%nprocshared=24
%mem=120GB
#p wb97xd/genecp scrf=(solvent=dichloromethane,pcm) nosymm

product QM of the ts cat1H water

1 1
 O                0   -8.97329000   -3.76740900    7.58697300 H
 C                0   -8.45486200   -3.33228500    8.59954100 H
 O                0   -7.50151900   -3.94679900    9.26583700 H
 C                0   -6.90702500   -5.09441400    8.62284600 H
 H                0   -6.53323900   -4.76596900    7.64911300 H
 H                0   -7.68362500   -5.84688100    8.46027300 H
 C                0   -8.92672400   -2.09014500    9.35441700 H
 C                0   -9.60529900   -1.09476100    8.44457500 H
 C                0   -9.09821500    0.13180000    7.92557500 H
 C                0  -10.80674200   -1.32625100    7.73562700 H
 C                0   -9.95228100    0.56026300    6.94995600 H
 C                0   -7.92948700    0.90625000    8.23645100 L H 9   0.0000
 H                0  -11.36512700   -2.24637000    7.63500900 H
 C                0   -9.69944700    1.76238100    6.21348100 L H 11   0.0000
 C                0   -7.70537600    2.04295100    7.54066800 L
 H                0   -7.24332800    0.58947900    9.01067900 L
 C                0   -8.59363000    2.47185500    6.52242700 L
 H                0  -10.36948900    2.08698900    5.42908300 L
 H                0   -6.82916900    2.63810700    7.76325100 L
 H                0   -8.37973600    3.38520200    5.98252900 L
 C                0   -9.85471200   -2.49778700   10.49727000 H
 C                0   -9.83201600   -1.76414900   11.69589700 H
 C                0  -10.74184800   -3.57928800   10.38455700 H
 C                0  -10.64940500   -2.13437600   12.76833000 H
 H                0   -9.11145100   -0.95780700   11.81525700 H
 C                0  -11.55652000   -3.93747900   11.45499200 H
 H                0  -10.76594300   -4.16123300    9.46750300 H
 C                0  -11.50663000   -3.22294500   12.65078100 H
 H                0  -10.57645900   -1.59252500   13.70451700 H
 H                0  -12.21744400   -4.79331800   11.36070300 H
 H                0  -12.11702100   -3.53185000   13.49179600 H
 N                0  -10.99062000   -0.30407400    6.82887400 H
 C                0   -5.80242300   -5.59675300    9.52488700 H
 H                0   -5.32071200   -6.46414700    9.06428500 H
 H                0   -5.04516400   -4.82354300    9.68118200 H
 H                0   -6.19859300   -5.89945800   10.49822800 H
 N                0  -14.31986400    1.15051800    9.57377900 L H 101   0.0000
 N                0  -14.31172300    0.19699600   11.91658900 L H 101   0.0000
 C                0  -15.12131400    1.86454100   10.51971700 L
 C                0  -15.12508300    1.35800400   11.75078300 L
 H                0  -15.64419100    2.77712200   10.26409600 L
 H                0  -15.65683400    1.81885900   12.57314600 L
 C                0  -13.77092700    1.78781200    8.40931200 L
 C                0  -12.71794600    2.73889300    8.53301000 L
 C                0  -14.37705800    1.56723000    7.14335800 L
 C                0  -12.29766200    3.44349500    7.39064200 L
 C                0  -12.07497200    3.06413600    9.87571300 L
 C                0  -13.92358300    2.29795700    6.03023400 L
 C                0  -15.55601000    0.61533600    6.97644500 L
 H                0  -11.51015800    4.18282700    7.45435900 L
 C                0  -12.89475400    3.22287700    6.15545300 L
 H                0  -12.49176500    2.41761500   10.66194100 L
 C                0  -10.56846700    2.78837200    9.87150500 L
 C                0  -12.37060300    4.50866000   10.29479900 L
 H                0  -14.38193900    2.16986200    5.05883900 L
 H                0  -15.71484900    0.03004700    7.90369300 L
 C                0  -15.31317100   -0.40459500    5.85304100 L
 C                0  -16.84905700    1.39952800    6.72893700 L
 H                0  -12.56259500    3.78049500    5.28916800 L
 H                0  -10.12603400    3.05404800   10.85404500 L
 H                0  -10.39405900    1.70756400    9.70546400 L
 H                0  -10.04549200    3.37372600    9.08774800 L
 H                0  -11.88091900    5.23299800    9.61018500 L
 H                0  -11.99782400    4.68891000   11.32598300 L
 H                0  -13.46685100    4.68939800   10.28796200 L
 H                0  -15.35665100    0.07506400    4.85292000 L
 H                0  -16.09097800   -1.19671500    5.88740800 L
 H                0  -14.31971500   -0.88486000    5.97044900 L
 H                0  -16.79307600    1.97271200    5.77899100 L
 H                0  -17.02815400    2.10850200    7.56566300 L
 H                0  -17.71276700    0.70292900    6.67340700 L
 C                0  -13.98053100   -0.38163300   13.18957300 L
 C                0  -14.63688900   -1.56592100   13.62104000 L
 C                0  -13.01684800    0.23748200   14.03540400 L
 C                0  -14.23871500   -2.16809800   14.82864300 L
 C                0  -15.79290300   -2.17509500   12.83758600 L
 C                0  -12.64992600   -0.40296300   15.23369200 L
 C                0  -12.39535000    1.59010800   13.70568200 L
 H                0  -14.70357200   -3.08331700   15.17064600 L
 C                0  -13.24497000   -1.59911200   15.61561700 L
 H                0  -16.03846600   -1.54945600   11.95810400 L
 C                0  -15.43063400   -3.57113400   12.31810100 L
 C                0  -17.07515100   -2.21878200   13.67943400 L
 H                0  -11.89957200    0.02700400   15.88392700 L
 H                0  -12.84647600    2.01022500   12.79387200 L
 C                0  -10.89394400    1.46648500   13.43102200 L
 C                0  -12.67163700    2.61822900   14.81101300 L
 H                0  -12.94947300   -2.07737300   16.54058500 L
 H                0  -16.24879700   -3.96196300   11.67669800 L
 H                0  -14.50446600   -3.52112000   11.70930900 L
 H                0  -15.26856000   -4.28276100   13.15486500 L
 H                0  -16.97566800   -2.91869600   14.53551100 L
 H                0  -17.92889700   -2.55431600   13.05252100 L
 H                0  -17.30905300   -1.20455900   14.06842100 L
 H                0  -10.35872900    1.02182100   14.29604700 L
 H                0  -10.45922100    2.46767800   13.22665900 L
 H                0  -10.73111700    0.83457800   12.53414100 L
 H                0  -12.13418100    2.36125800   15.74777200 L
 H                0  -13.76168100    2.66763400   15.02083700 L
 H                0  -12.33750700    3.62607700   14.48335600 L
 P                0  -13.58781500   -0.26199600   10.36169800 H
 O                0  -14.74402300   -1.43303400    9.85558100 L H 101   0.0000
 C                0  -14.10735100   -2.28080700    8.93624300 L
 H                0  -13.28480300   -2.84173300    9.42824800 L
 H                0  -13.70411500   -1.70151000    8.07818500 L
 C                0  -15.11420600   -3.28437100    8.39852000 L
 H                0  -14.62743100   -3.93354500    7.64051400 L
 H                0  -15.49678800   -3.92038800    9.22370800 L
 H                0  -15.96621000   -2.75281800    7.92501300 L
 Cu               0  -11.38293700   -0.74689100    9.91867200 H
 H                0  -11.69113600   -0.31073700    6.10433100 H
 H                0   -9.66443000   -3.09078000    6.05359500 H
 O                0   -7.62277700   -1.23303200    5.03377400 H
 H                0   -6.94038300   -1.58670500    6.61013300 H
 H                0   -7.80630300   -0.29328400    4.93253600 H
 H                0   -8.49878600   -1.67575900    5.01342100 H
 O                0   -9.96916100   -2.67814100    5.22113800 H
 H                0   -9.90758600   -3.37710400    4.55801100 H
 O                0   -6.62955600   -1.79343000    7.51960500 H
 H                0   -5.69004800   -1.98371400    7.43109100 H
 H                0   -8.03231000   -1.63100300    9.77670300 H

-C -N -O -P -H -F -Br -B 0 
6-31g(d)
*****
-Cu 0
lanl2dz 
F  1  1.0
3.525    1.0000
*****

-Cu 0    
lanl2dz 



 
