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

ATP_3304

0 1
C -1.9925 -6.4606 -0.4302
C -2.7217 -2.0922 -0.7757
C 1.2349 0.8963 -0.2843
C -3.4205 -4.1080 -0.6100
C -4.0944 -5.3396 -0.5125
C -2.0261 -4.1153 -0.5952
C 1.2081 -0.6414 -0.3703
C 1.5137 -1.1792 -1.7916
C 0.3839 -2.1948 -2.0544
C -0.2363 -2.4079 -0.6598
N -5.4015 -5.4268 -0.4909
N -3.3525 -6.4770 -0.4325
N -1.3301 -5.2782 -0.5066
N -3.8395 -2.8408 -0.7266
N -1.6018 -2.8435 -0.6787
O 2.8293 -1.7281 -1.8504
O 0.8355 -3.4074 -2.6521
O 1.8287 6.8777 3.8689
O 1.0377 7.4418 1.7448
O 0.6584 2.8084 2.7870
O 3.7684 4.9008 0.3574
O 3.3583 7.5134 2.2192
O -0.3233 3.2832 0.7263
O 1.5752 5.3505 -0.2404
O -0.0932 -1.1304 -0.0333
O 0.9557 1.3378 0.9506
O 2.2321 5.4128 2.1045
O 2.0898 3.3794 0.9507
P 2.1225 6.8124 2.4598
P 0.8492 2.7295 1.3594
P 2.3998 4.7873 0.8019
H -1.4664 -7.3334 -0.3689
H -2.7391 -1.0742 -0.8700
H 2.2348 1.2214 -0.5917
H 0.5087 1.2868 -1.0059
H 1.9173 -1.0474 0.3615
H 1.4736 -0.3986 -2.5581
H -0.3582 -1.7471 -2.7236
H 0.3671 -3.1281 -0.0914
H -5.8110 -6.2671 -0.5073
H -5.9263 -4.6549 -0.4531
H 3.4221 -0.9768 -1.6331
H 0.0343 -3.9633 -2.7460
H 1.0885 6.5190 4.1825
H 0.9650 8.3162 1.7208
H -0.1289 2.6276 3.1373
H 3.9708 4.7599 -0.4877

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

ATP_3304

0 1