%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization CONF180 water 0 1 Cl 0.1710437162 1.9633966451 3.1451394317 F -0.7504595095 -0.7629302126 4.0253818149 F 0.9208895196 -0.9325121485 2.6912127538 F -1.0350412996 -1.5569711504 2.0466690436 O 0.9764774215 1.5218110410 -0.2846666067 O 1.6590900337 3.6079434204 -0.6510113752 O 0.1257960184 -3.3947679737 -1.0464363395 N 2.8423538673 1.4510983926 -3.1206320226 C -1.8333074665 2.7480473259 -0.7342277482 C -1.6271562387 2.4115339109 0.7010974504 C -0.5898410580 3.2605680238 -0.0128194153 C -1.7387881058 1.6785137074 -1.7944909141 C -2.8523235419 3.8120765386 -1.0625448249 C -1.3685448691 1.0322453119 1.1657221132 C 0.7792243999 2.8393874712 -0.3440653603 C -0.6419727561 0.7448379435 2.2352080761 C 2.2601494205 1.0140545094 -0.6052262512 C -0.3805130090 -0.6330309458 2.7475204522 C 2.2383045154 -0.4740505020 -0.3575481301 C 2.5696459111 1.2796405348 -2.0158941572 C 1.1659433409 -1.2202365191 -0.8350273917 C 3.2786955533 -1.0786408151 0.3255128751 C 1.1398462129 -2.5883896876 -0.6173180606 C 3.2403078775 -2.4533511273 0.5322845124 C 2.1798729098 -3.2106807805 0.0693238438 C -0.9300641368 -2.8168598874 -1.7246181170 C -0.8000882041 -2.4991025444 -3.0682419454 C -2.1131031852 -2.5818728217 -1.0427547215 C -1.8745108309 -1.9251400402 -3.7331310380 C -3.1835578123 -2.0131679679 -1.7207249414 C -3.0652486350 -1.6777044027 -3.0623395715 H -2.2064199564 2.9928280664 1.4144402594 H -0.6181020784 4.3154636137 0.2316504290 H -1.0939254405 0.8418588231 -1.5370814296 H -2.7332869745 1.2696900900 -1.9790419967 H -1.3780395446 2.1018492659 -2.7331383432 H -2.9135547612 4.5714969280 -0.2826318289 H -2.6015700916 4.3120520314 -1.9992410956 H -3.8420074871 3.3669643415 -1.1767773574 H -1.8297598485 0.2167768940 0.6195183303 H 3.0366857624 1.4878693697 0.0030385310 H 0.3662906640 -0.7315994524 -1.3745345339 H 4.1070550704 -0.4899570393 0.6977475646 H 4.0451203431 -2.9393509337 1.0669831859 H 2.1518607216 -4.2797607936 0.2378458427 H 0.1306167385 -2.6910942766 -3.5869780311 H -2.2036200694 -2.8507850371 0.0011141435 H -1.7779974640 -1.6713478785 -4.7803348404 H -4.1104284332 -1.8287264429 -1.1937342738 H -3.8990870226 -1.2282622096 -3.5849111893 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction CONF180 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) Electronic spectrum CONF180 water 0 1 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point CONF180 water 0 1