%chk=NB10_Cs_conf1_b2h_f_sf80.chk
%mem=24gb
%nprocshared=24
#p rpbe1pbe/sdd nosymm 5d 7f freq=raman SCF=(MaxCycle=150) SCRF=(PCM,read) 

Test for opt

0 1
 Nb                 0.52973600   -0.04792800   -1.62905500
 Nb                 0.30477400    3.31414000   -1.75862100
 Nb                 2.27014600    1.86673900    0.65433000
 O                 -0.05255200    1.33903500   -0.04691900
 O                 -0.29793500    4.23804900   -0.13017500
 O                 -1.49456000   -0.25141800   -1.77983300
 O                 -1.58691800    2.67981600   -1.96326500
 O                  3.95587600    2.03453100    1.16091200
 O                  2.31910200    0.15705800   -0.65350700
 O                  2.09252000    2.98158700   -0.91719000
 O                  0.75575700    1.47895900   -2.68421200
 O                  0.53325900    4.56170700   -2.98438000
 Nb                -0.44024200   -0.03534300    1.60973800
 O                  0.18415100   -1.37915000    0.03099000
 Nb                -2.39055900    1.40970400   -0.75150000
 Nb                -0.69580500    3.31993100    1.56967600
 O                  1.60156400    0.16019400    1.77148700
 O                 -2.17169600   -0.21155300    0.63377600
 O                  1.26303700    2.99668700    1.85619500
 O                 -2.37574400    2.68490900    0.70243200
 O                 -4.11734100    1.42005400   -1.19734800
 O                 -0.81575200    1.49868300    2.61609100
 O                 -0.62863300   -1.53781300    2.70284900
 Nb                -0.14939900   -3.33850500    1.73299300
 Nb                 0.85025200   -3.34283800   -1.59349600
 O                  0.41754900   -4.26538500    0.09570800
 O                  1.73095400   -2.74015500    1.94210800
 Nb                 2.57540700   -1.45810800    0.74720100
 Nb                -2.29969300   -2.04007000   -0.72183300
 O                 -1.07987700   -2.94948300   -1.89899000
 O                  2.52686300   -2.73197100   -0.71536000
 O                  4.27232700   -1.54455000    1.23156700
 O                  0.99666300   -1.52854500   -2.66076500
 O                  1.32239100   -4.60464100   -2.73363600
 O                 -4.10734500   -1.24936200   -0.91750600
 O                 -1.95313300   -2.96223400    0.89549800
 O                 -0.38591800   -4.58996500    2.95278100
 O                 -1.18770100    4.56912700    2.71374600
 Cs                -1.46771300   -1.66290800   -4.72266800
 Cs                -3.84131600   -1.63258900    3.00951000
 Cs                 1.64330200    1.71531700    4.65267800
 Cs                 3.98263500    1.58430500   -2.99024500
 Cs                 3.36230200   -5.29909900    1.00941800
 Cs                -3.29927700    5.19765200   -1.02839300
 O                 -3.49488600   -3.52608800   -1.30514700
 H                 -4.43599000   -3.25699800   -1.32423800
 H                 -4.37383500   -0.29823600   -0.92135200

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






