%mem=1gb
%nproc=4
%chk=temp.chk
#t b3lyp/6-31g* opt=(gdiis,loose)

alpha_lactose_3542

0 1
C 0.9268 0.1866 0.4588
C 2.4731 0.1184 0.4447
C 3.0381 0.8706 1.6793
C 2.4488 2.3052 1.7959
C 0.8911 2.2676 1.7436
C 0.2031 3.6536 1.7214
O 0.4255 -0.4024 -0.7452
O 2.9085 -1.2419 0.4568
O 4.4626 0.8925 1.6274
O 2.9621 3.1225 0.7442
O 0.4508 1.5416 0.5775
O 0.5235 4.4200 2.8770
C -2.6315 -2.7749 -2.2076
C -2.2868 -1.5402 -3.0726
C -1.0052 -0.8555 -2.5337
C -0.9797 -0.6269 -0.9886
C -1.5831 -1.8315 -0.1870
C -2.0515 -1.5277 1.2631
O -1.6769 -3.8237 -2.3670
O -2.1054 -1.9199 -4.4372
O -0.7985 0.3889 -3.2046
O -2.7539 -2.3762 -0.8325
O -2.5919 -2.6735 1.9112
H 0.6248 -0.4021 1.3192
H 2.8483 0.5795 -0.4735
H 2.7738 0.3115 2.5832
H 2.7711 2.7469 2.7428
H 0.5184 1.7535 2.6369
H -0.8819 3.5292 1.6935
H 0.4970 4.2184 0.8343
H 2.4925 -1.6603 -0.3267
H 4.7429 1.3289 2.4591
H 3.9358 3.1082 0.8557
H 0.0377 5.2644 2.7653
H -3.6005 -3.1725 -2.5170
H -3.1234 -0.8360 -3.0324
H -0.1657 -1.5005 -2.8172
H -1.5677 0.2723 -0.7780
H -0.8241 -2.6169 -0.1264
H -2.7953 -0.7292 1.2762
H -1.2399 -1.2261 1.9156
H -1.9473 -4.5181 -1.7300
H -2.9234 -2.3934 -4.6967
H -0.7295 0.1712 -4.1583
H -2.6935 -2.4020 2.8494

--link1--
%mem=1gb
%nproc=4
%chk=temp.chk
#t pbe1pbe/3-21g** guess=read geom=checkpoint nmr

alpha_lactose_3542

0 1