This file represents the supporting information for the following paper: J.M. Herbert and M. Head-Gordon, Phys. Chem. Chem. Phys. 8, 68 (2006) If you use these data, please cite this paper. The first 25 structures represent the library of small water cluster anions (n <= 7) depicted in Fig. 1 of the paper. Following these are structures of the 20mer and 24mer anions listed in Table III. All single-point energy calculations use the 6-31(1+,3+)G* basis set described in the paper. Coordinates are given in angstroms and absolute energies in hartrees. **** SMALL CLUSTER ISOMERS **** ============================================= Isomer: n=2 (mu_0 = 4.9714 D) Geometry: B3LYP/6-31(1+,3+)G* --------------------------------------------- O 1.347338 -.017773 -.071860 H 1.824285 .813088 .117645 H 1.805176 -.695567 .461913 O -1.523051 -.002159 -.090765 H -.544777 -.024370 -.165445 H -1.682218 .174228 .849364 --------------------------------------------- Method Anion energy Neutral energy --------------------------------------------- HF -152.039784703 -152.039801977 MP2 -152.431143101 -152.430175161 MP3 -152.438457259 -152.437605980 MP4(SDQ) -152.446241214 -152.445290838 MP4 -152.452422829 -152.451386287 CCSD -152.446731467 -152.445543785 CCSD(T) -152.452645701 -152.451285991 BHLYP -151.905373788 -151.903868761 MBPT2(BHLYP) -152.444172939 -152.442040072 ============================================= Isomer: n=3 (A, mu_0 = 4.7305 D) Geometry: B3LYP/6-31(1+,3+)G* --------------------------------------------- O 1.574642 .395574 -.083895 H .767577 .962258 -.074973 H 2.032148 .579015 .754409 O -.443323 -1.560946 -.084719 H -.517326 -2.043499 .756342 H .450425 -1.144403 -.073220 O -1.130441 1.165226 -.083937 H -1.215250 .182759 -.075661 H -1.516237 1.467790 .755954 --------------------------------------------- Method Anion energy Neutral energy --------------------------------------------- HF -228.068958261 -228.069613362 MP2 -228.660088617 -228.659832397 MP3 -228.670321014 -228.670132569 MP4(SDQ) -228.681653304 -228.681360765 MP4 -228.691725980 -228.691346915 CCSD -228.682171747 -228.681604078 CCSD(T) -228.691808405 -228.691038800 BHLYP -227.879296202 -227.878481556 MBPT2(BHLYP) -228.680695599 -228.679057609 ============================================= Isomer: n=3 (B, mu_0 = 7.6273 D) Geometry: B3LYP/6-31(1+,3+)G* --------------------------------------------- O 2.489407 .475433 -.024139 H 2.150708 1.351108 .215512 H 1.682379 -.086085 -.079665 O .086805 -1.022511 -.064100 H -.036118 -1.569497 .728284 H -.730476 -.470852 -.113547 O -2.261926 .507456 -.062271 H -3.082403 .081100 -.382950 H -2.514123 .919839 .789545 --------------------------------------------- Method Anion energy Neutral energy --------------------------------------------- HF -228.067465648 -228.064097201 MP2 -228.657326739 -228.652135047 MP3 -228.667774385 -228.662831372 MP4(SDQ) -228.679360398 -228.674233061 MP4 -228.689088298 -228.683791101 CCSD -228.680129394 -228.674522756 CCSD(T) -228.689466660 -228.683531739 BHLYP -227.872822977 -227.865975246 MBPT2(BHLYP) -228.677660226 -228.670547308 ============================================= Isomer: n=4 (A, mu_0 = 9.5914 D) Geometry: B3LYP/6-31(1+,3+)G* --------------------------------------------- O 2.238476 -.001258 .065430 H 1.631843 .766179 .087652 H 1.631889 -.768745 .086742 O .080663 -2.001206 .015574 H -.681490 -1.386998 .108897 H -.009102 -2.359964 -.881973 O -1.987184 .001315 .068736 H -2.663523 .000787 .781832 H -2.515350 .001501 -.764481 O .083158 2.001137 .016170 H -.004224 2.360192 -.881493 H -.680973 1.389244 .108480 --------------------------------------------- Method Anion energy Neutral energy --------------------------------------------- HF -304.095886697 -304.086777345 MP2 -304.886323777 -304.873541305 MP3 -304.899984957 -304.887706226 MP4(SDQ) -304.915429810 -304.902815850 MP4 -304.928984704 -304.916023443 CCSD -304.916488879 -304.903172643 CCSD(T) -304.929568456 -304.915652095 BHLYP -303.844301421 -303.828419411 MBPT2(BHLYP) -304.914880300 -304.899049808 ============================================= Isomer: n=4 (B, mu_0 = 7.4123 D) Geometry: B3LYP/6-31(1+,3+)G* --------------------------------------------- O -2.019857 .276298 -.020906 H -2.676728 .268828 -.749758 H -2.564826 .274333 .796297 O -.209201 -1.872369 -.074658 H -.912979 -1.178893 -.080480 H -.485560 -2.510387 .604655 O 2.080983 -.324735 .087149 H 1.316544 -.951468 .105946 H 2.410517 -.369446 -.823004 O .434584 2.100618 .012436 H 1.060379 1.355287 .121732 H -.442093 1.674644 -.010016 --------------------------------------------- Method Anion energy Neutral energy --------------------------------------------- HF -304.096659606 -304.091947078 MP2 -304.886504665 -304.879229263 MP3 -304.900048231 -304.893077443 MP4(SDQ) -304.915378146 -304.908141065 MP4 -304.928922162 -304.921433058 CCSD -304.916395072 -304.908461255 CCSD(T) -304.929440635 -304.921012349 BHLYP -303.845282471 -303.835335063 MBPT2(BHLYP) -304.914887929 -304.904838485 ============================================= Isomer: n=4 (C, mu_0 = 5.9584 D) Geometry: B3LYP/6-31(1+,3+)G* --------------------------------------------- O -.110217 1.949587 -.000269 H -.073848 2.349583 .885168 H .707907 1.392912 -.069781 O 1.958808 .108876 -.161874 H 1.399657 -.709712 -.116001 H 2.536337 .074849 .619047 O .110442 -1.949641 -.000326 H -.707650 -1.392934 -.070125 H .073761 -2.349549 .885142 O -1.958591 -.109056 -.161820 H -1.401288 .710829 -.116718 H -2.536088 -.075667 .619171 --------------------------------------------- Method Anion energy Neutral energy --------------------------------------------- HF -304.100775270 -304.100404347 MP2 -304.892391335 -304.890869981 MP3 -304.905209971 -304.903753082 MP4(SDQ) -304.920180728 -304.918592561 MP4 -304.934195927 -304.932495679 CCSD -304.920754975 -304.918785612 CCSD(T) -304.934153214 -304.931910608 BHLYP -303.854841697 -303.852046239 MBPT2(BHLYP) -304.920579935 -304.917262386 ============================================= Isomer: n=4 (D, mu_0 = 8.4648 D) Geometry: B3LYP/6-31(1+,3+)G* --------------------------------------------- O -2.029007 -0.478935 -0.138790 H -2.104788 -0.458862 -1.105196 H -1.249926 -1.060204 0.038662 O -0.598301 2.061965 0.206537 H 0.298796 1.701612 0.080066 H -1.175589 1.270897 0.197215 O 0.357865 -1.843411 0.301381 H 0.685255 -2.545345 -0.286655 H 0.994851 -1.097526 0.188349 O 1.956656 0.424211 -0.175913 H 2.321475 0.388145 -1.087666 H 2.745668 0.525450 0.397515 --------------------------------------------- Method Anion energy Neutral energy --------------------------------------------- HF -304.096220868 -304.089977173 MP2 -304.886276376 -304.877210785 MP3 -304.899838108 -304.891111152 MP4(SDQ) -304.915205285 -304.906198682 MP4 -304.928771809 -304.919497390 CCSD -304.916220435 -304.906525637 CCSD(T) -304.929293256 -304.919083531 BHLYP -303.844932114 -303.833009059 MBPT2(BHLYP) -304.914731974 -304.902868918 ============================================= Isomer: n=4 (E, mu_0 = 7.5053 D) Geometry: B3LYP/6-31(1+,3+)G* --------------------------------------------- O -.308842 .246439 -1.352524 H .181726 -.578242 -1.160027 H -1.132823 .163085 -.821899 O 1.495529 1.343148 .429263 H .803844 1.204486 -.267974 H 1.017581 1.708639 1.192628 O 1.508040 -1.475351 .182908 H 1.698013 -.548491 .457858 H .893902 -1.813369 .855139 O -2.425465 -.152244 .487920 H -3.383752 -.008907 .356746 H -2.249368 .167328 1.398303 --------------------------------------------- Method Anion energy Neutral energy --------------------------------------------- HF -304.094875513 -304.090220869 MP2 -304.884641330 -304.877592365 MP3 -304.898197610 -304.891444970 MP4(SDQ) -304.913438564 -304.906446016 MP4 -304.927007556 -304.919802512 CCSD -304.914397964 -304.906795938 CCSD(T) -304.927460205 -304.919436042 BHLYP -303.844650122 -303.835133071 MBPT2(BHLYP) -304.912887718 -304.903415239 ============================================= Isomer: n=4 (F, mu_0 = 10.2589 D) Geometry: B3LYP/6-31(1+,3+)G* --------------------------------------------- O 3.700146 -.222843 -.241773 H 2.829829 .182782 -.020931 H 3.469913 -1.038786 -.710265 O 1.142545 .866074 .226787 H .840183 1.454301 -.482173 H .379439 .255333 .390910 O -1.029164 -.815021 .546146 H -1.003328 -1.595062 -.033784 H -1.896613 -.385182 .340095 O -3.471561 .295595 -.209891 H -4.235086 -.308767 -.101302 H -3.486657 .539354 -1.159386 --------------------------------------------- Method Anion energy Neutral energy --------------------------------------------- HF -304.095181876 -304.088241516 MP2 -304.883900712 -304.874256587 MP3 -304.897404019 -304.888108194 MP4(SDQ) -304.912790417 -304.903231451 MP4 -304.926134991 -304.916318783 CCSD -304.913719089 -304.903571246 CCSD(T) -304.926524077 -304.915907654 BHLYP -303.840710417 -303.828474565 MBPT2(BHLYP) -304.911409142 -304.899289654 ============================================= Isomer: n=5 (A, mu_0 = 11.5131 D) Geometry: B3LYP/6-31(1+,3+)G* --------------------------------------------- O 4.280547 -.236182 .193555 H 3.456652 .207083 -.117038 H 3.962019 -.981959 .723201 O 1.847677 .875321 -.689091 H 1.059707 .628618 -.136698 H 1.619543 .589951 -1.587019 O -.355945 .119215 .765378 H -1.102187 .757273 .752294 H -.782539 -.694935 .428801 O -2.981990 1.172749 .392204 H -3.179559 1.697991 -.401058 H -3.097674 .236873 .108501 O -2.496818 -1.522069 -.369518 H -2.503883 -1.677705 -1.341901 H -2.968233 -2.298616 .004340 --------------------------------------------- Method Anion energy Neutral energy --------------------------------------------- HF -380.124179584 -380.113231023 MP2 -381.112826496 -381.097881739 MP3 -381.129493732 -381.115100676 MP4(SDQ) -381.148685958 -381.133926730 MP4 -381.165783665 -381.150639147 CCSD -381.149800447 -381.134320305 CCSD(T) -381.166228335 -381.150094294 BHLYP -379.811927198 -379.793701579 MBPT2(BHLYP) -381.147927615 -381.129795298 ============================================= Isomer: n=5 (B, mu_0 = 6.4822 D) Geometry: B3LYP/6-31(1+,3+)G* --------------------------------------------- O -2.251448 .293886 .542224 H -3.125907 .286097 .120967 H -1.830404 -.574150 .299854 O -1.000991 -2.019277 -.250095 H -1.058093 -2.070892 -1.220127 O 1.698253 -1.597374 .158440 H 2.203461 -1.857267 -.630383 O 2.005202 1.146147 .306754 H 1.127296 1.558126 .088778 O -.460305 2.178073 -.380045 H -1.144451 1.554683 -.021944 H -.554221 2.122424 -1.346751 H 2.625678 1.497873 -.352741 H -.031559 -1.916151 -.059134 H 1.837925 -.618194 .245351 --------------------------------------------- Method Anion energy Neutral energy --------------------------------------------- HF -380.129977283 -380.128576422 MP2 -381.120586971 -381.117778824 MP3 -381.136361869 -381.133630983 MP4(SDQ) -381.155052516 -381.152166502 MP4 -381.172755147 -381.169734883 CCSD -381.155730562 -381.152369019 CCSD(T) -381.172644946 -381.168948690 BHLYP -379.824435570 -379.819828909 MBPT2(BHLYP) -381.155915420 -381.150985865 ============================================= Isomer: n=5 (C, mu_0 = 11.0564 D) Geometry: B3LYP/6-31(1+,3+)G* --------------------------------------------- O 2.268372 1.346347 .064569 H 1.353998 1.679129 -.041480 H 2.172218 .377069 .159288 O 1.917516 -1.560711 .026616 H .951233 -1.758534 .082939 H 2.143432 -1.723603 -.901357 O -.800130 -2.159599 -.022346 H -1.168672 -2.686674 .706355 H -1.375718 -1.358882 -.067511 O -2.417524 .161882 -.030432 H -3.109240 .171794 -.730560 H -2.931280 .187209 .812843 O -.492376 2.306941 -.112216 H -1.153074 1.580015 -.148633 H -.692084 2.772134 .715667 --------------------------------------------- Method Anion energy Neutral energy --------------------------------------------- HF -380.125049083 -380.113097206 MP2 -381.114307163 -381.097931222 MP3 -381.130998314 -381.115238502 MP4(SDQ) -381.150193698 -381.134037758 MP4 -381.167375912 -381.150786580 CCSD -381.151317062 -381.134420253 CCSD(T) -381.167846482 -381.150238520 BHLYP -379.813342447 -379.793323056 MBPT2(BHLYP) -381.149821757 -381.130079861 ============================================= Isomer: n=5 (D, mu_0 = 8.2599 D) Geometry: B3LYP/6-31(1+,3+)G* --------------------------------------------- O -.853016 -1.998279 -.511905 O -2.066366 .009151 .987515 O .923034 .041319 -1.404924 O -.710226 1.991038 -.395409 H -.310973 -2.506697 .112732 H -1.366850 -1.364584 .051025 H -1.672287 .793901 .523303 H -1.674798 .028500 1.878544 H -.089006 1.362150 -.858471 H -.146059 2.488588 .220383 H .338093 -.738301 -1.265052 H 1.578225 -.017910 -.674181 O 2.511348 -.103706 .959012 H 1.922276 -.043704 1.741726 H 3.229755 .532371 1.147891 --------------------------------------------- Method Anion energy Neutral energy --------------------------------------------- HF -380.125783360 -380.118829288 MP2 -381.117439511 -381.107042149 MP3 -381.133482094 -381.123465681 MP4(SDQ) -381.152461947 -381.142117061 MP4 -381.170144850 -381.159490145 CCSD -381.153553723 -381.142426762 CCSD(T) -381.170582804 -381.158862121 BHLYP -379.821273523 -379.807095212 MBPT2(BHLYP) -381.153713314 -381.140321426 ============================================= Isomer: n=5 (E, mu_0 = 9.8309 D) Geometry: B3LYP/6-31(1+,3+)G* --------------------------------------------- O .205862 1.850230 -.206183 H -.262969 1.517884 .589198 H 1.068976 1.390380 -.193932 O -1.609855 -.018435 -1.413664 H -.982494 .728695 -1.291863 H -1.068685 -.798966 -1.185420 O -1.535503 .226364 1.470181 H -1.979061 .183080 .597342 H -.939616 -.547866 1.424139 O 2.439923 -.094310 -.101197 H 3.084315 -.151280 .640436 H 2.972090 -.310648 -.900046 O .191754 -1.737064 .210017 H 1.049827 -1.255837 .105401 H .432053 -2.674166 .306759 --------------------------------------------- Method Anion energy Neutral energy --------------------------------------------- HF -380.127999947 -380.118332980 MP2 -381.119691995 -381.106150110 MP3 -381.136330544 -381.123283543 MP4(SDQ) -381.155332926 -381.141919035 MP4 -381.172967514 -381.159175463 CCSD -381.156481914 -381.142282461 CCSD(T) -381.173506522 -381.158641259 BHLYP -379.824315660 -379.807509322 MBPT2(BHLYP) -381.156375541 -381.139490404 ============================================= Isomer: n=5 (F, mu_0 = 14.3898 D) Geometry: B3LYP/6-31(1+,3+)G* --------------------------------------------- O 4.719697 -.667796 -.072949 H 3.921941 -.092045 -.126936 H 4.424788 -1.443763 .425852 O 2.381346 .900006 -.245593 H 1.543351 .457502 .047250 H 2.197602 1.215152 -1.143218 O .052661 -.375334 .470619 H -.788536 .154346 .463660 H -.155396 -1.174646 -.040045 O -2.316852 1.005474 .303593 H -2.344465 1.546038 -.504934 H -3.071397 .371932 .199627 O -4.394275 -.780840 -.194139 H -4.124939 -1.431535 -.877096 H -5.192021 -.351512 -.568985 --------------------------------------------- Method Anion energy Neutral energy --------------------------------------------- HF -380.122805110 -380.113108202 MP2 -381.110320457 -381.097174820 MP3 -381.126856224 -381.114157396 MP4(SDQ) -381.146003190 -381.132979284 MP4 -381.162967477 -381.149610065 CCSD -381.147026832 -381.133350451 CCSD(T) -381.163283442 -381.149028759 BHLYP -379.808543027 -379.792026258 MBPT2(BHLYP) -381.144831536 -381.128853258 ============================================= Isomer: n=6 (A, mu_0 = 3.8383 D) Geometry: B3LYP/6-31(1+,3+)G* --------------------------------------------- O .583172 1.153757 1.712634 H .981934 1.516118 2.523961 H 1.325972 .984554 1.087157 O -.853096 -1.295152 1.239685 H -.416470 -.500842 1.616984 H -.140110 -1.738655 .723349 O -.518846 1.867574 -.955870 H -.453932 2.058315 -.000345 H -1.229600 1.183252 -1.014160 O -2.350896 -.228807 -.755807 H -1.880141 -.678144 .002147 H -3.238606 -.016660 -.430045 O 1.856544 .573203 -.721219 H 2.639795 .994616 -1.119884 H 1.052057 1.071738 -1.040856 O 1.205840 -2.136841 -.503245 H 1.569465 -1.231924 -.653262 H .817537 -2.396126 -1.353731 --------------------------------------------- Method Anion energy Neutral energy --------------------------------------------- HF -456.162408839 -456.163121144 MP2 -457.354001811 -457.353684175 MP3 -457.372815623 -457.372554020 MP4(SDQ) -457.395046246 -457.394649320 MP4 -457.416795020 -457.416278018 CCSD -457.395740874 -457.394846983 CCSD(T) -457.416513753 -457.415297751 BHLYP -455.802589242 -455.800913448 MBPT2(BHLYP) -457.397298445 -457.394592783 ============================================= Isomer: n=6 (B, mu_0 = 11.6067 D) Geometry: B3LYP/6-31(1+,3+)G* --------------------------------------------- O .979439 -1.837926 .965594 H .001378 -1.737579 .963009 H 1.327843 -.970684 1.265049 O -1.707386 -1.403682 .089160 H -2.085605 -.515956 .261383 H -1.194178 -1.307696 -.743240 O .477367 -1.169803 -1.760681 H .668406 -.211365 -1.743246 H .898602 -1.512949 -.939395 O -2.649741 1.317424 .502088 H -2.680571 1.773081 -.362704 H -1.966403 1.816193 .994597 O 1.012114 1.683367 -1.139044 H 1.537655 2.318777 -1.667409 H .173784 2.169431 -.943061 O 1.944799 .832624 1.417782 H 1.419385 1.387599 2.018457 H 1.730734 1.179089 .521064 --------------------------------------------- Method Anion energy Neutral energy --------------------------------------------- HF -456.150997684 -456.132133286 MP2 -457.343018786 -457.317110005 MP3 -457.362648908 -457.337732213 MP4(SDQ) -457.385753040 -457.360302551 MP4 -457.407093262 -457.381006071 CCSD -457.386977142 -457.360755316 CCSD(T) -457.407558967 -457.380366944 BHLYP -455.787180560 -455.754650226 MBPT2(BHLYP) -457.386844824 -457.357133803 ============================================= Isomer: n=6 (C, mu_0 = 4.2825 D) Geometry: B3LYP/6-31(1+,3+)G* --------------------------------------------- O -.608037 -1.271248 1.286056 H -1.512131 -.973016 1.037114 H -.149113 -.451884 1.560541 O -2.913094 -.100346 .121886 H -2.311451 .511490 -.366523 H -3.332110 -.645917 -.562357 O .610353 -1.277407 -1.233873 H .146824 -.483881 -1.568293 H .160805 -1.450275 -.368507 O 2.844995 -.087765 -.204475 H 2.142291 -.613141 -.677779 H 3.350729 -.728518 .320201 O -.822782 1.306694 -1.077648 H -.891944 2.143329 -1.572885 H -.225122 1.485202 -.306260 O .870724 1.253263 1.123673 H 1.101778 2.050202 1.634579 H 1.717308 .892985 .743188 --------------------------------------------- Method Anion energy Neutral energy --------------------------------------------- HF -456.162551441 -456.162952957 MP2 -457.354554602 -457.353828222 MP3 -457.373386604 -457.372720968 MP4(SDQ) -457.395604465 -457.394790028 MP4 -457.417418291 -457.416473979 CCSD -457.396363827 -457.394994108 CCSD(T) -457.417232472 -457.415509781 BHLYP -455.803971895 -455.801618065 MBPT2(BHLYP) -457.398224244 -457.394940441 ============================================= Isomer: n=6 (D, mu_0 = 6.8986 D) Geometry: B3LYP/6-31(1+,3+)G* --------------------------------------------- O 2.354608 -.787907 -.895476 H 2.236461 .117325 -.499406 H 3.296479 -.994571 -.792009 O 2.032223 1.616343 .362922 H 1.127504 2.001977 .219360 H 2.079595 1.445735 1.319915 O -.513564 2.642128 .130915 H -1.191051 1.965435 -.129013 H -.795220 2.955612 1.006831 O -2.480864 .805850 -.501179 H -2.272805 -.152461 -.346893 H -3.299434 .971504 -.005895 O -2.002236 -1.873709 -.011809 H -1.041067 -2.078621 .134258 H -2.448305 -2.176579 .796439 O .645399 -2.406963 .541294 H 1.262238 -1.868500 -.018883 H .812009 -2.108033 1.452179 --------------------------------------------- Method Anion energy Neutral energy --------------------------------------------- HF -456.157701459 -456.155641746 MP2 -457.346236503 -457.342578913 MP3 -457.365220807 -457.361650210 MP4(SDQ) -457.387625231 -457.383879320 MP4 -457.408853045 -457.404953669 CCSD -457.388413237 -457.384118103 CCSD(T) -457.408683895 -457.404005691 BHLYP -455.791075660 -455.784962724 MBPT2(BHLYP) -457.388405275 -457.382359801 ============================================= Isomer: n=6 (E, mu_0 = 11.1742 E) Geometry: B3LYP/6-31(1+,3+)G* --------------------------------------------- O 1.361133 -1.401225 -1.084810 H 0.455354 -1.122608 -1.369812 H 1.233438 -1.689415 -0.161881 O -1.189831 -0.318805 -1.553156 H -0.959306 0.636056 -1.480174 H -1.656849 -0.518403 -0.717000 O -0.255290 2.310594 -1.008388 H 0.566933 1.977316 -0.559342 H -0.800004 2.691242 -0.301501 O 1.916512 1.066024 0.146244 H 1.949935 0.300913 -0.475854 H 1.560036 0.631889 0.949157 O 0.673935 -0.928516 1.803878 H 0.798327 -1.187181 2.732656 H -0.306387 -0.873962 1.680672 O -2.071742 -0.781443 1.239002 H -2.555936 -1.586625 1.532337 H -2.519921 -0.044575 1.715950 --------------------------------------------- Method Anion energy Neutral energy --------------------------------------------- HF -456.160193828 -456.147603702 MP2 -457.353693469 -457.336516286 MP3 -457.372767439 -457.356169065 MP4(SDQ) -457.395444813 -457.378438389 MP4 -457.417210226 -457.399763210 CCSD -457.396568645 -457.378757696 CCSD(T) -457.417511370 -457.398949325 BHLYP -455.801216654 -455.780277717 MBPT2(BHLYP) -457.397954820 -457.377230528 ============================================= Isomer: n=6 (F, mu_0 = 10.6430 D) Geometry: B3LYP/6-31(1+,3+)G* --------------------------------------------- O 1.267714 1.978150 -.885646 H .601410 1.879350 -.146673 H .756195 1.847370 -1.700647 O -.486381 1.445851 1.132653 H -.083560 .586067 1.411149 H -1.348257 1.186402 .737432 O .703447 -1.076199 1.461710 H 1.510371 -.912344 .921329 H .106603 -1.568307 .862028 O 2.736609 -.338108 -.386728 H 2.305910 .524512 -.616772 H 2.575379 -.912439 -1.153782 O -1.191348 -2.046269 -.580498 H -.780055 -1.959592 -1.473681 H -1.619141 -2.929421 -.598896 O -2.759025 .288388 -.166760 H -2.322786 -.582780 -.317068 H -2.965533 .612907 -1.059294 --------------------------------------------- Method Anion energy Neutral energy --------------------------------------------- HF -456.158059138 -456.144407867 MP2 -457.351144681 -457.332573045 MP3 -457.370089376 -457.352134869 MP4(SDQ) -457.392814372 -457.374447435 MP4 -457.414504937 -457.395690553 CCSD -457.393892647 -457.374763575 CCSD(T) -457.414759567 -457.394869610 BHLYP -455.797626156 -455.774814080 MBPT2(BHLYP) -457.395115207 -457.373133996 ============================================= Isomer: n=6 (G, mu_0 = 11.8091 D) Geometry: B3LYP/6-31(1+,3+)G* --------------------------------------------- O -5.893360 .180973 .674807 H -4.993336 .311351 .296895 H -6.253609 -.566517 .175734 O -3.413195 .463607 -.605585 H -2.584502 .026531 -.279245 H -3.148755 1.364006 -.844900 O -1.086187 -.674166 .301077 H -.249971 -.420208 -.174748 H -.894544 -.540151 1.242185 O 1.222335 .107605 -.932065 H 2.031108 -.414078 -.684995 H 1.456908 1.030613 -.730473 O 3.514239 -1.186744 -.098450 H 4.170114 -.459701 .053912 H 3.352805 -1.556699 .786780 O 5.203957 .966371 .456620 H 5.493716 .964216 1.393794 H 4.695186 1.801041 .364264 --------------------------------------------- Method Anion energy Neutral energy --------------------------------------------- HF -456.150088648 -456.138249899 MP2 -457.336583838 -457.320329817 MP3 -457.356151265 -457.340461183 MP4(SDQ) -457.379086559 -457.362995131 MP4 -457.399681199 -457.383159306 CCSD -457.380202054 -457.363402990 CCSD(T) -457.399923844 -457.382414970 BHLYP -455.776385935 -455.755754822 MBPT2(BHLYP) -457.378111937 -457.358658324 ============================================= Isomer: n=7 (A, mu_0 = 12.8914 D) Geometry: B3LYP/6-31(1+,3+)G* --------------------------------------------- O -0.422515 0.083560 2.104924 H 0.534353 0.140812 1.918084 H -0.820066 0.787313 1.534014 O -1.416577 1.829047 0.146945 H -0.595535 2.039733 -0.340623 H -1.868472 1.148951 -0.405935 O -2.412408 -0.379808 -1.312867 H -1.934627 -0.414939 -2.156156 H -1.976129 -1.065336 -0.733496 O -1.102033 -2.050619 0.410620 H -0.211211 -2.257889 0.051711 H -0.922305 -1.388506 1.123973 O 1.610470 -2.231210 -0.520674 H 1.719760 -2.019614 -1.462941 H 1.917144 -1.420408 -0.050080 O 2.216492 0.195639 0.776529 H 3.146428 0.388806 0.987514 H 1.950506 0.882250 0.111137 O 1.271997 2.022661 -1.101497 H 1.775951 2.867419 -1.143899 H 1.373096 1.636285 -2.004614 --------------------------------------------- Method Anion energy Neutral energy --------------------------------------------- HF -532.190646721 -532.173117907 MP2 -533.585099730 -533.561742649 CCSD -533.634421815 -533.610511428 CCSD(T) -533.659170697 -533.634359359 BHLYP -531.775043550 -531.746845674 MBPT2(BHLYP) -533.636896874 -533.609684554 ============================================= Isomer: n=7 (B, mu_0 = 15.5289 D) Geometry: B3LYP/6-31(1+,3+)G* --------------------------------------------- O -1.855605 0.415498 0.849474 H -2.708160 0.340620 0.333298 H -2.130659 0.728528 1.731832 O -0.477781 -2.031771 0.843400 H -0.969429 -1.176399 0.877034 H -1.079698 -2.649483 0.400026 O 2.034912 -1.719559 -0.433315 H 1.910555 -0.930201 -1.008646 H 1.165255 -1.866247 0.001573 O 2.171502 0.922693 -1.407326 H 2.802029 0.975414 -0.661793 H 1.371983 1.412073 -1.109599 O -0.146676 2.233215 -0.451017 H -0.705752 2.668513 -1.114021 H -0.746794 1.606025 0.018419 O -4.200963 0.246595 -0.533429 H -4.912074 -0.163359 0.008183 H -4.547415 1.140778 -0.750948 O 3.674508 0.000596 0.950090 H 3.161527 -0.772439 0.595990 H 3.223287 0.245410 1.771674 --------------------------------------------- Method Anion energy Neutral energy --------------------------------------------- HF -532.185625166 -532.169676080 MP2 -533.575200676 -533.554211805 CCSD -533.625093071 -533.603578075 CCSD(T) -533.649062621 -533.626738060 BHLYP -531.761121546 -531.735855023 MBPT2(BHLYP) -533.625302263 -533.600738273 ============================================= Isomer: n=7 (C, mu_0 = 15.4620 D) Geometry: B3LYP/6-31(1+,3+)G* --------------------------------------------- O 6.766638 .369339 -1.205631 H 5.956923 .423266 -.648130 H 7.286577 -.344020 -.807790 O 4.556925 .475361 .524417 H 3.710271 .018995 .286184 H 4.299442 1.369351 .792814 O 2.181604 -.735119 -.146929 H 1.349078 -.403761 .282122 H 1.979116 -.813456 -1.091032 O -.094410 .225259 1.012840 H -.890274 -.370280 1.052168 H -.439772 1.073688 .693572 O -2.413873 -1.214597 1.022580 H -3.037748 -.592694 .558938 H -2.458620 -2.044326 .521408 O -3.906331 .618517 -.329313 H -4.893219 .591958 -.242436 H -3.750004 .573743 -1.290651 O -6.688290 .463600 -.340661 H -7.035324 1.080541 -1.018597 H -6.932399 -.425040 -.674783 --------------------------------------------- Method Anion energy Neutral energy --------------------------------------------- HF -532.179744147 -532.166953842 MP2 -533.563452362 -533.546814404 CCSD -533.613766912 -533.596625972 CCSD(T) -533.636723381 -533.618936220 BHLYP -531.743632557 -531.723248077 MBPT2(BHLYP) -533.611304535 -533.591642502 ============================================= **** LARGE CLUSTER ISOMERS **** ==================================================== Isomer: n=20 (4^4 5^4 6^2, mu_0 = 6.6071 D) Geometry: X3LYP/6-31++G* ---------------------------------------------------- O -2.316389 0.216589 -3.302765 O -2.350857 -2.416992 -2.133731 O 0.027070 -3.468137 -1.355681 O 0.797524 -3.464727 1.408821 O -0.612893 -1.996135 3.182686 O 0.223310 0.697272 3.727407 O 2.464778 1.724876 2.598632 O 2.137011 3.441520 0.338696 O 3.955594 1.679911 -1.041120 O 4.226410 -0.094080 1.244286 O 3.351114 -2.540728 0.480880 O 2.501084 -2.314965 -2.239280 O 2.529439 0.253588 -3.003052 O 0.001298 1.612918 -3.206675 O -0.182001 3.472802 -1.013096 O -2.583028 2.900516 0.445154 O -2.382181 1.532633 2.800049 O -3.248731 -1.183557 2.406998 O -4.161694 -1.394289 -0.134379 O -4.056063 1.244739 -1.276483 H -2.968028 0.645128 -2.684203 H -2.259000 -0.725022 -2.995393 H -1.453446 -2.760190 -1.818043 H -2.737657 -3.145370 -2.662343 H 0.178220 -3.473958 -0.374379 H 0.838746 -3.050775 -1.744187 H 0.270790 -2.878378 2.049642 H 0.804152 -4.357576 1.813480 H -1.545710 -1.817313 2.890454 H -0.229430 -1.101683 3.381538 H 1.048716 1.063322 3.269590 H 0.334277 0.906983 4.678434 H 3.071160 1.040698 2.212647 H 2.275521 2.361604 1.859256 H 1.238716 3.443339 -0.139362 H 2.364284 4.381913 0.490678 H 3.363281 2.375147 -0.654587 H 4.133328 1.052247 -0.295933 H 3.874237 -1.009410 0.991272 H 5.130185 -0.239325 1.591343 H 2.500989 -2.836438 0.899746 H 3.159057 -2.494580 -0.493089 H 2.479896 -1.336440 -2.527921 H 2.947572 -2.797269 -2.963622 H 3.052899 0.786779 -2.336481 H 1.633393 0.679912 -3.052425 H -0.843337 1.050377 -3.226323 H -0.001787 2.110734 -4.052248 H -0.162694 2.826949 -1.767469 H -1.004816 3.280951 -0.488377 H -2.482094 2.422748 1.334265 H -3.142589 3.694369 0.623102 H -2.772679 0.630310 2.656731 H -1.448243 1.361239 3.087330 H -3.568509 -1.305255 1.450862 H -3.997910 -1.455911 2.978604 H -3.526044 -1.820950 -0.767210 H -4.271196 -0.466634 -0.475181 H -3.522244 1.839510 -0.665462 H -4.862623 1.767272 -1.507885 ---------------------------------------------------- Method Anion energy Neutral energy ---------------------------------------------------- HF -1520.6017154314 -1520.6007656129 MP2 -1524.6168837696 -1524.6141671532 BHLYP -1519.4528219194 -1519.4461720120 MBPT2(BHLYP) -1524.7664021710 -1524.7583370795 ==================================================== Isomer: n= (5^12 A, mu_0 = 29.1566 D) Geometry: X3LYP/6-31++G* ---------------------------------------------------- O -1.849473 1.661924 -2.995940 H -1.117601 1.000182 -3.298867 H -2.225564 2.036902 -3.818371 O -3.605073 0.341341 -1.294639 H -3.018148 0.839618 -1.948453 H -4.544209 0.531737 -1.554076 O -3.384204 1.325858 1.321198 H -3.438934 0.968827 0.381538 H -4.318861 1.577033 1.549800 O -2.454167 -0.659552 3.046766 H -2.797089 0.051557 2.423509 H -3.160366 -0.782156 3.720825 O 0.118285 0.124699 3.925240 H -0.795839 -0.165095 3.652151 H 0.121445 0.139793 4.904277 O 2.190265 -1.752763 2.998331 H 1.509399 -1.091554 3.267466 H 1.697552 -2.432129 2.474104 O 0.609982 -3.693329 1.477745 H -0.369316 -3.459068 1.471856 H 0.667261 -4.601538 1.835218 O -2.060419 -3.061568 1.462335 H -2.397389 -2.840354 0.557341 H -2.232068 -2.258181 2.017606 O -2.988913 -2.385421 -1.218885 H -3.229108 -1.410195 -1.250901 H -3.814589 -2.862770 -1.460592 O -0.698828 -2.688612 -2.841703 H -1.534645 -2.631462 -2.298717 H -0.875321 -3.334318 -3.555805 O 1.637731 -3.521876 -1.238239 H 1.317404 -3.570101 -0.303861 H 0.860142 -3.226174 -1.767462 O 3.560270 -1.356163 -1.463026 H 2.949932 -2.130676 -1.360322 H 3.755472 -1.031845 -0.538336 O 3.993774 -0.379994 1.156391 H 3.433215 -0.856963 1.820869 H 3.720142 0.574729 1.208879 O 3.140438 2.361970 1.210427 H 2.373890 2.540404 1.815742 H 2.825325 2.604678 0.306575 O 0.815539 2.757717 2.875929 H 0.583796 1.858855 3.214707 H 0.045761 3.033025 2.321769 O -1.539444 3.459692 1.253812 H -2.215055 2.724724 1.314321 H -2.004052 4.273697 1.540191 O -0.516023 3.663621 -1.440095 H -0.998898 2.979315 -1.973146 H -0.870999 3.592622 -0.517726 O 2.162592 3.069423 -1.466918 H 1.181824 3.295639 -1.456681 H 2.616656 3.848216 -1.842031 O 2.496543 0.646905 -3.050533 H 2.909339 -0.072491 -2.481885 H 2.440979 1.451688 -2.478997 O -0.016434 -0.041554 -3.824492 H -0.194574 -0.956496 -3.494896 H 0.928790 0.193729 -3.545050 ---------------------------------------------------- Method Anion energy Neutral energy ---------------------------------------------------- HF -1520.5882435071 -1520.5558004764 MP2 -1524.6009877542 -1524.5611822559 BHLYP -1519.4295506927 -1519.3823063038 MBPT2(BHLYP) -1524.7501342475 -1524.7043788370 ==================================================== Isomer: n=20 (5^12 A, mu_0 = 28.9284 D) Geometry: B3LYP/6-31(1+,3+)G* ---------------------------------------------------- O 1.255693 2.792484 2.278014 H 0.849776 2.027773 2.830177 H 1.545304 3.457640 2.922673 O 3.214714 1.770895 0.700852 H 2.526609 2.180912 1.303511 H 4.024183 2.320854 0.781940 O 2.570246 2.003995 -1.967370 H 2.777423 1.903365 -0.996740 H 3.356027 2.464589 -2.338947 O 2.374506 -0.487131 -3.116440 H 2.444404 0.415898 -2.702120 H 3.112825 -0.531889 -3.750213 O -0.302586 -0.841626 -3.825080 H 0.663180 -0.740414 -3.646366 H -0.384516 -1.069078 -4.763686 O -1.509377 -2.968607 -2.234390 H -1.120288 -2.229900 -2.742168 H -0.796704 -3.275640 -1.636154 O 0.637833 -3.857672 -0.546494 H 1.460187 -3.323453 -0.733223 H 0.870133 -4.780062 -0.730008 O 2.853357 -2.397600 -1.049313 H 3.136715 -1.877473 -0.266356 H 2.701494 -1.742061 -1.764867 O 3.660554 -0.887639 1.249638 H 3.520805 0.079425 1.060040 H 4.621146 -0.986905 1.375063 O 1.761794 -1.531610 3.180270 H 2.496329 -1.348150 2.545805 H 2.174227 -1.873304 3.988036 O -0.211490 -3.421606 2.159899 H 0.048112 -3.591603 1.230359 H 0.440348 -2.775127 2.494003 O -2.727551 -2.032379 2.138640 H -1.896160 -2.555529 2.137676 H -3.037322 -2.005941 1.197826 O -3.550109 -1.885534 -0.524619 H -2.889217 -2.275890 -1.137296 H -3.653548 -0.946414 -0.806540 O -3.766994 0.838635 -1.267855 H -3.127951 1.090062 -1.971841 H -3.499184 1.351832 -0.478367 O -1.815780 1.543780 -3.226181 H -1.304783 0.731070 -3.417292 H -1.172964 2.171051 -2.838665 O 0.147491 3.367007 -2.086255 H 1.031790 2.921256 -2.077469 H 0.265541 4.174566 -2.611614 O -0.762406 3.841713 0.580776 H -0.053851 3.496261 1.168313 H -0.446236 3.695385 -0.336798 O -2.980512 2.364606 1.051730 H -2.177273 2.927149 0.867846 H -3.681669 2.975445 1.322417 O -2.311965 0.481828 3.113194 H -2.488241 -0.439862 2.772678 H -2.579541 1.089193 2.392725 O 0.268123 0.863057 3.697763 H 0.727515 0.017209 3.515917 H -0.706502 0.705363 3.499186 ---------------------------------------------------- Method Anion energy Neutral energy ---------------------------------------------------- HF -1520.6047113323 -1520.5715115378 MP2 -1524.6044363112 -1524.5639705387 BHLYP -1519.4505178728 -1519.4030633583 MBPT2(BHLYP) -1524.7526969198 -1524.7066213439 ==================================================== Isomer: n=20 (5^12 B, mu_0 = 22.1531 D) Geometry: X3LYP/6-31++G* ---------------------------------------------------- O -0.644849 -3.923123 1.006351 H -1.456813 -3.364030 1.037258 H -0.341621 -3.905864 0.059277 O -3.054461 -2.209351 1.181102 H -3.306013 -1.815537 0.299364 H -3.846014 -2.689792 1.499297 O -3.624740 -0.986515 -1.302148 H -3.454200 -0.006311 -1.140970 H -4.558065 -1.023841 -1.630880 O -3.229332 1.738651 -0.903056 H -3.050013 1.923149 0.070242 H -4.130544 2.118705 -1.098814 O -1.253592 2.724766 -2.613367 H -1.976284 2.388252 -2.003104 H -1.707325 3.334390 -3.239360 O 0.804012 3.727103 -0.905103 H 0.081639 3.446154 -1.527756 H 0.420163 3.663741 0.009216 O -0.212367 3.514467 1.761968 H -1.111980 3.068380 1.809099 H -0.306026 4.366278 2.237702 O -2.636647 2.189096 1.799779 H -2.500713 1.281430 2.284801 H -3.423245 2.600883 2.218249 O -2.345737 -0.104618 3.033335 H -2.539742 -0.858307 2.420456 H -1.419493 -0.267189 3.410157 O 0.171422 -0.500303 4.002232 H 0.763083 0.260100 3.766193 H 0.591458 -1.322312 3.615504 O 1.704007 1.821132 3.197442 H 1.046133 2.376904 2.710643 H 2.372769 1.549853 2.523399 O 3.692461 1.051312 1.206487 H 3.510147 1.502636 0.333475 H 4.591119 1.323014 1.479335 O 3.049793 2.291079 -1.218452 H 2.181917 2.810864 -1.096600 H 3.684385 2.929894 -1.601441 O 2.567374 0.045727 -3.023715 H 2.735976 0.805473 -2.413461 H 1.644747 0.187671 -3.387470 O -0.051834 0.409380 -3.912382 H -0.469692 1.211759 -3.512820 H -0.608833 -0.357972 -3.626143 O -1.639157 -1.866800 -3.081902 H -2.375777 -1.572173 -2.472561 H -2.076337 -2.261481 -3.864045 O 0.190085 -3.714256 -1.732014 H -0.428916 -3.090283 -2.184390 H 1.071533 -3.261585 -1.735965 O 2.737750 -2.334563 -1.734292 H 2.662519 -1.444077 -2.210721 H 3.464081 -2.812945 -2.179801 O 3.450154 -1.881661 1.050443 H 3.494925 -0.898191 1.114072 H 3.185351 -2.071746 0.115984 O 1.299429 -2.776110 2.783255 H 0.634676 -3.198433 2.174594 H 2.063296 -2.517319 2.205985 ---------------------------------------------------- Method Anion energy Neutral energy ---------------------------------------------------- HF -1520.5898835215 -1520.5633081942 MP2 -1524.6051444705 -1524.5717567669 BHLYP -1519.4358643145 -1519.3960149131 MBPT2(BHLYP) -1524.7545370969 -1524.7155196772 ==================================================== Isomer: n=20 (5^12 B, mu_0 = 21.8999 D) Geometry: B3LYP/6-31(1+,3+)G* ---------------------------------------------------- O -1.785261 -3.025586 2.017942 H -2.266675 -2.176734 2.058277 H -1.757274 -3.263046 1.061196 O -3.206580 -0.476327 2.160230 H -3.507585 -0.154767 1.275144 H -4.002445 -0.531263 2.712030 O -3.900545 0.467193 -0.372363 H -3.363017 1.299097 -0.497141 H -4.829334 0.757112 -0.484716 O -2.435613 2.756338 -0.725910 H -1.950818 2.981470 0.118498 H -3.083011 3.484969 -0.870644 O -0.749498 2.515886 -2.892778 H -1.363224 2.607794 -2.115807 H -1.049214 3.186964 -3.530851 O 1.869106 2.800479 -1.904204 H 0.959683 2.737126 -2.277927 H 1.756579 3.052100 -0.958806 O 1.577111 3.456410 0.818645 H 0.627173 3.432160 1.118502 H 1.908003 4.338252 1.050588 O -1.038584 3.293861 1.577126 H -1.144936 2.513110 2.248201 H -1.434463 4.069852 2.011124 O -1.336677 1.371423 3.258900 H -1.947091 0.689025 2.905511 H -0.481595 0.897166 3.499733 O 0.955377 0.123673 3.850317 H 1.702275 0.525212 3.352790 H 0.919887 -0.831622 3.578546 O 2.982370 1.402453 2.292397 H 2.511139 2.102105 1.796769 H 3.291705 0.766970 1.614999 O 3.921266 -0.425719 0.279980 H 3.733646 -0.084487 -0.629984 H 4.879671 -0.554879 0.336221 O 3.214466 0.548146 -2.202254 H 2.686083 1.400134 -2.074716 H 3.876948 0.752404 -2.879567 O 1.493151 -1.477233 -3.286688 H 2.062884 -0.781006 -2.897638 H 0.636352 -1.028886 -3.510939 O -0.898808 -0.212377 -3.800893 H -0.864162 0.731677 -3.537994 H -1.607643 -0.612142 -3.251744 O -2.946533 -1.394319 -2.196854 H -3.325922 -0.734557 -1.562224 H -3.687765 -1.680514 -2.754182 O -1.669855 -3.564049 -0.751340 H -2.110215 -2.842467 -1.243624 H -0.724925 -3.522094 -1.014579 O 1.068343 -3.443640 -1.529406 H 1.225641 -2.705033 -2.192184 H 1.345173 -4.259902 -1.971945 O 2.584218 -2.940877 0.844577 H 3.008685 -2.078682 0.665829 H 2.047473 -3.133790 0.046610 O 0.801848 -2.513267 3.038425 H -0.096658 -2.734183 2.696120 H 1.424760 -2.712233 2.303972 ---------------------------------------------------- Method Anion energy Neutral energy ---------------------------------------------------- HF -1520.6055229936 -1520.5796486276 MP2 -1524.6081232882 -1524.5756863758 BHLYP -1519.4571020222 -1519.4185060643 MBPT2(BHLYP) -1524.7567813165 -1524.7189120501 ==================================================== Isomer: n=20 (5^12 C, mu_0 = 17.3052 D) Geometry: X3LYP/6-31++G* ---------------------------------------------------- O -1.315137 -2.817165 -2.452764 H -2.045390 -2.180095 -2.189226 H -1.737461 -3.449865 -3.074958 O -3.304165 -0.997599 -1.724723 H -3.444811 -1.001951 -0.728021 H -4.192643 -1.220715 -2.118789 O -2.542489 1.551326 -2.593368 H -2.823798 0.637145 -2.285519 H -3.260569 1.847271 -3.198780 O -2.258953 3.156677 -0.230700 H -2.399757 2.620707 -1.055972 H -2.529825 2.575263 0.529883 O 0.280477 3.960046 0.037983 H -0.682736 3.643538 -0.065928 H 0.231777 4.921884 0.211359 O 1.300539 2.795697 2.547525 H 1.005341 3.144613 1.673480 H 2.096210 2.215386 2.356391 O -0.802316 1.315958 3.575810 H -0.020171 1.853446 3.243704 H -0.497761 0.372511 3.617719 O -2.938885 1.525172 2.009273 H -2.107973 1.448657 2.607622 H -3.630641 1.952808 2.557306 O -3.644191 -1.018466 1.060826 H -3.442077 -0.105924 1.426793 H -4.605271 -1.178777 1.222927 O -1.719548 -2.902767 2.166409 H -2.424353 -2.322670 1.782288 H -1.243767 -3.318699 1.391311 O -0.029243 -1.438802 3.663507 H -0.662493 -1.987148 3.087388 H -0.093702 -1.815768 4.563733 O 2.669287 -1.543432 2.639889 H 1.745734 -1.510045 2.996982 H 2.611899 -2.076544 1.810773 O 3.454522 1.122921 1.949011 H 3.224644 0.192322 2.214839 H 3.617167 1.094235 0.970020 O 3.782057 1.072882 -0.926465 H 3.127670 1.715291 -1.294388 H 3.518831 0.191811 -1.289454 O 1.818236 2.929787 -2.017731 H 1.284405 3.346521 -1.278766 H 2.211001 3.668056 -2.525590 O 0.100081 1.329962 -3.738287 H 0.666226 1.876522 -3.138572 H -0.825850 1.422912 -3.394867 O 0.897919 -1.335603 -3.571782 H 0.598137 -0.383810 -3.667522 H 0.118772 -1.841047 -3.222552 O 3.060466 -1.537992 -2.037797 H 2.214651 -1.452969 -2.608284 H 3.769208 -1.807370 -2.656232 O 2.486444 -3.113328 0.178664 H 2.737933 -2.567328 -0.622300 H 3.082976 -3.888698 0.186014 O -0.290935 -3.972369 -0.004252 H 0.646627 -3.661874 0.048850 H -0.646086 -3.616820 -0.858377 ---------------------------------------------------- Method Anion energy Neutral energy ---------------------------------------------------- HF -1520.5945777038 -1520.5763199757 MP2 -1524.6121476322 -1524.5879887177 BHLYP -1519.4460626541 -1519.4159988044 MBPT2(BHLYP) -1524.7621041088 -1524.7323445995 ==================================================== Isomer: n=20 (5^12 D, mu_0 = 16.8016 D) Geometry: X3LYP/6-31++G* ---------------------------------------------------- O -0.436536 -3.546658 -1.730275 H -1.353098 -3.195839 -1.535138 H -0.555252 -4.462453 -2.054384 O -2.916317 -2.417130 -1.126934 H -2.972698 -2.229611 -0.124464 H -3.772491 -2.827721 -1.373028 O -2.898843 0.094726 -2.530677 H -2.862009 -0.774490 -2.052146 H -2.036683 0.182361 -3.018061 O -3.206874 2.054534 -0.667810 H -3.122108 1.344982 -1.390704 H -4.073663 2.513220 -0.814923 O -1.004064 3.758112 -0.714306 H -1.822274 3.174928 -0.682967 H -1.330446 4.655423 -0.946609 O 0.454475 3.564219 1.799907 H -0.063136 3.685882 0.963199 H -0.113191 2.988832 2.375292 O -1.183039 1.740076 3.393749 H -1.984263 1.464861 2.853648 H -1.543066 2.127759 4.220405 O -3.366233 0.875604 1.865195 H -3.306456 1.281690 0.945342 H -4.247868 1.169155 2.211698 O -3.046950 -1.950121 1.504344 H -3.197693 -0.984035 1.690043 H -2.194275 -2.192515 1.955502 O -0.611410 -2.703651 2.798013 H -0.167844 -1.874371 3.180555 H -0.831387 -3.273041 3.563716 O 0.558029 -0.500453 3.821358 H 1.422748 -0.315009 3.364850 H -0.017392 0.295859 3.675405 O 3.027057 -0.029756 2.484415 H 2.979896 0.867063 2.002947 H 3.794280 0.041135 3.087472 O 2.928049 2.363842 1.276343 H 2.969887 2.259493 0.290560 H 2.057821 2.818268 1.472697 O 3.062953 1.930113 -1.549107 H 2.210742 2.243578 -1.997215 H 3.797298 2.401949 -1.988489 O 0.769441 2.743046 -2.732317 H 0.328092 1.945227 -3.124941 H 0.146128 3.095577 -2.043639 O -0.387455 0.411736 -3.878421 H 0.204378 -0.400324 -3.694342 H -0.469952 0.469797 -4.852164 O 1.125620 -1.735635 -3.400411 H 1.960603 -1.488003 -2.893639 H 0.634459 -2.379163 -2.831409 O 3.358817 -0.938482 -1.995679 H 3.423442 -1.397489 -1.108065 H 3.253255 0.024799 -1.798603 O 3.423353 -2.166094 0.536791 H 2.646103 -2.781200 0.630981 H 3.279630 -1.453685 1.208140 O 1.098767 -3.808491 0.745895 H 0.575543 -3.668183 -0.080927 H 0.527101 -3.476454 1.482609 ---------------------------------------------------- Method Anion energy Neutral energy ---------------------------------------------------- HF -1520.5979484541 -1520.5840221730 MP2 -1524.6171568749 -1524.5982254040 BHLYP -1519.4529968714 -1519.4284462296 MBPT2(BHLYP) -1524.7677181325 -1524.7430283701 ==================================================== Isomer: n=20 (5^12 E, mu_0 = 2.3892 D) Geometry: X3LYP/6-31++G* ---------------------------------------------------- O -0.376910 -0.566531 3.900161 H 0.323781 -1.166606 3.536180 H -1.219532 -0.837176 3.457015 O 0.251530 2.107577 3.354514 H 0.036717 1.157409 3.587858 H 1.135617 2.090946 2.903501 O -1.621062 3.134458 1.748306 H -0.900551 2.739382 2.358737 H -2.021526 3.874665 2.253385 O -0.531871 3.861625 -0.723210 H -0.920233 3.628398 0.172608 H -0.726637 4.815164 -0.861053 O -1.633929 2.213865 -2.814373 H -1.282811 2.791649 -2.087774 H -2.345041 1.655846 -2.399818 O 0.314581 0.648855 -3.860411 H -0.414681 1.233856 -3.467525 H 0.371693 0.895146 -4.806207 O 2.818346 1.182661 -2.522100 H 1.953356 1.005571 -2.976249 H 2.645031 1.928483 -1.875805 O 2.318430 3.194789 -0.647538 H 2.468007 2.829040 0.262041 H 1.366383 3.462262 -0.678269 O 2.775300 2.049161 1.962367 H 3.057750 1.086610 1.813685 H 3.519333 2.471655 2.436654 O 3.562604 -0.514230 1.590712 H 3.605566 -0.719305 0.620109 H 2.907416 -1.150715 1.983157 O 3.644798 -1.015309 -1.238752 H 3.344113 -0.171000 -1.732310 H 4.548321 -1.219068 -1.566974 O 1.805753 -3.078333 -1.696063 H 2.478320 -2.351692 -1.534957 H 2.308716 -3.838401 -2.063208 O -0.392535 -2.101383 -3.359805 H 0.360682 -2.452647 -2.822829 H -0.144248 -1.168216 -3.585076 O -2.770115 -2.171418 -1.883904 H -1.935754 -2.145637 -2.438889 H -3.079175 -1.233051 -1.801683 O -3.607136 0.580494 -1.545408 H -3.567072 0.776169 -0.550079 H -4.525417 0.790206 -1.815902 O -3.559188 1.112124 1.107732 H -3.309591 0.303651 1.627993 H -2.899683 1.815120 1.350041 O -2.821393 -1.294755 2.497773 H -2.636875 -1.993350 1.802029 H -3.558944 -1.644231 3.046481 O -2.261174 -3.214994 0.533826 H -2.446959 -2.816447 -0.389711 H -2.823487 -4.019416 0.595669 O 0.546422 -3.791088 0.791826 H -0.428351 -3.624444 0.689099 H 0.960452 -3.550291 -0.078691 O 1.642078 -2.283401 2.755239 H 1.217286 -2.847179 2.025630 H 1.996208 -2.923179 3.407531 ---------------------------------------------------- Method Anion energy Neutral energy ---------------------------------------------------- HF -1520.5982873394 -1520.6001505933 MP2 -1524.6137442046 -1524.6145587073 BHLYP -1519.4495038105 -1519.4454183934 MBPT2(BHLYP) -1524.7642713344 -1524.7593084417 ==================================================== Isomer: n=20 (5^12 F, mu_0 = 0.0186 D) Geometry: B3LYP/6-31(1+,3+)G* ---------------------------------------------------- O -0.661908 -2.514777 -2.863731 O 0.746352 -3.707138 -0.835151 O -0.686019 -3.522249 1.499588 O 0.704163 -1.958637 3.275796 O -3.260245 -2.193468 0.928028 O -3.280415 0.198689 2.331357 O -0.716288 0.330341 3.789585 O 0.657237 2.516151 2.866884 O -3.248100 -1.601748 -1.781804 O -3.274318 1.158415 -2.060216 O -3.296146 2.264117 0.480072 O -0.748029 3.704928 0.834051 O -0.703551 1.958159 -3.274159 O 0.714681 -0.332057 -3.786842 O 3.282014 -0.197629 -2.334495 O 3.292808 -2.261709 -0.481938 O 3.264790 2.193473 -0.927935 O 3.245758 1.606426 1.783176 O 3.270703 -1.153885 2.057580 O 0.690140 3.516425 -1.496682 H -0.162764 -2.981620 -2.141930 H -0.930652 -3.202911 -3.496216 H 0.238657 -3.679257 0.018814 H 1.029516 -4.630339 -0.951567 H -0.194536 -2.981807 2.173576 H -0.948331 -4.343692 1.949603 H 0.201090 -1.131617 3.500502 H 0.975496 -2.349194 4.124055 H -0.230490 1.143058 3.487070 H -1.004976 0.510852 4.700485 H 0.157954 2.982056 2.144568 H 0.926410 3.204895 3.498507 H 2.369510 1.854383 2.133983 H 3.305113 0.622762 1.894228 H 3.325784 -1.557062 1.153147 H 2.405912 -1.432780 2.413362 H 3.339995 -1.532266 -1.152090 H 2.432131 -2.697092 -0.630174 H 3.326258 0.661163 -1.840594 H 2.413252 -0.198369 -2.778963 H 3.313436 1.998006 0.043059 H 2.395265 2.614516 -1.065847 H 0.197746 2.977758 -2.171445 H 0.953605 4.338158 -1.945462 H -0.237926 3.674809 -0.018476 H -1.032857 4.628074 0.946773 H -2.434429 2.697771 0.627234 H -3.342409 1.534066 1.149566 H -3.323147 -0.660958 1.838820 H -2.412522 0.200058 2.777422 H -3.309823 -1.997258 -0.042825 H -2.391951 -2.617032 1.065676 H -3.308263 -0.618227 -1.893792 H -2.372526 -1.849988 -2.134106 H -3.329976 1.561535 -1.155786 H -2.408602 1.435996 -2.414815 H -0.972446 2.350154 -4.122572 H -0.201923 1.130081 -3.498585 H 0.227625 -1.143521 -3.482744 H 1.000514 -0.513865 -4.698428 ---------------------------------------------------- Method Anion energy Neutral energy ---------------------------------------------------- HF -1520.5877739706 -1520.5858429862 MP2 -1524.5803220609 -1524.5748211911 BHLYP -1519.4286968398 -1519.4126167625 MBPT2(BHLYP) -1524.7308109974 -1524.7170417740 ==================================================== Isomer: n=20 (5^12 F, mu_0 = 0.0589 D) Geometry: B3LYP/6-31G* ---------------------------------------------------- O 2.612154 -2.393603 .915826 O 3.642882 -.291695 -.431040 O 2.961887 1.786421 1.157986 O 1.469260 3.334810 -.473611 O 1.613558 1.092901 3.673540 O -.930782 2.104919 3.458442 O -.876634 3.459380 .855393 O -2.606402 2.391129 -.922939 O 1.460822 -1.642758 3.513275 O -1.182857 -2.312979 3.219368 O -2.667187 -.004319 3.182009 O -3.653601 .297610 .424847 O -1.469227 -3.333658 .479823 O .875872 -3.454111 -.857117 O .929923 -2.084145 -3.459651 O 2.674976 .018780 -3.196667 O -1.622404 -1.086209 -3.660442 O -1.442729 1.647067 -3.522234 O 1.198598 2.333855 -3.221183 O -2.977683 -1.793156 -1.147026 H 3.013364 -1.605332 .443937 H 3.371601 -2.961409 1.155803 H 3.407113 .503083 .132647 H 4.619394 -.281185 -.490208 H 2.399512 2.377004 .574716 H 3.706826 2.351172 1.446588 H .583137 3.406213 -.009912 H 1.787632 4.255994 -.558342 H -1.546272 3.063905 .222682 H -1.207341 4.359951 1.046635 H -3.008276 1.602837 -.451845 H -3.365879 2.965016 -1.148963 H -1.790243 1.858186 -2.633336 H -.479275 1.891776 -3.469363 H 1.738638 1.498973 -3.266611 H 1.266491 2.611934 -2.286521 H 2.041695 -.733826 -3.349880 H 2.942628 -.083165 -2.262127 H .014648 -1.715931 -3.591891 H .898781 -2.478929 -2.566017 H -1.548931 -.093459 -3.669066 H -2.020228 -1.287417 -2.790540 H -2.412041 -2.383865 -.567667 H -3.729920 -2.354589 -1.422861 H -3.416276 -.502567 -.130470 H -4.630605 .289409 .478134 H -2.943845 .097114 2.249968 H -2.041189 .754370 3.334608 H -.020023 1.728441 3.598303 H -.889608 2.498817 2.564694 H 1.545930 .099808 3.677782 H 2.008948 1.297000 2.803076 H .496194 -1.883467 3.462073 H 1.803170 -1.844948 2.620207 H -1.719409 -1.475364 3.258485 H -1.253826 -2.597992 2.287118 H -1.779434 -4.255852 .580260 H -.585270 -3.403860 .012551 H 1.546573 -3.065926 -.221193 H 1.204381 -4.353608 -1.056114 ---------------------------------------------------- Method Anion energy Neutral energy ---------------------------------------------------- HF -1520.5622949476 -1520.5588798117 MP2 -1524.5709246357 -1524.5625885755 BHLYP -1519.4279967607 -1519.4074719143 MBPT2(BHLYP) -1524.7253589014 -1524.7075961334 ==================================================== Isomer: n=24 (4^6 6^8 A, mu_0 = 0.0002 D) Geometry: X3LYP/6-31++G* ---------------------------------------------------- O 3.836353 .861600 1.982417 O 2.325924 3.100660 2.215388 O -.327085 2.943296 3.297971 O -1.222842 .552755 4.193740 O .382118 -1.817004 3.987417 O 2.874381 -1.664820 2.950122 O 4.430093 -.184840 -.622485 O 3.489865 -2.722543 .356955 O -1.666947 -3.259786 2.582069 O -3.289851 -.896844 2.831379 O -1.541644 4.063825 .954986 O 1.105911 4.247260 -.125166 O -3.836341 -.861604 -1.982404 O -2.874396 1.664810 -2.950140 O -.382117 1.816989 -3.987409 O 1.222855 -.552760 -4.193711 O .327085 -2.943305 -3.297981 O -2.325924 -3.100658 -2.215397 O -4.430070 .184843 .622496 O -3.489882 2.722554 -.356981 O 1.666935 3.259794 -2.582058 O 3.289859 .896860 -2.831365 O 1.541648 -4.063828 -.954999 O -1.105912 -4.247260 .125157 H 1.923549 -1.709677 3.300284 H -.079355 -.941751 4.084389 H -.877025 1.427512 3.816638 H .624748 2.947621 3.015494 H 2.852944 2.241098 2.107292 H 3.457957 .041733 2.394593 H 3.795025 -1.884240 -.078726 H -2.809636 -1.750385 2.663383 H .151007 4.187738 .141433 H -3.457969 -.041733 -2.394596 H -1.923560 1.709673 -3.300289 H .079363 .941737 -4.084368 H .877032 -1.427522 -3.816625 H -.624749 -2.947632 -3.015509 H -2.852946 -2.241099 -2.107285 H -3.795011 1.884246 .078713 H 2.809633 1.750392 -2.663355 H -.151006 -4.187718 -.141429 H 4.061659 .603259 1.050286 H -.832409 3.289794 2.516883 H -.256565 -2.389567 3.484572 H 3.975842 .217620 -1.434075 H -1.440539 -3.591158 1.651262 H -2.254922 3.529222 .472469 H -3.218720 2.454069 -1.273831 H 2.617288 .304500 -3.259503 H -1.609922 -3.832244 -.622296 H 3.218714 -2.454066 1.273810 H -2.617282 -.304493 3.259535 H 1.609929 3.832272 .622296 H -3.975822 -.217599 1.434096 H 1.440534 3.591178 -1.651252 H 2.254926 -3.529221 -.472486 H -4.061651 -.603257 -1.050276 H .256554 2.389557 -3.484553 H .832406 -3.289817 -2.516897 H 2.943044 3.734328 2.639873 H -1.490312 .754004 5.115639 H 3.436602 -2.012167 3.674020 H 5.387941 -.199523 -.831877 H -2.006102 -4.041261 3.066090 H -1.941696 4.940750 1.138610 H -5.387919 .199528 .831882 H 2.006086 4.041261 -3.066094 H 1.941693 -4.940761 -1.138604 H -3.436610 2.012151 -3.674046 H 1.490331 -.753994 -5.115612 H -2.943049 -3.734327 -2.639872 ---------------------------------------------------- Method Anion energy Neutral energy ---------------------------------------------------- HF -1824.7290053088 -1824.7321701591 MP2 -1829.5441329032 -1829.5465537718 BHLYP -1823.3467143794 -1823.3463576170 MBPT2(BHLYP) -1829.7220664053 -1829.7189903530 ==================================================== Isomer: n=24 (4^6 6^8 B, mu_0 = 0.0035 D) Geometry: X3LYP/6-31++G* ---------------------------------------------------- O -4.735642 .228668 -1.320304 O -2.254896 .099324 -2.512210 O -.626335 -1.903906 -3.715820 O -.418905 -3.984856 -2.031394 O -2.197186 -3.759506 .220653 O -4.268045 -1.987205 .507184 O -4.078217 2.358259 .563832 O -3.940922 .150583 2.441015 O .095029 -4.065446 1.966168 O 1.892614 -3.996367 -.293637 O 1.210602 -.003995 -2.701064 O -.506782 2.028624 -3.666741 O 4.735554 -.228420 1.320257 O 4.267866 1.987113 -.507472 O 2.197078 3.759673 -.221280 O .419008 3.984647 2.030883 O .626530 1.904404 3.715753 O 2.255093 -.099232 2.512848 O 4.078285 -2.358316 -.563724 O 3.941069 -.150769 -2.441083 O -.095171 4.066058 -1.966661 O -1.892595 3.996286 .293356 O -1.210433 .004368 2.701632 O .506788 -2.028587 3.667262 H -3.445104 -2.558282 .369198 H -1.681630 -3.798783 -.627912 H -.509106 -3.208817 -2.683138 H -1.396444 -1.337732 -3.447365 H -3.219875 .161671 -2.239150 H -4.647790 -.572817 -.743476 H -4.022448 .957015 1.869395 H 1.383868 -4.007719 .559707 H .234755 1.393141 -3.472863 H 4.647393 .572994 .743375 H 3.444984 2.558320 -.369671 H 1.681536 3.798835 .627308 H .509247 3.208739 2.682802 H 1.396640 1.337975 3.447827 H 3.220044 -.161555 2.239705 H 4.022627 -.957230 -1.869510 H -1.383935 4.007899 -.560042 H -.234708 -1.393063 3.473373 H -4.579915 1.003769 -.722621 H .155696 -1.326859 -3.500529 H -1.501293 -3.796487 .927248 H -3.224533 2.883933 .427428 H .264480 -3.308121 2.623567 H 2.215917 -.050077 -2.740411 H 4.107238 .619077 -1.838558 H -1.188729 3.914779 .988938 H 1.310676 -1.515746 3.389856 H -4.107090 -.619293 1.838532 H 1.188763 -3.914952 -.989230 H -1.310613 1.515734 -3.389274 H 3.224509 -2.883905 -.427577 H -.264742 3.308592 -2.623891 H -2.215770 .050110 2.740739 H 4.579769 -1.003576 .722664 H 1.501250 3.797010 -.927925 H -.155543 1.327160 3.501133 H -1.768839 .056959 -1.648792 H -.515491 -4.801086 -2.564646 H -4.992008 -2.623531 .681768 H -4.763290 3.031175 .757444 H .091207 -4.890340 2.495179 H 1.001099 -.012518 -1.730289 H 4.763365 -3.031308 -.757064 H -.091892 4.890899 -2.495744 H -1.000741 .012579 1.730892 H 4.991998 2.623301 -.681847 H .515526 4.800984 2.563976 H 1.769000 -.057116 1.649434 ---------------------------------------------------- Method Anion energy Neutral energy ---------------------------------------------------- HF -1824.6967188480 -1824.6937636343 MP2 -1829.5317619407 -1829.5106328772 BHLYP -1823.3362294631 -1823.3044982993 MBPT2(BHLYP) -1829.7121586053 -1829.6854950925 ==================================================== Isomer: n=24 (4^6 6^8 B, mu_0 = 0.0005 D) Geometry: B3LYP/6-31(1+,3+)G* ---------------------------------------------------- O -4.683827 -0.241935 -1.586842 O -2.081075 -0.111480 -2.775625 O -0.222252 -2.032568 -3.953437 O 0.056260 -4.118502 -2.134634 O -1.839602 -4.098215 0.154244 O -4.138291 -2.461013 0.331696 O -4.380090 2.010415 0.347451 O -4.293393 -0.234924 2.303050 O 0.397725 -4.115943 2.114118 O 2.278365 -3.891831 -0.174709 O 1.522784 0.100016 -3.009953 O -0.459937 2.019934 -3.940811 O 4.683698 0.241979 1.586814 O 4.138208 2.460999 -0.331804 O 1.839529 4.098234 -0.154514 O -0.056181 4.118301 2.134468 O 0.222340 2.032631 3.953637 O 2.081101 0.111437 2.775907 O 4.380146 -2.010434 -0.347437 O 4.293516 0.234870 -2.303090 O -0.397852 4.116152 -2.114350 O -2.278332 3.891823 0.174589 O -1.522757 -0.099962 3.010243 O 0.459899 -2.020003 3.940953 H -3.282114 -2.897835 0.263058 H -1.322650 -4.047238 -0.647273 H -0.041357 -3.376021 -2.743474 H -0.998102 -1.527460 -3.715370 H -3.011885 -0.158102 -2.549951 H -4.544449 -0.998800 -1.022533 H -4.345333 0.527697 1.731540 H 1.760152 -3.900763 0.627585 H 0.329614 1.499529 -3.798489 H 4.544236 0.998819 1.022491 H 3.282018 2.897814 -0.263293 H 1.322590 4.047135 0.647004 H 0.041447 3.375888 2.743386 H 0.998173 1.527474 3.715618 H 3.011893 0.158087 2.550167 H 4.345498 -0.527745 -1.731578 H -1.760178 3.900881 -0.627741 H -0.329629 -1.499543 3.798700 H -4.624263 0.522535 -1.018675 H 0.501459 -1.425938 -3.802369 H -1.199675 -4.036962 0.860665 H -3.578323 2.540594 0.279171 H 0.419998 -3.370347 2.726611 H 2.477779 0.147710 -2.934320 H 4.268465 0.994112 -1.725328 H -1.634370 3.891671 0.880032 H 1.171065 -1.427672 3.701697 H -4.268303 -0.994154 1.725273 H 1.634446 -3.891793 -0.880190 H -1.171073 1.427600 -3.701472 H 3.578376 -2.540620 -0.279247 H -0.420105 3.370488 -2.726763 H -2.477744 -0.147709 2.934539 H 4.624111 -0.522507 1.018672 H 1.199597 4.037113 -0.860942 H -0.501395 1.426008 3.802655 H -1.626934 -0.089753 -1.933186 H 0.064094 -4.899039 -2.672571 H -4.772030 -3.162830 0.401002 H -5.087447 2.636888 0.426007 H 0.466508 -4.896179 2.648140 H 1.205111 0.080489 -2.106603 H 5.087531 -2.636901 -0.425786 H -0.466681 4.896328 -2.648454 H -1.205029 -0.080415 2.106912 H 4.771956 3.162826 -0.400926 H -0.063995 4.898897 2.672320 H 1.626911 0.089715 1.933493 ---------------------------------------------------- Method Anion energy Neutral energy ---------------------------------------------------- HF -1824.7676440908 -1824.7611504013 MP2 -1829.4918183905 -1829.4703759861 BHLYP -1823.2959850947 -1829.2652043858 MBPT2(BHLYP) -1829.6589861228 -1829.6326689807 ==================================================== Isomer: n=24 (4^14 6^4 A, mu_0 = 0.0015 D) Geometry: X3LYP/6-31++G* ---------------------------------------------------- O 4.624541 1.081328 -1.526581 O 2.148147 2.419654 -1.526222 O .172981 4.525387 -1.796543 O .185444 4.974370 .887284 O 2.067385 2.809528 1.331984 O 4.561737 1.547958 1.365323 O 4.399779 -1.870786 -1.384076 O 4.516363 -1.416186 1.502296 O .082503 1.535137 2.829894 O -1.815537 2.925011 1.327110 O -1.957328 2.582115 -1.531802 O .039497 1.086104 -2.783619 O -4.624780 -1.081546 1.525799 O -4.561494 -1.547537 -1.366216 O -2.066909 -2.808649 -1.332698 O -.186429 -4.974425 -.886862 O -.174396 -4.525232 1.796900 O -2.147801 -2.418421 1.525519 O -4.399954 1.870204 1.384493 O -4.516828 1.416547 -1.502218 O -.081028 -1.535174 -2.830063 O 1.815571 -2.926005 -1.326341 O 1.957446 -2.583189 1.532628 O -.038964 -1.086120 2.783900 H 3.734368 2.101349 1.467578 H 1.657153 3.714234 1.306469 H .188155 4.906577 -.124007 H .937879 3.914774 -1.953760 H 3.034818 1.995741 -1.710279 H 4.771472 1.226968 -.558691 H 4.630355 -1.568218 .530686 H -1.206511 2.341143 1.865309 H -.735679 1.534590 -2.347213 H -4.771500 -1.227070 .557859 H -3.733838 -2.100533 -1.468377 H -1.657031 -3.713506 -1.306790 H -.189361 -4.906564 .124427 H -.938929 -3.914026 1.953680 H -3.034689 -1.994886 1.709460 H -4.630892 1.568459 -.530604 H 1.206991 -2.341850 -1.864742 H .736025 -1.535168 2.347725 H 4.532564 .102251 -1.632319 H -.638821 3.976479 -1.946862 H 1.422250 2.266434 1.869461 H 3.523532 -2.348339 -1.469743 H .039789 .510692 2.781648 H -2.872443 2.225366 -1.716656 H -4.498287 .433472 -1.609805 H 1.343444 -3.800322 -1.294665 H -.848952 -1.459185 2.340430 H 4.497708 -.433099 1.609719 H -1.343814 3.799546 1.295330 H .849372 1.459766 -2.340438 H -3.523522 2.347394 1.470363 H -.038415 -.510733 -2.781617 H 2.872407 -2.225981 1.717340 H -4.533055 -.102455 1.631724 H -1.421488 -2.265967 -1.870237 H .637736 -3.976926 1.947545 H 2.074194 2.430477 -.534886 H .201296 5.931662 1.101995 H 5.283185 2.037664 1.813489 H 5.072709 -2.455700 -1.793553 H .078571 1.755237 3.786058 H -1.873960 2.564216 -.541423 H -5.072608 2.455050 1.794539 H -.076555 -1.755103 -3.786263 H 1.874017 -2.565365 .542255 H -5.282693 -2.037763 -1.814226 H -.202913 -5.931718 -1.101523 H -2.073664 -2.429184 .534198 ---------------------------------------------------- Method Anion energy Neutral energy ---------------------------------------------------- HF -1824.7228867825 -1824.7241894549 MP2 -1829.6170032681 -1829.6168843873 BHLYP -1823.3578249398 -1823.3515469171 MBPT2(BHLYP) -1829.7315117433 -1829.7241282707 ==================================================== Isomer: n=24 (4^14 6^4 B, mu_0 = 0.0009 D) Geometry: X3LYP/6-31++G* ---------------------------------------------------- O 4.639658 1.151974 -1.435710 O 2.289170 2.748065 -1.396744 O .317158 4.892544 -1.244869 O .322410 4.821928 1.491568 O 2.202460 2.618388 1.513949 O 4.600061 1.205921 1.482530 O 4.361378 -1.808202 -1.509299 O 4.447948 -1.769574 1.413555 O .110689 .846241 1.859456 O -1.779421 2.820817 1.495213 O -1.888587 3.001790 -1.396394 O .113720 1.620641 -2.893000 O -4.639742 -1.151981 1.435569 O -4.599946 -1.205562 -1.482685 O -2.202389 -2.618130 -1.513945 O -.322644 -4.821949 -1.491629 O -.317405 -4.892579 1.244818 O -2.289221 -2.748008 1.396671 O -4.361287 1.808127 1.509425 O -4.448151 1.769892 -1.413396 O -.110328 -.846357 -1.859278 O 1.779574 -2.821164 -1.495210 O 1.888592 -3.001995 1.396430 O -.113720 -1.620815 2.893036 H 3.811884 1.801010 1.640849 H 1.770714 3.492827 1.697754 H .327904 4.947359 .487051 H 1.073162 4.311513 -1.514048 H 3.138322 2.275678 -1.627259 H 4.754140 1.182109 -.452611 H 4.552113 -1.838251 .430916 H -1.180820 2.057335 1.744034 H -.646431 2.079967 -2.445038 H -4.754210 -1.182038 .452467 H -3.811705 -1.800579 -1.640960 H -1.770768 -3.492617 -1.697806 H -.328146 -4.947334 -.487108 H -1.073360 -4.311471 1.513980 H -3.138409 -2.275672 1.627160 H -4.552269 1.838523 -.430749 H 1.181007 -2.057648 -1.744004 H .646380 -2.080188 2.445038 H 4.474166 .197837 -1.635464 H -.506017 4.407522 -1.506844 H 1.517934 1.936292 1.774353 H 3.480678 -2.265961 -1.643380 H .030578 -.010030 2.404959 H -2.800933 2.664045 -1.619270 H -4.430397 .797843 -1.591502 H 1.243077 -3.634305 -1.685336 H -.926452 -1.969887 2.439355 H 4.430221 -.797517 1.591620 H -1.242966 3.634006 1.685278 H .926423 1.969837 -2.439362 H -3.480513 2.265762 1.643466 H -.030323 .009931 -2.404779 H 2.800845 -2.664056 1.619387 H -4.474170 -.197869 1.635383 H -1.517717 -1.936132 -1.774232 H .505805 -4.407654 1.506843 H 2.209929 2.621378 -.413852 H .367726 5.717604 1.889846 H 5.353333 1.596265 1.971714 H 5.024582 -2.321943 -2.018269 H .117389 .510202 .923881 H -1.807759 2.843374 -.417725 H -5.024324 2.321724 2.018765 H -.116837 -.510356 -.923690 H 1.807845 -2.843678 .417738 H -5.353094 -1.595853 -1.972106 H -.368300 -5.717634 -1.889847 H -2.209921 -2.621259 .413789 ---------------------------------------------------- Method Anion energy Neutral energy ---------------------------------------------------- HF -1824.7057566243 -1824.7070494689 MP2 -1829.5989461263 -1829.5987993796 BHLYP -1823.3436162426 -1823.3281378859 MBPT2(BHLYP) -1829.7198705338 -1829.7071465560 ==================================================== Isomer: n=24 (5^12 6^2 A, mu_0 = 0.3734 D) Geometry: X3LYP/6-31++G* ---------------------------------------------------- O 4.479690 -.699767 -.764806 O 4.194590 1.752666 .786598 O 2.747845 3.550060 -.786791 O .708566 4.470477 .663759 O -1.632919 4.225508 -.827707 O -3.611858 2.774800 .752122 O -4.479044 .586305 -.747436 O -4.225680 -1.607384 .744622 O -2.854945 -3.551653 -.709990 O -.579849 -4.496785 .842094 O 1.728300 -4.178278 -.696078 O 3.508851 -2.820309 .755329 O 2.762688 -.390132 -3.069499 O 1.743654 2.113853 -3.085211 O -1.083299 2.494461 -3.070199 O -2.747555 .369107 -3.045549 O -1.676177 -2.272022 -3.010104 O 1.000402 -2.634606 -3.026006 O -2.556755 -1.015562 3.015982 O -2.154317 1.804915 3.055764 O .349888 2.820019 2.996102 O 2.572437 1.035908 3.081827 O 2.213334 -1.643321 3.045322 O -.436741 -2.690352 3.104272 H 2.108737 -1.138412 -3.047028 H 2.079076 1.156847 -3.066578 H -.106067 2.312199 -3.065295 H -2.081121 1.133548 -3.031423 H -2.007946 -1.334897 -3.017991 H .003968 -2.446324 -3.000740 H -2.368808 -.039483 3.014067 H -1.199563 2.144428 3.013748 H 1.092309 2.159499 3.015114 H 2.389250 .039311 3.045295 H 1.274903 -1.970593 3.062170 H -1.199349 -2.024781 3.044790 H 3.353589 -.513454 -2.281533 H -1.258656 3.098161 -2.302070 H -2.089746 -2.705608 -2.218860 H -3.112955 2.450501 1.545660 H 3.646428 1.506299 1.575323 H 2.828402 -3.346441 .199720 H .892542 -4.327155 -.163404 H -1.379905 -4.217475 .329735 H -3.377536 -2.876420 -.182008 H -4.326281 -.766013 .169456 H -4.193976 1.394578 -.227680 H -2.963510 3.310233 .229348 H -.794106 4.344770 -.289603 H 1.494829 4.121276 .108326 H 3.299851 2.914720 -.242666 H 4.333404 .911478 .282954 H 4.160130 -1.480120 -.220128 H -3.139062 -1.191065 2.231227 H .498245 3.383016 2.191718 H 2.640728 -2.063312 2.253689 H 2.424616 3.038458 -1.573291 H -3.880983 .538366 -1.537748 H -.530374 -3.878323 1.615558 H 1.458913 -3.657366 -1.496621 H 2.116825 2.505623 -3.902410 H -3.270235 .495289 -3.864909 H 1.143077 -3.172252 -3.832900 H -2.528217 2.177677 3.881144 H 3.075141 1.178280 3.910733 H -.590240 -3.188459 3.933913 H 4.185455 -3.471493 1.042806 H 5.401175 -.915546 -1.029624 H .944831 5.388275 .921618 H -1.896206 5.126499 -1.118712 H -5.133601 -1.849326 1.030278 H -3.500317 -4.241671 -.980185 ---------------------------------------------------- Method Anion energy Neutral energy ---------------------------------------------------- HF -1824.7216097689 -1824.7244164957 MP2 -1829.5401699033 -1829.5420529148 BHLYP -1823.3442751210 -1823.3413731433 MBPT2(BHLYP) -1829.7200635029 -1829.7157403538 ==================================================== Isomer: n=24 (5^12 6^2 B, mu_0 = 0.0063 D) Geometry: X3LYP/6-31++G* ---------------------------------------------------- O -.490534 -4.659457 .759120 O -2.718097 -3.766656 -.704248 O -3.986523 -1.904106 .745439 O -4.658774 .490533 -.751422 O -3.765212 2.718153 .713147 O -1.906695 3.989084 -.740274 O .491883 4.660234 .750276 O 2.716774 3.764995 -.717483 O 3.988621 1.904029 .731382 O 4.658629 -.493329 -.760069 O 3.766691 -2.718019 .708823 O 1.903402 -3.988694 -.737894 O -.226779 -2.908107 3.121262 O -1.767590 -.875121 2.098980 O -2.331331 1.754891 3.089570 O .233637 2.913968 3.117072 O 1.773108 .879859 2.093965 O 2.337986 -1.749305 3.087131 O 1.748568 2.330517 -3.092009 O -.880217 1.770323 -2.095935 O -2.912749 .227813 -3.117464 O -1.754833 -2.337958 -3.084380 O .874987 -1.771984 -2.095062 O 2.906836 -.234155 -3.123321 H .706072 -2.549111 3.162426 H -1.233002 -1.588898 2.574558 H -2.152731 .795033 2.906341 H -.699284 2.555446 3.160910 H 1.240011 1.594316 2.570127 H 2.159694 -.789615 2.902738 H .788973 2.152721 -2.906617 H -1.594020 1.235647 -2.571321 H -2.554720 -.705392 -3.159149 H -.795029 -2.159297 -2.900783 H 1.588313 -1.238797 -2.572908 H 2.548093 .698768 -3.165656 H -.245214 -3.538006 2.361177 H -2.831818 2.071599 2.298102 H 1.197840 .609404 1.329103 H -1.560813 3.261479 -1.333816 H -3.380765 -4.436583 -.971341 H 1.556459 -3.261623 -1.331555 H 3.058851 -3.230295 .180994 H 4.348255 -1.292219 -.241292 H 4.276081 1.116507 .203363 H 3.229057 3.058107 -.188426 H 1.290103 4.349111 .230961 H -1.119194 4.277828 -.212997 H -3.059208 3.230025 .182585 H -4.348456 1.290118 -.233720 H -4.275489 -1.117798 .216490 H -3.228821 -3.058971 -.174751 H -.664033 -5.594744 .991524 H 2.067116 2.831695 -2.301724 H -3.540841 .246950 -2.355923 H .606176 -1.196924 -1.329489 H -3.258658 -1.557162 1.338090 H .666325 5.595929 .980410 H 5.594218 -.667177 -.991037 H 4.437287 -3.379626 .976857 H -1.194704 -.605427 1.332058 H .250793 3.541769 2.355238 H 2.837208 -2.067596 2.295513 H -.609415 1.196871 -1.329816 H -2.072407 -2.836517 -2.292061 H 3.537271 -.251488 -2.363678 H 1.117206 -4.277408 -.208614 H -1.290700 -4.349328 .242135 H -5.594915 .663129 -.981135 H -4.435343 3.379924 .981958 H 3.378608 4.434885 -.986703 H 3.262416 1.558737 1.327005 ---------------------------------------------------- Method Anion energy Neutral energy ---------------------------------------------------- HF -1824.6927189027 -1824.6833835665 MP2 -1829.5330000721 -1829.5038745662 BHLYP -1823.3361863269 -1823.2957582522 MBPT2(BHLYP) -1829.7147504066 -1829.6806846453 ==================================================== Isomer: n=24 (5^12 6^2 B, mu_0 = 0.0016 D) Geometry: B3LYP/6-31(1+,3+)G* ---------------------------------------------------- O 4.129436 2.459760 -0.764238 O 2.358367 4.192957 0.710200 O 0.047190 4.540578 -0.764889 O -2.459276 4.128955 0.764640 O -4.193045 2.358375 -0.709803 O -4.541329 0.047361 0.765546 O -4.129597 -2.459445 -0.763518 O -2.357975 -4.192774 0.710298 O -0.047087 -4.540557 -0.765226 O 2.459892 -4.129169 0.763531 O 4.193094 -2.357977 -0.710831 O 4.541093 -0.047110 0.764603 O 2.703580 1.446522 -3.237602 O 0.066556 2.103381 -2.293337 O -2.665963 1.473943 -3.181353 O -2.704447 -1.446407 -3.237252 O -0.067246 -2.103331 -2.293551 O 2.665170 -1.473752 -3.181775 O -1.473378 -2.665679 3.181599 O -2.103746 0.066548 2.293332 O -1.446033 2.703182 3.237854 O 1.474253 2.665134 3.181427 O 2.103723 -0.066997 2.292708 O 1.446987 -2.703830 3.237327 H 2.722599 0.489622 -3.280899 H 0.892079 1.919939 -2.749015 H -1.745157 1.698793 -3.056187 H -2.723481 -0.489510 -3.280593 H -0.892865 -1.919962 -2.749086 H 1.744404 -1.698698 -3.056488 H -1.698459 -1.744935 3.056390 H -1.919994 0.891952 2.749104 H -0.489129 2.722234 3.281049 H 1.699205 1.744401 3.055886 H 1.920336 -0.892504 2.748442 H 0.490092 -2.722970 3.280684 H 3.179830 1.687393 -2.448738 H -3.107655 1.772535 -2.391883 H -0.050386 -1.485903 -1.559526 H -3.801898 0.043478 1.376686 H 2.615763 5.059606 0.995590 H 3.801685 -0.043317 1.375771 H 4.306197 -1.534935 -0.216210 H 3.010079 -3.518918 0.268514 H 0.756422 -4.455836 -0.257596 H -1.534964 -4.305741 0.215594 H -3.519256 -3.009531 -0.268499 H -4.456770 -0.756097 0.257808 H -4.306263 1.535329 -0.215221 H -3.009604 3.518971 0.269452 H -0.756192 4.455897 -0.257051 H 1.535275 4.305900 0.215627 H 4.844437 3.024372 -1.025867 H -1.772108 -3.107505 2.392256 H -1.686991 3.179453 2.449028 H 1.486161 -0.050176 1.558796 H 0.043309 3.801237 -1.376136 H -4.844580 -3.024193 -1.024905 H 3.024427 -4.844448 1.024570 H 5.059662 -2.615403 -0.996440 H 0.049704 1.485885 -1.559371 H -3.180510 -1.687237 -2.448261 H 3.107049 -1.772431 -2.392443 H -1.486417 0.049674 1.559227 H 1.772695 3.107162 2.392090 H 1.687870 -3.180129 2.448497 H 4.456547 0.756419 0.256978 H 3.519320 3.009965 -0.269074 H -3.023705 4.844156 1.026120 H -5.059618 2.616122 -0.995108 H -2.615446 -5.059442 0.995562 H -0.043404 -3.801219 -1.376477 ---------------------------------------------------- Method Anion energy Neutral energy ---------------------------------------------------- HF -1824.7633579934 -1824.7509903284 MP2 -1829.4908311881 -1829.4620757286 BHLYP -1823.2935878290 -1823.2543403342 MBPT2(BHLYP) -1829.6587512484 -1829.6256409040 ==================================================== Isomer: n=24 (5^12 6^2 C, mu_0 = 0.0253 D) Geometry: X3LYP/6-31++G* ---------------------------------------------------- O -2.617011 1.148814 -3.221738 O -2.285381 -1.647654 -3.243462 O .304598 -2.753407 -3.207035 O 2.618529 -1.152011 -3.215216 O 2.286513 1.644840 -3.240590 O -.303318 2.751063 -3.206969 O .374815 -4.460372 -.748588 O -1.950969 -4.098253 .723878 O -3.727067 -2.574959 -.774500 O -4.462090 -.374382 .750571 O -.373040 4.460227 -.750574 O -2.576249 3.725806 .771448 O -4.101675 1.949847 -.726518 O 1.955377 4.104523 .721652 O 4.101606 -1.956413 -.719510 O 4.459825 .373094 .748812 O 3.730586 2.576469 -.775264 O 2.575696 -3.731044 .778486 O 2.749189 .306703 3.203726 O 1.149088 2.621692 3.217674 O -1.647447 2.286947 3.240173 O -2.756398 -.301853 3.210428 O 1.645131 -2.283626 3.243576 O -1.151590 -2.613626 3.218938 H -1.769957 1.676309 -3.278479 H -3.031275 1.405199 -2.365845 H .586136 2.303088 -3.290051 H -.281164 3.223512 -2.343166 H 2.359255 .649256 -3.289076 H 2.714732 1.898016 -2.390750 H 1.771499 -1.679106 -3.276110 H 3.028548 -1.409070 -2.357502 H -.584976 -2.305755 -3.291052 H .282576 -3.224020 -2.342229 H -2.357736 -.652147 -3.294367 H -2.713687 -1.898306 -2.392908 H -3.588153 2.630061 -.199082 H -4.868759 2.422041 -1.117000 H -1.786555 4.038895 .239307 H -2.976616 4.527559 1.172299 H .481408 4.378972 -.233175 H -.344787 5.332911 -1.199343 H 2.635206 3.590225 .194552 H 2.428039 4.871607 1.111523 H 4.042743 1.786927 -.242398 H 4.532573 2.974555 -1.177869 H 4.378332 -.482044 .232569 H 5.330061 .342828 1.202095 H 3.588628 -2.636376 -.191212 H 4.866759 -2.429210 -1.112912 H 1.786617 -4.043503 .244970 H 2.974659 -4.532982 1.180336 H -.479557 -4.377382 -.231219 H .344481 -5.332668 -1.197957 H -2.631455 -3.585878 .195585 H -2.423161 -4.863608 1.117657 H -4.040685 -1.785940 -.241532 H -4.528742 -2.976635 -1.174215 H -4.379145 .479155 .231837 H -5.337002 -.345994 1.195045 H -.652024 2.360397 3.290336 H -1.899025 2.713821 2.389179 H 1.676013 1.774346 3.275342 H 1.406751 3.035440 2.361928 H 2.301942 -.582943 3.289009 H 3.219813 .283518 2.338974 H .649504 -2.355739 3.292904 H 1.897586 -2.713591 2.394402 H -1.680093 -1.767416 3.279189 H -1.407248 -3.024294 2.361108 H -2.307876 .587471 3.292106 H -3.229281 -.280681 2.346821 ---------------------------------------------------- Method Anion energy Neutral energy ---------------------------------------------------- HF -1824.6876637965 -1824.6858583004 MP2 -1829.4905999846 -1829.4855999503 BHLYP -1823.2844569108 -1823.2686601771 MBPT2(BHLYP) -1829.6694429580 -1829.6561385000 ==================================================== Isomer: n=24 (4^14, mu_0 = 0.0000 D) Geometry: X3LYP/6-31++G* ---------------------------------------------------- O 4.417845 .388141 2.755105 O 4.280366 2.580814 1.125638 O 4.269733 -2.284381 1.668401 O 4.380253 -2.620594 -1.047714 O 4.258237 -.325802 -2.801914 O 4.414007 2.189543 -1.732771 O 1.352216 -.409567 -2.738242 O 1.503697 -2.588996 -1.015459 O 1.531055 2.198708 -1.742708 O 1.375503 2.588911 1.007610 O 1.532448 .406349 2.751211 O 1.361830 -2.183814 1.747963 H 4.466184 1.175948 2.122477 H 5.071295 .564537 3.466319 H 4.436545 2.417192 .158279 H 3.326953 2.839485 1.191744 H 4.458722 1.245229 -2.092259 H 5.075488 2.709046 -2.239201 H 4.409989 -1.085380 -2.180052 H 3.303428 -.389385 -3.055603 H 4.442552 -2.465565 -.050233 H 5.024314 -3.330838 -1.259361 H 4.429850 -1.363321 2.004641 H 3.318352 -2.469444 1.869493 H 1.497445 1.136316 2.067110 H 2.473269 .405057 3.064172 H 1.376014 2.385700 .025716 H .473875 2.949129 1.196811 H 1.489144 1.241142 -2.031566 H 2.473949 2.463495 -1.898002 H 1.349791 -1.152228 -2.064651 H .452879 -.429410 -3.149083 H 1.471657 -2.367724 -.039611 H 2.442229 -2.866861 -1.175331 H 1.362791 -1.228187 2.050951 H .460700 -2.526726 1.967695 O -1.352212 .409575 2.738234 O -1.503697 2.589004 1.015452 O -1.531057 -2.198699 1.742701 O -1.375501 -2.588907 -1.007616 O -1.532447 -.406345 -2.751217 O -1.361836 2.183818 -1.747970 O -4.417845 -.388154 -2.755103 O -4.280363 -2.580824 -1.125632 O -4.269742 2.284365 -1.668391 O -4.380254 2.620591 1.047722 O -4.258230 .325802 2.801925 O -4.414007 -2.189539 1.732775 H -1.349788 1.152236 2.064643 H -.452874 .429418 3.149074 H -1.471659 2.367732 .039605 H -2.442229 2.866866 1.175328 H -1.362795 1.228192 -2.050957 H -.460707 2.526733 -1.967703 H -1.497442 -1.136312 -2.067116 H -2.473269 -.405058 -3.064178 H -1.376012 -2.385694 -.025722 H -.473873 -2.949124 -1.196815 H -1.489144 -1.241133 2.031558 H -2.473951 -2.463486 1.897998 H -4.409987 1.085381 2.180064 H -3.303419 .389387 3.055607 H -4.442556 2.465556 .050243 H -5.024317 3.330834 1.259368 H -4.429854 1.363304 -2.004632 H -3.318365 2.469435 -1.869489 H -4.466182 -1.175960 -2.122476 H -5.071296 -.564550 -3.466315 H -4.436540 -2.417197 -.158275 H -3.326950 -2.839491 -1.191740 H -4.458720 -1.245226 2.092266 H -5.075485 -2.709044 2.239207 ---------------------------------------------------- Method Anion energy Neutral energy ---------------------------------------------------- HF -1824.7317983350 -1824.7346320798 MP2 -1829.5631612693 -1829.5652413261 BHLYP -1823.3752590326 -1823.3735061734 MBPT2(BHLYP) -1829.7487065053 -1829.7435302642 ====================================================