# ch3i_acetone scan_0
import numpy as np
memory 50 GB


R1_vals=[2]
A2_vals=[170]

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


basis {
     assign C aug-cc-pvtz
     assign H aug-cc-pvtz
     assign O aug-cc-pvtz
     assign I aug-cc-pvtz-pp
	
     [aug-cc-pvtz-pp]
     spherical
     ****

     I     0
     S   9   1.00
      	5.546500E+03           1.560000E-04
      	8.382140E+02           9.860000E-04
      	1.821870E+02           2.792000E-03
      	3.121230E+01          -4.325100E-02
      	1.953140E+01           2.341340E-01
      	8.240990E+00          -7.509430E-01
     	2.194550E+00           8.829680E-01
      	1.109110E+00           4.620610E-01
      	8.106100E-02           1.102000E-03
     S   9   1.00
      	5.546500E+03          -7.300000E-05
     	8.382140E+02          -5.080000E-04
      	1.821870E+02          -1.158000E-03
      	3.121230E+01           1.219300E-02
      	1.953140E+01          -8.785400E-02
      	8.240990E+00           3.382000E-01
      	2.194550E+00          -5.765500E-01
      	1.109110E+00          -4.092980E-01
      	8.106100E-02           1.432310E-01
     S   1   1.00
      	3.746410E-01           1.0000000
     S   1   1.00
      	1.770800E-01           1.0000000
     S   1   1.00
      	1.001000E-01           1.0000000
     S   1   1.00
      	4.120000E-02           1.0000000
     P	 9   1.00
      	1.889880E+02           5.850000E-04
      	2.128680E+01           3.692300E-02
      	1.003960E+01          -2.353240E-01
      	3.451800E+00           3.414830E-01
      	1.974560E+00           5.347880E-01
      	1.024200E+00           2.651410E-01
      	4.494370E-01           2.578700E-02
      	1.866480E-01           5.220000E-04
      	7.348100E-02           6.060000E-04
     P 	 9   1.00
      	1.889880E+02          -2.560000E-04
      	2.128680E+01          -1.168200E-02
      	1.003960E+01           8.319200E-02
      	3.451800E+00          -1.569700E-01
      	1.974560E+00          -2.245180E-01
      	1.024200E+00          -1.144510E-01
      	4.494370E-01           3.753560E-01
      	1.866480E-01           5.751360E-01
      	7.348100E-02           2.459170E-01
     P   1   1.00
	5.981000E-01           1.0000000
     P   1   1.00
      	9.618000E-02           1.0000000
     P   1   1.00
      	3.590000E-02           1.0000000
     D   7   1.00
      	1.326620E+02           5.720000E-04
      	3.760540E+01           4.402000E-03
      	1.038910E+01          -4.092200E-02
      	6.490170E+00           9.966100E-02
      	3.454510E+00           3.226630E-01
      	1.844130E+00           4.003430E-01
      	9.624780E-01           2.683060E-01
     D   1   1.00
      	4.728530E-01           1.0000000
     D   1   1.00
      	1.932000E-01           1.0000000
     D   1   1.00
      	7.820000E-02           1.0000000
     F   1   1.00
      	4.064000E-01           1.0000000
     F   1   1.00
      	1.848000E-01           1.0000000
     D   1  1.00
      	0.16000000             1.00000000
     F   1  1.00
      	0.37000000             1.00000000
     G   1  1.00
      	0.28000000             1.00000000
     ****

I     0
I-ECP     4     28
g-ul potential
  1
2      1.00000000             0.00000000
s-ul potential
  3
2     40.03337600            49.98964900
2     17.30057600           281.00655600
2      8.85172000            61.41673900
p-ul potential
  4
2     15.72014100            67.41623900
2     15.20822200           134.80769600
2      8.29418600            14.56654800
2      7.75394900            28.96842200
d-ul potential
  4
2     13.81775100            35.53875600
2     13.58780500            53.33975900
2      6.94763000             9.71646600
2      6.96009900            14.97750000
f-ul potential
  4
2     18.52295000           -20.17661800
2     18.25103500           -26.08807700
2      7.55790100            -0.22043400
2      7.59740400            -0.22164600

}

set sapt {
	freeze_core true
        soscf   true
	basis_guess true
        damping_percentage 30
}

for R in R1_vals:
	for A in A2_vals:
		molecule ch3i_acetone {
			0 1
 		       	C                 -0.05495051    0.23550804   -1.33483136
                       	O                 -0.21459448   -0.46177700   -0.34695611
 		       	C                 -0.71077696    1.58750433   -1.46979922
 			C                  0.80967525   -0.20570018   -2.48981024
 			H                 -1.34365643    1.60508500   -2.35789534
 			H                 -1.30468729    1.80325473   -0.58698732
 			H                  0.05081883    2.35674122   -1.60341674
 			H                  0.21750345   -0.23612968   -3.40521552
 			H                  1.61069009    0.51704632   -2.64987244
 			H                  1.22991588   -1.18602820   -2.28735196
			--
			0 1
 			I                  2 R 1 130.0 3 -180.0
 			C                  11 2.14412 2 A 1 90.0
 			X                  11 1.0 2 90.0 1 180.0
 			H                  12 1.07503 11 107.497 13 30.96107
 			H                  12 1.07503 11 107.497 13 -89.03896
 			H                  12 1.07503 11 107.497 13 150.96109
			}
		ch3i_acetone.R=R
		ch3i_acetone.A=A
		energy('sapt2+3',molecule=ch3i_acetone)
		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')
		table[R][A] = [Eelst, Eexch, Eind,Edisp,ET]
	#	print("%f %f %f %f %f %f %f" %(R,A,Eelst,Eexch,Eind,Edisp,ET))

print(table)