%chk=/home/msegado/NB10/metastable_water/NB10_opt_EHFH.chk
%mem=24gb
%nprocshared=24
#p rpbe1pbe/sdd nosymm 5d 7f Opt=(cartesian) cphf=(conver=9) SCF=(MaxCycle=150) SCRF=(PCM) freq=raman 

Test for opt

-6 1
 Nb                 0.43881600   -0.00326400   -1.75669500
 Nb                 0.41825000    3.40286300   -1.67834600
 Nb                 2.34025400    1.66607700    0.58491300
 O                 -0.01636900    1.44233800    0.01170100
 O                 -0.01212100    4.34145900   -0.00296900
 O                 -1.59163000   -0.02968300   -1.73906800
 O                 -1.51973100    2.90879100   -1.85349100
 O                  4.06350200    1.68723300    1.02382200
 O                  2.20543900   -0.03763400   -0.75910600
 O                  2.19621300    2.90210700   -0.89525000
 O                  0.66886400    1.62175800   -2.66415100
 O                  0.73409200    4.66811500   -2.88704200
 Nb                -0.44700800    0.06459300    1.65287100
 O                 -0.00943300   -1.27389700   -0.02762300
 Nb                -2.35965100    1.66941700   -0.62987800
 Nb                -0.43943900    3.38725100    1.65560700
 O                  1.57474000   -0.00997800    1.68055500
 O                 -2.22117700   -0.00878400    0.69735100
 O                  1.49752900    2.88949800    1.83070100
 O                 -2.21690500    2.88824600    0.87181700
 O                 -4.08358300    1.69398700   -1.06575200
 O                 -0.70427800    1.59020700    2.69336200
 O                 -0.73579300   -1.42567000    2.75693900
 Nb                -0.54293300   -3.31218400    1.97634900
 Nb                 0.36169700   -4.13123900   -1.39978000
 O                 -0.13410100   -4.47265900    0.43775100
 O                  1.39514000   -2.83922700    1.92356700
 Nb                 2.20557700   -1.74587700    0.54452100
 Nb                -2.21271663   -1.95759478   -0.62008697
 O                 -1.32375800   -3.12467300   -1.67915800
 O                  1.95326500   -3.13901400   -0.82495200
 O                  3.94066400   -1.82164500    0.91683000
 O                 -4.04910633   -1.50092682   -1.26748736
 O                 -2.19908600   -2.83042300    0.99213700
 O                 -0.91632700   -4.40460300    3.32497700
 O                 -0.75428800    4.65068900    2.86577200
 O                  0.60609400   -5.80540300   -1.95607500
 O                  0.82688800   -3.50625200   -3.43305900
 H                  1.30484900   -4.01397900   -4.10415700
 O                  0.78489600   -1.16661500   -3.10217700
 H                  0.85882600   -2.41220500   -3.45934400
 O                 -3.06085955   -3.76783746   -0.68070909
 H                 -3.96526641   -3.68770465   -0.99252148
 H                 -4.35668360   -0.58061781   -1.50920526

