01-31-2008
Thanks vgersh99 !!!
The S[i] = int($3) command worked a charm!
the output is perfect...
36
-572.44987938
Pd -0.212918 0.004511 0.022713
P -0.152320 -2.360683 0.037839
P -0.157447 2.366475 -0.066462
C -2.300322 -0.042021 0.060348
H -2.660893 -0.611970 -0.808329
H -2.613078 -0.538682 0.988993
H -2.739315 0.960898 0.028249
O 2.117646 -0.659949 -0.986743
H 2.366548 -0.108745 -1.747134
H 2.271505 -0.009514 0.035132
O 2.092218 0.645113 1.053500
H 2.310793 0.094472 1.823721
C 1.370822 -3.099086 0.827188
H 1.386621 -2.849606 1.898103
H 2.242302 -2.652521 0.329789
H 1.377317 -4.194074 0.706847
C -0.117670 -3.069906 -1.689405
H 0.749056 -2.628859 -2.199087
H -0.033101 -4.168041 -1.668271
H -1.037221 -2.783124 -2.220210
C -1.540751 -3.321685 0.853492
H -1.384633 -4.405730 0.739767
H -2.503214 -3.046919 0.398931
H -1.577146 -3.072302 1.924305
C -0.226934 3.158669 1.623556
H 0.602118 2.742269 2.211242
H -0.133838 4.254254 1.555691
H -1.179894 2.900727 2.108129
C -1.476324 3.302192 -1.019132
H -2.472726 3.070857 -0.616182
H -1.306484 4.388200 -0.953136
H -1.448164 2.993615 -2.074466
C 1.418810 3.057762 -0.791369
H 2.253202 2.621749 -0.225615
H 1.430697 4.156742 -0.716978
H 1.494764 2.762780 -1.848113
36
-572.44987938
Pd -0.212918 0.004511 0.022713
P -0.152320 -2.360683 0.037839
P -0.157447 2.366475 -0.066462
C -2.300322 -0.042021 0.060348
H -2.660893 -0.611970 -0.808329
H -2.613078 -0.538682 0.988993
H -2.739315 0.960898 0.028249
O 2.117646 -0.659949 -0.986743
H 2.366548 -0.108745 -1.747134
H 2.271505 -0.009514 0.035132
O 2.092218 0.645113 1.053500
H 2.310793 0.094472 1.823721
C 1.370822 -3.099086 0.827188
H 1.386621 -2.849606 1.898103
H 2.242302 -2.652521 0.329789
H 1.377317 -4.194074 0.706847
C -0.117670 -3.069906 -1.689405
H 0.749056 -2.628859 -2.199087
H -0.033101 -4.168041 -1.668271
H -1.037221 -2.783124 -2.220210
C -1.540751 -3.321685 0.853492
H -1.384633 -4.405730 0.739767
H -2.503214 -3.046919 0.398931
H -1.577146 -3.072302 1.924305
C -0.226934 3.158669 1.623556
H 0.602118 2.742269 2.211242
H -0.133838 4.254254 1.555691
H -1.179894 2.900727 2.108129
C -1.476324 3.302192 -1.019132
H -2.472726 3.070857 -0.616182
H -1.306484 4.388200 -0.953136
H -1.448164 2.993615 -2.074466
C 1.418810 3.057762 -0.791369
H 2.253202 2.621749 -0.225615
H 1.430697 4.156742 -0.716978
H 1.494764 2.762780 -1.848113
etc...
Thanks again
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