# LR-CCSD excited state calculation for msv thymine + 6w 
export OMP_NUM_THREADS=12
export MKL_NUM_THREADS=12
basis=6-31++G**
#basis=aug-cc-pVTZ
calc=ccsd
#nsing=11
#nstate=2
nsing=2
#ntrip=2
mem=64GB
#redcost_exc=on
#qmmm=amber
pcm=water
molden=on
verbosity=3
tprint=0.1
theodore=on
#dens=6
rest=1

geom=xyz
33

N 1.45442500000000 0.00000000000000 -0.8392460000000
C 0.31011500000000 -0.0000000000000 -1.5886860000000
O 0.30968500000000 0.00000000000000 -2.8166259999999
N -0.8413650000000 -0.0000000000000 -0.8403659999999
C -0.9380650000000 0.00000000000000 0.54942400000000
O -2.0500550000000 -0.0000000000000 1.08029400000000
C 0.32346500000000 -0.0000000000000 1.26182400000000
C 0.31216500000000 -0.0000000000000 2.75740400000000
C 1.45780500000000 0.00000000000000 0.53049400000000
H -1.7108950000000 -0.0000000000000 -1.3595860000000
H -0.2068650000000 0.87763000000000 3.14849399999999
H -0.2068650000000 -0.8776300000000 3.14849399999999
H 1.32834500000000 -0.0000000000000 3.14895399999999
H 2.43823500000000 0.00000000000000 0.98280400000000
H 2.32804499999999 0.00000000000000 -1.3460060000000
O -3.3953859999999 -0.4256690000000 3.50376900000000
H -3.0278710000000 -0.0575980000000 2.66865199999999
H -3.8552249999999 -1.2324150000000 3.27445400000000
O 1.36427600000000 0.39200500000000 -5.5509120000000
H 1.62514800000000 1.35171800000000 -5.5358590000000
H 1.32743300000000 0.16097900000000 -4.5998330000000
O -4.0517139999999 2.28159100000000 1.12952600000000
H -4.7853669999999 1.95336899999999 1.60494900000000
H -3.5673930000000 1.51130300000000 0.87441000000000
O 0.43292800000000 -2.5793200000000 -4.3236400000000
H -0.4573630000000 -2.9136750000000 -4.1951330000000
H 0.63652299999999 -1.8798379999999 -3.6858800000000
O -3.2107749999999 -0.0771700000000 -2.1858650000000
H -3.8937230000000 0.55108200000000 -2.2471610000000
H -2.9978389999999 -0.2865250000000 -3.1029840000000
O 4.23721399999999 0.53579800000000 -1.4846990000000
H 4.45358300000000 1.36165900000000 -1.0172810000000
H 4.10617199999999 0.77514500000000 -2.4202180000000




