%mem=1gb
%nproc=10
%chk=temp.chk
#t b3lyp/6-31g* opt=(gdiis,loose)

CoA_3312

0 1
S 3.1052 5.0390 -10.2004
P -1.4768 -1.6610 0.3707
P -0.8223 -3.6650 1.9126
P 2.5189 -3.5432 6.3373
O -0.9454 -2.9841 0.6483
O -0.9963 -1.4247 -0.9648
O -0.1853 -2.7554 2.8524
O 1.8876 -2.2637 6.6787
O -0.9791 -0.5809 1.1956
O 0.0314 -4.8128 1.7353
O 3.7252 -3.7409 7.0946
O 1.6333 -4.6624 6.5548
O 2.3585 0.1412 -2.7850
O 1.1295 0.0434 7.9706
O -0.1164 -0.3081 4.6096
O -2.9141 -1.6452 0.3051
O -2.1217 -4.1228 2.3426
O 2.9174 -3.5806 4.9522
O 3.0293 -0.4182 -5.3560
O -1.2862 3.5676 -7.4431
N 0.8963 -0.2082 -5.7426
N 0.2594 2.6633 -8.7183
N -4.2886 4.4225 5.5530
N -0.6043 1.6740 5.7218
N -1.3407 3.7909 5.6732
N -4.6274 2.1434 5.6612
N -2.8333 0.6217 5.7450
C 0.1703 -0.9844 -2.9846
C 1.6414 -0.8352 -3.5503
C 2.3065 3.7055 -9.2890
C 0.2459 -1.3311 -1.4590
C 0.7685 3.7355 -9.4375
C 0.8305 0.5985 -6.8662
C -0.3002 -2.7315 4.1730
C -0.2791 1.6657 -6.6377
C -0.6524 0.3486 -3.0976
C -0.5853 -2.1743 -3.6802
C 0.2867 0.5451 5.6870
C 0.5106 -1.5768 4.8049
C 0.2863 -0.3976 6.9103
C 0.6728 -1.7836 6.3371
C 1.8763 -0.4774 -4.9453
C -0.4644 2.6832 -7.6486
C -3.7891 3.2147 5.6321
C -1.9514 1.6550 5.7251
C -2.4032 2.9743 5.6763
C -0.2657 2.9814 5.7051
C -4.1713 0.8624 5.7196
H 4.3366 4.6447 -9.7788
H -1.0939 0.2560 0.9456
H -0.2614 -5.5224 1.3059
H 4.4249 -3.2311 6.9369
H 1.6547 -5.3574 6.0132
H 3.2963 0.0851 -3.0665
H 0.7239 0.8781 8.2864
H 0.0694 -0.5496 -5.4942
H 0.5460 1.8186 -9.0001
H -5.2159 4.5468 5.5564
H -3.7223 5.1639 5.4861
H 2.1585 -1.7862 -3.3849
H 2.5880 3.8079 -8.2375
H 2.7109 2.7592 -9.6568
H 0.7876 -2.2721 -1.3097
H 0.7995 -0.5602 -0.9122
H 0.4795 3.6015 -10.4812
H 0.3861 4.7024 -9.0957
H 0.5651 -0.0386 -7.7126
H 1.7860 1.0852 -7.0836
H -1.3455 -2.6078 4.4737
H 0.0561 -3.6905 4.5580
H -1.2387 1.1592 -6.4922
H -0.0360 2.2031 -5.7147
H -0.0745 -3.1237 -3.5034
H -0.1236 1.1865 -2.6377
H -1.6324 0.2867 -2.6207
H -0.8829 0.6206 -4.1181
H -1.6064 -2.2806 -3.3077
H -0.6831 -2.0793 -4.7584
H 1.3152 0.8839 5.5084
H 1.4879 -1.4962 4.3140
H -0.7272 -0.4459 7.3224
H -0.0772 -2.4804 6.7351
H 0.6916 3.3401 5.7054
H -4.8307 0.0845 5.7403

--link1--
%mem=1gb
%nproc=10
%chk=temp.chk
#t pbe1pbe/3-21g** guess=read geom=checkpoint nmr

CoA_3312

0 1