%NProcShared=12
%mem=24gb
%chk=Sys1_I2.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 geom=connectivity nosymm

ProjSta - I2 - CAT1Methylazide - Dioxane - MauroFianchini - 23/4/2016

0 1
 N                 -0.26028000    1.08024100   -1.06281000
 P                 -0.78436100   -0.49201000   -0.47343100
 C                  0.31946100   -1.60831700    0.46982900
 C                  0.58605000   -1.42018200    1.82945800
 C                  0.92313000   -2.68292600   -0.20153900
 C                  1.45705700   -2.27594500    2.50027000
 H                  0.13282600   -0.59914400    2.36939900
 C                  1.77821500   -3.54462700    0.47682200
 C                  2.05455600   -3.33706200    1.82694500
 H                  1.66401000   -2.10857200    3.55212000
 H                  2.23390000   -4.37476200   -0.05284200
 H                  2.73024700   -4.00436700    2.35256800
 C                 -2.18130000   -1.43287300   -1.16017400
 C                 -3.35168300   -1.26914700   -0.40335600
 C                 -2.16218300   -2.25505800   -2.28332800
 C                 -4.51121200   -1.94551400   -0.77433400
 C                 -3.32785300   -2.92840800   -2.64837200
 C                 -4.49110300   -2.77286300   -1.89568000
 H                 -5.42543400   -1.83288200   -0.19981600
 H                 -3.32949400   -3.57110100   -3.52224900
 H                 -5.39421900   -3.29955800   -2.18726900
 C                 -1.89177800    0.17206200    0.85883600
 C                 -1.60359900    1.09481800    1.86386400
 C                 -3.19028000   -0.34542300    0.74006700
 C                 -2.60619300    1.48003600    2.75398800
 H                 -0.60768200    1.52272400    1.94973700
 C                 -4.19053000    0.03856900    1.63212600
 C                 -3.89114300    0.95077300    2.63985700
 H                 -2.38384500    2.19953200    3.53520500
 H                 -5.19607400   -0.36125300    1.54224300
 H                 -4.66536200    1.25585000    3.33659400
 N                  0.50893100    0.55925000   -2.13319100
 N                  0.32762600   -0.65147000   -2.07482800
 H                  0.72776400   -2.83997000   -1.25587000
 H                 -1.25457300   -2.36096000   -2.86746200
 C                 -0.22338400    2.43721600   -0.68117000
 C                  1.00326900    3.03018500   -0.35684300
 C                 -1.37915400    3.21492200   -0.63236400
 O                  2.14881800    2.25252600   -0.42788200
 C                  1.08973800    4.36808500   -0.01221100
 H                 -2.32677000    2.74959500   -0.88523300
 C                 -1.30716200    4.55347500   -0.25669500
 C                  2.31051100    1.34180800    0.57323800
 H                  2.06035400    4.79012500    0.22387400
 C                 -0.07527800    5.13120800    0.04040100
 H                 -2.21228500    5.14917600   -0.21368900
 O                  1.69296500    1.40021300    1.60202000
 C                  3.31073700    0.29305400    0.19380100
 H                 -0.01710500    6.17831200    0.31723400
 H                  2.90507300   -0.27215800   -0.65187900
 H                  4.24381800    0.75805600   -0.13052400
 H                  3.47614700   -0.37277200    1.03933200

 1 2 1.0 32 1.0 36 1.0
 2 3 1.0 13 1.0 22 1.0
 3 4 1.5 5 1.5
 4 6 1.5 7 1.0
 5 8 1.5 34 1.0
 6 9 1.5 10 1.0
 7
 8 9 1.5 11 1.0
 9 12 1.0
 10
 11
 12
 13 14 1.5 15 1.5
 14 16 1.5 24 1.0
 15 17 1.5 35 1.0
 16 18 1.5 19 1.0
 17 18 1.5 20 1.0
 18 21 1.0
 19
 20
 21
 22 23 1.5 24 1.5
 23 25 1.5 26 1.0
 24 27 1.5
 25 28 1.5 29 1.0
 26
 27 28 1.5 30 1.0
 28 31 1.0
 29
 30
 31
 32 33 2.0
 33
 34
 35
 36 37 1.5 38 1.5
 37 39 1.0 40 2.0
 38 41 1.0 42 1.5
 39 43 1.0
 40 44 1.0 45 1.5
 41
 42 45 1.5 46 1.0
 43 47 2.0 48 1.0
 44
 45 49 1.0
 46
 47
 48 50 1.0 51 1.0 52 1.0
 49
 50
 51
 52

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

--Link1--
%NProcShared=12
%mem=24gb
%chk=sta2_m1I2_H20C26O2N3P_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 geom=check guess=(read,save) nosymm

ProjSta - I2 - CAT1Methylazide - Dioxane - MauroFianchini - 23/4/2016

0 1

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


