# [molpro-user] Mallika Khare (Requesting for help in removing Molpro rhfpro error)

Mallika Khare mkhare at mtu.edu
Tue Sep 1 18:44:17 BST 2015

```Hello

I am Mallika Khare, grad student in Michigan Tech.

I am writing to humbly ask that I am trying to run a Molpro frequency
calculation with following input:
***,Phenolortho
memory,50,m

geomtyp=z-matrix
symmetry,nosym
B1=1.54000000
B2=1.35520000
B3=1.35520000
B4=1.54000000
B5=1.35520000
B6=1.07000000
B7=1.07000000
B8=1.07000000
B9=1.07000000
B10=1.07000000
B11=1.97020304
B12=1.43000000
A1=120.00000000
A2=120.00000000
A3=120.00000000
A4=120.00000000
A5=120.00000000
A6=120.00000000
A7=120.00000000
A8=120.00000000
A9=120.00000000
A10=147.34791954
A11=120.00000000
D1=0.00000000
D2=0.00000000
D3=0.00000000
D4=180.00000000
D5=180.00000000
D6=180.00000000
D7=180.00000000
D8=180.00000000
D9=180.00000000
D10=180.00000000

GEOMETRY

C
C,1,B1
C,1,B2,2,A1
C,2,B3,1,A2,3,D1,0
C,3,B4,1,A3,2,D2,0
C,5,B5,3,A4,1,D3,0
H,2,B6,1,A5,3,D4,0
H,4,B7,2,A6,1,D5,0
H,6,B8,5,A7,3,D6,0
H,5,B9,3,A8,1,D7,0
H,3,B10,1,A9,2,D8,0
H,1,B11,2,A10,4,D9,0
O,1,B12,2,A11,4,D10,0

ENDG

basis=6-31+g(d,p);
{rhf;
wf,charge=0,symmetry=3,spin=0;}
\$functional=b3lyp3;
{freq,sym=nosym
print}
---

But, I m getting an error which says :
? Error
? No convergence
? The problem occurs in rhfpro

I would be very thankful, if you can help me to remove this error.
I am new to this suite and I really need help in this case, since I am
directionless.