=============== 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 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 -193.546522140393336 -0.738202355812839 CCSD[T] -193.5445243262 -0.7362045408 CCSD(T) -193.5438903507 -0.7355705652 R-CCSD[T] -193.5378570028 -0.7295372174 R-CCSD(T) -193.5373549904 -0.7290352049 CCSD(TQ),B -193.5443570505 -0.7360372650 R1-CCSD(TQ),A -193.5371158817 -0.7287960963 R1-CCSD(TQ),B -193.5370960385 -0.7287762531 R2-CCSD(TQ),A -193.5373606574 -0.7290408720 R2-CCSD(TQ),B -193.5373095301 -0.7289897447 ===== 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 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] -229.4086105533 -0.7652979707 CCSD(T) -229.4073470629 -0.7640344803 R-CCSD[T] -229.4019528090 -0.7586402265 R-CCSD(T) -229.4009408311 -0.7576282485 CCSD(TQ),B -229.4077927640 -0.7644801815 R1-CCSD(TQ),A -229.4007307328 -0.7574181502 R1-CCSD(TQ),B -229.4007277896 -0.7574152071 R2-CCSD(TQ),A -229.4012711927 -0.7579586102 R2-CCSD(TQ),B -229.4011607715 -0.7578481889 ========= 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 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 -225.612306190838837 -0.776949476371663 CCSD[T] -225.6108278651 -0.7754711401 CCSD(T) -225.6098793518 -0.7745226269 R-CCSD[T] -225.6039712374 -0.7686145124 R-CCSD(T) -225.6032078455 -0.7678511205 CCSD(TQ),B -225.6104275857 -0.7750708607 R1-CCSD(TQ),A -225.6030313956 -0.7676746706 R1-CCSD(TQ),B -225.6030424564 -0.7676857314 R2-CCSD(TQ),A -225.6035079574 -0.7681512324 R2-CCSD(TQ),B -225.6033739243 -0.7680171993 ======= 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 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 -209.58597559275506 -0.757360899120397 CCSD[T] -209.5842802107 -0.7556655107 CCSD(T) -209.5835546200 -0.7549399199 R-CCSD[T] -209.5776642284 -0.7490495283 R-CCSD(T) -209.5770820626 -0.7484673625 CCSD(TQ),B -209.5840448744 -0.7554301744 R1-CCSD(TQ),A -209.5768727045 -0.7482580045 R1-CCSD(TQ),B -209.5768771835 -0.7482624835 R2-CCSD(TQ),A -209.5772338327 -0.7486191326 R2-CCSD(TQ),B -209.5771293561 -0.7485146561 ========= 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 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 -552.048452934484089 -0.727450489687365 CCSD[T] -552.0466471061 -0.7256446632 CCSD(T) -552.0458123011 -0.7248098582 R-CCSD[T] -552.0393229199 -0.7183204770 R-CCSD(T) -552.0386602703 -0.7176578274 CCSD(TQ),B -552.0462260016 -0.7252235587 R1-CCSD(TQ),A -552.0382928991 -0.7172904562 R1-CCSD(TQ),B -552.0383031587 -0.7173007158 R2-CCSD(TQ),A -552.0386771706 -0.7176747277 R2-CCSD(TQ),B -552.0385749619 -0.7175725190 ======= 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 HF -230.722244985640 MP2 -231.504577062867 -0.782332077228 MP3 -231.538632128269825 -0.816387142630248 MP4 -231.580784896961347 -0.858539911321773 MP5 -231.576028 -0.8537830144 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 -231.582610176865614 -0.860365191225800 CCSD[T] -231.5804698197 -0.8582248386 CCSD(T) -231.5797739196 -0.8575289386 R-CCSD[T] -231.5711846669 -0.8489396858 R-CCSD(T) -231.5706457581 -0.8484007771 CCSD(TQ),B -231.5800226873 -0.8577777063 R1-CCSD(TQ),A -231.5698779665 -0.8476329854 R1-CCSD(TQ),B -231.5698721480 -0.8476271670 R2-CCSD(TQ),A -231.5702396056 -0.8479946246 R2-CCSD(TQ),B -231.5700968675 -0.8478518864 ======== 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 HF -262.703010944756 MP2 -263.537628678036 -0.834617733280 MP3 -263.556666298770153 -0.853655354014131 MP4 -263.605918033939417 -0.902907089183363 MP5 -263.596846 -0.8938350552 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 -263.605341720068964 -0.902330775312939 CCSD[T] -263.6034413070 -0.9004303611 CCSD(T) -263.6024317808 -0.8994208348 R-CCSD[T] -263.5934869966 -0.8904760506 R-CCSD(T) -263.5927036682 -0.8896927223 CCSD(TQ),B -263.6028552873 -0.8998443413 R1-CCSD(TQ),A -263.5920040986 -0.8889931526 R1-CCSD(TQ),B -263.5920165738 -0.8890056278 R2-CCSD(TQ),A -263.5925816541 -0.8895707081 R2-CCSD(TQ),B -263.5923704825 -0.8893595365 ========== 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 HF -262.669873445804 MP2 -263.508614029774 -0.838740583969 MP3 -263.527149327902 -0.857275882097803 MP4 -263.577799236667 -0.907925790862876 MP5 -263.5681322 -0.8982587542 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 -263.576990082064299 -0.907116636262810 CCSD[T] -263.5750081022 -0.9051346468 CCSD(T) -263.5739685173 -0.9040950620 R-CCSD[T] -263.5647306034 -0.8948571481 R-CCSD(T) -263.5639261215 -0.8940526661 CCSD(TQ),B -263.5744545990 -0.9045811436 R1-CCSD(TQ),A -263.5632356454 -0.8933621901 R1-CCSD(TQ),B -263.5632427278 -0.8933692724 R2-CCSD(TQ),A -263.5638313386 -0.8939578832 R2-CCSD(TQ),B -263.5636020954 -0.8937286400 ======== 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 HF -246.715184707013 MP2 -247.522656534580 -0.807471827567 MP3 -247.549220047586402 -0.834035340573813 MP4 -247.595108304867409 -0.879923597854822 MP5 -247.5880598 -0.872875093 CC2 -247.531513026372 -0.816328319360 CC3 -247.594784382246985 -0.879599675234389 CC4 -247.596006679647360 -0.880821972634781 CCSD -247.555886089592008 -0.840701382579433 CCSDT -247.593059610264277 -0.877874903251700 CCSDTQ -247.596006679647360 -0.880821972634781 CCSD[T] -247.5938457563 -0.8786610490 CCSD(T) -247.5929169946 -0.8777322873 R-CCSD[T] -247.5842095725 -0.8690248653 R-CCSD(T) -247.5834864199 -0.8683017127 CCSD(TQ),B -247.5932141222 -0.8780294149 R1-CCSD(TQ),A -247.5827278301 -0.8675431229 R1-CCSD(TQ),B -247.5827345106 -0.8675498034 R2-CCSD(TQ),A -247.5832042324 -0.8680195252 R2-CCSD(TQ),B -247.5830339582 -0.8678492510 ========== 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 HF -262.713652796899 MP2 -263.543710290177 -0.830057493278 MP3 -263.563265009893314 -0.849612212994749 MP4 -263.612919430489910 -0.899266633591386 MP5 -263.603644 -0.8899912031 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 -263.612628875418693 -0.898976078520330 CCSD[T] -263.6111505052 -0.8974977037 CCSD(T) -263.6098781612 -0.8962253597 R-CCSD[T] -263.6011437775 -0.8874909761 R-CCSD(T) -263.6001444137 -0.8864916123 CCSD(TQ),B -263.6101607033 -0.8965079019 R1-CCSD(TQ),A -263.5993553459 -0.8857025445 R1-CCSD(TQ),B -263.5993805319 -0.8857277305 R2-CCSD(TQ),A -263.5999432875 -0.8862904860 R2-CCSD(TQ),B -263.5997605561 -0.8861077546 ========= 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 HF -294.615743073901 MP2 -295.511666063031 -0.895922989130 MP3 -295.515200031440543 -0.899456957539510 MP4 -295.574313404387055 -0.958570330486010 MP5 -295.5600125 -0.9442694261 CC2 -295.524712564571 -0.908969490669 CC3 -295.570596292645462 -0.954853218744419 CC4 -295.571623462749471 -0.955880388848436 CCSD -295.524844022789694 -0.909100948888639 CCSDT -295.567328187306430 -0.951585113405389 CCSDTQ -295.571171239813680 -0.955428165912650 CCSD[T] -295.5693130530 -0.9535699581 CCSD(T) -295.5679912846 -0.9522481897 R-CCSD[T] -295.5578922308 -0.9421491360 R-CCSD(T) -295.5568707452 -0.9411276503 CCSD(TQ),B -295.5686908730 -0.9529477782 R1-CCSD(TQ),A -295.5562110279 -0.9404679331 R1-CCSD(TQ),B -295.5562385916 -0.9404954968 R2-CCSD(TQ),A -295.5570183181 -0.9412752232 R2-CCSD(TQ),B -295.5567022411 -0.9409591463 ======== 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 HF -278.717319389695 MP2 -279.567838672171 -0.850519282476 MP3 -279.580912529411535 -0.863593139716035 MP4 -279.634037190758932 -0.916717801063422 MP5 -279.6227554 -0.9054360103 CC2 -279.581725808334 -0.864406418639 CC3 -279.632903200419094 -0.915583810723581 CC4 -279.633395016566340 -0.916075626870853 CCSD -279.591139307707863 -0.873819918012385 CCSDT -279.630035882850507 -0.912716493155011 CCSDTQ -279.633089963354792 -0.915770573661020 CCSD[T] -279.6321303439 -0.9148109404 CCSD(T) -279.6304634244 -0.9131440209 R-CCSD[T] -279.6217917658 -0.9044723623 R-CCSD(T) -279.6204733160 -0.9031539125 CCSD(TQ),B -279.6306801581 -0.9133607546 R1-CCSD(TQ),A -279.6196264635 -0.9023070600 R1-CCSD(TQ),B -279.6196713075 -0.9023519040 R2-CCSD(TQ),A -279.6203171109 -0.9029977074 R2-CCSD(TQ),B -279.6201338439 -0.9028144404