! Iop(7/95=298150) ====> T=298150/1000
! IOp(7/96=30) ====> Delta = 30/1000
! IOp(7/97=1) ====> Do spin-spin (0 for shielding only)
%Mem=40MW
%chk=tt
%subst l777 .
# HF/3-21G Freq(Anha)
# extralink=l777 test Iop(7/95=298150) IOp(7/96=30) IOp(7/97=0)
TEST My L777
0 1
O 0.000000 0.000000 0.113999
H 0.000000 0.780490 -0.455998
H 0.000000 -0.780490 -0.455998
Results :
==========================================================================================
NMR Shielding zero-point vibrational correction
------------------------------------------------------------------------------------------
1 O Isotropic = -0.1390755410D+02
XX= -0.1057025249D+02 YX= -0.3663502797D-11 ZX= 0.3954164660D-11
XY= 0.5535639446D-11 YY= -0.1518072480D+02 ZY= -0.6058880722D-10
XZ= 0.1978372411D-11 YZ= 0.2152597121D-10 ZZ= -0.1597168500D+02
2 H Isotropic = -0.5833122332D+00
XX= -0.3579862680D+00 YX= 0.3520309452D-12 ZX= 0.6578221968D-13
XY= -0.3050761973D-13 YY= -0.7708715962D+00 ZY= 0.7211111034D+00
XZ= 0.1561059184D-12 YZ= 0.5675848475D+00 ZZ= -0.6210788355D+00
3 H Isotropic = -0.5833122332D+00
XX= -0.3579862680D+00 YX= 0.5545118179D-12 ZX= -0.1203708518D-12
XY= 0.1066299346D-12 YY= -0.7708715962D+00 ZY= -0.7211111034D+00
XZ= -0.8528717656D-13 YZ= -0.5675848475D+00 ZZ= -0.6210788355D+00
==========================================================================================
==========================================================================================
NMR Shielding including zero-point vibrational correction
------------------------------------------------------------------------------------------
1 O Isotropic = 0.3228909564D+03 Anisotropy = 0.2646755368D+02
XX= 0.3082172502D+03 YX= -0.3312537911D-11 ZX= 0.3824827127D-11
XY= 0.5327498366D-11 YY= 0.3405359922D+03 ZY= -0.6001969825D-10
XZ= 0.1895218690D-11 YZ= 0.2117094051D-10 ZZ= 0.3199196268D+03
Eigenvalues: 0.3082172502D+03 0.3199196268D+03 0.3405359922D+03
2 H Isotropic = 0.3180190377D+02 Anisotropy = 0.1652113703D+02
XX= 0.2545322672D+02 YX= 0.3267584180D-12 ZX= 0.5674242274D-13
XY= -0.3193503513D-13 YY= 0.3897891057D+02 ZY= -0.5732141515D+01
XZ= 0.1457281322D-12 YZ= -0.7749753176D+01 ZZ= 0.3097357401D+02
Eigenvalues: 0.2545322672D+02 0.2713648946D+02 0.4281599512D+02
3 H Isotropic = 0.3180190377D+02 Anisotropy = 0.1652113703D+02
XX= 0.2545322672D+02 YX= 0.5222315214D-12 ZX= -0.1102131990D-12
XY= 0.1029730821D-12 YY= 0.3897891057D+02 ZY= 0.5732141515D+01
XZ= -0.7629803169D-13 YZ= 0.7749753176D+01 ZZ= 0.3097357401D+02
Eigenvalues: 0.2545322672D+02 0.2713648946D+02 0.4281599512D+02
==========================================================================================