25
0 zpe= -849.375708 src= /lustre/lwork/pjhsu/mono_saccharides/sodiated/beta-mannose-Na_PJ_HS/sug2.xyz moment= 2.460406 0.753457 -0.092771 3.019170 2.607216 1.044401 -0.302688 3.431167 4.183819 1.698494 -0.764456 2.747482 3.968107 1.726487 -0.333313 2.419529
O -1.293835 2.634527 0.486930
O  0.740747 1.403976 1.767237
O  2.804045 0.156874 0.334907
O  1.208319 -2.066638 -0.709779
O  -1.321013 0.411325 0.139009
O  -1.579999 -1.628699 1.820558
C  -0.617821 1.614968 -0.185285
C  0.813342 1.536780 0.339180
C  1.516136 0.314145 -0.263305
C  0.736260 -0.967449 0.047040
C  -0.759436 -0.842546 -0.296497
C  -1.598186 -1.905116 0.397319
H  -2.064094 2.909371 -0.024856
H  1.641202 1.265481 2.091158
H  3.483325 0.576601 -0.204155
H  2.104176 -2.280657 -0.424105
H  -1.824357 -2.428021 2.298055
H  -0.616730 1.766368 -1.272045
H  1.338528 2.461464 0.078240
H  1.601361 0.428524 -1.350174
H  0.842040 -1.167435 1.118740
H  -0.877497 -0.949729 -1.381528
H  -2.627489 -1.866250 0.032161
H  -1.170161 -2.887689 0.190598
Na  -1.378860 0.659827 2.430597
25
1 zpe= -849.371293 src= /lustre/lwork/pjhsu/mono_saccharides/sodiated/beta-mannose-Na_PJ_HS/sug3.xyz moment= 2.462268 0.743084 -0.154256 3.055628 2.618499 1.063086 -0.262884 3.258453 4.202579 1.694151 -0.836895 2.729256 3.470148 1.602356 0.016401 2.311565
O -1.239821 2.594644 0.599566
O  0.872015 1.329879 1.768096
O  2.850767 0.110156 0.045597
O  1.149488 -2.130098 -0.746346
O  -1.311914 0.363358 0.245816
O  -1.565883 -1.817475 1.782021
C  -0.625928 1.569894 -0.118505
C  0.835104 1.475356 0.325041
C  1.489091 0.247875 -0.312058
C  0.705772 -1.029246 0.019998
C  -0.792896 -0.874267 -0.289031
C  -1.634746 -1.971637 0.341154
H  -2.042426 2.881815 0.147791
H  1.163884 2.162521 2.154719
H  2.925995 0.129999 1.008347
H  2.110689 -2.192147 -0.675884
H  -1.800180 -2.652095 2.200367
H  -0.696264 1.720744 -1.202935
H  1.371967 2.379801 0.032436
H  1.487125 0.382751 -1.398822
H  0.829484 -1.239716 1.091805
H  -0.932875 -0.901928 -1.376145
H  -2.674264 -1.882610 0.016240
H  -1.233723 -2.941115 0.040364
Na  -1.220461 0.363541 2.530370
