383 lines
14 KiB
Plaintext
383 lines
14 KiB
Plaintext
===============
|
|
Cyclopentadiene
|
|
===============
|
|
|
|
C 0.00000000 0.00000000 -2.33113051
|
|
C 0.00000000 2.22209092 -0.56871188
|
|
C 0.00000000 -2.22209092 -0.56871188
|
|
C 0.00000000 1.38514451 1.83772922
|
|
C 0.00000000 -1.38514451 1.83772922
|
|
H 1.66130504 0.00000000 -3.56414299
|
|
H -1.66130504 0.00000000 -3.56414299
|
|
H 0.00000000 4.16550405 -1.18116624
|
|
H 0.00000000 -4.16550405 -1.18116624
|
|
H 0.00000000 2.54514584 3.51352303
|
|
H 0.00000000 -2.54514584 3.51352303
|
|
|
|
cc-pVDZ 100 BF
|
|
|
|
Cfour
|
|
HF -192.808319784581
|
|
MP2 -193.471694583002 -0.663374798421
|
|
MP3 -193.509358554889360 -0.701038770308868
|
|
MP4 -193.542804948922736 -0.734485164342225
|
|
MP5 -193.5417531 -0.7334333154
|
|
CC2 -193.478187507263 -0.669867722683
|
|
CC3 -193.544894006853781 -0.736574222273275
|
|
CC4 -193.546686469127337 -0.738366684546823
|
|
CCSD -193.515557363805186 -0.707237579224683
|
|
CCSDT -193.544566492999309 -0.736246708418799
|
|
CCSDTQ
|
|
CCSD(T) -193.5438903 -0.7355705154
|
|
|
|
=====
|
|
Furan
|
|
=====
|
|
|
|
C 0.00000000 2.06365826 -0.60051250
|
|
C 0.00000000 -2.06365826 -0.60051250
|
|
C 0.00000000 1.35348578 1.86336416
|
|
C 0.00000000 -1.35348578 1.86336416
|
|
O 0.00000000 0.00000000 -2.13945332
|
|
H 0.00000000 3.86337287 -1.53765695
|
|
H 0.00000000 -3.86337287 -1.53765695
|
|
H 0.00000000 2.59168789 3.47168051
|
|
H 0.00000000 -2.59168789 3.47168051
|
|
|
|
cc-pVDZ 90 BF
|
|
|
|
Cfour
|
|
HF -228.643312572484575
|
|
MP2 -229.350762946309 -0.707450373824
|
|
MP3 -229.371132765573179 -0.727820193088592
|
|
MP4 -229.409940463261933 -0.766627890777360
|
|
MP5 -229.4032058 -0.7598932275
|
|
CC2 -229.360495909412 -0.717183336927
|
|
CC3 -229.409042621239877 -0.765730048755297
|
|
CC4 -229.410178829371802 -0.766866256888079
|
|
CCSD -229.378285257894248 -0.734972685409664
|
|
CCSDT -229.407644692870491 -0.764332120385917
|
|
CCSDTQ -229.409966781261375 -0.76665420877679
|
|
CCSD(T) -229.4073471 -0.7640345275
|
|
|
|
Dalton
|
|
HF -228.643312572485
|
|
MP2 -229.3507629658025451
|
|
CC2 -229.360495928343
|
|
CCSD -229.3782852538
|
|
CC3 -229.4090426487
|
|
|
|
MRCC
|
|
HF -228.6433125723933699
|
|
MP2 -229.350762954683
|
|
CCSD -229.37828519649 -0.734972624097
|
|
CC3 -229.409042619076
|
|
CCSDT -229.407644699645
|
|
CC4 -229.410178825868
|
|
|
|
CISD -229.260645347830
|
|
CISDT -229.27741998
|
|
|
|
=========
|
|
Imidazole
|
|
=========
|
|
|
|
C 0.41662795 2.06006259 0.00000000
|
|
C -1.52618386 -1.62343163 0.00000000
|
|
C 1.04160471 -1.93007427 0.00000000
|
|
N -1.90345764 0.94914956 0.00000000
|
|
N 2.24215443 0.38083431 0.00000000
|
|
H 0.65501634 4.07748278 0.00000000
|
|
H -3.57500545 1.84103166 0.00000000
|
|
H -3.06363894 -2.94559167 0.00000000
|
|
H 2.08673940 -3.67001102 0.00000000
|
|
|
|
cc-pVDZ 90 BF
|
|
|
|
Cfour
|
|
HF -224.835356714467
|
|
MP2 -225.555786629729 -0.720429915262
|
|
MP3 -225.573185257380885 -0.737828542914060
|
|
MP4 -225.612580404402507 -0.777223689935675
|
|
MP5 -225.6061324 -0.7707756855
|
|
CC2 -225.564372509771 -0.729015795304
|
|
CC3 -225.611468227039040 -0.776111512572204
|
|
CC4 -225.612560996345906 -0.777204281879068
|
|
CCSD -225.579555600773460 -0.744198886306645
|
|
CCSDT -225.609907888416501 -0.774551173949665
|
|
CCSDTQ
|
|
CCSD(T) -225.6098794 -0.7745226855
|
|
|
|
=======
|
|
Pyrrole
|
|
=======
|
|
|
|
C 0.00000000 2.11924634 0.62676569
|
|
C 0.00000000 -2.11924634 0.62676569
|
|
C 0.00000000 1.34568862 -1.85506908
|
|
C 0.00000000 -1.34568862 -1.85506908
|
|
N 0.00000000 0.00000000 2.10934391
|
|
H 0.00000000 0.00000000 4.00257355
|
|
H 0.00000000 3.97648410 1.44830201
|
|
H 0.00000000 -3.97648410 1.44830201
|
|
H 0.00000000 2.56726559 -3.47837232
|
|
H 0.00000000 -2.56726559 -3.47837232
|
|
|
|
cc-pVDZ 95 BF
|
|
|
|
Cfour
|
|
HF -208.828614693633
|
|
MP2 -209.524336644342 -0.695721950709
|
|
MP3 -209.549217802376802 -0.720603108743368
|
|
MP4 -209.585073727182163 -0.756459033548742
|
|
MP5 -209.5808736 -0.7522589064
|
|
CC2 -209.531146598564 -0.702531904930
|
|
CC3 -209.584885457786328 -0.756270764152895
|
|
CC4 -209.586191075800997 -0.757576382167585
|
|
CCSD -209.554327546276966 -0.725712852643528
|
|
CCSDT -209.583798415096226 -0.755183721462796
|
|
CCSDTQ
|
|
CCSD(T) -209.5835546 -0.7549399064
|
|
|
|
=========
|
|
Thiophene
|
|
=========
|
|
|
|
C 0.00000000 2.33342542 -0.09858421
|
|
C 0.00000000 -2.33342542 -0.09858421
|
|
C 0.00000000 1.34371718 -2.48297725
|
|
C 0.00000000 -1.34371718 -2.48297725
|
|
S 0.00000000 0.00000000 2.17250692
|
|
H 0.00000000 4.29028016 0.44577296
|
|
H 0.00000000 -4.29028016 0.44577296
|
|
H 0.00000000 2.48760051 -4.16768392
|
|
H 0.00000000 -2.48760051 -4.16768392
|
|
|
|
cc-pVDZ 94 BF
|
|
|
|
Cfour
|
|
HF -551.321002444800
|
|
MP2 -551.982490121638 -0.661487676839
|
|
MP3 -552.010435926354262 -0.689433481554693
|
|
MP4 -552.047578798893028 -0.726576354093504
|
|
MP5 -552.0426013 -0.7215988552
|
|
CC2 -551.990538291387 -0.669535846587
|
|
CC3 -552.047270750728444 -0.726268305928940
|
|
CC4 -552.048664989321765 -0.727662544525096
|
|
CCSD -552.015457778804375 -0.694455334004781
|
|
CCSDT -552.046137469176301 -0.725135024376793
|
|
CCSDTQ
|
|
CCSD(T) -552.0458121 -0.7248096552
|
|
|
|
=======
|
|
Benzene
|
|
=======
|
|
|
|
C 0.00000000 2.63144965 0.00000000
|
|
C -2.27890225 1.31572483 0.00000000
|
|
C -2.27890225 -1.31572483 0.00000000
|
|
C 0.00000000 -2.63144965 0.00000000
|
|
C 2.27890225 -1.31572483 0.00000000
|
|
C 2.27890225 1.31572483 0.00000000
|
|
H -4.04725813 2.33668557 0.00000000
|
|
H -4.04725813 -2.33668557 0.00000000
|
|
H -0.00000000 -4.67337115 0.00000000
|
|
H 4.04725813 -2.33668557 0.00000000
|
|
H 4.04725813 2.33668557 0.00000000
|
|
H 0.00000000 4.67337115 0.00000000
|
|
|
|
cc-pVDZ 114 BF
|
|
|
|
Cfour
|
|
HF -230.722244985640
|
|
MP2 -231.504577062867 -0.782332077228
|
|
MP3 -231.538632128269825 -0.816387142630248
|
|
MP4 -231.580784896961347 -0.858539911321773
|
|
CC2 -231.511657283736 -0.789412298096
|
|
CC3 -231.581387684239189 -0.859142698599615
|
|
CC4 -231.582831060510870 -0.860586074871286
|
|
CCSD -231.544033762253434 -0.821788776613854
|
|
CCSDT -231.580171299040643 -0.857926313401076
|
|
CCSDTQ
|
|
CCSD(T) -231.5797739 -0.8575289144
|
|
|
|
========
|
|
Pyrazine
|
|
========
|
|
|
|
C 0.00000000 2.13188686 1.31510863
|
|
C 0.00000000 -2.13188686 1.31510863
|
|
C 0.00000000 2.13188686 -1.31510863
|
|
C 0.00000000 -2.13188686 -1.31510863
|
|
N 0.00000000 0.00000000 2.66620111
|
|
N 0.00000000 0.00000000 -2.66620111
|
|
H 0.00000000 3.88751412 2.35234226
|
|
H 0.00000000 -3.88751412 2.35234226
|
|
H 0.00000000 3.88751412 -2.35234226
|
|
H 0.00000000 -3.88751412 -2.35234226
|
|
|
|
cc-pVDZ 104 BF
|
|
|
|
Cfour
|
|
HF -262.703010944756
|
|
MP2 -263.537628678036 -0.834617733280
|
|
MP3 -263.556666298770153 -0.853655354014131
|
|
MP4 -263.605918033939417 -0.902907089183363
|
|
CC2 -263.547474392626 -0.844463447870
|
|
CC3 -263.604508857029998 -0.901497912273981
|
|
CC4 -263.605647787083853 -0.902636842327822
|
|
CCSD -263.564039462108155 -0.861028517352127
|
|
CCSDT -263.602361678440957 -0.899350733684886
|
|
CCSDTQ
|
|
CCSD(T) -263.6024318 -0.8994208552
|
|
|
|
==========
|
|
Pyridazine
|
|
==========
|
|
|
|
C 0.00000000 1.30150855 -2.31552865
|
|
C 0.00000000 -1.30150855 -2.31552865
|
|
C 0.00000000 2.49271907 0.03513416
|
|
C 0.00000000 -2.49271907 0.03513416
|
|
N 0.00000000 1.26228251 2.23104685
|
|
N 0.00000000 -1.26228251 2.23104685
|
|
H 0.00000000 4.52804172 0.19299731
|
|
H 0.00000000 -4.52804172 0.19299731
|
|
H 0.00000000 2.39011496 -4.03967703
|
|
H 0.00000000 -2.39011496 -4.03967703
|
|
|
|
cc-pVDZ 104 BF
|
|
|
|
Cfour
|
|
HF -262.669873445804
|
|
MP2 -263.508614029774 -0.838740583969
|
|
MP3 -263.527149327902 -0.857275882097803
|
|
MP4 -263.577799236667 -0.907925790862876
|
|
CC2 -263.518782299415 -0.848908853611
|
|
CC3 -263.576087839704883 -0.906214393900430
|
|
CC4 -263.577327205407130 -0.907453759605642
|
|
CCSD -263.534747974086542 -0.864874528282081
|
|
CCSDT -263.573862010899859 -0.903988565095408
|
|
CCSDTQ
|
|
CCSD(T) -263.5739685 -0.9040950542
|
|
|
|
========
|
|
Pyridine
|
|
========
|
|
|
|
C 0.00000000 0.00000000 -2.66451139
|
|
C 0.00000000 2.25494985 -1.32069889
|
|
C 0.00000000 -2.25494985 -1.32069889
|
|
C 0.00000000 2.15398594 1.30669632
|
|
C 0.00000000 -2.15398594 1.30669632
|
|
N 0.00000000 0.00000000 2.62778932
|
|
H 0.00000000 0.00000000 -4.70641516
|
|
H 0.00000000 4.05768507 -2.27625442
|
|
H 0.00000000 -4.05768507 -2.27625442
|
|
H 0.00000000 3.88059079 2.40341581
|
|
H 0.00000000 -3.88059079 2.40341581
|
|
|
|
cc-pVDZ 109 BF
|
|
|
|
Cfour
|
|
HF -246.715184707013
|
|
MP2 -247.522656534580 -0.807471827567
|
|
MP3 -247.549220047586402 -0.834035340573813
|
|
MP4 -247.595108304867409 -0.879923597854822
|
|
CC2 -247.531513026372 -0.816328319360
|
|
CC3 -247.594784382246985 -0.879599675234389
|
|
CC4
|
|
CCSD -247.555886089592008 -0.840701382579433
|
|
CCSDT -247.593059610264277 -0.877874903251700
|
|
CCSDTQ
|
|
CCSD(T) -247.592917 -0.877732293
|
|
|
|
==========
|
|
Pyrimidine
|
|
==========
|
|
|
|
C 0.00000000 0.00000000 2.41518350
|
|
C 0.00000000 -0.00000000 -2.60410885
|
|
C 0.00000000 2.23272561 -1.22869402
|
|
C 0.00000000 -2.23272561 -1.22869402
|
|
N 0.00000000 2.26214196 1.29619742
|
|
N 0.00000000 -2.26214196 1.29619742
|
|
H 0.00000000 0.00000000 4.45780256
|
|
H 0.00000000 0.00000000 -4.64120942
|
|
H 0.00000000 4.05149341 -2.16351748
|
|
H 0.00000000 -4.05149341 -2.16351748
|
|
|
|
cc-pVDZ 104 BF
|
|
|
|
Cfour
|
|
HF -262.713652796899
|
|
MP2 -263.543710290177 -0.830057493278
|
|
MP3 -263.563265009893314 -0.849612212994749
|
|
MP4 -263.612919430489910 -0.899266633591386
|
|
CC2 -263.554961634033 -0.841308837134
|
|
CC3 -263.612018090419497 -0.898365293520950
|
|
CC4 -263.612916665641080 -0.899263868742531
|
|
CCSD -263.571629105471231 -0.857976308572695
|
|
CCSDT -263.609733227090373 -0.896080430191809
|
|
CCSDTQ
|
|
CCSD(T) -263.6098782 -0.8962254031
|
|
|
|
=========
|
|
Tetrazine
|
|
=========
|
|
C 0.00000000 0.00000000 2.38208164
|
|
C 0.00000000 0.00000000 -2.38208164
|
|
N 2.25673244 0.00000000 1.24973261
|
|
N -2.25673244 0.00000000 1.24973261
|
|
N 2.25673244 0.00000000 -1.24973261
|
|
N -2.25673244 0.00000000 -1.24973261
|
|
H 0.00000000 0.00000000 4.41850901
|
|
H 0.00000000 0.00000000 -4.41850901
|
|
|
|
cc-pVDZ 94 BF
|
|
|
|
Cfour
|
|
HF -294.615743073901
|
|
MP2 -295.511666063031 -0.895922989130
|
|
MP3 -295.515200031440543 -0.899456957539510
|
|
MP4 -295.574313404387055 -0.958570330486010
|
|
CC2 -295.524712564571 -0.908969490669
|
|
CC3 -295.570596292645462 -0.954853218744419
|
|
CC4
|
|
CCSD -295.524844022789694 -0.909100948888639
|
|
CCSDT -295.567328187306430 -0.951585113405389
|
|
CCSDTQ
|
|
CCSD(T) -295.5679913 -0.9522482261
|
|
|
|
========
|
|
Triazine
|
|
========
|
|
|
|
C 0.00000000 -2.11414732 -1.22060353
|
|
C 0.00000000 0.00000000 2.44120705
|
|
C 0.00000000 2.11414732 -1.22060353
|
|
N 0.00000000 -2.24624733 1.29687150
|
|
N 0.00000000 2.24624733 1.29687150
|
|
N 0.00000000 0.00000000 -2.59374300
|
|
H 0.00000000 3.88296710 -2.24183210
|
|
H 0.00000000 -3.88296710 -2.24183210
|
|
H 0.00000000 0.00000000 4.48366420
|
|
|
|
cc-pVDZ 99 BF
|
|
|
|
Cfour
|
|
HF -278.717319389695
|
|
MP2 -279.567838672171 -0.850519282476
|
|
MP3 -279.580912529411535 -0.863593139716035
|
|
MP4 -279.634037190758932 -0.916717801063422
|
|
CC2 -279.581725808334 -0.864406418639
|
|
CC3 -279.632903200419094 -0.915583810723581
|
|
CC4
|
|
CCSD -279.591139307707863 -0.873819918012385
|
|
CCSDT -279.630035882850507 -0.912716493155011
|
|
CCSDTQ
|
|
CCSD(T) -279.6304634 -0.9131440103
|
|
|
|
|
|
|