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#! /usr/bin/python
import os
import sys
import re
from math import pi
thetapat = re.compile(" INPUT CARD\> *theta *= *([\d\.-]+)")
engpat = re.compile(" FINAL U-B3LYP ENERGY IS +([\d\.-]+)")
betapat = re.compile(" COORD 1= *([\d\.-]+)")
potpat = re.compile(" POTENTIAL SURFACE MAP INPUT")
orgpat = re.compile(" HAS ORIGIN= *([\d\.-]+)")
Hartree = 4.3597482 # attoJoules
Bohr = 0.5291772083 # Angstroms
def findnext(f,pat):
while 1:
card = f.readline()
if not card: return None
m = pat.match(card)
if m: return m
def ending(nam,suf):
if suf==nam[-len(suf):]: return nam
else: return nam+suf
for name in sys.argv[1:]:
f=open(ending(name,'.log'),"r")
theta = 2*(180-float(findnext(f,thetapat).group(1)))*pi/180.0
e = float(findnext(f,engpat).group(1))*Hartree
print theta, e
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