147 lines
5.4 KiB
Plaintext
147 lines
5.4 KiB
Plaintext
===============
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Cyclopentadiene
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===============
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C 0.00000000 0.00000000 -2.33113051
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C 0.00000000 2.22209092 -0.56871188
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C 0.00000000 -2.22209092 -0.56871188
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C 0.00000000 1.38514451 1.83772922
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C 0.00000000 -1.38514451 1.83772922
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H 1.66130504 0.00000000 -3.56414299
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H -1.66130504 0.00000000 -3.56414299
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H 0.00000000 4.16550405 -1.18116624
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H 0.00000000 -4.16550405 -1.18116624
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H 0.00000000 2.54514584 3.51352303
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H 0.00000000 -2.54514584 3.51352303
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cc-pVDZ 100 BF
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Cfour
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HF -192.808319784581
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MP2 -193.471694583002 -0.663374798421
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CCSD -193.515557363805186 -0.707237579224683
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CC3 -193.544894006853781 -0.736574222273275
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CCSDT -193.544566492999309 -0.736246708418799
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CC4 -193.546686469127337 -0.738366684546823
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CCSDTQ
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=====
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Furan
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=====
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C 0.00000000 2.06365826 -0.60051250
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C 0.00000000 -2.06365826 -0.60051250
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C 0.00000000 1.35348578 1.86336416
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C 0.00000000 -1.35348578 1.86336416
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O 0.00000000 0.00000000 -2.13945332
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H 0.00000000 3.86337287 -1.53765695
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H 0.00000000 -3.86337287 -1.53765695
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H 0.00000000 2.59168789 3.47168051
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H 0.00000000 -2.59168789 3.47168051
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cc-pVDZ 90 BF
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Cfour
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HF -228.643312572484575
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MP2 -229.350762946309 -0.707450373824
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CCSD -229.378285257894248 -0.734972685409664
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CC3 -229.409042621239877 -0.765730048755297
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CCSDT -229.407644692870491 -0.764332120385917
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CC4 -229.410178829371802 -0.766866256888079
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CCSDTQ -229.409966781261375 -0.76665420877679
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Dalton
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HF -228.643312572485
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MP2 -229.3507629658025451
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CC2 -229.360495928343
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CCSD -229.3782852538
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CC3 -229.4090426487
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MRCC
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HF -228.6433125723933699
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MP2 -229.350762954683
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CCSD -229.37828519649 -0.734972624097
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CC3 -229.409042619076
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CCSDT -229.407644699645
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CC4 -229.410178825868
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CISD -229.260645347830
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CISDT -229.27741998
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=========
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Imidazole
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=========
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C 0.41662795 2.06006259 0.00000000
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C -1.52618386 -1.62343163 0.00000000
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C 1.04160471 -1.93007427 0.00000000
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N -1.90345764 0.94914956 0.00000000
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N 2.24215443 0.38083431 0.00000000
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H 0.65501634 4.07748278 0.00000000
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H -3.57500545 1.84103166 0.00000000
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H -3.06363894 -2.94559167 0.00000000
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H 2.08673940 -3.67001102 0.00000000
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cc-pVDZ 90 BF
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Cfour
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HF -224.835356714467
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MP2 -225.555786629729 -0.720429915262
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CCSD -225.579555600773460 -0.744198886306645
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CC3 -225.611468227039040 -0.776111512572204
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CCSDT -225.609907888416501 -0.774551173949665
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CC4 -225.612560996345906 -0.777204281879068
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CCSDTQ
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=======
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Pyrrole
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=======
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C 0.00000000 2.11924634 0.62676569
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C 0.00000000 -2.11924634 0.62676569
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C 0.00000000 1.34568862 -1.85506908
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C 0.00000000 -1.34568862 -1.85506908
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N 0.00000000 0.00000000 2.10934391
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H 0.00000000 0.00000000 4.00257355
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H 0.00000000 3.97648410 1.44830201
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H 0.00000000 -3.97648410 1.44830201
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H 0.00000000 2.56726559 -3.47837232
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H 0.00000000 -2.56726559 -3.47837232
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cc-pVDZ 95 BF
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Cfour
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HF -208.828614693633
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MP2 -209.524336644342 -0.695721950709
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CCSD -209.554327546276966 -0.725712852643528
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CC3 -209.584885457786328 -0.756270764152895
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CCSDT -209.583798415096226 -0.755183721462796
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CC4 -209.586191075800997 -0.757576382167585
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CCSDTQ
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=========
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Thiophene
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=========
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C 0.00000000 2.33342542 -0.09858421
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C 0.00000000 -2.33342542 -0.09858421
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C 0.00000000 1.34371718 -2.48297725
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C 0.00000000 -1.34371718 -2.48297725
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S 0.00000000 0.00000000 2.17250692
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H 0.00000000 4.29028016 0.44577296
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H 0.00000000 -4.29028016 0.44577296
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H 0.00000000 2.48760051 -4.16768392
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H 0.00000000 -2.48760051 -4.16768392
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cc-pVDZ 94 BF
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Cfour
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HF -551.321002444800
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MP2 -551.982490121638 -0.661487676839
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CCSD -552.015457778804375 -0.694455334004781
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CC3 -552.047270750728444 -0.726268305928940
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CCSDT -552.046137469176301 -0.725135024376793
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CC4 -552.048664989321765 -0.727662544525096
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CCSDTQ
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