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

single_line h2o+_dkh2.out_scf h2o+_X.out_scf h2o+_Y.out_scf h2o+_Z.out_scf
Total energy
5
1.0e-07

#  ----------------------  EPR  ----------------------
single_line h2o+-GT.out_gt
g_iso
1
1.0e-5

single_line h2o+-HFS.out_hfcc
a_iso
1
1.0e-3

#  ----------------------  NMR  ----------------------

single_line h2o+_X-GIAO_RI-J_X.out_cs h2o+_Y-GIAO_RI-J_Y.out_cs h2o+_Z-GIAO_RI-J_Z.out_cs
For testing purposes:
3
1.0e-3

single_line h2o+_X-GIAO_noRI_X.out_cs h2o+_Y-GIAO_noRI_Y.out_cs h2o+_Z-GIAO_noRI_Z.out_cs
For testing purposes:
3
1.0e-3

single_line h2o+_X-CGO-X.out_cs h2o+_Y-CGO-Y.out_cs h2o+_Z-CGO-Z.out_cs
For testing purposes:
3
1.0e-3

single_line h2o+-GT.out_pnmr-cs_H h2o+-GT.out_pnmr-cs_Hp h2o+-GT.out_pnmr-cs_O h2o+-GT.out_pnmr-cs_Op
SUM
2
1.0e-3

single_line h2o+-GT.out_pnmr-cs_H h2o+-GT.out_pnmr-cs_Hp h2o+-GT.out_pnmr-cs_O h2o+-GT.out_pnmr-cs_Op
g_D
1
1.0e-3

single_line h2o+-GT.out_pnmr-cs_H h2o+-GT.out_pnmr-cs_Hp h2o+-GT.out_pnmr-cs_O h2o+-GT.out_pnmr-cs_Op
g_E
1
1.0e-3

single_line h2o+-GT.out_pnmr-cs_H h2o+-GT.out_pnmr-cs_Hp h2o+-GT.out_pnmr-cs_O h2o+-GT.out_pnmr-cs_Op
g_iso
1
1.0e-3

single_line
termination of ReSpect
0
0.0e-00
