=============== 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 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 ===== 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 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 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 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 ======= 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 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 ========= 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 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 ======= 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 CCSD -231.544033762253434 -0.821788776613854 CC3 -231.581387684239189 -0.859142698599615 CCSDT -231.580171299040643 -0.857926313401076 CC4 -231.582831060510870 -0.860586074871286 CCSDTQ ======== 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 CCSD -263.564039462108155 -0.861028517352127 CC3 -263.604508857029998 -0.901497912273981 CCSDT -263.602361678440957 -0.899350733684886 CC4 -263.605647787083853 -0.902636842327822 CCSDTQ ========== 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 CCSD -263.534747974086542 -0.864874528282081 CC3 -263.576087839704883 -0.906214393900430 CCSDT -263.573862010899859 -0.903988565095408 CC4 -263.577327205407130 -0.907453759605642 CCSDTQ ======== 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 CCSD -247.555886089592008 -0.840701382579433 CC3 -247.594784382246985 -0.879599675234389 CCSDT -247.593059610264277 -0.877874903251700 CC4 CCSDTQ ========== 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 CCSD -263.571629105471231 -0.857976308572695 CC3 -263.612018090419497 -0.898365293520950 CCSDT -263.609733227090373 -0.896080430191809 CC4 -263.612916665641080 -0.899263868742531 CCSDTQ ========= 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 CCSD -295.524844022789694 -0.909100948888639 CC3 -295.570596292645462 -0.954853218744419 CCSDT -295.567328187306430 -0.951585113405389 CC4 CCSDTQ ======== 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 CCSD -279.591139307707863 -0.873819918012385 CC3 -279.632903200419094 -0.915583810723581 CCSDT -279.630035882850507 -0.912716493155011 CC4 CCSDTQ