.4550060955E+00
|
||||
S 3
|
||||
1 0.2615840000E+01 -0.2503731142E+00
|
||||
2 0.9221670000E+00 0.6695676310E-01
|
||||
3 0.3412870000E+00 0.1054506269E+01
|
||||
S 1
|
||||
1 0.1171670000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.4050000000E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.4237350000E+03 0.4061009982E-02
|
||||
2 0.1007100000E+03 0.3068129986E-01
|
||||
3 0.3215990000E+02 0.1304519994E+00
|
||||
4 0.1180790000E+02 0.3272049985E+00
|
||||
5 0.4631100000E+01 0.4528509980E+00
|
||||
6 0.1870250000E+01 0.2560419989E+00
|
||||
P 3
|
||||
1 0.2615840000E+01 -0.1451048955E-01
|
||||
2 0.9221670000E+00 0.3102627765E+00
|
||||
3 0.3412870000E+00 0.7544824565E+00
|
||||
P 1
|
||||
1 0.1171670000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.4050000000E-01 0.1000000000E+01
|
||||
|
||||
CHLORINE
|
||||
S 6
|
||||
1 0.2518010000E+05 0.1832959848E-02
|
||||
2 0.3780350000E+04 0.1403419883E-01
|
||||
3 0.8604740000E+03 0.6909739426E-01
|
||||
4 0.2421450000E+03 0.2374519803E+00
|
||||
5 0.7733490000E+02 0.4830339599E+00
|
||||
6 0.2624700000E+02 0.3398559718E+00
|
||||
S 6
|
||||
1 0.4917650000E+03 -0.2297391417E-02
|
||||
2 0.1169840000E+03 -0.3071371894E-01
|
||||
3 0.3741530000E+02 -0.1125280694E+00
|
||||
4 0.1378340000E+02 0.4501632776E-01
|
||||
5 0.5452150000E+01 0.5893533634E+00
|
||||
6 0.2225880000E+01 0.4652062868E+00
|
||||
S 3
|
||||
1 0.3186490000E+01 -0.2518280280E+00
|
||||
2 0.1144270000E+01 0.6158925141E-01
|
||||
3 0.4203770000E+00 0.1060184328E+01
|
||||
S 1
|
||||
1 0.1426570000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.4830000000E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.4917650000E+03 0.3989400879E-02
|
||||
2 0.1169840000E+03 0.3031770668E-01
|
||||
3 0.3741530000E+02 0.1298800286E+00
|
||||
4 0.1378340000E+02 0.3279510723E+00
|
||||
5 0.5452150000E+01 0.4535271000E+00
|
||||
6 0.2225880000E+01 0.2521540556E+00
|
||||
P 3
|
||||
1 0.3186490000E+01 -0.1429931472E-01
|
||||
2 0.1144270000E+01 0.3235723331E+00
|
||||
3 0.4203770000E+00 0.7435077653E+00
|
||||
P 1
|
||||
1 0.1426570000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.4830000000E-01 0.1000000000E+01
|
||||
|
||||
ARGON
|
||||
S 6
|
||||
1 0.2834830000E+05 0.1825260192E-02
|
||||
2 0.4257620000E+04 0.1396860147E-01
|
||||
3 0.9698570000E+03 0.6870730723E-01
|
||||
4 0.2732630000E+03 0.2362040249E+00
|
||||
5 0.8736950000E+02 0.4822140508E+00
|
||||
6 0.2968670000E+02 0.3420430360E+00
|
||||
S 6
|
||||
1 0.5758910000E+03 -0.2159720895E-02
|
||||
2 0.1368160000E+03 -0.2907751206E-01
|
||||
3 0.4380980000E+02 -0.1108270460E+00
|
||||
4 0.1620940000E+02 0.2769991148E-01
|
||||
5 0.6460840000E+01 0.5776132395E+00
|
||||
6 0.2651140000E+01 0.4886882026E+00
|
||||
S 3
|
||||
1 0.3860280000E+01 -0.2555929604E+00
|
||||
2 0.1413730000E+01 0.3780674206E-01
|
||||
3 0.5166460000E+00 0.1080564060E+01
|
||||
S 1
|
||||
1 0.1738880000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.6000000000E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.5758910000E+03 0.3806649842E-02
|
||||
2 0.1368160000E+03 0.2923049879E-01
|
||||
3 0.4380980000E+02 0.1264669948E+00
|
||||
4 0.1620940000E+02 0.3235099866E+00
|
||||
5 0.6460840000E+01 0.4548959811E+00
|
||||
6 0.2651140000E+01 0.2566299894E+00
|
||||
P 3
|
||||
1 0.3860280000E+01 -0.1591969040E-01
|
||||
2 0.1413730000E+01 0.3246458042E+00
|
||||
3 0.5166460000E+00 0.7439895512E+00
|
||||
P 1
|
||||
1 0.1738880000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.6000000000E-01 0.1000000000E+01
|
||||
$END
|
||||
579
data/basis/6-31++g_star
Normal file
579
data/basis/6-31++g_star
Normal file
@ -0,0 +1,579 @@
|
||||
!----------------------------------------------------------------------
|
||||
! Basis Set Exchange
|
||||
! Version 2.1.0+44.g1191679.dirty
|
||||
! https://www.basissetexchange.org
|
||||
!----------------------------------------------------------------------
|
||||
! Basis set: 6-31++G*
|
||||
! Description: 6-31G + diffuse functions on all atoms, polarization on
|
||||
! heavy atoms
|
||||
! Role: orbital
|
||||
! Version: 1 (Data from Gaussian 09/GAMESS)
|
||||
!----------------------------------------------------------------------
|
||||
|
||||
|
||||
$DATA
|
||||
|
||||
HYDROGEN
|
||||
S 3
|
||||
1 0.1873113696E+02 0.3349460434E-01
|
||||
2 0.2825394365E+01 0.2347269535E+00
|
||||
3 0.6401216923E+00 0.8137573261E+00
|
||||
S 1
|
||||
1 0.1612777588E+00 1.0000000
|
||||
S 1
|
||||
1 0.3600000000E-01 0.1000000000E+01
|
||||
|
||||
HELIUM
|
||||
S 3
|
||||
1 0.3842163400E+02 0.4013973935E-01
|
||||
2 0.5778030000E+01 0.2612460970E+00
|
||||
3 0.1241774000E+01 0.7931846246E+00
|
||||
S 1
|
||||
1 0.2979640000E+00 1.0000000
|
||||
S 1
|
||||
1 0.8600000000E-01 0.1000000000E+01
|
||||
|
||||
LITHIUM
|
||||
S 6
|
||||
1 0.6424189150E+03 0.2142607810E-02
|
||||
2 0.9679851530E+02 0.1620887150E-01
|
||||
3 0.2209112120E+02 0.7731557250E-01
|
||||
4 0.6201070250E+01 0.2457860520E+00
|
||||
5 0.1935117680E+01 0.4701890040E+00
|
||||
6 0.6367357890E+00 0.3454708450E+00
|
||||
S 3
|
||||
1 0.2324918408E+01 -0.3509174574E-01
|
||||
2 0.6324303556E+00 -0.1912328431E+00
|
||||
3 0.7905343475E-01 0.1083987795E+01
|
||||
S 1
|
||||
1 0.3596197175E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.7400000000E-02 0.1000000000E+01
|
||||
P 3
|
||||
1 0.2324918408E+01 0.8941508043E-02
|
||||
2 0.6324303556E+00 0.1410094640E+00
|
||||
3 0.7905343475E-01 0.9453636953E+00
|
||||
P 1
|
||||
1 0.3596197175E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.7400000000E-02 0.1000000000E+01
|
||||
D 1
|
||||
1 0.2000000000E+00 1.0000000
|
||||
|
||||
BERYLLIUM
|
||||
S 6
|
||||
1 0.1264585690E+04 0.1944757590E-02
|
||||
2 0.1899368060E+03 0.1483505200E-01
|
||||
3 0.4315908900E+02 0.7209054629E-01
|
||||
4 0.1209866270E+02 0.2371541500E+00
|
||||
5 0.3806323220E+01 0.4691986519E+00
|
||||
6 0.1272890300E+01 0.3565202279E+00
|
||||
S 3
|
||||
1 0.3196463098E+01 -0.1126487285E+00
|
||||
2 0.7478133038E+00 -0.2295064079E+00
|
||||
3 0.2199663302E+00 0.1186916764E+01
|
||||
S 1
|
||||
1 0.8230990070E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.2070000000E-01 0.1000000000E+01
|
||||
P 3
|
||||
1 0.3196463098E+01 0.5598019980E-01
|
||||
2 0.7478133038E+00 0.2615506110E+00
|
||||
3 0.2199663302E+00 0.7939723389E+00
|
||||
P 1
|
||||
1 0.8230990070E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.2070000000E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.4000000000E+00 1.0000000
|
||||
|
||||
BORON
|
||||
S 6
|
||||
1 0.2068882250E+04 0.1866274590E-02
|
||||
2 0.3106495700E+03 0.1425148170E-01
|
||||
3 0.7068303300E+02 0.6955161850E-01
|
||||
4 0.1986108030E+02 0.2325729330E+00
|
||||
5 0.6299304840E+01 0.4670787120E+00
|
||||
6 0.2127026970E+01 0.3634314400E+00
|
||||
S 3
|
||||
1 0.4727971071E+01 -0.1303937974E+00
|
||||
2 0.1190337736E+01 -0.1307889514E+00
|
||||
3 0.3594116829E+00 0.1130944484E+01
|
||||
S 1
|
||||
1 0.1267512469E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.3150000000E-01 0.1000000000E+01
|
||||
P 3
|
||||
1 0.4727971071E+01 0.7459757992E-01
|
||||
2 0.1190337736E+01 0.3078466771E+00
|
||||
3 0.3594116829E+00 0.7434568342E+00
|
||||
P 1
|
||||
1 0.1267512469E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.3150000000E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.6000000000E+00 1.0000000
|
||||
|
||||
CARBON
|
||||
S 6
|
||||
1 0.3047524880E+04 0.1834737132E-02
|
||||
2 0.4573695180E+03 0.1403732281E-01
|
||||
3 0.1039486850E+03 0.6884262226E-01
|
||||
4 0.2921015530E+02 0.2321844432E+00
|
||||
5 0.9286662960E+01 0.4679413484E+00
|
||||
6 0.3163926960E+01 0.3623119853E+00
|
||||
S 3
|
||||
1 0.7868272350E+01 -0.1193324198E+00
|
||||
2 0.1881288540E+01 -0.1608541517E+00
|
||||
3 0.5442492580E+00 0.1143456438E+01
|
||||
S 1
|
||||
1 0.1687144782E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.4380000000E-01 0.1000000000E+01
|
||||
P 3
|
||||
1 0.7868272350E+01 0.6899906659E-01
|
||||
2 0.1881288540E+01 0.3164239610E+00
|
||||
3 0.5442492580E+00 0.7443082909E+00
|
||||
P 1
|
||||
1 0.1687144782E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.4380000000E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.8000000000E+00 1.0000000
|
||||
|
||||
NITROGEN
|
||||
S 6
|
||||
1 0.4173511460E+04 0.1834772160E-02
|
||||
2 0.6274579110E+03 0.1399462700E-01
|
||||
3 0.1429020930E+03 0.6858655181E-01
|
||||
4 0.4023432930E+02 0.2322408730E+00
|
||||
5 0.1282021290E+02 0.4690699481E+00
|
||||
6 0.4390437010E+01 0.3604551991E+00
|
||||
S 3
|
||||
1 0.1162636186E+02 -0.1149611817E+00
|
||||
2 0.2716279807E+01 -0.1691174786E+00
|
||||
3 0.7722183966E+00 0.1145851947E+01
|
||||
S 1
|
||||
1 0.2120314975E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.6390000000E-01 0.1000000000E+01
|
||||
P 3
|
||||
1 0.1162636186E+02 0.6757974388E-01
|
||||
2 0.2716279807E+01 0.3239072959E+00
|
||||
3 0.7722183966E+00 0.7408951398E+00
|
||||
P 1
|
||||
1 0.2120314975E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.6390000000E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.8000000000E+00 1.0000000
|
||||
|
||||
OXYGEN
|
||||
S 6
|
||||
1 0.5484671660E+04 0.1831074430E-02
|
||||
2 0.8252349460E+03 0.1395017220E-01
|
||||
3 0.1880469580E+03 0.6844507810E-01
|
||||
4 0.5296450000E+02 0.2327143360E+00
|
||||
5 0.1689757040E+02 0.4701928980E+00
|
||||
6 0.5799635340E+01 0.3585208530E+00
|
||||
S 3
|
||||
1 0.1553961625E+02 -0.1107775495E+00
|
||||
2 0.3599933586E+01 -0.1480262627E+00
|
||||
3 0.1013761750E+01 0.1130767015E+01
|
||||
S 1
|
||||
1 0.2700058226E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.8450000000E-01 0.1000000000E+01
|
||||
P 3
|
||||
1 0.1553961625E+02 0.7087426823E-01
|
||||
2 0.3599933586E+01 0.3397528391E+00
|
||||
3 0.1013761750E+01 0.7271585773E+00
|
||||
P 1
|
||||
1 0.2700058226E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.8450000000E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.8000000000E+00 1.0000000
|
||||
|
||||
FLUORINE
|
||||
S 6
|
||||
1 0.7001713090E+04 0.1819616901E-02
|
||||
2 0.1051366090E+04 0.1391607961E-01
|
||||
3 0.2392856900E+03 0.6840532453E-01
|
||||
4 0.6739744530E+02 0.2331857601E+00
|
||||
5 0.2151995730E+02 0.4712674392E+00
|
||||
6 0.7403101300E+01 0.3566185462E+00
|
||||
S 3
|
||||
1 0.2084795280E+02 -0.1085069751E+00
|
||||
2 0.4808308340E+01 -0.1464516581E+00
|
||||
3 0.1344069860E+01 0.1128688581E+01
|
||||
S 1
|
||||
1 0.3581513930E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.1076000000E+00 0.1000000000E+01
|
||||
P 3
|
||||
1 0.2084795280E+02 0.7162872424E-01
|
||||
2 0.4808308340E+01 0.3459121027E+00
|
||||
3 0.1344069860E+01 0.7224699564E+00
|
||||
P 1
|
||||
1 0.3581513930E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.1076000000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.8000000000E+00 1.0000000
|
||||
|
||||
NEON
|
||||
S 6
|
||||
1 0.8425851530E+04 0.1884348050E-02
|
||||
2 0.1268519400E+04 0.1433689940E-01
|
||||
3 0.2896214140E+03 0.7010962331E-01
|
||||
4 0.8185900400E+02 0.2373732660E+00
|
||||
5 0.2625150790E+02 0.4730071261E+00
|
||||
6 0.9094720510E+01 0.3484012410E+00
|
||||
S 3
|
||||
1 0.2653213100E+02 -0.1071182872E+00
|
||||
2 0.6101755010E+01 -0.1461638213E+00
|
||||
3 0.1696271530E+01 0.1127773503E+01
|
||||
S 1
|
||||
1 0.4458187000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.1300000000E+00 0.1000000000E+01
|
||||
P 3
|
||||
1 0.2653213100E+02 0.7190958851E-01
|
||||
2 0.6101755010E+01 0.3495133720E+00
|
||||
3 0.1696271530E+01 0.7199405121E+00
|
||||
P 1
|
||||
1 0.4458187000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.1300000000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.8000000000E+00 1.0000000
|
||||
|
||||
SODIUM
|
||||
S 6
|
||||
1 0.9993200000E+04 0.1937659277E-02
|
||||
2 0.1499890000E+04 0.1480699448E-01
|
||||
3 0.3419510000E+03 0.7270547288E-01
|
||||
4 0.9467960000E+02 0.2526289058E+00
|
||||
5 0.2973450000E+02 0.4932418160E+00
|
||||
6 0.1000630000E+02 0.3131688832E+00
|
||||
S 6
|
||||
1 0.1509630000E+03 -0.3542083504E-02
|
||||
2 0.3558780000E+02 -0.4395884348E-01
|
||||
3 0.1116830000E+02 -0.1097521086E+00
|
||||
4 0.3902010000E+01 0.1873981854E+00
|
||||
5 0.1381770000E+01 0.6466996397E+00
|
||||
6 0.4663820000E+00 0.3060583027E+00
|
||||
S 3
|
||||
1 0.4979660000E+00 -0.2485031593E+00
|
||||
2 0.8435290000E-01 -0.1317040844E+00
|
||||
3 0.6663500000E-01 0.1233520791E+01
|
||||
S 1
|
||||
1 0.2595440000E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.7600000000E-02 0.1000000000E+01
|
||||
P 6
|
||||
1 0.1509630000E+03 0.5001659710E-02
|
||||
2 0.3558780000E+02 0.3551089794E-01
|
||||
3 0.1116830000E+02 0.1428249917E+00
|
||||
4 0.3902010000E+01 0.3386199803E+00
|
||||
5 0.1381770000E+01 0.4515789738E+00
|
||||
6 0.4663820000E+00 0.2732709841E+00
|
||||
P 3
|
||||
1 0.4979660000E+00 -0.2302250043E-01
|
||||
2 0.8435290000E-01 0.9503590176E+00
|
||||
3 0.6663500000E-01 0.5985790111E-01
|
||||
P 1
|
||||
1 0.2595440000E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.7600000000E-02 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1750000000E+00 1.0000000
|
||||
|
||||
MAGNESIUM
|
||||
S 6
|
||||
1 0.1172280000E+05 0.1977829317E-02
|
||||
2 0.1759930000E+04 0.1511399478E-01
|
||||
3 0.4008460000E+03 0.7391077448E-01
|
||||
4 0.1128070000E+03 0.2491909140E+00
|
||||
5 0.3599970000E+02 0.4879278316E+00
|
||||
6 0.1218280000E+02 0.3196618896E+00
|
||||
S 6
|
||||
1 0.1891800000E+03 -0.3237170471E-02
|
||||
2 0.4521190000E+02 -0.4100790597E-01
|
||||
3 0.1435630000E+02 -0.1126000164E+00
|
||||
4 0.5138860000E+01 0.1486330216E+00
|
||||
5 0.1906520000E+01 0.6164970898E+00
|
||||
6 0.7058870000E+00 0.3648290531E+00
|
||||
S 3
|
||||
1 0.9293400000E+00 -0.2122908985E+00
|
||||
2 0.2690350000E+00 -0.1079854570E+00
|
||||
3 0.1173790000E+00 0.1175844977E+01
|
||||
S 1
|
||||
1 0.4210610000E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.1460000000E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.1891800000E+03 0.4928129921E-02
|
||||
2 0.4521190000E+02 0.3498879944E-01
|
||||
3 0.1435630000E+02 0.1407249977E+00
|
||||
4 0.5138860000E+01 0.3336419947E+00
|
||||
5 0.1906520000E+01 0.4449399929E+00
|
||||
6 0.7058870000E+00 0.2692539957E+00
|
||||
P 3
|
||||
1 0.9293400000E+00 -0.2241918123E-01
|
||||
2 0.2690350000E+00 0.1922708390E+00
|
||||
3 0.1173790000E+00 0.8461802916E+00
|
||||
P 1
|
||||
1 0.4210610000E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.1460000000E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1750000000E+00 1.0000000
|
||||
|
||||
ALUMINUM
|
||||
S 6
|
||||
1 0.1398310000E+05 0.1942669947E-02
|
||||
2 0.2098750000E+04 0.1485989959E-01
|
||||
3 0.4777050000E+03 0.7284939800E-01
|
||||
4 0.1343600000E+03 0.2468299932E+00
|
||||
5 0.4287090000E+02 0.4872579866E+00
|
||||
6 0.1451890000E+02 0.3234959911E+00
|
||||
S 6
|
||||
1 0.2396680000E+03 -0.2926190028E-02
|
||||
2 0.5744190000E+02 -0.3740830036E-01
|
||||
3 0.1828590000E+02 -0.1144870011E+00
|
||||
4 0.6599140000E+01 0.1156350011E+00
|
||||
5 0.2490490000E+01 0.6125950058E+00
|
||||
6 0.9445450000E+00 0.3937990037E+00
|
||||
S 3
|
||||
1 0.1277900000E+01 -0.2276069245E+00
|
||||
2 0.3975900000E+00 0.1445835873E-02
|
||||
3 0.1600950000E+00 0.1092794439E+01
|
||||
S 1
|
||||
1 0.5565770000E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.3180000000E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.2396680000E+03 0.4602845582E-02
|
||||
2 0.5744190000E+02 0.3319896813E-01
|
||||
3 0.1828590000E+02 0.1362818692E+00
|
||||
4 0.6599140000E+01 0.3304756828E+00
|
||||
5 0.2490490000E+01 0.4491455689E+00
|
||||
6 0.9445450000E+00 0.2657037450E+00
|
||||
P 3
|
||||
1 0.1277900000E+01 -0.1751260189E-01
|
||||
2 0.3975900000E+00 0.2445330264E+00
|
||||
3 0.1600950000E+00 0.8049340867E+00
|
||||
P 1
|
||||
1 0.5565770000E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.3180000000E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.3250000000E+00 1.0000000
|
||||
|
||||
SILICON
|
||||
S 6
|
||||
1 0.1611590000E+05 0.1959480216E-02
|
||||
2 0.2425580000E+04 0.1492880164E-01
|
||||
3 0.5538670000E+03 0.7284780801E-01
|
||||
4 0.1563400000E+03 0.2461300271E+00
|
||||
5 0.5006830000E+02 0.4859140535E+00
|
||||
6 0.1701780000E+02 0.3250020358E+00
|
||||
S 6
|
||||
1 0.2927180000E+03 -0.2780941415E-02
|
||||
2 0.6987310000E+02 -0.3571461817E-01
|
||||
3 0.2233630000E+02 -0.1149850585E+00
|
||||
4 0.8150390000E+01 0.9356344760E-01
|
||||
5 0.3134580000E+01 0.6030173068E+00
|
||||
6 0.1225430000E+01 0.4189592131E+00
|
||||
S 3
|
||||
1 0.1727380000E+01 -0.2446310042E+00
|
||||
2 0.5729220000E+00 0.4315737717E-02
|
||||
3 0.2221920000E+00 0.1098184508E+01
|
||||
S 1
|
||||
1 0.7783690000E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.3310000000E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.2927180000E+03 0.4438264521E-02
|
||||
2 0.6987310000E+02 0.3266793328E-01
|
||||
3 0.2233630000E+02 0.1347211372E+00
|
||||
4 0.8150390000E+01 0.3286783348E+00
|
||||
5 0.3134580000E+01 0.4496404580E+00
|
||||
6 0.1225430000E+01 0.2613722662E+00
|
||||
P 3
|
||||
1 0.1727380000E+01 -0.1779510605E-01
|
||||
2 0.5729220000E+00 0.2535390863E+00
|
||||
3 0.2221920000E+00 0.8006692724E+00
|
||||
P 1
|
||||
1 0.7783690000E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.3310000000E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.4500000000E+00 1.0000000
|
||||
|
||||
PHOSPHORUS
|
||||
S 6
|
||||
1 0.1941330000E+05 0.1851598923E-02
|
||||
2 0.2909420000E+04 0.1420619174E-01
|
||||
3 0.6613640000E+03 0.6999945928E-01
|
||||
4 0.1857590000E+03 0.2400788603E+00
|
||||
5 0.5919430000E+02 0.4847617180E+00
|
||||
6 0.2003100000E+02 0.3351998050E+00
|
||||
S 6
|
||||
1 0.3394780000E+03 -0.2782170105E-02
|
||||
2 0.8101010000E+02 -0.3604990135E-01
|
||||
3 0.2587800000E+02 -0.1166310044E+00
|
||||
4 0.9452210000E+01 0.9683280364E-01
|
||||
5 0.3665660000E+01 0.6144180231E+00
|
||||
6 0.1467460000E+01 0.4037980152E+00
|
||||
S 3
|
||||
1 0.2156230000E+01 -0.2529241139E+00
|
||||
2 0.7489970000E+00 0.3285184468E-01
|
||||
3 0.2831450000E+00 0.1081254762E+01
|
||||
S 1
|
||||
1 0.9983170000E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.3480000000E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.3394780000E+03 0.4564616191E-02
|
||||
2 0.8101010000E+02 0.3369357188E-01
|
||||
3 0.2587800000E+02 0.1397548834E+00
|
||||
4 0.9452210000E+01 0.3393617168E+00
|
||||
5 0.3665660000E+01 0.4509206237E+00
|
||||
6 0.1467460000E+01 0.2385858009E+00
|
||||
P 3
|
||||
1 0.2156230000E+01 -0.1776531273E-01
|
||||
2 0.7489970000E+00 0.2740581964E+00
|
||||
3 0.2831450000E+00 0.7854215630E+00
|
||||
P 1
|
||||
1 0.9983170000E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.3480000000E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.5500000000E+00 1.0000000
|
||||
|
||||
SULFUR
|
||||
S 6
|
||||
1 0.2191710000E+05 0.1869240849E-02
|
||||
2 0.3301490000E+04 0.1423030646E-01
|
||||
3 0.7541460000E+03 0.6969623166E-01
|
||||
4 0.2127110000E+03 0.2384871083E+00
|
||||
5 0.6798960000E+02 0.4833072195E+00
|
||||
6 0.2305150000E+02 0.3380741536E+00
|
||||
S 6
|
||||
1 0.4237350000E+03 -0.2376770499E-02
|
||||
2 0.1007100000E+03 -0.3169300665E-01
|
||||
3 0.3215990000E+02 -0.1133170238E+00
|
||||
4 0.1180790000E+02 0.5609001177E-01
|
||||
5 0.4631100000E+01 0.5922551243E+00
|
||||
6 0.1870250000E+01 0.4550060955E+00
|
||||
S 3
|
||||
1 0.2615840000E+01 -0.2503731142E+00
|
||||
2 0.9221670000E+00 0.6695676310E-01
|
||||
3 0.3412870000E+00 0.1054506269E+01
|
||||
S 1
|
||||
1 0.1171670000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.4050000000E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.4237350000E+03 0.4061009982E-02
|
||||
2 0.1007100000E+03 0.3068129986E-01
|
||||
3 0.3215990000E+02 0.1304519994E+00
|
||||
4 0.1180790000E+02 0.3272049985E+00
|
||||
5 0.4631100000E+01 0.4528509980E+00
|
||||
6 0.1870250000E+01 0.2560419989E+00
|
||||
P 3
|
||||
1 0.2615840000E+01 -0.1451048955E-01
|
||||
2 0.9221670000E+00 0.3102627765E+00
|
||||
3 0.3412870000E+00 0.7544824565E+00
|
||||
P 1
|
||||
1 0.1171670000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.4050000000E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.6500000000E+00 1.0000000
|
||||
|
||||
CHLORINE
|
||||
S 6
|
||||
1 0.2518010000E+05 0.1832959848E-02
|
||||
2 0.3780350000E+04 0.1403419883E-01
|
||||
3 0.8604740000E+03 0.6909739426E-01
|
||||
4 0.2421450000E+03 0.2374519803E+00
|
||||
5 0.7733490000E+02 0.4830339599E+00
|
||||
6 0.2624700000E+02 0.3398559718E+00
|
||||
S 6
|
||||
1 0.4917650000E+03 -0.2297391417E-02
|
||||
2 0.1169840000E+03 -0.3071371894E-01
|
||||
3 0.3741530000E+02 -0.1125280694E+00
|
||||
4 0.1378340000E+02 0.4501632776E-01
|
||||
5 0.5452150000E+01 0.5893533634E+00
|
||||
6 0.2225880000E+01 0.4652062868E+00
|
||||
S 3
|
||||
1 0.3186490000E+01 -0.2518280280E+00
|
||||
2 0.1144270000E+01 0.6158925141E-01
|
||||
3 0.4203770000E+00 0.1060184328E+01
|
||||
S 1
|
||||
1 0.1426570000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.4830000000E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.4917650000E+03 0.3989400879E-02
|
||||
2 0.1169840000E+03 0.3031770668E-01
|
||||
3 0.3741530000E+02 0.1298800286E+00
|
||||
4 0.1378340000E+02 0.3279510723E+00
|
||||
5 0.5452150000E+01 0.4535271000E+00
|
||||
6 0.2225880000E+01 0.2521540556E+00
|
||||
P 3
|
||||
1 0.3186490000E+01 -0.1429931472E-01
|
||||
2 0.1144270000E+01 0.3235723331E+00
|
||||
3 0.4203770000E+00 0.7435077653E+00
|
||||
P 1
|
||||
1 0.1426570000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.4830000000E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.7500000000E+00 1.0000000
|
||||
|
||||
ARGON
|
||||
S 6
|
||||
1 0.2834830000E+05 0.1825260192E-02
|
||||
2 0.4257620000E+04 0.1396860147E-01
|
||||
3 0.9698570000E+03 0.6870730723E-01
|
||||
4 0.2732630000E+03 0.2362040249E+00
|
||||
5 0.8736950000E+02 0.4822140508E+00
|
||||
6 0.2968670000E+02 0.3420430360E+00
|
||||
S 6
|
||||
1 0.5758910000E+03 -0.2159720895E-02
|
||||
2 0.1368160000E+03 -0.2907751206E-01
|
||||
3 0.4380980000E+02 -0.1108270460E+00
|
||||
4 0.1620940000E+02 0.2769991148E-01
|
||||
5 0.6460840000E+01 0.5776132395E+00
|
||||
6 0.2651140000E+01 0.4886882026E+00
|
||||
S 3
|
||||
1 0.3860280000E+01 -0.2555929604E+00
|
||||
2 0.1413730000E+01 0.3780674206E-01
|
||||
3 0.5166460000E+00 0.1080564060E+01
|
||||
S 1
|
||||
1 0.1738880000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.6000000000E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.5758910000E+03 0.3806649842E-02
|
||||
2 0.1368160000E+03 0.2923049879E-01
|
||||
3 0.4380980000E+02 0.1264669948E+00
|
||||
4 0.1620940000E+02 0.3235099866E+00
|
||||
5 0.6460840000E+01 0.4548959811E+00
|
||||
6 0.2651140000E+01 0.2566299894E+00
|
||||
P 3
|
||||
1 0.3860280000E+01 -0.1591969040E-01
|
||||
2 0.1413730000E+01 0.3246458042E+00
|
||||
3 0.5166460000E+00 0.7439895512E+00
|
||||
P 1
|
||||
1 0.1738880000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.6000000000E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.8500000000E+00 1.0000000
|
||||
$END
|
||||
582
data/basis/6-31++g_star_star
Normal file
582
data/basis/6-31++g_star_star
Normal file
@ -0,0 +1,582 @@
|
||||
!----------------------------------------------------------------------
|
||||
! Basis Set Exchange
|
||||
! Version 2.1.0+44.g1191679.dirty
|
||||
! https://www.basissetexchange.org
|
||||
!----------------------------------------------------------------------
|
||||
! Basis set: 6-31++G**
|
||||
! Description: 6-31G + diffuse and polarization functions on all atoms
|
||||
! Role: orbital
|
||||
! Version: 1 (Data from Gaussian 09/GAMESS)
|
||||
!----------------------------------------------------------------------
|
||||
|
||||
|
||||
$DATA
|
||||
|
||||
HYDROGEN
|
||||
S 3
|
||||
1 0.1873113696E+02 0.3349460434E-01
|
||||
2 0.2825394365E+01 0.2347269535E+00
|
||||
3 0.6401216923E+00 0.8137573261E+00
|
||||
S 1
|
||||
1 0.1612777588E+00 1.0000000
|
||||
S 1
|
||||
1 0.3600000000E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.1100000000E+01 1.0000000
|
||||
|
||||
HELIUM
|
||||
S 3
|
||||
1 0.3842163400E+02 0.4013973935E-01
|
||||
2 0.5778030000E+01 0.2612460970E+00
|
||||
3 0.1241774000E+01 0.7931846246E+00
|
||||
S 1
|
||||
1 0.2979640000E+00 1.0000000
|
||||
S 1
|
||||
1 0.8600000000E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.1100000000E+01 1.0000000
|
||||
|
||||
LITHIUM
|
||||
S 6
|
||||
1 0.6424189150E+03 0.2142607810E-02
|
||||
2 0.9679851530E+02 0.1620887150E-01
|
||||
3 0.2209112120E+02 0.7731557250E-01
|
||||
4 0.6201070250E+01 0.2457860520E+00
|
||||
5 0.1935117680E+01 0.4701890040E+00
|
||||
6 0.6367357890E+00 0.3454708450E+00
|
||||
S 3
|
||||
1 0.2324918408E+01 -0.3509174574E-01
|
||||
2 0.6324303556E+00 -0.1912328431E+00
|
||||
3 0.7905343475E-01 0.1083987795E+01
|
||||
S 1
|
||||
1 0.3596197175E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.7400000000E-02 0.1000000000E+01
|
||||
P 3
|
||||
1 0.2324918408E+01 0.8941508043E-02
|
||||
2 0.6324303556E+00 0.1410094640E+00
|
||||
3 0.7905343475E-01 0.9453636953E+00
|
||||
P 1
|
||||
1 0.3596197175E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.7400000000E-02 0.1000000000E+01
|
||||
D 1
|
||||
1 0.2000000000E+00 1.0000000
|
||||
|
||||
BERYLLIUM
|
||||
S 6
|
||||
1 0.1264585690E+04 0.1944757590E-02
|
||||
2 0.1899368060E+03 0.1483505200E-01
|
||||
3 0.4315908900E+02 0.7209054629E-01
|
||||
4 0.1209866270E+02 0.2371541500E+00
|
||||
5 0.3806323220E+01 0.4691986519E+00
|
||||
6 0.1272890300E+01 0.3565202279E+00
|
||||
S 3
|
||||
1 0.3196463098E+01 -0.1126487285E+00
|
||||
2 0.7478133038E+00 -0.2295064079E+00
|
||||
3 0.2199663302E+00 0.1186916764E+01
|
||||
S 1
|
||||
1 0.8230990070E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.2070000000E-01 0.1000000000E+01
|
||||
P 3
|
||||
1 0.3196463098E+01 0.5598019980E-01
|
||||
2 0.7478133038E+00 0.2615506110E+00
|
||||
3 0.2199663302E+00 0.7939723389E+00
|
||||
P 1
|
||||
1 0.8230990070E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.2070000000E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.4000000000E+00 1.0000000
|
||||
|
||||
BORON
|
||||
S 6
|
||||
1 0.2068882250E+04 0.1866274590E-02
|
||||
2 0.3106495700E+03 0.1425148170E-01
|
||||
3 0.7068303300E+02 0.6955161850E-01
|
||||
4 0.1986108030E+02 0.2325729330E+00
|
||||
5 0.6299304840E+01 0.4670787120E+00
|
||||
6 0.2127026970E+01 0.3634314400E+00
|
||||
S 3
|
||||
1 0.4727971071E+01 -0.1303937974E+00
|
||||
2 0.1190337736E+01 -0.1307889514E+00
|
||||
3 0.3594116829E+00 0.1130944484E+01
|
||||
S 1
|
||||
1 0.1267512469E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.3150000000E-01 0.1000000000E+01
|
||||
P 3
|
||||
1 0.4727971071E+01 0.7459757992E-01
|
||||
2 0.1190337736E+01 0.3078466771E+00
|
||||
3 0.3594116829E+00 0.7434568342E+00
|
||||
P 1
|
||||
1 0.1267512469E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.3150000000E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.6000000000E+00 1.0000000
|
||||
|
||||
CARBON
|
||||
S 6
|
||||
1 0.3047524880E+04 0.1834737132E-02
|
||||
2 0.4573695180E+03 0.1403732281E-01
|
||||
3 0.1039486850E+03 0.6884262226E-01
|
||||
4 0.2921015530E+02 0.2321844432E+00
|
||||
5 0.9286662960E+01 0.4679413484E+00
|
||||
6 0.3163926960E+01 0.3623119853E+00
|
||||
S 3
|
||||
1 0.7868272350E+01 -0.1193324198E+00
|
||||
2 0.1881288540E+01 -0.1608541517E+00
|
||||
3 0.5442492580E+00 0.1143456438E+01
|
||||
S 1
|
||||
1 0.1687144782E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.4380000000E-01 0.1000000000E+01
|
||||
P 3
|
||||
1 0.7868272350E+01 0.6899906659E-01
|
||||
2 0.1881288540E+01 0.3164239610E+00
|
||||
3 0.5442492580E+00 0.7443082909E+00
|
||||
P 1
|
||||
1 0.1687144782E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.4380000000E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.8000000000E+00 1.0000000
|
||||
|
||||
NITROGEN
|
||||
S 6
|
||||
1 0.4173511460E+04 0.1834772160E-02
|
||||
2 0.6274579110E+03 0.1399462700E-01
|
||||
3 0.1429020930E+03 0.6858655181E-01
|
||||
4 0.4023432930E+02 0.2322408730E+00
|
||||
5 0.1282021290E+02 0.4690699481E+00
|
||||
6 0.4390437010E+01 0.3604551991E+00
|
||||
S 3
|
||||
1 0.1162636186E+02 -0.1149611817E+00
|
||||
2 0.2716279807E+01 -0.1691174786E+00
|
||||
3 0.7722183966E+00 0.1145851947E+01
|
||||
S 1
|
||||
1 0.2120314975E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.6390000000E-01 0.1000000000E+01
|
||||
P 3
|
||||
1 0.1162636186E+02 0.6757974388E-01
|
||||
2 0.2716279807E+01 0.3239072959E+00
|
||||
3 0.7722183966E+00 0.7408951398E+00
|
||||
P 1
|
||||
1 0.2120314975E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.6390000000E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.8000000000E+00 1.0000000
|
||||
|
||||
OXYGEN
|
||||
S 6
|
||||
1 0.5484671660E+04 0.1831074430E-02
|
||||
2 0.8252349460E+03 0.1395017220E-01
|
||||
3 0.1880469580E+03 0.6844507810E-01
|
||||
4 0.5296450000E+02 0.2327143360E+00
|
||||
5 0.1689757040E+02 0.4701928980E+00
|
||||
6 0.5799635340E+01 0.3585208530E+00
|
||||
S 3
|
||||
1 0.1553961625E+02 -0.1107775495E+00
|
||||
2 0.3599933586E+01 -0.1480262627E+00
|
||||
3 0.1013761750E+01 0.1130767015E+01
|
||||
S 1
|
||||
1 0.2700058226E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.8450000000E-01 0.1000000000E+01
|
||||
P 3
|
||||
1 0.1553961625E+02 0.7087426823E-01
|
||||
2 0.3599933586E+01 0.3397528391E+00
|
||||
3 0.1013761750E+01 0.7271585773E+00
|
||||
P 1
|
||||
1 0.2700058226E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.8450000000E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.8000000000E+00 1.0000000
|
||||
|
||||
FLUORINE
|
||||
S 6
|
||||
1 0.7001713090E+04 0.1819616901E-02
|
||||
2 0.1051366090E+04 0.1391607961E-01
|
||||
3 0.2392856900E+03 0.6840532453E-01
|
||||
4 0.6739744530E+02 0.2331857601E+00
|
||||
5 0.2151995730E+02 0.4712674392E+00
|
||||
6 0.7403101300E+01 0.3566185462E+00
|
||||
S 3
|
||||
1 0.2084795280E+02 -0.1085069751E+00
|
||||
2 0.4808308340E+01 -0.1464516581E+00
|
||||
3 0.1344069860E+01 0.1128688581E+01
|
||||
S 1
|
||||
1 0.3581513930E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.1076000000E+00 0.1000000000E+01
|
||||
P 3
|
||||
1 0.2084795280E+02 0.7162872424E-01
|
||||
2 0.4808308340E+01 0.3459121027E+00
|
||||
3 0.1344069860E+01 0.7224699564E+00
|
||||
P 1
|
||||
1 0.3581513930E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.1076000000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.8000000000E+00 1.0000000
|
||||
|
||||
NEON
|
||||
S 6
|
||||
1 0.8425851530E+04 0.1884348050E-02
|
||||
2 0.1268519400E+04 0.1433689940E-01
|
||||
3 0.2896214140E+03 0.7010962331E-01
|
||||
4 0.8185900400E+02 0.2373732660E+00
|
||||
5 0.2625150790E+02 0.4730071261E+00
|
||||
6 0.9094720510E+01 0.3484012410E+00
|
||||
S 3
|
||||
1 0.2653213100E+02 -0.1071182872E+00
|
||||
2 0.6101755010E+01 -0.1461638213E+00
|
||||
3 0.1696271530E+01 0.1127773503E+01
|
||||
S 1
|
||||
1 0.4458187000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.1300000000E+00 0.1000000000E+01
|
||||
P 3
|
||||
1 0.2653213100E+02 0.7190958851E-01
|
||||
2 0.6101755010E+01 0.3495133720E+00
|
||||
3 0.1696271530E+01 0.7199405121E+00
|
||||
P 1
|
||||
1 0.4458187000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.1300000000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.8000000000E+00 1.0000000
|
||||
|
||||
SODIUM
|
||||
S 6
|
||||
1 0.9993200000E+04 0.1937659277E-02
|
||||
2 0.1499890000E+04 0.1480699448E-01
|
||||
3 0.3419510000E+03 0.7270547288E-01
|
||||
4 0.9467960000E+02 0.2526289058E+00
|
||||
5 0.2973450000E+02 0.4932418160E+00
|
||||
6 0.1000630000E+02 0.3131688832E+00
|
||||
S 6
|
||||
1 0.1509630000E+03 -0.3542083504E-02
|
||||
2 0.3558780000E+02 -0.4395884348E-01
|
||||
3 0.1116830000E+02 -0.1097521086E+00
|
||||
4 0.3902010000E+01 0.1873981854E+00
|
||||
5 0.1381770000E+01 0.6466996397E+00
|
||||
6 0.4663820000E+00 0.3060583027E+00
|
||||
S 3
|
||||
1 0.4979660000E+00 -0.2485031593E+00
|
||||
2 0.8435290000E-01 -0.1317040844E+00
|
||||
3 0.6663500000E-01 0.1233520791E+01
|
||||
S 1
|
||||
1 0.2595440000E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.7600000000E-02 0.1000000000E+01
|
||||
P 6
|
||||
1 0.1509630000E+03 0.5001659710E-02
|
||||
2 0.3558780000E+02 0.3551089794E-01
|
||||
3 0.1116830000E+02 0.1428249917E+00
|
||||
4 0.3902010000E+01 0.3386199803E+00
|
||||
5 0.1381770000E+01 0.4515789738E+00
|
||||
6 0.4663820000E+00 0.2732709841E+00
|
||||
P 3
|
||||
1 0.4979660000E+00 -0.2302250043E-01
|
||||
2 0.8435290000E-01 0.9503590176E+00
|
||||
3 0.6663500000E-01 0.5985790111E-01
|
||||
P 1
|
||||
1 0.2595440000E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.7600000000E-02 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1750000000E+00 1.0000000
|
||||
|
||||
MAGNESIUM
|
||||
S 6
|
||||
1 0.1172280000E+05 0.1977829317E-02
|
||||
2 0.1759930000E+04 0.1511399478E-01
|
||||
3 0.4008460000E+03 0.7391077448E-01
|
||||
4 0.1128070000E+03 0.2491909140E+00
|
||||
5 0.3599970000E+02 0.4879278316E+00
|
||||
6 0.1218280000E+02 0.3196618896E+00
|
||||
S 6
|
||||
1 0.1891800000E+03 -0.3237170471E-02
|
||||
2 0.4521190000E+02 -0.4100790597E-01
|
||||
3 0.1435630000E+02 -0.1126000164E+00
|
||||
4 0.5138860000E+01 0.1486330216E+00
|
||||
5 0.1906520000E+01 0.6164970898E+00
|
||||
6 0.7058870000E+00 0.3648290531E+00
|
||||
S 3
|
||||
1 0.9293400000E+00 -0.2122908985E+00
|
||||
2 0.2690350000E+00 -0.1079854570E+00
|
||||
3 0.1173790000E+00 0.1175844977E+01
|
||||
S 1
|
||||
1 0.4210610000E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.1460000000E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.1891800000E+03 0.4928129921E-02
|
||||
2 0.4521190000E+02 0.3498879944E-01
|
||||
3 0.1435630000E+02 0.1407249977E+00
|
||||
4 0.5138860000E+01 0.3336419947E+00
|
||||
5 0.1906520000E+01 0.4449399929E+00
|
||||
6 0.7058870000E+00 0.2692539957E+00
|
||||
P 3
|
||||
1 0.9293400000E+00 -0.2241918123E-01
|
||||
2 0.2690350000E+00 0.1922708390E+00
|
||||
3 0.1173790000E+00 0.8461802916E+00
|
||||
P 1
|
||||
1 0.4210610000E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.1460000000E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1750000000E+00 1.0000000
|
||||
|
||||
ALUMINUM
|
||||
S 6
|
||||
1 0.1398310000E+05 0.1942669947E-02
|
||||
2 0.2098750000E+04 0.1485989959E-01
|
||||
3 0.4777050000E+03 0.7284939800E-01
|
||||
4 0.1343600000E+03 0.2468299932E+00
|
||||
5 0.4287090000E+02 0.4872579866E+00
|
||||
6 0.1451890000E+02 0.3234959911E+00
|
||||
S 6
|
||||
1 0.2396680000E+03 -0.2926190028E-02
|
||||
2 0.5744190000E+02 -0.3740830036E-01
|
||||
3 0.1828590000E+02 -0.1144870011E+00
|
||||
4 0.6599140000E+01 0.1156350011E+00
|
||||
5 0.2490490000E+01 0.6125950058E+00
|
||||
6 0.9445450000E+00 0.3937990037E+00
|
||||
S 3
|
||||
1 0.1277900000E+01 -0.2276069245E+00
|
||||
2 0.3975900000E+00 0.1445835873E-02
|
||||
3 0.1600950000E+00 0.1092794439E+01
|
||||
S 1
|
||||
1 0.5565770000E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.3180000000E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.2396680000E+03 0.4602845582E-02
|
||||
2 0.5744190000E+02 0.3319896813E-01
|
||||
3 0.1828590000E+02 0.1362818692E+00
|
||||
4 0.6599140000E+01 0.3304756828E+00
|
||||
5 0.2490490000E+01 0.4491455689E+00
|
||||
6 0.9445450000E+00 0.2657037450E+00
|
||||
P 3
|
||||
1 0.1277900000E+01 -0.1751260189E-01
|
||||
2 0.3975900000E+00 0.2445330264E+00
|
||||
3 0.1600950000E+00 0.8049340867E+00
|
||||
P 1
|
||||
1 0.5565770000E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.3180000000E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.3250000000E+00 1.0000000
|
||||
|
||||
SILICON
|
||||
S 6
|
||||
1 0.1611590000E+05 0.1959480216E-02
|
||||
2 0.2425580000E+04 0.1492880164E-01
|
||||
3 0.5538670000E+03 0.7284780801E-01
|
||||
4 0.1563400000E+03 0.2461300271E+00
|
||||
5 0.5006830000E+02 0.4859140535E+00
|
||||
6 0.1701780000E+02 0.3250020358E+00
|
||||
S 6
|
||||
1 0.2927180000E+03 -0.2780941415E-02
|
||||
2 0.6987310000E+02 -0.3571461817E-01
|
||||
3 0.2233630000E+02 -0.1149850585E+00
|
||||
4 0.8150390000E+01 0.9356344760E-01
|
||||
5 0.3134580000E+01 0.6030173068E+00
|
||||
6 0.1225430000E+01 0.4189592131E+00
|
||||
S 3
|
||||
1 0.1727380000E+01 -0.2446310042E+00
|
||||
2 0.5729220000E+00 0.4315737717E-02
|
||||
3 0.2221920000E+00 0.1098184508E+01
|
||||
S 1
|
||||
1 0.7783690000E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.3310000000E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.2927180000E+03 0.4438264521E-02
|
||||
2 0.6987310000E+02 0.3266793328E-01
|
||||
3 0.2233630000E+02 0.1347211372E+00
|
||||
4 0.8150390000E+01 0.3286783348E+00
|
||||
5 0.3134580000E+01 0.4496404580E+00
|
||||
6 0.1225430000E+01 0.2613722662E+00
|
||||
P 3
|
||||
1 0.1727380000E+01 -0.1779510605E-01
|
||||
2 0.5729220000E+00 0.2535390863E+00
|
||||
3 0.2221920000E+00 0.8006692724E+00
|
||||
P 1
|
||||
1 0.7783690000E-01 0.1000000000E+01
|
||||