#! /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