3 HOO- CCSD(T)-F12B/AVTZ BENCHMARK ENERGY=-150.819876578656 O 0.0000000000 0.0063743278 -0.7860633372 O 0.0000000000 -0.0619097356 0.7291700571 H 0.0000000000 0.8815338242 0.9030878292 5 CH3F CCSD(T)-F12B/AVTZ BENCHMARK ENERGY=-139.624269629801 F -0.0000000000 0.0000000000 -0.6423806224 C -0.0000000000 0.0000000000 0.7413237532 H 1.0310487027 0.0000000000 1.0913898127 H -0.5155243514 0.8929143691 1.0913898127 H -0.5155243514 -0.8929143691 1.0913898127 5 CH3Cl CCSD(T)-F12B/AVTZ BENCHMARK ENERGY=-499.612133940541 Cl -0.0000000000 0.0000000000 -0.5511070015 C -0.0000000000 0.0000000000 1.2306831265 H 1.0297831143 0.0000000000 1.5730637046 H -0.5148915571 0.8918183373 1.5730637046 H -0.5148915571 -0.8918183373 1.5730637046 5 CH3Br CCSD(T)-F12B/AVTZ,BR=AVTZ-PP BENCHMARK ENERGY=-455.571540301148 Br -0.0000000000 0.0000000000 -0.3179442747 C -0.0000000000 0.0000000000 1.6233650454 H 1.0327173374 0.0000000000 1.9534171221 H -0.5163586687 0.8943594491 1.9534171221 H -0.5163586687 -0.8943594491 1.9534171221 5 CH3I CCSD(T)-F12B/AVTZ,I=AVTZ-PP BENCHMARK ENERGY=-334.701929107003 I -0.0000000000 0.0000000000 -0.2339586709 C -0.0000000000 0.0000000000 1.9090031955 H 1.0335802901 0.0000000000 2.2361057640 H -0.5167901451 0.8951067881 2.2361057640 H -0.5167901451 -0.8951067881 2.2361057640 8 HMIN1 Y=F CCSD(T)-F12B/AVTZ BENCHMARK ENERGY=-290.465615594954 F -0.1979422465 -0.0032696120 -2.3297235648 C 0.3607739599 0.0139656571 -1.0275318459 H 0.9842768042 0.9041530168 -0.9534710537 H 0.9759733853 -0.8780017488 -0.9216408819 H -0.4184786421 0.0273023900 -0.2593500903 O -0.8469200189 0.0041755073 1.7328201962 O 0.6627761622 -0.0607195108 1.7944128189 H 0.8130529063 0.7392979236 2.3022302100 8 HMIN1 Y=Cl CCSD(T)-F12B/AVTZ BENCHMARK ENERGY=-650.457465886266 Cl -0.1289171776 0.0027370473 -2.0513199074 C 0.5837031747 -0.0010124054 -0.3805330923 H 1.2135184280 0.8807859245 -0.3122315735 H 1.1841387754 -0.9017749626 -0.3002153608 H -0.2126906034 0.0131760410 0.3842305781 O -0.8937729586 -0.0013338532 2.1349969310 O 0.5652546344 -0.0522125696 2.5210742651 H 0.6085905003 0.7735670112 3.0078283902 8 HMIN1 Y=Br CCSD(T)-F12B/AVTZ,BR=AVTZ-PP BENCHMARK ENERGY=-606.418086319196 C -0.6862420077 -0.0097340543 -0.4444530402 H 0.1352406215 0.0041473431 -1.1883424764 Br 0.0623453023 0.0022873917 1.3844766571 O 0.9076993305 -0.0055271601 -2.8507361970 O -0.5160182030 -0.0459902971 -3.3502717401 H -1.2805911818 -0.9148622072 -0.5114253948 H -1.3145323178 0.8727912845 -0.5061088489 H -0.5222879995 0.7903417607 -3.8207627136 8 HMIN1 Y=I CCSD(T)-F12B/AVTZ,I=AVTZ-PP BENCHMARK ENERGY=-485.549800391497 C -0.8029397468 -0.0366847563 -0.9473070370 H 0.0261420370 -0.0239296578 -1.6960750738 I 0.0426492114 0.0036236326 1.0515832536 O 0.9085883431 -0.0222254374 -3.2283859980 O -0.4430729552 -0.0231487561 -3.8962941318 H -1.3925768468 -0.9471801009 -0.9892741446 H -1.4388037333 0.8414469061 -1.0034756902 H -0.3856982557 0.8308176238 -4.3303839127 8 HMIN2 Y=Br MP2/AVDZ,BR=AVDZ-PP BENCHMARK ENERGY=-606.416869317600 Br -0.1314299671 -0.0559093446 -1.2372246100 C 1.0459757594 0.4795789742 0.2623136702 H 0.9172996881 1.5646885342 0.3646265923 H 2.0649449782 0.2403572464 -0.0723374842 H 0.7461863420 -0.0744459933 1.2044751610 O 0.3600632018 -0.6565675791 2.7949896676 O -0.6341005932 0.4678715921 2.9260270470 H -1.4237312414 -0.0180179059 2.6460526841 8 HMIN2 Y=I CCSD(T)-F12B/AVTZ,I=AVTZ-PP BENCHMARK ENERGY=-485.549542099317 I -0.0854247238 -0.0291269834 -0.9402797194 C 1.1745472623 0.4241710031 0.7636439032 H 1.0926057929 1.4981552857 0.9000857663 H 2.1773012427 0.1411032293 0.4532571097 H 0.7960053802 -0.1433294440 1.6554311453 O 0.2520302220 -0.7049508759 3.2048799346 O -0.6209012380 0.5155499274 3.3001791050 H -1.4515836746 0.1231703788 3.0207568871 8 HTS1 Y=F CCSD(T)-F12B/AVTZ BENCHMARK ENERGY=-290.465107627684 C -0.3408060880 0.0000150677 1.0260964391 H 0.4522779388 -0.0000165209 0.2739410275 F 0.1941773013 -0.0000089113 2.3372321531 O 0.8420965176 0.0000025642 -1.7650186989 O -0.6732605120 -0.0000068408 -1.7443392348 H -0.9565503905 -0.8914982527 0.9209767690 H -0.9564779696 0.8915784027 0.9209787295 H -0.8180672544 -0.0000073298 -2.6918250083 8 HTS1 Y=Cl CCSD(T)-F12B/AVTZ BENCHMARK ENERGY=-650.456906310351 C -0.5538985313 -0.0000040591 0.3751062982 H 0.2547109321 0.0000035089 -0.3728211911 Cl 0.1255491246 0.0000014104 2.0580929579 O 0.8941978508 -0.0000010585 -2.1738159892 O -0.5918795710 0.0000022935 -2.4650517983 H -1.1655935194 -0.8919081686 0.2843313813 H -1.1656272812 0.8918768315 0.2843351832 H -0.5378609676 0.0000069872 -3.4220990239 8 HTS1 Y=Br CCSD(T)-F12B/AVTZ,BR=AVTZ-PP BENCHMARK ENERGY=-606.417474782475 C -0.6576300845 -0.0000043893 -0.4496784115 H 0.1724134300 0.0000040981 -1.1796744694 Br 0.0608714767 0.0000006589 1.3894272350 O 0.9101101524 -0.0000015412 -2.8890744283 O -0.5458177746 0.0000023730 -3.3035809572 H -1.2660362348 -0.8945535704 -0.5284754594 H -1.2660684104 0.8945228690 -0.5284714964 H -0.4118418105 0.0000134669 -4.2527884748 8 HTS1 Y=I CCSD(T)-F12B/AVTZ,I=AVTZ-PP BENCHMARK ENERGY=-485.549169167730 C -0.7784488562 0.0000364025 -0.9528501089 H 0.0561066385 0.0000367716 -1.6902953983 I 0.0418715805 -0.0000029069 1.0553473873 O 0.9146593642 0.0000173695 -3.2637154485 O -0.4767474106 -0.0000250029 -3.8563672342 H -1.3887852576 -0.8953622896 -1.0141473061 H -1.3887844081 0.8954374686 -1.0141169151 H -0.2252490496 -0.0000585790 -4.7814987050 8 HTS2 Y=Cl CCSD(T)-F12B/AVTZ BENCHMARK ENERGY=-650.455626813096 Cl 0.0899510955 0.1113365704 -2.0892225912 C -0.3004352603 -0.3972725556 -0.3846917029 H -0.5191367777 0.4594611038 0.2461835367 H 0.5668630431 -0.9075737723 0.0151344855 H -1.1596854459 -1.0557395620 -0.4446175816 O -0.7282334347 0.1767384732 2.3454155363 O 0.7610184825 -0.0726551401 2.3983552582 H 1.0077373310 0.6696303088 2.9535578286 8 HTS2 Y=Br CCSD(T)-F12B/AVTZ,BR=AVTZ-PP BENCHMARK ENERGY=-606.416168434043 Br 0.0485572998 0.0514089565 -1.4102449542 C -0.4013744971 -0.4388432180 0.4599370159 H -0.5203182206 0.4475635989 1.0765286558 H 0.4248273879 -1.0282555144 0.8352248461 H -1.3214187378 -1.0075120542 0.3997855873 O -0.6973410602 0.2258622925 3.1441955800 O 0.7776507585 -0.0947824386 3.1757701730 H 1.0756984026 0.6615274015 3.6850968781 8 HTS2 Y=I CCSD(T)-F12B/AVTZ,I=AVTZ-PP BENCHMARK ENERGY=-485.547462203494 I 0.0340467347 0.0283754652 -1.0793300626 C -0.4856691104 -0.4069520280 1.0026951619 H -0.5204831459 0.5072612000 1.5874904423 H 0.2953442739 -1.0514915993 1.3837907950 H -1.4505640861 -0.8967029913 0.9585155649 O -0.6691266057 0.2394339803 3.6462210001 O 0.7986909753 -0.1084452111 3.6524083684 H 1.1198216845 0.6384643320 4.1617076737 8 FSMIN Y=Cl CCSD(T)-F12B/AVTZ BENCHMARK ENERGY=-650.436365768598 C -0.3274836890 0.0021676994 -2.4742725954 Cl 0.1908645655 -0.0020457834 -0.7517960517 H -0.2373502704 1.0091051222 -2.8798891789 H 0.3030937257 -0.6774212972 -3.0462022549 H -1.3645642416 -0.3240807998 -2.5404806087 O 0.6980882434 0.0031184614 1.7384389910 O -0.7191122400 -0.0031124076 2.2310789412 H -1.1784531771 0.0384275575 1.3848095945 8 FSMIN Y=Br CCSD(T)-F12B/AVTZ,BR=AVTZ-PP BENCHMARK ENERGY=-606.408558782487 C -0.4012190279 0.0125394716 -2.3874874289 Br 0.1059441122 -0.0066757915 -0.4452641052 H -0.3133344832 1.0284459865 -2.7706629896 H 0.2675338264 -0.6496808251 -2.9358960320 H -1.4290044522 -0.3342636890 -2.4870272313 O 0.6388879065 0.0295497969 1.8792615805 O -0.6981079840 -0.0407136537 2.5317103268 H -1.2027658661 0.5125017837 1.9249498600 8 FSMIN Y=I CCSD(T)-F12B/AVTZ,I=AVTZ-PP BENCHMARK ENERGY=-485.556909163473 C -0.4110074497 0.0145377632 -2.5007070515 I 0.0700604419 -0.0047357734 -0.3126715593 H -0.1803787366 0.9970124118 -2.9132286663 H 0.1845374872 -0.7460422200 -3.0061878715 H -1.4714954990 -0.2010647574 -2.6336816705 O 0.5995358304 0.0348610450 2.0058148980 O -0.6839273695 -0.0580326688 2.7381011261 H -1.1163725363 0.7409295619 2.4177048949 8 HBTS Y=Cl CCSD(T)-F12B/AVDZ BENCHMARK ENERGY=-650.430187456466 C -0.0124767121 -0.7887366319 -2.4569068812 Cl 0.0024953255 0.4734897733 -1.2260328139 H 0.8755029031 -0.7057297425 -3.0836432765 H -0.9055051655 -0.6943387976 -3.0749232109 H -0.0158533381 -1.7540861278 -1.9523484861 O 0.0241403864 -0.1104422067 1.6749530464 O 0.0382175154 -0.1524114003 3.1868839724 H -0.8830667576 0.0710175276 3.3387804230 8 HBTS Y=Br CCSD(T)-F12B/AVDZ,BR=AVDZ-PP BENCHMARK ENERGY=-606.392407031118 C -0.0063010105 -1.2964458522 -1.8789309118 Br -0.0003472140 0.3259212101 -0.8279570022 H 0.8789353096 -1.3172983604 -2.5113581577 H -0.9076279492 -1.3265920064 -2.4879024802 H 0.0074804738 -2.1240361428 -1.1732636069 O 0.0213603493 -0.1472929597 2.0937001820 O 0.0428968498 -0.2019514962 3.6037940082 H -0.8961553416 -0.0767026259 3.7601057898 8 HBTS Y=I CCSD(T)-F12B/AVTZ,I=AVTZ-PP ENERGY=-485.527058541322 C -0.0029836237 -1.7076251862 -1.4769635032 I -0.0004225670 0.2555758884 -0.6197153059 H 0.8795032324 -1.8222591215 -2.0993581332 H -0.9076952469 -1.8355865667 -2.0638915469 H 0.0189479601 -2.3958346509 -0.6372247388 O 0.0136003260 -0.1119287916 2.2852716593 O 0.0488676774 -0.2416333500 3.7921944404 H -0.8935757956 -0.1638446185 3.9563927326 8 PreMIN Y=F CCSD(T)-F12B/AVTZ BENCHMARK ENERGY=-290.465796617598 F 0.1881947997 0.0066100580 -2.3768365130 C -0.2412672466 -0.0025736312 -1.0164081911 H -0.8775386431 0.8613904765 -0.8574844146 H 0.6217622922 0.0417486767 -0.3620697904 H -0.7951794231 -0.9185036002 -0.8419738302 O -0.7570783070 0.0011657378 1.6491917399 O 0.7303224243 -0.0523019955 1.9112684917 H 0.8034592166 0.7331460417 2.4573346230 8 PreMIN Y=Cl CCSD(T)-F12B/AVTZ BENCHMARK ENERGY=-650.456828629903 Cl 0.1129252263 0.0044979590 -2.1147567821 C -0.3623803062 -0.0077216320 -0.3360419616 H -0.9905227481 0.8553433323 -0.1677701954 H 0.5364508095 0.0413927500 0.2641874076 H -0.8991258288 -0.9278351403 -0.1541981615 O -0.7247670282 0.0049522492 2.2963418517 O 0.7757100302 -0.0535488006 2.4572997781 H 0.8908233661 0.7362938586 2.9897593453 8 PreMIN Y=Br CCSD(T)-F12B/AVTZ,BR=AVTZ-PP BENCHMARK ENERGY=-606.417816130167 Br 0.0528358781 0.0016297993 -1.4338858401 C -0.3973617698 -0.0059452573 0.5445971537 H -0.9901045887 0.8806239019 0.7058264586 H 0.5412370540 0.0153809634 1.0787426255 H -0.9490051984 -0.9179472324 0.7099143705 O -0.7106785535 0.0039824997 3.0657626752 O 0.7776307067 -0.0546306643 3.2914957908 H 0.8816911494 0.7675435455 3.7754697727 8 WaldenTS Y=F CCSD(T)-F12B/AVTZ BENCHMARK ENERGY=-290.449355345700 F 0.1959744636 -0.0033532604 -2.3267014285 C -0.1915907149 0.0025526724 -0.6290360439 H 0.2436395853 0.9742421796 -0.4838967544 H 0.3944347609 -0.8723106462 -0.4199834234 H -1.2481377363 -0.0848479925 -0.8155396646 O -0.6896851276 0.0102954961 1.2437955100 O 0.5863911645 -0.0637868849 1.9753904020 H 0.8388822408 0.8647909478 1.9713398380 8 WaldenTS Y=Cl CCSD(T)-F12B/AVTZ BENCHMARK ENERGY=-650.453112060528 Cl 0.1144631280 -0.0010090195 -2.1295889679 C -0.3016749156 0.0078881104 -0.1126788454 H -0.5896750791 1.0371578058 -0.0167261383 H 0.6608790801 -0.2785281434 0.2698276642 H -1.0815332580 -0.7300800819 -0.1079115304 O -0.6949225071 0.0006225267 2.0282088446 O 0.6804649288 -0.0608298983 2.5899790902 H 0.8085997019 0.8686372518 2.7969169226 8 WaldenTS Y=Br CCSD(T)-F12B/AVTZ,BR=AVTZ-PP BENCHMARK ENERGY=-606.395621786160 Br -0.0005382466 0.0529418839 -1.4411663187 C -0.0010000091 -0.3586432136 0.6562541006 H 0.1007637183 0.6243737452 1.0828170957 H -0.9603009629 -0.8289387220 0.7739982291 H 0.8562236352 -1.0015148158 0.7430843679 O -0.0017015940 -0.6974028792 2.9297329647 O 0.0585364974 0.7262081060 3.3787513429 H -0.8442618332 0.8256295680 3.6908732663 8 FSTS1 Y=F CCSD(T)-F12B/AVTZ BENCHMARK ENERGY=-290.390163065926 F 0.0119158082 -0.3780487854 1.7259112859 C -0.0150899310 0.9682339850 0.5555435304 H 1.0352585596 1.1676679475 0.3655984417 H -0.6333057223 1.3251206576 -0.2758668285 H -0.3328382550 1.4887083748 1.4677650645 O -0.0219083153 -0.5747098928 -0.5528599411 O -0.0415767922 0.0314224526 -1.8856388790 H 0.8938271221 0.2302000010 -2.0016436222 8 FSTS1 Y=Cl CCSD(T)-F12B/AVTZ BENCHMARK ENERGY=-650.401092842520 Cl -0.2161926763 0.0067637954 -1.6775820855 C 1.2149526981 -0.0120503946 0.0728482765 H 1.2766586869 0.9357912628 0.5922666564 H 1.2769681879 -0.8741525854 0.7230936331 H 1.9060848216 -0.0640113939 -0.7630536818 O -0.6172275716 -0.0232610488 1.0544665900 O -0.0954761641 -0.0395283131 2.4104350311 H -0.0202468033 0.9047404843 2.5867592442 8 FSTS1 Y=Br CCSD(T)-F12B/AVTZ,BR=AVTZ-PP BENCHMARK ENERGY=-606.370431688840 Br -0.0976306783 0.0031572524 -1.1484272187 C 1.3067021857 -0.0121954857 0.7943923372 H 1.3133541866 0.9314656569 1.3234801030 H 1.3049565055 -0.8824790905 1.4351269737 H 2.0544564369 -0.0550632851 0.0090893587 O -0.6176744736 -0.0263602219 1.6914112469 O -0.1632254553 -0.0370640841 3.0686084941 H -0.1087929949 0.9078702009 3.2495489106 8 FSTS1 Y=I CCSD(T)-F12B/AVTZ,I=AVTZ-PP BENCHMARK ENERGY=-485.508990699246 I -0.0626499364 0.0021195973 -0.8817278315 C 1.3886074666 -0.0114710334 1.2517875725 H 1.3590941679 0.9273453831 1.7888264567 H 1.3486361053 -0.8891398286 1.8811411627 H 2.1774573617 -0.0449302260 0.5073136525 O -0.6043299059 -0.0318202754 2.0797969040 O -0.2360098612 -0.0334524848 3.4804052610 H -0.2053624174 0.9126468816 3.6613838294 8 FSTS2 Y=F CCSD(T)-F12B/AVTZ BENCHMARK ENERGY=-290.396917546634 F -0.1224628993 -0.8817264732 1.0369024782 C 0.2037008611 0.8470021170 1.1002508251 H 1.2347182361 1.0021605535 0.8079952282 H -0.4269222937 1.7124390493 0.8733282707 H 0.1262438294 0.6350470480 2.1747850116 O -0.2628718956 0.7498920123 -0.7969137648 O 0.1921408390 -0.4839339321 -1.4606216628 H 0.0695943108 -1.0450623112 -0.6767441540 8 FSTS2 Y=Cl CCSD(T)-F12B/AVTZ BENCHMARK ENERGY=-650.403207807078 Cl -0.0673664640 -0.4140243796 1.3159472385 C 0.2722193836 1.5015692766 0.2289643659 H 1.1193970666 1.4668835431 -0.4423098281 H -0.5970180948 2.0130973307 -0.1668027844 H 0.5256244721 1.8195141052 1.2354685802 O -0.4609482515 0.3668700781 -1.4622503817 O 0.3288618228 -0.8335006388 -1.6183656409 H 0.1743112184 -1.2229956425 -0.7417997997 8 FSTS2 Y=Br MP2/AVDZ,BR=AVDZ-PP BENCHMARK ENERGY=-606.369831481730 Br -0.0252580997 -0.1570965177 0.9247182952 C 0.2770647437 1.5807977971 -0.5313498711 H 1.1456532886 1.4802699130 -1.1913845567 H -0.5929228004 2.0723795245 -0.9888002737 H 0.5559133043 2.1117970813 0.3978826873 O -0.4873687388 0.2674826873 -1.9494419595 O 0.3229492790 -0.9449628403 -2.0833551804 H 0.2019612702 -1.2941925686 -1.1785018737 8 FSTS2 Y=I MP2/AVDZ,I=AVDZ-PP BENCHMARK ENERGY=-485.507574080295 I -0.0863924399 -0.0130705974 -0.7302997352 C 1.6292805977 0.2801044651 1.0293347785 H 1.4417622466 1.1076124429 1.7234292256 H 2.0868838374 -0.6077067075 1.4864634822 H 2.2465923823 0.6206459374 0.1780208120 O 0.1511469400 -0.5586439038 2.2801200335 O -0.9667989619 0.3641846198 2.4292583538 H -1.3659275511 0.2740020991 1.5413594761 8 DITS Y=F CCSD(T)-F12B/AVTZ BENCHMARK ENERGY=-290.407946190596 H 0.0286411563 -0.9115172013 0.4724745017 O 0.2376074545 -0.6694192743 1.3914562750 O -0.2284829584 0.7209941767 1.3866858449 H 0.0170939299 0.9875967493 0.4439033766 C 0.2603768208 0.7249307007 -1.4950067447 F -0.2161829938 -0.6273630791 -1.2889714579 H -0.5288571417 1.4460726432 -1.6050257901 H 1.3103133378 0.8456340512 -1.2992499882 8 DITS Y=Cl CCSD(T)-F12B/AVTZ BENCHMARK ENERGY=-650.416358053130 H 0.1198031095 -1.0009412120 0.8905166446 O 0.3292862941 -0.7181287706 1.7966426414 O -0.3688516589 0.5665910873 1.8288211069 H -0.0863944072 0.9547383637 0.9434307161 C 0.3139617102 1.2483451601 -0.9588025887 Cl -0.1120197214 -0.4476153189 -1.3215078065 H -0.5220482780 1.9202133327 -0.8769618102 H 1.3155371876 1.3999385541 -0.5974904798 8 DITS Y=Br CCSD(T)-F12B/AVTZ,BR=AVTZ-PP BENCHMARK ENERGY=-606.379168487258 H 0.1590830114 -1.0253462733 1.3689029328 O 0.3575642582 -0.7918908647 2.2906357860 O -0.4160096766 0.4410475979 2.4180040711 H -0.1234865964 0.9354702261 1.5904157587 C 0.3216098870 1.5461273947 -0.2235145709 Br -0.0466441589 -0.2092653947 -0.9481199401 H -0.5471624311 2.1614217026 -0.0722376500 H 1.3045597972 1.6626922209 0.1962341133 8 DITS Y=I CCSD(T)-F12B/AVTZ,I=AVTZ-PP BENCHMARK ENERGY=-485.516456430097 H 0.1500054681 -1.1100830779 1.7753612884 O 0.3731215112 -0.8370734691 2.6795353672 O -0.4481064932 0.3619801498 2.8064792338 H -0.1469971347 0.8892845291 2.0053497632 C 0.3182888234 1.6837640610 0.2497042138 I -0.0264456783 -0.1298487343 -0.7546468019 H -0.5600061873 2.2693331503 0.4608309319 H 1.2840719321 1.7771132338 0.7157123526 8 WaldenPostHMIN Y=F CCSD(T)-F12B/AVTZ BENCHMARK ENERGY=-290.488630435383 F 0.0307088622 0.1080408702 -2.7072152680 C -0.0539735420 -0.5772279596 -0.0234164799 H -0.0556598750 -0.1595810432 -1.0701497062 H 0.8525187625 -1.1814520398 0.1167526451 H -0.9349359131 -1.2014677740 0.1537184051 O -0.0465580835 0.5138221957 0.8892612496 O -0.0004549716 -0.0367004192 2.2466077220 H 0.9486783982 -0.1889922084 2.3295316084 8 WaldenPostHMIN Y=Cl MP2/AVDZ BENCHMARK ENERGY=-650.517345517260 Cl 0.0284101020 0.0197014594 -2.6514651378 H -0.1821556851 0.1402415934 -0.1468263961 C -0.1265449170 -0.4121490589 0.8071653267 H 0.7857816015 -1.0320344702 0.8032961353 H -1.0164615580 -1.0473659802 0.9389770265 O -0.0596136601 0.5733573012 1.8490133689 O 0.0532789936 -0.1743931420 3.1179661541 H 1.0220569386 -0.1753922706 3.2052741227 8 PostHMIN Y=F CCSD(T)-F12B/AVTZ BENCHMARK ENERGY=-290.523405244234 F 0.0809917921 0.3583000473 -1.8501256608 H -0.0964765452 -0.4153893612 -0.8506310439 O -0.2946645487 -1.0280057381 0.0400789230 O 0.4442087138 -0.3015842153 1.0624588474 C -0.2225961030 0.9260090392 1.2111559681 H -1.2532536434 0.7714885080 1.5563661679 H 0.3371788452 1.4863596637 1.9685058158 H -0.2352707770 1.4744233805 0.2647194823 8 PostHMIN Y=Cl CCSD(T)-F12B/AVTZ BENCHMARK ENERGY=-650.536559016378 Cl -0.1137566543 0.0313302482 -1.8553409925 C -1.0598958146 -0.2420152137 1.6311571059 H -1.7697526623 0.3469264791 2.2183407140 H -1.4096369914 -0.3429309927 0.6010604826 H -0.9334175767 -1.2311795452 2.0837944881 O 0.1520067778 0.4834420795 1.6748730339 O 1.1056292161 -0.2859049852 0.9045746057 H 0.7812616756 -0.1264496326 -0.0259592993 8 PostHMIN Y=Br CCSD(T)-F12B/AVTZ,BR=AVTZ-PP BENCHMARK ENERGY=-606.504453545239 Br 0.0125911714 0.0440096013 -1.2841904717 H -0.1295111131 -0.8427533360 0.7725155597 O -0.2858127056 -1.1124143431 1.7141718757 O 0.4944363517 -0.1252475726 2.4277238604 C -0.2461010995 1.0774082735 2.3659164534 H -1.2224402827 0.9537757405 2.8452158105 H 0.3494369471 1.8093698090 2.9175348430 H -0.3745693230 1.3978153152 1.3293748259 8 PostHMIN Y=I CCSD(T)-F12B/AVTZ,I=AVTZ-PP BENCHMARK ENERGY=-485.640910896919 I 0.0069468839 0.0248119409 -1.0150009534 H -0.1259899548 -0.8876300448 1.3372681153 O -0.2859306699 -1.1130817270 2.2837104049 O 0.5063703875 -0.1071850170 2.9552911300 C -0.2500345410 1.0866624610 2.9026407185 H -1.2110440036 0.9563644074 3.4090563672 H 0.3526863480 1.8295036495 3.4305612322 H -0.4099173500 1.3984499250 1.8679613693 8 ABSTS Y=F CCSD(T)-F12B/AVDZ BENCHMARK ENERGY=-290.460909908534 C -0.0016285043 -0.7154824447 -1.3940402201 H 0.0017153437 -0.6567475613 -0.2858853178 F 0.0011799418 0.5690471818 -1.9726448912 O 0.0013855598 -0.7377826324 1.6125088095 O -0.0007616204 0.7261804803 1.9488252386 H -0.8978046753 -1.2289056323 -1.7544413010 H 0.8887354637 -1.2352095679 -1.7598180326 H -0.0053846885 1.1051668168 1.0635846702 8 ABSTS Y=Cl CCSD(T)-F12B/AVTZ BENCHMARK ENERGY=-650.453413860800 C 0.0001155055 -1.1424521782 -0.7574091480 H -0.0003845260 -0.9035087722 0.3372928268 Cl -0.0000388460 0.3945254547 -1.7141743900 O -0.0001247910 -0.6543039292 2.0980515773 O 0.0000780440 0.8364994050 2.2940338953 H -0.8919372668 -1.6883822935 -1.0558709676 H 0.8927784773 -1.6877746883 -1.0551390333 H 0.0002752984 1.1245809993 1.3760085948 8 ABSTS Y=Br CCSD(T)-F12B/AVTZ,BR=AVTZ-PP BENCHMARK ENERGY=-606.414203547471 C -0.0000427045 -1.3736534404 0.0333953132 H -0.0000206615 -1.0072153594 1.0971733950 Br 0.0000059611 0.1868354569 -1.1698306263 O 0.0000494884 -0.5832818713 2.7877866602 O -0.0000321389 0.9172684718 2.8668522674 H -0.8947386669 -1.9350587665 -0.2223858386 H 0.8945961975 -1.9351387856 -0.2224082910 H -0.0000759444 1.1336046621 1.9293271821 8 ABSTS Y=I CCSD(T)-F12B/AVTZ,I=AVTZ-PP BENCHMARK ENERGY=-485.546185433665 C -0.0000210008 -1.5039531039 0.5309923544 H 0.0000057011 -1.0488642198 1.5663021769 I 0.0000018184 0.1198171682 -0.9029892619 O 0.0000263309 -0.5335421457 3.1939064441 O -0.0000147055 0.9652826076 3.2843394251 H -0.8956883194 -2.0781733047 0.3087527983 H 0.8955929706 -2.0782405623 0.3087133250 H -0.0000735745 1.1881210378 2.3486615501 8 ABSMIN1 Y=Br CCSD(T)-F12B/AVTZ,BR=AVTZ-PP BENCHMARK ENERGY=-606.408777765118 C 0.0044984274 -1.3731581967 0.2616121279 H -0.0017956674 -0.8910943155 1.9134536277 Br -0.0006896069 0.1459316032 -1.1210423178 O -0.0052407179 -0.4192307381 2.8408336783 O 0.0042281393 0.9699729857 2.3630713842 H -0.8684215000 -1.9431497748 -0.0849208058 H 0.8839949758 -1.9346485167 -0.0821337746 H 0.0033585214 0.8211762421 1.4027799111 8 ABSMIN1 Y=I CCSD(T)-F12B/AVTZ,I=AVTZ-PP BENCHMARK ENERGY=-485.544360143533 C 0.0000000000 -1.3951338339 0.7846875706 H 0.0000000000 -0.8650339668 2.4539317521 I 0.0000000000 0.0846082430 -0.8954487747 O 0.0000000000 -0.3681385282 3.3553587541 O 0.0000000000 0.9990973430 2.8234350513 H -0.8760849885 -1.9920870889 0.4944902920 H 0.8760849885 -1.9920870889 0.4944902920 H 0.0000000000 0.8060578525 1.8703095952 8 ABSMIN2 Y=F CCSD(T)-F12B/AVTZ BENCHMARK ENERGY=-290.422837123824 C 0.2901988833 -0.7066896034 -1.7050971201 H 0.0526678440 0.8442800546 0.4164672003 F -0.2598296493 0.6270846178 -1.2129738692 O 0.2917419945 0.6468699233 1.3487555670 O -0.2480556452 -0.7057659534 1.4570506778 H 0.0052882791 -1.0656436905 0.5848271483 H -0.4805100161 -1.4079258260 -1.3198375193 H 1.1684457353 -0.8344051172 -1.0374190181 8 ABSMIN2 Y=Cl CCSD(T)-F12B/AVTZ BENCHMARK ENERGY=-650.426859603562 C -1.3520887397 0.3280505571 1.1969832748 H 0.9205723163 0.1878729253 -0.8687634689 Cl 0.5046706216 -0.1249854484 1.2764322115 O 0.6562207835 0.3949513989 -1.7866734492 O -0.5587617509 -0.4019511181 -1.8898383909 H -1.0163912497 -0.1432712519 -1.0653475473 H -1.7582909036 -0.5721334306 0.6999285436 H -1.3320279721 1.1256677240 0.4322163091 8 ABSMIN2 Y=Br CCSD(T)-F12B/AVTZ,BR=AVTZ-PP BENCHMARK ENERGY=-606.37000389 C -1.7446022467 0.3261083794 0.4546831629 H 0.9281374502 0.2388165221 -1.3358811265 Br 0.2463616584 -0.0509942776 0.9259778332 O 0.7267489967 0.4256557895 -2.2728215396 O -0.4186681610 -0.4491967075 -2.4745048807 H -0.9861884366 -0.1855346285 -1.7239173186 H -1.9783463624 -0.6148837591 -0.0788534615 H -1.5947442744 1.0917917372 -0.3299651965 8 ABSMIN2 Y=I CCSD(T)-F12B/AVTZ,I=AVTZ-PP BENCHMARK ENERGY=-485.527778328356 C -1.9290503910 0.3166236845 -0.0539188828 H 1.0142690846 0.2364925744 -1.7386282398 I 0.1534779819 -0.0283238209 0.7453852199 O 0.7890839388 0.4332434520 -2.6661600322 O -0.3266284170 -0.4759479681 -2.8709430305 H -0.9288538293 -0.1980349263 -2.1532076900 H -2.0690041648 -0.6397116188 -0.5935068515 H -1.6935856346 1.0722397288 -0.8279328507 8 PostTS Y=F CCSD(T)-F12B/AVTZ BENCHMARK ENERGY=-290.480187795499 F 0.0184243470 -0.1339750522 -2.5146073482 H -0.0138009285 0.1447205508 -1.3735600664 C -0.0392480976 0.6212350971 -0.0913962530 H -0.9492009813 1.2259788266 0.0291127017 H 0.8604304901 1.2542197638 0.0123778612 O -0.0133556711 -0.4685339108 0.7226313874 O -0.0264408713 -0.0271764686 2.2731711879 H 0.8546960818 0.3660584234 2.2649032640 8 PostTS Y=Cl CCSD(T)-F12B/AVTZ BENCHMARK ENERGY=-650.475051300917 Cl 0.0101940116 -0.0771210333 -2.2899206754 H -0.0098929077 0.1575897016 -0.8172862668 C -0.0020996147 0.6621747855 0.5856497737 H -0.8924650961 1.3079832500 0.5286450876 H 0.9539083568 1.2087821478 0.5394937344 O -0.0656898446 -0.4225266764 1.2549653361 O -0.0127594378 -0.0436487676 3.1635519302 H 0.8601622783 -0.4526771794 3.1786106289 8 PostTS Y=Br CCSD(T)-F12B/AVTZ,BR=AVTZ-PP BENCHMARK ENERGY=-606.435451983598 Br 0.0055532625 -0.0320821725 -1.5760912505 H -0.0152426183 0.1606343278 -0.0286959249 C -0.0092997969 0.6698925071 1.5259401971 H -0.9058281116 1.3036534447 1.4273511974 H 0.9504642536 1.2066678173 1.4388046489 O -0.0715704578 -0.4312240162 2.1227132756 O -0.0067559553 -0.0533055776 4.1645864303 H 0.8844977681 -0.4192364510 4.1221851530 8 PostTS Y=I CCSD(T)-F12B/AVTZ,I=AVTZ-PP BENCHMARK ENERGY=-485.563480343982 I 0.0046028212 -0.0121907658 -1.2280692661 H -0.0244203031 0.1213522033 0.5004178093 C -0.0313592023 0.6044564813 2.1538650750 H -0.9422335214 1.2142592863 2.0344522819 H 0.9194439478 1.1537183074 2.0440242382 O -0.0712133132 -0.5064254886 2.7039983740 O 0.0031761804 0.0098700293 4.8320609352 H 0.9213549818 -0.2753719965 4.7531301110 8 PostDHMIN Y=F CCSD(T)-F12B/AVTZ BENCHMARK ENERGY=-290.636102283907 F 0.0766824930 0.0008983235 -1.7013856182 H -0.1291112795 -0.9505339315 -0.4536054953 O -0.2023942678 -1.1633098292 0.5224714741 C 0.3161611256 -0.0009481789 1.1050252987 H 0.0513408859 -0.0019934183 2.1680147136 H 1.4168922679 -0.0007989659 1.0106856892 O -0.2022549320 1.1630399268 0.5250226929 H -0.1288432630 0.9519771690 -0.4512764314 8 PostDHMIN Y=Cl CCSD(T)-F12B/AVTZ BENCHMARK ENERGY=-650.648732721761 Cl 0.0299028633 0.0002466486 -1.7072436008 H -0.2688428888 -1.1333359674 0.2047905230 O -0.2426876131 -1.1704512705 1.1812439548 C 0.4387440874 -0.0004256902 1.5438904414 H 0.5246449941 -0.0010639679 2.6320243717 H 1.4357006251 -0.0001310317 1.0852065682 O -0.2425765333 1.1702442427 1.1827304435 H -0.2687655278 1.1342143354 0.2062672268 8 PostDHMIN Y=Br CCSD(T)-F12B/AVTZ,BR=AVTZ-PP BENCHMARK ENERGY=-606.616020353348 Br 0.0117022364 0.0000882797 -1.1834363999 H -0.2968901809 -1.1688180794 0.9306536266 O -0.2458077944 -1.1716069253 1.9040818597 C 0.4565145791 -0.0003320581 2.2220074053 H 0.6049316786 -0.0008519475 3.3027791485 H 1.4231720183 -0.0000645697 1.7044850925 O -0.2457116845 1.1714250747 1.9053346353 H -0.2968378118 1.1695797777 0.9319284345 8 PostDHMIN Y=I CCSD(T)-F12B/AVTZ,I=AVTZ-PP BENCHMARK ENERGY=-485.751582477799 I 0.0062156664 0.0000521728 -0.9383465049 H -0.3246454728 -1.2079605373 1.4614389810 O -0.2479154548 -1.1725845746 2.4297543602 C 0.4735624568 -0.0003036655 2.6996576945 H 0.6870460284 -0.0008437148 3.7687905671 H 1.4054363546 -0.0000343263 2.1233588540 O -0.2478153049 1.1724066728 2.4310094203 H -0.3246613046 1.2087122197 1.4627557744 7 CH3OOH CCSD(T)-F12B/AVTZ BENCHMARK ENERGY=-190.675716921407 C 0.2889233661 0.0158257551 -1.1674757487 H 0.8894351746 0.9278245582 -1.1735786361 H 0.9398431356 -0.8594754072 -1.1694916231 H -0.3674689115 -0.0059859793 -2.0372088405 O -0.5855169240 -0.0133038189 -0.0556801519 O 0.2742149631 -0.0520733951 1.1120597733 H 0.0366786488 0.7868074672 1.5240685147 1 F- BENCHMARK ENERGY=-99.789350382468 F 0.0000000000 0.0000000000 0.0000000000 1 Cl- BENCHMARK ENERGY=-459.829330772670 Cl 0.0000000000 0.0000000000 0.0000000000 1 Br- BENCHMARK ENERGY=-415.801729896017 Br 0.0000000000 0.0000000000 0.0000000000 1 I- BENCHMARK ENERGY=-294.943130957132 I 0.0000000000 0.0000000000 0.0000000000 4 CH2F- CCSD(T)-F12B/AVTZ BENCHMARK ENERGY=-138.956863724449 C 0.1043961087 0.0000000000 -0.8399495963 F -0.0103897455 0.0000000000 0.6496813376 H -0.5240952286 0.8743080644 -1.1182576705 H -0.5240952286 -0.8743080644 -1.1182576705 4 CH2Cl- CCSD(T)-F12B/AVTZ BENCHMARK ENERGY=-498.966267202630 C 0.1021187276 0.0000000000 -1.3684030933 Cl -0.0034694597 0.0000000000 0.5535859667 H -0.5474260791 0.8693121427 -1.5826307730 H -0.5474260791 -0.8693121427 -1.5826307730 4 CH2Br- CCSD(T)-F12B/AVTZ,BR=AVTZ-PP BENCHMARK ENERGY=-454.933099309016 C 0.1023517735 0.0000000000 -1.7776648842 Br -0.0012150117 0.0000000000 0.3165934378 H -0.5616717564 0.8673231720 -1.9572341272 H -0.5616717564 -0.8673231720 -1.9572341272 4 CH2I- CCSD(T)-F12B/AVTZ,I=AVTZ-PP BENCHMARK ENERGY=-334.071949598370 C 0.1019652853 0.0000000000 -2.0458151662 I -0.0006759703 0.0000000000 0.2288459165 H -0.5649744819 0.8674800552 -2.2171441806 H -0.5649744819 -0.8674800552 -2.2171441806 4 H2O2 CCSD(T)-F12B/AVTZ BENCHMARK ENERGY=-151.430990961104 H 0.7129623547 -0.9562307367 -0.4954061303 O -0.0594252954 -0.7227513860 0.0312098988 O 0.0594252954 0.7227513860 0.0312098988 H -0.7129623547 0.9562307367 -0.4954061303 6 CH3OO- CCSD(T)-F12B/AVTZ BENCHMARK ENERGY=-190.070659988139 C 0.0000000000 -0.2959951862 1.1118320269 H 0.0000000000 0.2897111417 2.0463391647 O 0.0000000000 0.5916225772 0.0525790120 O 0.0000000000 -0.2680708631 -1.1538827287 H 0.8883883852 -0.9491867376 1.0930199779 H -0.8883883852 -0.9491867376 1.0930199779 2 HF CCSD(T)-F12B/AVTZ BENCHMARK ENERGY=-100.389450780203 F 0.0000000000 0.0000000000 -0.0462285010 H 0.0000000000 0.0000000000 0.8713491801 2 HCl CCSD(T)-F12B/AVTZ BENCHMARK ENERGY=-460.365955808139 Cl 0.0000000000 0.0000000000 -0.0352951749 H 0.0000000000 0.0000000000 1.2414626218 2 HBr CCSD(T)-F12B/AVTZ,BR=AVTZ-PP BENCHMARK ENERGY=-416.321345834778 Br 0.0000000000 0.0000000000 -0.0176819572 H 0.0000000000 0.0000000000 1.4017293743 2 HI CCSD(T)-F12B/AVTZ,I=AVTZ-PP BENCHMARK ENERGY=-295.447573339027 I 0.0000000000 0.0000000000 -0.0127403705 H 0.0000000000 0.0000000000 1.6040853800 4 CH2O CCSD(T)-F12B/AVTZ BENCHMARK ENERGY=-114.384380517513 C 0.0000000000 0.0000000000 -0.6040139538 O 0.0000000000 0.0000000000 0.6024868126 H 0.0000000000 0.9377834414 -1.1829156053 H 0.0000000000 -0.9377834414 -1.1829156053 2 OH- CCSD(T)-F12B/AVTZ BENCHMARK ENERGY=-75.738930458261 O 0.0000000000 0.0000000000 -0.0571685548 H 0.0000000000 0.0000000000 0.9074573637 6 CH2(OH)O- CCSD(T)-F12B/AVTZ BENCHMARK ENERGY=-190.180831172321 C 0.0000000000 -0.5372655264 -0.1284506014 O 0.0000000000 0.1879445271 1.1908499667 H 0.0000000000 1.0832387284 0.8327533161 H 0.8997283807 -1.1997550749 -0.0512726980 H -0.8997283807 -1.1997550749 -0.0512726980 O 0.0000000000 0.2983123859 -1.1404221756