# Coordinates from ORCA-job cis-cyclocarbonate_BP86-D3BJ_def2-SVP

! RKS BP86 D3BJ def2-TZVP def2/J RI SlowConv TightSCF Grid6 TightOpt Freq

%scf
  MaxIter  500
  end

%maxcore 1900

%pal
  nprocs 8
  end

%cpcm
  SMD True
  SMDsolvent "DIBUTYLETHER"
  end

%freq Temp 393.15
  end
  
* xyz 0 1
  O   0.60379836351915      0.21529762433019     -3.71720310929675
  C   0.60788460292997     -0.47154875284983     -2.72646994844311
  O   1.68829598948256     -0.66282515406601     -1.92455863260124
  O   -0.46637135599758     -1.16461983528050     -2.26426610866978
  C   -0.16707347640051     -1.76268204441119     -0.97648538802774
  C   1.37948400131652     -1.62228131552822     -0.87918680262003
  H   -0.47869118528789     -2.82377494813727     -1.02847880185126
  H   1.88693667053117     -2.57328313218455     -1.14272220875174
  C   1.85124543269380     -1.10809820030410      0.47314060807942
  H   1.60165379361419     -1.89878196784290      1.21262915416423
  H   2.95711316100955     -1.02818728565332      0.47453405331870
  C   1.20059030079783      0.23472034229765      0.86796509449881
  H   1.78542067819348      1.07003451917147      0.43366309471755
  H   1.27509342104349      0.34733455680484      1.96894381015832
  H   -0.87648592891468      0.89227056860879      1.17268774539201
  C   -0.27899069047228      0.34943283043619      0.41306244938812
  H   -0.34951452023017      0.96347058459629     -0.51038764366164
  H   -1.97529630189193     -0.92613134990134     -0.15447842954861
  C   -0.90931390490748     -1.02184058213231      0.13654255776235
  H   -0.88818407002921     -1.65530453895387      1.04915690399242
*