7 PreMIN X=OH, Y=F CCSD(T)-F12B/AVTZ ENERGY=-215.36607677 C 0.0000000000 -0.0993366850 -0.3928817855 O 0.0000000000 0.0539258229 2.2518635815 F 0.0000000000 0.0527962036 -1.8090408700 H 0.0000000000 -0.2518574844 3.1647496880 H 0.0000000000 -1.1597223755 -0.1650894439 H 0.8843801384 0.3720937575 0.0177822514 H -0.8843801384 0.3720937575 0.0177822514 7 PreMIN X=OH, Y=Cl CCSD(T)-F12B/AVTZ ENERGY=-575.35730512 C 0.0000000000 -0.1558877338 0.2767287176 O 0.0000000000 0.0823875667 2.8658457029 Cl 0.0000000000 0.0391830122 -1.5465039124 H 0.0000000000 -0.2496465879 3.7695668168 H 0.0000000000 -1.2160346332 0.4868674961 H 0.8843074198 0.3186595109 0.6758202066 H -0.8843074198 0.3186595109 0.6758202066 7 PreMIN X=OH, Y=Br CCSD(T)-F12B/AVTZ,BR=AVTZ-PP ENERGY=-531.32111666 C 0.0000000000 -0.1382261634 1.0413368314 O 0.0000000000 0.0978454144 3.5624374313 Br 0.0000000000 0.0139017430 -0.9750451066 H 0.0000000000 -0.5177383628 4.3032728651 H 0.0000000000 -1.1963144114 1.2521490026 H 0.8932335323 0.3530091110 1.3920045633 H -0.8932335323 0.3530091110 1.3920045633 7 WaldenTS X=OH, Y=F CCSD(T)-F12B/AVTZ ENERGY=-215.34828783 C 0.0000000000 0.0070856774 -0.0189186960 O 0.0000000000 -0.0607289026 1.9710638510 H 0.0000000000 0.8613792297 2.2479004881 H 0.0000000000 -1.0621561013 0.0537993962 H 0.9302234328 0.5370099515 0.0313375505 H -0.9302234328 0.5370099515 0.0313375505 F 0.0000000000 0.0003338887 -1.7733993032 7 WaldenTS X=OH, Y=Cl CCSD(T)-F12B/AVTZ ENERGY=-575.35340365 C 0.0000000000 0.0228487613 0.5050335185 O 0.0000000000 -0.0668274143 2.7299593546 H 0.0000000000 0.8378618273 3.0620059546 H 0.0000000000 -1.0314385623 0.7017908848 H 0.9192287189 0.5493862383 0.6698562428 H -0.9192287189 0.5493862383 0.6698562428 Cl 0.0000000000 -0.0033176582 -1.5481821137 7 WaldenTS X=OH, Y=Br CCSD(T)-F12B/AVTZ,BR=AVTZ-PP ENERGY=-531.32079897 C 0.0000000000 0.0417818282 1.1418420010 O 0.0000000000 -0.0735277285 3.5031957868 H 0.0000000000 0.7983649219 3.9140571176 H 0.0000000000 -0.9998596844 1.4068604127 H 0.9108946274 0.5669652698 1.3629534928 H -0.9108946274 0.5669652698 1.3629534928 Br 0.0000000000 -0.0033200004 -0.9745996602 7 PostHMIN X=OH, Y=F CCSD(T)-F12B/AVTZ ENERGY=-215.42396056 C -0.4788713436 0.0000000000 1.3938064964 O 0.6726576160 0.0000000000 0.6180206474 H -0.2120494362 0.0000000000 2.4603734235 H 0.3496758805 0.0000000000 -0.3931184294 F -0.1527571505 0.0000000000 -1.6402472363 H -1.1146357156 0.8834774061 1.2150721483 H -1.1146357156 -0.8834774061 1.2150721483 7 PostHMIN X=OH, Y=Cl CCSD(T)-F12B/AVTZ ENERGY=-575.44209430 C -0.6022129408 0.0000000000 1.9557022201 O 0.7109197217 0.0000000000 1.4558152795 H -0.5495286094 0.0000000000 3.0483121011 H 0.6178399743 0.0000000000 0.4747522652 Cl -0.0524992150 0.0000000000 -1.5125673379 H -1.1651033053 0.8837675876 1.6329850902 H -1.1651033053 -0.8837675876 1.6329850902 7 PostHMIN X=OH, Y=Br CCSD(T)-F12B/AVTZ,BR=AVTZ-PP ENERGY=-531.41390492 C -0.6257164135 0.0000000000 2.6459115005 O 0.7137479566 0.0000000000 2.2130912755 H -0.6234693713 0.0000000000 3.7390668862 H 0.6751421713 0.0000000000 1.2339564474 Br -0.0199985409 0.0000000000 -0.9615103789 H -1.1698012206 0.8840445135 2.2956924985 H -1.1698012206 -0.8840445135 2.2956924985 7 PostHMIN X=OH, Y=I CCSD(T)-F12B/AVTZ,I=AVTZ-PP ENERGY=-410.55163057 C -0.6438212848 0.0000000000 3.1078429992 O 0.7136384289 0.0000000000 2.7254557433 H -0.6781624537 0.0000000000 4.1996807455 H -1.1728058870 0.8843187491 2.7374829089 H -1.1728058870 -0.8843187491 2.7374829089 H 0.7174872904 0.0000000000 1.7504319912 I -0.0107186170 0.0000000000 -0.7284934491 7 Fm...HCH2OH X=OH, Y=F CCSD(T)-F12B/AVTZ ENERGY=-215.39033270 C 0.0000000000 -0.5530283025 0.6842879659 O 0.0000000000 0.4182414450 1.7537902544 H 0.0000000000 -0.0569008652 -0.3032067565 H 0.0000000000 -0.0692573139 2.5780630451 F 0.0000000000 0.1302768188 -2.1101503926 H 0.8899969597 -1.1890989865 0.7530182086 H -0.8899969597 -1.1890989865 0.7530182086 7 HTS X=OH, Y=Cl CCSD(T)-F12B/AVTZ ENERGY=-575.35719746 C -0.3415252887 0.0000000000 -0.2383110816 H 0.5503967927 0.0000000000 -0.8539993724 Cl 0.0917191415 0.0000000000 1.5332248841 H -0.9226392269 -0.8932522547 -0.4276948580 H -0.9226392269 0.8932522547 -0.4276948580 O 0.1282467667 0.0000000000 -2.8694720289 H 0.1028168575 0.0000000000 -3.8318501067 7 HTS X=OH, Y=Br CCSD(T)-F12B/AVTZ,BR=AVTZ-PP ENERGY=-531.32071896 C -0.4152746745 0.0030299875 0.9694211276 H -0.7985078984 0.9895773359 1.1912189510 H 0.4639720186 -0.2060845226 1.5682039794 H -1.1684421276 -0.7631412826 1.0970586309 Br 0.0467643493 -0.0009210779 -0.9637451354 O 0.1656209920 0.0133059729 3.5590577110 H 0.1153647061 -0.1946505505 4.4977718596 7 HTS X=OH, Y=I CCSD(T)-F12B/AVTZ,I=AVTZ-PP ENERGY=-410.45221852 C -0.4167671018 0.0118942317 1.4326805730 H -0.6810411870 1.0310162882 1.6783309643 H 0.4529515309 -0.3056406063 1.9968330017 H -1.2466688330 -0.6707150315 1.5575995448 I 0.0276475909 -0.0013915887 -0.7182632066 O 0.1869103876 0.0221888973 3.9868656027 H -0.0067711369 -0.3734003959 4.8433279813 7 HMIN X=OH, Y=Cl CCSD(T)-F12B/AVTZ ENERGY=-575.35829636 C 0.0000000000 -0.8263941644 0.0860246502 H 0.0000000000 -0.2138087386 1.0192745747 Cl 0.0000000000 0.2401032112 -1.3808681415 O 0.0000000000 0.2158385048 2.7306080651 H 0.0000000000 1.0772492743 3.1596983167 H -0.8920868917 -1.4436085799 0.0111274161 H 0.8920868917 -1.4436085799 0.0111274161 7 HMIN X=OH, Y=Br CCSD(T)-F12B/AVTZ,BR=AVTZ-PP ENERGY=-531.32239185 C 0.0000000000 -0.9837879778 0.7796035440 H 0.0000000000 -0.3144975075 1.6852761422 Br 0.0000000000 0.1168177791 -0.8588323563 O 0.0000000000 0.2981165601 3.2888665246 H 0.0000000000 1.2401715400 3.4859665960 H -0.8941957958 -1.5976349753 0.7084394660 H 0.8941957958 -1.5976349753 0.7084394660 7 HMIN X=OH, Y=I CCSD(T)-F12B/AVTZ,I=AVTZ-PP ENERGY=-410.45531464 C 0.0000000000 -1.1023639302 1.1979988323 H 0.0000000000 -0.3889738919 2.0889499530 I 0.0000000000 0.0756332087 -0.6236244323 O 0.0000000000 0.3837021476 3.5515211051 H 0.0000000000 1.3457624908 3.5193047362 H -0.8948004093 -1.7169469809 1.1296074422 H 0.8948004093 -1.7169469809 1.1296074422 7 FSMIN X=OH, Y=Cl CCSD(T)-F12B/AVTZ ENERGY=-575.33607473 C 0.0000000000 0.0086101168 -2.0381651541 Cl 0.0000000000 -0.0095633709 -0.2407798662 H 0.0000000000 1.0389305909 -2.3931996916 H 0.8887382842 -0.4997426010 -2.4116071877 H -0.8887382842 -0.4997426010 -2.4116071877 O 0.0000000000 0.0658919806 2.3514105333 H 0.0000000000 -0.8515950000 2.6482974893 7 FSMIN X=OH, Y=Br CCSD(T)-F12B/AVTZ,BR=AVTZ-PP ENERGY=-531.31282621 C 0.0000000000 -0.0035932388 -2.1014874119 Br 0.0000000000 0.0002357248 -0.0859095834 H 0.0000000000 1.0260226208 -2.4586956478 H 0.8915564071 -0.5176776693 -2.4599203901 H -0.8915564071 -0.5176776693 -2.4599203901 O 0.0000000000 0.0576405173 2.3122595975 H 0.0000000000 -0.8814848454 2.5277699680 7 FSMIN X=OH, Y=I CCSD(T)-F12B/AVTZ,I=AVTZ-PP ENERGY=-410.46402675 C 0.0000000000 -0.0069569041 -2.2907446139 I 0.0000000000 0.0009031154 -0.0343223975 H 0.0000000000 1.0223624139 -2.6524987628 H 0.8916168266 -0.5213775398 -2.6518605279 H -0.8916168266 -0.5213775398 -2.6518605279 O 0.0000000000 0.0545446340 2.3308597092 H 0.0000000000 -0.8762204879 2.5764098239 7 DITS X=OH, Y=F CCSD(T)-F12B/AVTZ ENERGY=-215.31651826 H -0.8383447257 0.0000000000 -1.4553426666 O 0.0331558026 0.0000000000 -1.8581805280 H 0.5894371134 0.0000000000 -1.0320418471 C 0.7888157605 0.0000000000 1.0167872632 F -0.6445148342 0.0000000000 0.9520456941 H 1.2355385503 0.9767290663 0.9608351177 H 1.2355385503 -0.9767290663 0.9608351177 7 DITS X=OH, Y=Cl CCSD(T)-F12B/AVTZ ENERGY=-575.32668849 H -1.0461377779 0.0000000000 -1.8187779780 O -0.2138504730 0.0000000000 -2.2967279929 H 0.4267987239 0.0000000000 -1.5339185618 C 1.2509497154 0.0000000000 0.3398156596 Cl -0.4031137417 0.0000000000 1.0124267256 H 1.6430394248 0.9653896093 0.0746553408 H 1.6430394248 -0.9653896093 0.0746553408 7 DITS X=OH, Y=Br CCSD(T)-F12B/AVTZ,BR=AVTZ-PP ENERGY=-531.29336601 H -1.1557925367 0.0000000000 -2.2255306398 O -0.3730871528 0.0000000000 -2.7809054571 H 0.3415826333 0.0000000000 -2.0877540711 C 1.4513644625 0.0000000000 -0.3605866174 Br -0.1782165445 0.0000000000 0.6827295545 H 1.7846903252 0.9687607458 -0.6852915338 H 1.7846903252 -0.9687607458 -0.6852915338 7 DITS X=OH, Y=I CCSD(T)-F12B/AVTZ,I=AVTZ-PP ENERGY=-410.43219369 H -1.2470021898 0.0000000000 -2.5779178408 O -0.4682422179 0.0000000000 -3.1386602772 H 0.2555272938 0.0000000000 -2.4584272741 C 1.5131875549 0.0000000000 -0.8097787039 I -0.1050589540 0.0000000000 0.5311578135 H 1.8099264888 0.9638074994 -1.1843600977 H 1.8099264888 -0.9638074994 -1.1843600977 7 FSTS X=OH, Y=F CCSD(T)-F12B/AVTZ ENERGY=-215.27633460 C -0.9556764389 0.0061320207 -0.0637550310 F 0.4536915449 -0.0070687675 -1.1069308452 O 0.4411848282 0.0011369373 1.2496003092 H -0.1462464273 -0.0795936141 2.0117888036 H -1.4024306191 -0.3798335373 -0.9936063849 H -1.4529728362 -0.5626234346 0.7392068229 H -1.1647465695 1.0641694397 0.0312338727 7 FSTS X=OH, Y=Cl CCSD(T)-F12B/AVTZ ENERGY=-575.28663355 C 0.0000000000 -1.1433584651 -0.7164893408 Cl 0.0000000000 0.1740057260 1.1238484096 O 0.0000000000 0.7217409762 -1.6371651741 H 0.0000000000 0.3296592507 -2.5223624929 H 0.0000000000 -1.8532921781 0.1047451013 H -0.9130075797 -1.2142778747 -1.2935147096 H 0.9130075797 -1.2142778747 -1.2935147096 7 FSTS X=OH, Y=Br CCSD(T)-F12B/AVTZ,BR=AVTZ-PP ENERGY=-531.25923251 C 0.0000000000 -1.1759653705 -1.3375100091 Br 0.0000000000 0.0659483313 0.7184768320 O 0.0000000000 0.7945945391 -2.1152776515 H 0.0000000000 0.4855673216 -3.0330543988 H 0.0000000000 -1.9502742156 -0.5778844820 H -0.9139993827 -1.1814763771 -1.9155689167 H 0.9139993827 -1.1814763771 -1.9155689167 7 FSTS X=OH, Y=I CCSD(T)-F12B/AVTZ,I=AVTZ-PP ENERGY=-410.39848076 C 0.0000000000 -1.1922261438 -1.7513547275 I 0.0000000000 0.0337846581 0.5377512879 O 0.0000000000 0.8567264289 -2.3817073209 H 0.0000000000 0.6739392240 -3.3335493501 H 0.0000000000 -2.0132370225 -1.0429133429 H -0.9142969871 -1.1532454010 -2.3269841174 H 0.9142969871 -1.1532454010 -2.3269841174