%chk=NB10_Cs_C2_CDOWN_freq.chk
%mem=24gb
%nprocshared=24
#p rpbe1pbe/sdd nosymm 5d 7f SCF=(MaxCycle=150) SCRF=(PCM,read) freq=raman

Test for opt

0 1
 Nb                 1.05216700    0.05930200   -1.73161400
 Nb                 1.04662400    3.54895000   -2.00370200
 Nb                 2.39780000    1.60436900    0.99475700
 O                  0.28124700    1.30084100   -0.13463700
 O                  0.20562800    4.22955400   -0.29552200
 O                 -0.92003100   -0.00218400   -2.20133800
 O                 -0.88825700    2.83242600   -2.24840700
 O                  4.01132900    1.69784400    1.71751600
 O                  2.59605900    0.00216900   -0.42978700
 O                  2.64547300    2.80621500   -0.61835100
 O                  1.44042300    1.63144500   -2.67837800
 O                  0.88158000    4.29937800   -3.61128000
 Nb                -0.52147600   -0.04369300    1.33843600
 O                  0.31261300   -1.38628000   -0.21261200
 Nb                -1.97353700    1.64091400   -1.28238300
 Nb                -0.54604100    3.34265000    1.25312000
 O                  1.49728400   -0.05875800    1.85144500
 O                 -2.04439400   -0.07332000    0.04271600
 O                  1.35870000    2.92793100    1.87389400
 O                 -2.16219400    2.80782000    0.24781500
 O                 -3.53563200    1.61661700   -2.13792000
 O                 -0.91599900    1.50639200    2.28160700
 O                 -0.87480000   -1.62592100    2.29152900
 Nb                -0.42410800   -3.40721800    1.28949500
 Nb                 1.11533100   -3.33501600   -1.83613000
 O                  0.33518200   -4.29738600   -0.30113800
 O                  1.42890900   -2.91700600    1.87611500
 Nb                 2.50721700   -1.70793300    0.81985500
 Nb                -1.87561000   -1.70607300   -1.32869100
 O                 -0.77849100   -2.91576300   -2.35744200
 O                  2.68929000   -2.88311800   -0.68481600
 O                  4.06389100   -1.66588900    1.68098100
 O                  1.51148000   -1.47579600   -2.69140500
 O                  1.61666800   -4.59433500   -2.96972200
 O                 -3.47040600   -1.79376600   -2.10485300
 O                 -1.99993200   -2.96146400    0.14153800
 O                 -0.97308700   -4.71040800    2.35022400
 O                 -1.01144400    4.67332500    2.32512400
 Cs                -5.74982100   -0.15648900   -2.97862700
 Cs                -0.61672000    2.11043400   -5.16812100
 Cs                 2.23831200    6.02309800    1.09891600
 Cs                 1.43515900   -1.55335500    4.62249600
 Cs                 6.46209500    0.02873200    2.06246100
 Cs                -2.17618800   -5.67176500   -1.58948600
 O                  2.51223000    4.98586600   -1.71953400
 H                  3.43733400    3.33132100   -0.84293000
 H                  2.60456100    5.61723200   -2.45686800

modifysph

39 2.87 1.1
40 2.87 1.1
41 2.87 1.1
42 2.87 1.1
43 2.87 1.1
44 2.87 1.1


