#  ----------------------  SCF  ----------------------

single_line h2o+_X.out_scf h2o+_Y.out_scf h2o+_Z.out_scf
Total energy
5
1.0e-07

#  -----------------    analysis    --------------

single_line h2o+-GT-CGO-MO.out_gt h2o+-GT-CGO-KP.out_gt h2o+-GT-GIAO-MO.out_gt h2o+-GT-GIAO-KP.out_gt
sum:
1
1.0e-4

single_line h2o+-GT-CGO-MO.out_gt h2o+-GT-GIAO-MO.out_gt
sum:
2
1.0e-4

single_line h2o+-GT-CGO-MO.out_gt h2o+-GT-GIAO-MO.out_gt
sum:
3
1.0e-4

single_line h2o+-GT-CGO-MO.out_gt h2o+-GT-GIAO-MO.out_gt
sum:
4
1.0e-4

#  ----------------- localization -------------
single_line h2o+_X-boys_X.out_lmo h2o+_Y-boys_Y.out_lmo h2o+_Z-boys_Z.out_lmo
Boys functional
3
1.0e-4

single_line h2o+_X-boys_X.out_lmo h2o+_Y-boys_Y.out_lmo h2o+_Z-boys_Z.out_lmo
Total spread
3
1.0e-4

single_line h2o+_X-boys_X.out_lmo h2o+_Y-boys_Y.out_lmo h2o+_Z-boys_Z.out_lmo
sum_i{<i|s|i>^2}
3
1.0e-4

#  ----------------- analysis HFS -------------

single_line h2o+-HFS-can-MO.out_hfcc h2o+-boys-HFS-lmo-MO.out_hfcc h2o+-HFS-can-KP.out_hfcc h2o+-boys-HFS-lmo-KP.out_hfcc
sum:
1
1.0e-2

single_line h2o+-HFS-can-MO.out_hfcc h2o+-boys-HFS-lmo-MO.out_hfcc
sum:
2
1.0e-2

single_line h2o+-HFS-can-MO.out_hfcc h2o+-boys-HFS-lmo-MO.out_hfcc
sum:
3
1.0e-2

single_line h2o+-HFS-can-MO.out_hfcc h2o+-boys-HFS-lmo-MO.out_hfcc
sum:
4
1.0e-2

single_line
termination of ReSpect
0
0.0e-00
