<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0 Transitional//EN">
<HTML><HEAD>
<META http-equiv=Content-Type content="text/html; charset=iso-8859-1">
<META content="MSHTML 6.00.2800.1226" name=GENERATOR>
<STYLE></STYLE>
</HEAD>
<BODY bgColor=#ffffff>
<DIV><FONT face=Arial size=2>Dear Users,</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2> I am trying to run a geometry
optimization of a C2v triatomic at the casscf/MRCI level. I input the geometry
with a zmatrix and just use optg. A similar input works for ccsd(T),
but with casscf/MRCI, it crashed after the first casscf/MRCI energy
calculation with the output below. With coord,zmatrix also gives the same
crash. Can MOLPRO run geom. optn. using zmatrix at the casscf/MRCI level ? Any
help in running casscf/MRCI geometry optimization is welcome. REGARDS, Ed.
Lee.</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV><FONT face=Arial size=2>
<DIV><BR> STARTING GEOMETRY OPTIMIZATION FOR CI</DIV>
<DIV> </DIV>
<DIV> CONVERGENCE THRESHOLDS: 0.300D-03 (STEP) 0.300D-03 (GRADIENT)
0.100D-05 (ENERGY)<BR> MAX. NUMBER OF
STEPS: 50</DIV>
<DIV> </DIV>
<DIV> GEOMETRY OPTIMIZATION STEP 1</DIV>
<DIV> </DIV>
<DIV> PROGRAM * OPT (Geometry optimization step)
Author: F. Eckert</DIV>
<DIV> </DIV>
<DIV> Sorry, Model Hessian not yet available for GE</DIV>
<DIV> </DIV>
<DIV> Doing optimization in 3N cartesian coordinates<BR> Cartesian
Coordinates are in [bohr]<BR> Creating new
Variables:<BR> GEX1
0.00000000<BR> GEY1
0.00000000<BR> GEZ1
-1.06285406<BR> CL1X2
0.00000000<BR> CL1Y2
3.57978303<BR> CL1Z2
1.08809658<BR> CL2X3
0.00000000<BR> CL2Y3
-3.57978303<BR> CL2Z3
1.08809658</DIV>
<DIV> </DIV>
<DIV><BR> Incrementing variable GEX1 by 0.010 BOHR
to 0.0100 BOHR</DIV>
<DIV> </DIV>
<DIV> ****************************************************************************************************************************<BR>****</DIV>
<DIV> </DIV>
<DIV> Recomputing integrals since geometry changed</DIV>
<DIV> </DIV>
<DIV>1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian
basis sets) Author: Roland Lindh, 1990</DIV>
<DIV> </DIV>
<DIV><BR> Geometry written to block 1 of record 701</DIV>
<DIV> </DIV>
<DIV><BR> Point group C2v</DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV> ATOMIC COORDINATES</DIV>
<DIV> </DIV>
<DIV> NR ATOM
CHARGE
X
Y
Z</DIV>
<DIV> </DIV>
<DIV> 1 GE 32.00
0.010000000 0.000000000
-1.062854062<BR> 2 CL1
17.00 0.000000000
3.579783028 1.088096584<BR> 3
CL2 17.00 0.000000000
-3.579783028 1.088096584</DIV>
<DIV> </DIV>
<DIV> Bond lengths in Bohr (Angstrom)</DIV>
<DIV> </DIV>
<DIV> 1--2 4.176306407 1--3
4.176306407<BR>
(2.210006335) (2.210006335)</DIV>
<DIV> </DIV>
<DIV> Bond angles</DIV>
<DIV> </DIV>
<DIV> 2--1--3 117.99945328</DIV>
<DIV> </DIV>
<DIV> NUCLEAR
CHARGE:
66<BR> NUMBER OF PRIMITIVE
AOS: 197<BR> NUMBER OF
SYMMETRY AOS:
186<BR> NUMBER OF
CONTRACTIONS:
90 ( 36A1 + 16B1 + 27B2 +
11A2 )<BR> NUMBER OF CORE
ORBITALS: 24
( 11A1 + 4B1 + 7B2 +
2A2 )<BR> NUMBER OF VALENCE
ORBITALS: 12 (
5A1 + 2B1 + 4B2 +
1A2 )</DIV>
<DIV> </DIV>
<DIV><BR> NUCLEAR REPULSION ENERGY 300.88285836</DIV>
<DIV> </DIV>
<DIV><BR> Eigenvalues of metric</DIV>
<DIV> </DIV>
<DIV> 1 0.274E-02 0.825E-02
0.185E-01 0.320E-01 0.426E-01 0.733E-01 0.805E-01
0.105E+00<BR> 2 0.462E-01
0.678E-01 0.106E+00 0.252E+00 0.342E+00 0.441E+00 0.720E+00
0.873E+00<BR> 3 0.408E-02
0.102E-01 0.255E-01 0.580E-01 0.814E-01 0.105E+00 0.149E+00
0.228E+00<BR> 4 0.792E-01
0.123E+00 0.282E+00 0.384E+00 0.551E+00 0.713E+00 0.100E+01 0.105E+01</DIV>
<DIV> </DIV>
<DIV><BR> Contracted 2-electron integrals neglected if value
below 1.0D-11<BR> Permutation not found:
symmetry=
1
i=<BR>
7
label=2px<BR> bflab:
12pz 12pz 12pz<BR>
12pz 12pz 13d0
13d2+ 13d0 13d2+
13d0 13d2+ 21s<BR>
21s 21s
21s 21s 22pz
22py 22pz 22py
22pz<BR> 22py 22pz
22py 23d0 23d2+
23d1- 23d0 23d2+ 23d1-</DIV>
<DIV> </DIV>
<DIV> ERROR EXIT</DIV>
<DIV> </DIV>
<DIV><BR> ****************************************************************************************************************************<BR>******<BR> DATASETS
* FILE NREC LENGTH (MB) RECORD
NAMES<BR>
1 16
0.78 600
500 700
960 900
701 950
1000 1100
140<BR>0<BR>
BASINP VAR
GEOM ABASIS SYMINP
GEOM ZMAT
BASIS S
T</DIV>
<DIV> </DIV>
<DIV>
1410 1200
1210 1080
1600
129<BR>
V H0
H01 AOSYM
SMH P2S</DIV>
<DIV> </DIV>
<DIV>
2
5
0.45 700
1000 2100
2140
701<BR>
GEOM BASIS
RHF MCSCF GEOM</DIV>
<DIV> </DIV>
<DIV> PROGRAMS *
OPTG001 CI
MULTI HF-SCF
INT<BR> CPU TIMES *
0.05 1829.03
17.15 0.80
4.42<BR> REAL TIME * 31 MIN, 7.88
SEC CPU TIME * 30 MIN,51.52
SEC I/O TIME * 0 MIN, 1.62
SEC<BR> DISK USED * 104.25
MB<BR> ****************************************************************************************************************************<BR>******<BR></FONT></DIV></BODY></HTML>