mirror of
https://github.com/pfloos/quack
synced 2024-12-31 08:36:05 +01:00
231 lines
7.7 KiB
Plaintext
231 lines
7.7 KiB
Plaintext
!----------------------------------------------------------------------
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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
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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
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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
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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
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1 0.1703809050E+00 0.1000000000E+01
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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
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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 |