water21 O 4.44543922 -5.56032425 0.99518516 H 3.57351238 -5.40385346 -0.64291973 H 3.29092954 -6.18311954 2.31520973 O 0.33824165 -1.24543730 4.91023712 H 0.33367856 -0.79069251 3.07150443 H -1.11093065 -0.42546116 5.75547290 O -2.62951129 -5.86466819 -3.77942780 H -2.75122633 -7.53984481 -4.53188573 H -0.80764738 -5.23481882 -3.62851525 O 2.89109611 4.40459680 -0.99185239 H 1.84364913 5.43308852 -2.14832582 H 3.25581780 5.25359196 0.64547880 O 1.67652151 -3.68821408 -3.07194487 H 1.21046596 -2.25459166 -1.92286307 H 2.65449294 -3.03710111 -4.53957450 O 3.08280628 5.99460536 3.86095847 H 3.69686381 7.51477628 4.69205496 H 1.19029710 5.74448646 4.05576937 O -1.73405692 5.08068575 3.77654795 H -2.65410908 3.78749796 4.75060536 H -2.70527514 5.65920466 2.30458190 O -0.44550350 1.59670437 -6.27631366 H -2.00776851 0.61540011 -6.08217735 H -0.59482492 3.34062431 -5.64501663 O 5.00420058 1.16778922 4.77878070 H 3.48538403 0.28817119 5.39980324 H 4.67868888 2.99591151 4.60704434 O -6.62689428 -1.97030897 2.92795543 H -8.35351456 -2.54741325 3.20041909 H -5.43214464 -3.44645500 2.42990516 O -4.81996661 -1.58964284 -5.37905062 H -4.14733356 -3.30764304 -4.92694502 H -6.04285606 -1.66878291 -6.75162218 O 6.23300895 0.85541764 -2.63440195 H 5.79462375 0.19088164 -4.31638179 H 5.24940437 2.39304737 -2.22421595 O -4.20618513 1.06989342 6.21911920 H -5.29222212 -0.02684193 5.12070713 H -4.92272253 1.31020730 7.89623489 O 0.12198712 0.18110991 -0.03953372 H 1.20858605 1.70319685 -0.34745324 H -1.67559703 0.56134531 -0.38729315 O -3.58420306 -5.36343553 1.46638964 H -3.40022798 -5.73750735 -0.34631034 H -2.16069474 -5.99374797 2.50167178 O -0.79877547 6.46511146 -4.04355059 H -0.69281648 7.94981203 -5.12476514 H -2.27934499 6.53069881 -2.86828146 O -4.61598600 5.92605040 -0.73235131 H -6.11936832 6.97974163 -0.61161365 H -5.02965817 4.06162920 -0.87241452 O 0.55236711 -6.21555371 4.52223662 H 0.64988814 -7.35022611 5.96671589 H 0.57324104 -4.37484001 5.01708902 O 3.73451655 -0.90935996 -6.88023260 H 4.39964063 -1.24496062 -8.55956652 H 2.17188504 0.19802400 -6.88973387 O -5.12649886 1.02067717 -0.99707082 H -5.91415279 0.04446459 0.40631128 H -5.26452063 0.13093505 -2.65117815 O 7.04552546 -1.53415365 1.38716027 H 6.48350850 -0.40256851 2.87375307 H 6.23363191 -3.30169218 1.37136790 H 6.97812329 -0.62237074 -0.35174743 *ACES2(CALC=CCSD,BASIS=6-31G** REF=RHF,UNITS=BOHR dropmo = 1-21 COORDINATES=CARTESIAN MULT=1,CHARGE=1 SYMMETRY=NONE) *SIP MAXMEM=900 TIMERS = YES SIP_MX_SEGSIZE = 35 SIP_MX_OCC_SEGSIZE = 21 SIP_MX_VIRT_SEGSIZE = 24 SIAL_PROGRAM = scf_rhf_new.sio SIAL_PROGRAM = tran_rhf_ao_sv1.sio SIAL_PROGRAM = ccsd_rhf_ao_sv1_diis5.sio