Hi all,

I am new to the computational suite"MolPro" and I am trying to do the Electronic energy calculation for a small system. Following is my Input data:

memory,512,m

gprint,civector

geometry={angstrom

N 1.05599600 0.00108100 -0.52977300

C 0.05339200 0.93376500 0.05304600

O -1.50718000 -0.89910800 -0.04347600

C -1.31540500 0.28119000 0.08812600

H 0.33499300 1.21449300 1.07108200

H 0.01128700 1.81919800 -0.58219500

O 1.75463500 -0.51564600 0.30622800

H -2.14581200 0.98704200 0.27047200

}

basis=minao

uhf

basis=cc-pvtz

uhf

basis=avtz-f12

uhf

uccsd(t)-f12a,gem_beta=0.9

---

The output data I obtained shows no convergence and following error:

UHF orbitals should normally not be used.

The use of UHF orbitals may be forced with one of the following directives:

ORBITAL, [RECORD,] TYPE=UHF ! (use UHF natural orbitals)

ORBITAL, [RECORD,] TYPE=NATURAL ! (use UHF natural orbitals)

ORBITAL, [RECORD,] TYPE=ALPHA ! (use UHF alpha-spin orbitals)

ORBITAL, [RECORD,] TYPE=BETA ! (use UHF beta-spin orbitals)

Note that in any case only a single set of orbitals will be used.

? Error

? Illegal orbital type

? The problem occurs in ciorth

I would be very thankful, if anyone of you could help me to find the cause of this error and how it can be removed.

Regards

Qian