%chk=NB10_CS_CONF2R_FCLOSE_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                 1.25708300    0.15099700   -1.68238900
 Nb                 1.26963100    3.49117200   -1.53705100
 Nb                 2.42371200    1.64814100    1.17127300
 O                  0.30119200    1.41728500   -0.19693500
 O                  0.41107400    4.36400900    0.01410500
 O                 -0.71246400    0.22522400   -2.36901000
 O                 -0.47900600    3.04368400   -2.27109300
 O                  3.93640500    1.67679300    2.09664400
 O                  2.66847700    0.06650600   -0.26417600
 O                  2.70901700    2.92340100   -0.24932100
 O                  1.79359400    1.70879900   -2.55092400
 O                  1.94831800    4.80956100   -2.50385300
 Nb                -0.59998000    0.00037700    1.19904600
 O                  0.34251000   -1.30418700   -0.31924600
 Nb                -1.84419200    1.81972300   -1.48747900
 Nb                -0.55773700    3.36415800    1.39597200
 O                  1.34411900   -0.05362700    1.86485600
 O                 -1.98074700    0.02896100   -0.21507100
 O                  1.24818500    2.86505700    2.10571700
 O                 -1.97501400    2.94253300    0.02398300
 O                 -3.75929500    1.28811300   -1.52318900
 O                 -1.09301300    1.50926600    2.17978200
 O                 -1.08664700   -1.59108700    2.06273800
 Nb                -0.57853700   -3.34796800    1.03226800
 Nb                 1.28468100   -3.23176700   -1.91121700
 O                  0.31531700   -4.20974000   -0.49933000
 O                  1.21956000   -2.91022700    1.81797000
 Nb                 2.42125900   -1.68707600    0.93340400
 Nb                -1.69732600   -1.53671000   -1.67410000
 O                 -0.54727900   -2.76141500   -2.60881300
 O                  2.72726500   -2.80818400   -0.60183600
 O                  3.88209100   -1.70032500    1.94446000
 O                  1.73808200   -1.34293800   -2.68714300
 O                  1.89532200   -4.45485800   -3.02906500
 O                 -3.24546500   -1.63055100   -2.52758300
 O                 -2.02868900   -2.80230900   -0.22710700
 O                 -1.25280300   -4.67206600    1.98770600
 O                 -1.18849200    4.59507500    2.49297600
 O                 -2.70414000    2.64754700   -3.14051000
 H                 -2.17472700    3.40418000   -3.46440200
 H                 -4.25551700    1.71365700   -2.25159200
 Cs                -4.93942800   -0.89253700    0.16330800
 Cs                -2.15093100   -5.43962400   -2.08443900
 Cs                -0.10414500    1.56254600   -5.14355400
 Cs                 2.85873500    5.58292300    1.56594900
 Cs                 6.23188600   -0.09620100    2.76741500
 Cs                 0.90576800   -1.67025500    4.61303100

modifysph

42 2.87 1.1
43 2.87 1.1
44 2.87 1.1
45 2.87 1.1
46 2.87 1.1
47 2.87 1.1


