%chk=000068224.chk %nprocshared=4 %mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 000068224 0 1 S 1.661800 1.921400 -1.9999999E-04 S -1.661800 1.921300 3.0000001E-04 O 1.024800 -1.884000 -3.9999999E-04 O -1.024800 -1.884000 3.9999999E-04 C 0.6671000 0.5023000 -3.0000001E-04 C -0.6671000 0.5023000 3.0000001E-04 C 2.901900 -0.4286000 -6.9999998E-04 C -2.901900 -0.4286000 6.9999998E-04 C 3.141600 0.9443000 -3.9999999E-04 C -3.141500 0.9443000 3.9999999E-04 C 1.469200 -0.7507000 -6.9999998E-04 C -1.469200 -0.7507000 6.9999998E-04 C 3.934400 -1.354900 0.000000 C -3.934300 -1.354900 0.000000 C 4.444200 1.422400 1.9999999E-04 C -4.444100 1.422400 -1.9999999E-04 C 5.244600 -0.8758000 3.0000001E-04 C -5.244600 -0.8758000 -3.0000001E-04 C 5.498100 0.5037000 6.0000003E-04 C -5.498100 0.5037000 -5.0000002E-04 H 3.741400 -2.422200 0.000000 H -3.741400 -2.422200 0.000000 H 4.654500 2.487400 5.0000002E-04 H -4.654400 2.487400 -6.0000003E-04 H 6.076000 -1.575400 6.0000003E-04 H -6.076000 -1.575400 -6.0000003E-04 H 6.524300 0.8611000 1.1000000E-03 H -6.524300 0.8611000 -8.9999998E-04 %chk=000068224-Freq.chk %nprocshared=4 %mem=3GB #p freq=noraman PBEPBE/SDD 000068224 0 1 S 1.572226 1.743993 -0.000034 S -1.572194 1.743995 0.000034 O 1.391386 -2.252384 -0.000177 O -1.391360 -2.252382 0.000156 C 0.691412 0.127676 -0.000052 C -0.691384 0.127678 0.000038 C 3.078720 -0.505306 0.000039 C -3.078691 -0.505304 -0.000035 C 3.200460 0.899759 0.000108 C -3.200431 0.899761 -0.000090 C 1.681781 -1.025657 -0.000240 C -1.681753 -1.025656 0.000212 C 4.237440 -1.313318 0.000148 C -4.237414 -1.313313 -0.000131 C 4.451498 1.538421 0.000276 C -4.451468 1.538425 -0.000234 C 5.505649 -0.695519 0.000320 C -5.505621 -0.695514 -0.000279 C 5.608496 0.719828 0.000381 C -5.608467 0.719834 -0.000329 H 4.118914 -2.402314 0.000080 H -4.118886 -2.402310 -0.000073 H 4.539350 2.629276 0.000335 H -4.539318 2.629280 -0.000275 H 6.413942 -1.306369 0.000401 H -6.413915 -1.306363 -0.000350 H 6.596668 1.192838 0.000519 H -6.596639 1.192845 -0.000449