# ch3f_formal scan
import numpy as np
memory 24 GB

molecule ch3f_formal {
 0 1
 C                 0.25160466    0.98410067    1.94565167
 H                  1.18286433    1.52462747    2.17343494
 H                 -0.43639970    0.82443849    2.78972335
 O                 -0.00153327    0.58776285    0.83025097
 --
 0 1
 C                 -0.56244537   -0.34039992   -1.72706564
 H                 -1.10756910    0.42490431   -2.27413395
 H                 -1.16271491   -1.24315384   -1.64431777
 H                  0.37939808   -0.55925290   -2.22422726
 F                  4 R 1 180 3 -70.20141
 X                  4 1 9 A 5 -39.48718

}

R1_vals=np.arange(2,5.2,.2)
print R1_vals
A2_vals=range(90,190,10)

table=Table(rows=['R','A'], cols=['E(Electrostatics)','E(Exchange)','E(Induction)','E(Dispersion)','E(Total Energy)'])

set basis = cc-pvdz

print_out("R	A	Elst	Exch	Ind	Total\n")
for R in R1_vals:
	ch3f_formal.R=R
	for A in A2_vals:
		ch3f_formal.A=A
		energy('sapt2+3',molecule=ch3f_formal)
		Eelst = get_variable('SAPT2+3 ELST ENERGY')
		Eexch = get_variable('SAPT2+3 EXCH ENERGY')
		Eind  = get_variable('SAPT2+3 IND ENERGY')
		Edisp = get_variable('SAPT2+3 DISP ENERGY')
		ET    = get_variable('SAPT2+3 TOTAL ENERGY')
		print("%f %f %f %f %f %f %f\n" %(R ,A ,Eelst, Eexch, Eind, Edisp, ET))
	
		table[R][A] = [Eelst, Eexch, Eind,Edisp,ET]

print(table)