%NProcShared=8
%mem=24gb
%chk=Sys2_I1.chk
#p opt=maxcyc=300 rm062x/def2tzvp scrf=(solvent=1,4-dioxane,read,smd) pop=(nbo,savenbos) int=grid=ultrafine scf=(save,xqc) temperature=373.15 empiricaldispersion=gd3

ProjSta - I1 - CAT2Phenylazide - Dioxane - MauroFianchini - 27/3/2016

0 1
 N                 -0.92184400   -1.92287700   -0.41316700
 P                  1.50030000   -0.83278500   -0.54952000
 C                  0.68475500    0.62767800   -1.23557400
 C                  0.92084300    1.88789800   -0.68034600
 C                 -0.09648900    0.49556300   -2.38546000
 C                  0.38805600    3.01934100   -1.28896800
 H                  1.51797300    1.98400500    0.22334500
 C                 -0.63153800    1.63153900   -2.98565400
 C                 -0.38298800    2.89012200   -2.44200000
 H                  0.56221400    3.99850000   -0.85571300
 H                 -1.24441200    1.53201600   -3.87541200
 H                 -0.80508300    3.77444000   -2.90913900
 C                  3.26584600   -0.64064700   -0.83088300
 C                  3.93262400   -0.39555000    0.37925900
 C                  3.94618400   -0.69915800   -2.03917000
 C                  5.31117100   -0.20049900    0.37103500
 C                  5.32737500   -0.50607600   -2.03783600
 C                  5.99847800   -0.25652900   -0.84052900
 H                  5.85096800   -0.01300200    1.29398900
 H                  5.88137300   -0.55253500   -2.96912000
 H                  7.07327200   -0.10704900   -0.85069700
 C                  1.68142600   -0.64277400    1.23855300
 C                  0.70326700   -0.69880100    2.22333200
 C                  3.03167100   -0.39701700    1.55590600
 C                  1.08044200   -0.49096800    3.55113300
 H                 -0.32879000   -0.90078700    1.96113300
 C                  3.39369700   -0.19127400    2.88366400
 C                  2.41267900   -0.23771800    3.87406600
 H                  0.32916200   -0.53286800    4.33268600
 H                  4.42809700    0.00154400    3.15075500
 H                  2.69416400   -0.07905600    4.91017700
 N                 -0.17962500   -2.63533100   -1.14829400
 N                  1.07829800   -2.25785200   -1.27954300
 H                 -0.28387400   -0.49182300   -2.79799400
 H                  3.41001300   -0.90062400   -2.96163600
 C                 -2.24372100   -2.41833300   -0.31682400
 C                 -3.29759300   -1.50773900   -0.20177700
 C                 -2.55239200   -3.78292800   -0.29319600
 O                 -3.04646900   -0.13886300   -0.28671600
 C                 -4.61384600   -1.92366300   -0.08010800
 H                 -1.73755400   -4.49437300   -0.36539600
 C                 -3.86999700   -4.21054900   -0.17353200
 C                 -2.58114700    0.46082400    0.83031300
 H                 -5.39301400   -1.17275900   -0.00189300
 C                 -4.90526700   -3.28455700   -0.06699000
 H                 -4.08748900   -5.27334100   -0.15525000
 O                 -2.37077100   -0.12899000    1.85878800
 C                 -2.39972500    1.92772100    0.65471400
 H                 -5.93309100   -3.61622200    0.03091800
 C                 -1.65538400    2.60972900    1.62098100
 C                 -2.99607800    2.62248300   -0.39785400
 C                 -1.50998300    3.98848300    1.53358600
 H                 -1.20236700    2.04271400    2.42850400
 C                 -2.86526400    4.00673800   -0.46820700
 H                 -3.56244400    2.07971800   -1.14645500
 C                 -2.12394200    4.68789900    0.49382400
 H                 -0.92905600    4.52090400    2.27943500
 H                 -3.34026400    4.55297700   -1.27667700
 H                 -2.02313900    5.76721200    0.43494400

tabs=373.15
Eps=2.07913
EpsInf=1.92280
surfacetensionatinterface=32.13
alpha=1.2

--Link1--
%NProcShared=8
%mem=24gb
%chk=sta1_m1I1_H22C31N3O2P_m062xdef2tzvp_373diosmd.chk
#p freq=noraman rm062x/def2tzvp scrf=(solvent=1,4-dioxane,read,smd) pop=(nbo,savenbos) int=grid=ultrafine scf=(save,xqc) temperature=373.15 empiricaldispersion=gd3 guess=(read,save) geom=check

ProjSta - I1 - CAT2Phenylazide - Dioxane - MauroFianchini - 27/3/2016

0 1

tabs=373.15
Eps=2.07913
EpsInf=1.92280
surfacetensionatinterface=32.13
alpha=1.2


