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<DIV><FONT face=Arial size=2><FONT face="Times New Roman" size=3>Thanks for the
response. <BR><BR>I'm using Molpro 2002.6 version.<BR><BR>below is the input
& output file<BR><BR><BR><BR>Input
file<BR><BR><BR><BR>***,I+O2,full_valence, CASSCF ECP46MDF/aug-cc-pVTZ all spin
1/2
3/2,19e/12o<BR><BR>memory,50,m;<BR><BR>i=1;<BR><BR>rio=4.00;<BR><BR>ro=1.275;<BR><BR>!Iodine
Spin-orbit ECP scaling
factor<BR><BR>sf=1.00;<BR><BR><BR><BR>geometry={<BR><BR>I<BR><BR>O, 1,
rio<BR><BR>X, 2, 1.0, 1, 90.0<BR><BR>O, 2, ro, 3, 90.0, 1,
0.0<BR><BR>}<BR><BR>basis={<BR><BR>ecp,i,46,4,3;<BR><BR>1;<BR><BR>2, 1.000000,
0.000000;<BR><BR>2;<BR><BR>2, 3.380230, 83.107547; 2, 1.973454,
5.099343;<BR><BR>4;<BR><BR>2, 2.925323, 27.299020; 2, 3.073557,
55.607847;<BR><BR>2, 1.903188, 0.778322; 2, 1.119689,
1.751128;<BR><BR>4;<BR><BR>2, 1.999036, 8.234552; 2, 1.967767,
12.488097;<BR><BR>2, 0.998982, 2.177334; 2, 0.972272,
3.167401;<BR><BR>4;<BR><BR>2, 2.928812, -11.777154; 2, 2.904069,
-15.525522;<BR><BR>2, 0.287352, -0.148550; 2, 0.489380,
-0.273682;<BR><BR>4;<BR><BR>2, 2.925323, sf*-54.598040; 2, 3.073557,
sf*55.607847;<BR><BR>2, 1.903188, sf*-1.556643; 2, 1.119689,
sf*1.751128;<BR><BR>4;<BR><BR>2, 1.999036, sf*-8.234552; 2, 1.967767,
sf*8.325398;<BR><BR>2, 0.998982, sf*-2.177334; 2, 0.972272,
sf*2.111601;<BR><BR>4;<BR><BR>2, 2.928812, sf*7.851436; 2, 2.904069,
sf*-7.762761;<BR><BR>2, 0.287352, sf*0.099033; 2, 0.489380,
sf*-0.136841;<BR><BR>!IODINE s ECP46MDF (6s6p)/[4s4p]<BR><BR>s ,I ,5.311170
,3.762566 ,1.628957 ,1.163541 ,0.289886 ,0.114132;<BR><BR>c ,1.3 ,-0.098005
,0.297109 ,-0.533922;<BR><BR>c ,4.4 ,1.0;<BR><BR>c ,5.5 ,1.0;<BR><BR>c ,6.6
,1.0;<BR><BR>!IODINE p ECP46MDF (6s6p)/[4s4p]<BR><BR>p ,I ,5.727873 ,4.068994
,1.743004 ,0.378180 ,0.162712 ,0.066961;<BR><BR>c ,1.3 ,-0.018074 ,0.062840
,-0.195622;<BR><BR>c ,4.4 ,1.0;<BR><BR>c ,5.5 ,1.0;<BR><BR>c ,6.6 ,1.0;<BR><BR>!
IODINE diffuse + polarization from H. Stoll<BR><BR>! designed for
ECP46MDF<BR><BR>s,I ,0.300000000E-01;<BR><BR>c,1.1, 0.100000000E+01;<BR><BR>p,I
,0.2300000000E-01;<BR><BR>c,1.1, 0.100000000E+01;<BR><BR>d,I
,0.355000000E+00;<BR><BR>c,1.1, 0.100000000E+01;<BR><BR>d,I
,0.1851000000E+00;<BR><BR>c,1.1, 0.100000000E+01;<BR><BR>d,I
,0.1025000000E+00;<BR><BR>c,1.1, 0.100000000E+01;<BR><BR>f,I
,0.433000000E+00;<BR><BR>c,1.1, 0.100000000E+01;<BR><BR>f,I
,0.202600000E+00;<BR><BR>c,1.1, 0.100000000E+01;<BR><BR>!OXYGEN
basis<BR><BR>O=aug-cc-pVDZ;<BR><BR>}<BR><BR>clear,hlsdiag;<BR><BR>hf;<BR><BR>maxit,150;<BR><BR>multi;<BR><BR>occ,8,3,3,0;<BR><BR>core,2,0,0,0;<BR><BR>!spin
1/2<BR><BR>wf,23,1,1;state,1;<BR><BR>wf,23,2,1;state,3;<BR><BR>wf,23,3,1;state,3;<BR><BR>wf,23,4,1;state,2;<BR><BR>!spin
3/2<BR><BR>wf,23,1,3;state,0;<BR><BR>wf,23,2,3;state,1;<BR><BR>wf,23,3,3;state,1;<BR><BR>wf,23,4,3;state,1;<BR><BR>maxiter,150;<BR><BR>multi;<BR><BR>occ,8,3,3,0;<BR><BR>closed,2,0,0,0;<BR><BR>!spin
1/2<BR><BR>wf,23,1,1;state,1;<BR><BR>wf,23,2,1;state,3;<BR><BR>wf,23,3,1;state,3;<BR><BR>wf,23,4,1;state,2;<BR><BR>!spin
3/2<BR><BR>wf,23,1,3;state,0;<BR><BR>wf,23,2,3;state,1;<BR><BR>wf,23,3,3;state,1;<BR><BR>wf,23,4,3;state,1;<BR><BR>maxiter,150;<BR><BR><BR><BR>---<BR><BR><BR><BR><BR>Output
file<BR><BR><BR><BR><BR>Primary working directories: /work3<BR><BR>Secondary
working directories: /work3<BR><BR><BR>blaslib=default<BR><BR>mxmblk= 32 mxmbln=
32 ncache= 4096 mindgm= 16 mindgv= 4 mindgc= 16 mindgl=<BR>16 mindgr= 16
noblas=0 nroll=4 minvec=7<BR><BR>default implementation of scratch
files=df<BR><BR>***,I+O2,full_valence, CASSCF ECP46MDF/aug-cc-pVTZ all spin 1/2
3/2,19e/12o<BR><BR><BR>memory,50,m;<BR><BR><BR>i=1;<BR><BR><BR>rio=4.00;<BR><BR>ro=1.275;<BR><BR><BR>!Iodine
Spin-orbit ECP scaling
factor<BR><BR>sf=1.00;<BR><BR><BR><BR>geometry={<BR><BR>I<BR><BR>O, 1,
rio<BR><BR>X, 2, 1.0, 1, 90.0<BR><BR>O, 2, ro, 3, 90.0, 1,
0.0<BR><BR>}<BR><BR><BR>basis={<BR><BR>ecp,i,46,4,3;<BR><BR>1;<BR><BR>2,
1.000000, 0.000000;<BR><BR>2;<BR><BR>2, 3.380230, 83.107547; 2, 1.973454,
5.099343;<BR><BR>4;<BR><BR>2, 2.925323, 27.299020; 2, 3.073557,
55.607847;<BR><BR>2, 1.903188, 0.778322; 2, 1.119689,
1.751128;<BR><BR>4;<BR><BR>2, 1.999036, 8.234552; 2, 1.967767,
12.488097;<BR><BR>2, 0.998982, 2.177334; 2, 0.972272,
3.167401;<BR><BR>4;<BR><BR>2, 2.928812, -11.777154; 2, 2.904069,
-15.525522;<BR><BR>2, 0.287352, -0.148550; 2, 0.489380,
-0.273682;<BR><BR>4;<BR><BR>2, 2.925323, sf*-54.598040; 2, 3.073557,
sf*55.607847;<BR><BR>2, 1.903188, sf*-1.556643; 2, 1.119689,
sf*1.751128;<BR><BR>4;<BR><BR>2, 1.999036, sf*-8.234552; 2, 1.967767,
sf*8.325398;<BR><BR>2, 0.998982, sf*-2.177334; 2, 0.972272,
sf*2.111601;<BR><BR>4;<BR><BR>2, 2.928812, sf*7.851436; 2, 2.904069,
sf*-7.762761;<BR><BR>2, 0.287352, sf*0.099033; 2, 0.489380,
sf*-0.136841;<BR><BR>!IODINE s ECP46MDF (6s6p)/[4s4p]<BR><BR>s ,I ,5.311170
,3.762566 ,1.628957 ,1.163541 ,0.289886 ,0.114132;<BR><BR>c ,1.3 ,-0.098005
,0.297109 ,-0.533922;<BR><BR>c ,4.4 ,1.0;<BR><BR>c ,5.5 ,1.0;<BR><BR>c ,6.6
,1.0;<BR><BR>!IODINE p ECP46MDF (6s6p)/[4s4p]<BR><BR>p ,I ,5.727873 ,4.068994
,1.743004 ,0.378180 ,0.162712 ,0.066961;<BR><BR>c ,1.3 ,-0.018074 ,0.062840
,-0.195622;<BR><BR>c ,4.4 ,1.0;<BR><BR>c ,5.5 ,1.0;<BR><BR>c ,6.6 ,1.0;<BR><BR>!
IODINE diffuse + polarization from H. Stoll<BR><BR>! designed for
ECP46MDF<BR><BR>s,I ,0.300000000E-01;<BR><BR>c,1.1, 0.100000000E+01;<BR><BR>p,I
,0.2300000000E-01;<BR><BR>c,1.1, 0.100000000E+01;<BR><BR>d,I
,0.355000000E+00;<BR><BR>c,1.1, 0.100000000E+01;<BR><BR>d,I
,0.1851000000E+00;<BR><BR>c,1.1, 0.100000000E+01;<BR><BR>d,I
,0.1025000000E+00;<BR><BR>c,1.1, 0.100000000E+01;<BR><BR>f,I
,0.433000000E+00;<BR><BR>c,1.1, 0.100000000E+01;<BR><BR>f,I
,0.202600000E+00;<BR><BR>c,1.1, 0.100000000E+01;<BR><BR>!OXYGEN
basis<BR><BR>O=aug-cc-pVDZ;<BR><BR>}<BR><BR>clear,hlsdiag;<BR><BR><BR>hf;<BR><BR>maxit,150;<BR><BR><BR><BR>multi;<BR><BR>occ,8,3,3,0;<BR><BR>core,2,0,0,0;<BR><BR>!spin
1/2<BR><BR>wf,23,1,1;state,1;<BR><BR>wf,23,2,1;state,3;<BR><BR>wf,23,3,1;state,3;<BR><BR>wf,23,4,1;state,2;<BR><BR>!spin
3/2<BR><BR>wf,23,1,3;state,0;<BR><BR>wf,23,2,3;state,1;<BR><BR>wf,23,3,3;state,1;<BR><BR>wf,23,4,3;state,1;<BR><BR>maxiter,150;<BR><BR><BR>multi;<BR><BR>occ,8,3,3,0;<BR><BR>closed,2,0,0,0;<BR><BR>!spin
1/2<BR><BR>wf,23,1,1;state,1;<BR><BR>wf,23,2,1;state,3;<BR><BR>wf,23,3,1;state,3;<BR><BR>wf,23,4,1;state,2;<BR><BR>!spin
3/2<BR><BR>wf,23,1,3;state,0;<BR><BR>wf,23,2,3;state,1;<BR><BR>wf,23,3,3;state,1;<BR><BR>wf,23,4,3;state,1;<BR><BR>maxiter,150;<BR><BR><BR><BR>---<BR><BR>Variables
initialized (303), CPU time= .02 sec<BR><BR>Default parameters read. Elapsed
time= .05 sec<BR><BR>Checking input...<BR><BR>Passed<BR><BR>1<BR><BR><BR><BR>***
PROGRAM SYSTEM MOLPRO ***<BR><BR>Copyright, University of Birmingham,
1997<BR><BR>Version 2002.6 linked 12 Mar 2003
13:28:49<BR><BR><BR><BR>****************************************************************************<BR>******************************************************<BR><BR>LABEL
* I+O2,FULL_VALENCE, CASSCF ECP46MDF/AUG-CC-PVTZ ALL SPIN
1/2<BR>3/2,19E/12<BR><BR>AIX-5.1/sp13(43P) 64 bit version DATE: 31-Mar-03 TIME:
20:12:50<BR><BR>****************************************************************************<BR>******************************************************<BR><BR>Patch
level: 0<BR><BR>Modules:
doc<BR><BR>****************************************************************************<BR>******************************************************<BR><BR>SETTING
I = 1.00000000<BR><BR>SETTING RIO = 4.00000000<BR><BR>SETTING RO =
1.27500000<BR><BR>SETTING SF = 1.00000000<BR><BR>Variable memory set to 50000000
words, buffer space 230000 words<BR><BR><BR><BR><BR>Using spherical
harmonics<BR><BR>Library entry O S aug-cc-pVDZ selected for orbital group
2<BR><BR>Library entry O P aug-cc-pVDZ selected for orbital group
2<BR><BR>Library entry O D aug-cc-pVDZ selected for orbital group
2<BR><BR>1PROGRAM * SEWARD (Integral evaluation for generally contracted
gaussian<BR>basis sets) Author: Roland Lindh, 1990<BR><BR>Geometry written to
block 1 of record 700<BR><BR>Orientation using atomic masses<BR><BR>Molecule
type: Linear<BR><BR>Symmetry elements: X,Y<BR><BR>Rotational constants:
5.9771237 5.9771237 .0000000 GHz<BR><BR>Point group
C2v<BR><BR><BR><BR><BR><BR>ATOMIC COORDINATES<BR><BR>NR ATOM CHARGE X Y
Z<BR><BR>1 I 7.00 .000000000 .000000000 -.677112153<BR><BR>2 O 8.00 .000000000
.000000000 3.322887847<BR><BR>3 O 8.00 .000000000 .000000000
2.047887847<BR><BR>Bond lengths in Bohr (Angstrom)<BR><BR>1--2 4.000000000 1--3
2.725000000 2--3 1.275000000<BR><BR>(2.116708996) (1.442008004) (
.674700992)<BR><BR>Bond angles<BR><BR>1--2--3 .00000000 1--3--2 180.00000000
2--1--3 .00000000<BR><BR>NUCLEAR CHARGE: 23<BR><BR>NUMBER OF PRIMITIVE AOS:
140<BR><BR>NUMBER OF SYMMETRY AOS: 127<BR><BR>NUMBER OF CONTRACTIONS: 95 ( 42A1
+ 22B1 + 22B2 + 9A2 )<BR><BR>NUMBER OF CORE ORBITALS: 2 ( 2A1 + 0B1 + 0B2 + 0A2
)<BR><BR>NUMBER OF VALENCE ORBITALS: 12 ( 6A1 + 3B1 + 3B2 + 0A2
)<BR><BR><BR><BR>LX: B2 LY: B1 LZ: A2<BR><BR><BR><BR>NUCLEAR REPULSION ENERGY
84.74653715<BR><BR>EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 2
1 2 1 2 1 2 1 2<BR>1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2<BR><BR>1
2<BR><BR>EXTRA SYMMETRY OF AOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1
1 1 1<BR>1 1<BR><BR>EXTRA SYMMETRY OF AOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 1 2 1 2
1 1 1 1 1 1 1 1<BR>1 1<BR><BR><BR>Eigenvalues of metric<BR><BR>1 .394E-04
.805E-04 .544E-03 .242E-02 .351E-02 .467E-02 .628E-02 .850E-02<BR><BR>2 .868E-03
.173E-02 .136E-01 .327E-01 .437E-01 .773E-01 .118E+00 .179E+00<BR><BR>3 .868E-03
.173E-02 .136E-01 .327E-01 .437E-01 .773E-01 .118E+00 .179E+00<BR><BR>4 .360E-01
.101E+00 .244E+00 .460E+00 .562E+00 .710E+00 .147E+01
.226E+01<BR><BR><BR>Contracted 2-electron integrals neglected if value below
1.0D-12<BR><BR>AO integral compression algorithm 1 Integral accuracy
1.0D-12<BR><BR>18.874 MB (compressed) written to integral file (
68.4%)<BR><BR><BR>NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 2775305. BUFFER
LENGTH: 32768<BR><BR>NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 2775305 RECORD
LENGTH: 524288<BR><BR>Memory used in sort: 3.33 MW<BR><BR>SORT1 READ 3479547.
AND WROTE 2280829. INTEGRALS IN 7 RECORDS. CPU TIME: .97<BR>SEC, REAL TIME: 1.29
SEC<BR><BR>SORT2 READ 2280829. AND WROTE 2775305. INTEGRALS IN 72 RECORDS. CPU
TIME:<BR>.58 SEC, REAL TIME: 1.03 SEC<BR><BR>FILE SIZES: FILE 1: 22.2 MBYTE,
FILE 4: 29.4 MBYTE, TOTAL: 51.6 MBYTE<BR><BR>OPERATOR DM FOR CENTER 0
COORDINATES: .000000 .000000
.000000<BR><BR><BR><BR>****************************************************************************<BR>******************************************************<BR><BR>DATASETS
* FILE NREC LENGTH (MB) RECORD NAMES<BR><BR>1 20 17.82 600 500 700 960 900 950
970 1000 1100 1400<BR><BR>BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S
T<BR><BR>1410 1420 1200 1210 1080 1700 1600 129 1650 1300<BR><BR>V ECP H0 H01
AOSYM OPER SMH P2S MOLCAS ERIS<BR><BR><BR>PROGRAMS * TOTAL INT<BR><BR>CPU TIMES
* 7.03 6.93<BR><BR>REAL TIME * 9.23 SEC<BR><BR>DISK USED * 52.04
MB<BR><BR>****************************************************************************<BR>******************************************************<BR><BR>1PROGRAM
* RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner<BR><BR><BR><BR>NUMBER OF
ELECTRONS: 12+ 11-<BR><BR>CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07
(Energy)<BR><BR>MAX. NUMBER OF ITERATIONS: 150<BR><BR>INTERPOLATION TYPE:
DIIS<BR><BR>INTERPOLATION STEPS: 2 (START) 1 (STEP)<BR><BR>LEVEL SHIFTS: -.30
(CLOSED) .00 (OPEN)<BR><BR><BR><BR><BR><BR><BR>Atomic density guess not
implemented for ECPs<BR><BR>Molecular orbital dump at record
2100.2<BR><BR>ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS<BR><BR>1
.000D+00 .000D+00 -109.91159793 492.754233 .000000 .000000 -22.182160 0<BR><BR>2
.000D+00 .226D+00 -151.33185723 262.768156 .000000 .000000 14.222191 0<BR><BR>3
.642D+01 .121D+00 -139.89328136 376.152759 .000000 .000000 -29.455270 1<BR><BR>4
.119D+01 .190D+00 -104.64489079 187.431113 .000000 .000000 54.799572 1<BR><BR>5
.158D+01 .223D+00 -152.62117709 336.491253 .000000 .000000 -13.732105 2<BR><BR>6
.706D+00 .108D+00 -156.97342928 291.015534 .000000 .000000 -6.107262 3<BR><BR>7
.278D+00 .411D-01 -157.74712587 274.385837 .000000 .000000 .820170 4<BR><BR>8
.270D+00 .829D-02 -157.78558380 270.214450 .000000 .000000 2.477758 5<BR><BR>9
.565D-01 .418D-02 -157.79327303 270.130128 .000000 .000000 2.686775 6<BR><BR>10
.320D-01 .284D-02 -157.79764151 270.993619 .000000 .000000 2.581439 7<BR><BR>11
.272D-01 .315D-03 -157.79776461 271.030955 .000000 .000000 2.571338 8<BR><BR>12
.228D-02 .149D-03 -157.79781883 271.025879 .000000 .000000 2.587778 9<BR><BR>13
.261D-02 .564D-04 -157.79783489 271.033659 .000000 .000000 2.601396 7<BR><BR>14
.346D-02 .243D-04 -157.79783763 271.043682 .000000 .000000 2.606206 7<BR><BR>15
.182D-02 .848D-05 -157.79783799 271.045796 .000000 .000000 2.608632 8<BR><BR>16
.649D-03 .219D-05 -157.79783801 271.046571 .000000 .000000 2.609031 8<BR><BR>17
.115D-03 .732D-06 -157.79783801 271.046769 .000000 .000000 2.609166 7<BR><BR>18
.445D-04 .288D-06 -157.79783801 271.046832 .000000 .000000 2.609182 8<BR><BR>19
.123D-04 .820D-07 -157.79783801 271.046856 .000000 .000000 2.609193 8<BR><BR>20
.504D-05 .360D-07 -157.79783801 271.046853 .000000 .000000 2.609194
0<BR><BR><BR>Final alpha occupancy: 7 2 2 1<BR><BR>Final beta occupancy: 6 2 2
1<BR><BR>!RHF STATE 1.1 ENERGY -157.79783801<BR><BR>Nuclear energy
84.74653715<BR><BR>One-electron energy -378.06780189<BR><BR>Two-electron energy
135.52342674<BR><BR>Virial quotient -.98230413<BR><BR>!RHF STATE 1.1 DIPOLE
MOMENTS: .00000000 .00000000
2.60919405<BR><BR><BR><BR>****************************************************************************<BR>******************************************************<BR><BR>DATASETS
* FILE NREC LENGTH (MB) RECORD NAMES<BR><BR>1 20 17.82 600 500 700 960 900 950
970 1000 1100 1400<BR><BR>BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S
T<BR><BR>1410 1420 1200 1210 1080 1700 1600 129 1650 1300<BR><BR>V ECP H0 H01
AOSYM OPER SMH P2S MOLCAS ERIS<BR><BR><BR>2 3 .33 700 1000 2100<BR><BR>GEOM
BASIS RHF<BR><BR><BR>PROGRAMS * TOTAL HF-SCF INT<BR><BR>CPU TIMES * 12.10 5.06
6.93<BR><BR>REAL TIME * 15.43 SEC<BR><BR>DISK USED * 52.04
MB<BR><BR>****************************************************************************<BR>******************************************************<BR><BR>1PROGRAM
* MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles,<BR>H.-J. Werner
(1984) S.T. Elbert (1988)<BR><BR><BR><BR>Number of core orbitals: 2 ( 2 0 0 0
)<BR><BR>Number of active orbitals: 12 ( 6 3 3 0 )<BR><BR>Number of external
orbitals: 81 ( 34 19 19 9 )<BR><BR>State symmetry 1<BR><BR>Number of electrons:
19 Spin symmetry=Doublet Space symmetry=1<BR><BR>Number of states:
1<BR><BR>Number of CSFs: 2238 ( 3642 determinants, 14520 intermediate
states)<BR><BR>State symmetry 2<BR><BR>Number of electrons: 19 Spin
symmetry=Doublet Space symmetry=2<BR><BR>Number of states: 3<BR><BR>Number of
CSFs: 2145 ( 3630 determinants, 14520 intermediate states)<BR><BR>State symmetry
3<BR><BR>Number of electrons: 19 Spin symmetry=Doublet Space
symmetry=3<BR><BR>Number of states: 3<BR><BR>Number of CSFs: 2145 ( 3630
determinants, 14520 intermediate states)<BR><BR>State symmetry 4<BR><BR>Number
of electrons: 19 Spin symmetry=Doublet Space symmetry=4<BR><BR>Number of states:
2<BR><BR>Number of CSFs: 2052 ( 3618 determinants, 14520 intermediate
states)<BR><BR>State symmetry 5<BR><BR>Number of electrons: 19 Spin
symmetry=Quartet Space symmetry=1<BR><BR>Number of states: 0<BR><BR>Number of
CSFs: 1224 ( 1404 determinants, 5940 intermediate states)<BR><BR>State symmetry
6<BR><BR>Number of electrons: 19 Spin symmetry=Quartet Space
symmetry=2<BR><BR>Number of states: 1<BR><BR>Number of CSFs: 1287 ( 1485
determinants, 5940 intermediate states)<BR><BR>State symmetry 7<BR><BR>Number of
electrons: 19 Spin symmetry=Quartet Space symmetry=3<BR><BR>Number of states:
1<BR><BR>Number of CSFs: 1287 ( 1485 determinants, 5940 intermediate
states)<BR><BR>State symmetry 8<BR><BR>Number of electrons: 19 Spin
symmetry=Quartet Space symmetry=4<BR><BR>Number of states: 1<BR><BR>Number of
CSFs: 1350 ( 1566 determinants, 5940 intermediate states)<BR><BR>Iteration
controls:<BR><BR>1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24
25 26 27 28<BR>29 30 31 32 33 34 35 36 37 38 39<BR><BR>DIAGCI T F F F F F F F F
F F F F F F F F F F F F F F F F F F F F F F F F F F<BR>F F F F<BR><BR>WERNER T T
T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T<BR>T T T
T<BR><BR>INTERNAL F T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T
T T T<BR>T T T T T<BR><BR><BR>Valence orbitals read from record 2100.2
Type=RHF/CANONICAL (state 1.1)<BR><BR>Frozen core orbitals read from record
2100.2 Type=RHF/CANONICAL (state 1.1)<BR><BR>EXTRA SYMMETRY OF MOS IN SYMMETRY
1: 0 0 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1<BR>2 1 1 1 1 2 2 1 2 1 1 1 2 1 1 1 2
1 1 1<BR><BR>1 1<BR><BR>*** IN SYMMETRY 2 ORBITAL 1 SYMMETRY CONTAMINATION OF
.744D-03 HAS BEEN<BR>REMOVED<BR><BR>*** IN SYMMETRY 2 ORBITAL 2 SYMMETRY
CONTAMINATION OF .719D-02 HAS BEEN<BR>REMOVED<BR><BR>*** IN SYMMETRY 2 ORBITAL 3
SYMMETRY CONTAMINATION OF .383D-02 HAS BEEN<BR>REMOVED<BR><BR>EXTRA SYMMETRY OF
MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1<BR>1 1<BR><BR>*** IN
SYMMETRY 3 ORBITAL 1 SYMMETRY CONTAMINATION OF .744D-03 HAS
BEEN<BR>REMOVED<BR><BR>*** IN SYMMETRY 3 ORBITAL 2 SYMMETRY CONTAMINATION OF
.719D-02 HAS BEEN<BR>REMOVED<BR><BR>*** IN SYMMETRY 3 ORBITAL 3 SYMMETRY
CONTAMINATION OF .383D-02 HAS BEEN<BR>REMOVED<BR><BR>EXTRA SYMMETRY OF MOS IN
SYMMETRY 3: 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1<BR>1 1<BR><BR>Wavefunction
dump at record 2140.2<BR><BR>Convergence thresholds .10E-01 (gradient) .10E-05
(energy) .10E-02 (step<BR>length)<BR><BR>Weight factors for state symmetry 1:
.07692<BR><BR>Weight factors for state symmetry 2: .07692 .07692
.07692<BR><BR>Weight factors for state symmetry 3: .07692 .07692
.07692<BR><BR>Weight factors for state symmetry 4: .07692 .07692<BR><BR>Weight
factors for state symmetry 5:<BR><BR>Weight factors for state symmetry 6:
.07692<BR><BR>Weight factors for state symmetry 7: .07692<BR><BR>Weight factors
for state symmetry 8: .07692<BR><BR>Number of orbital rotations 318 ( 0
Core/Active 0 Core/Virtual 0<BR>Active/Active 318 Active/Virtual)<BR><BR>Total
number of variables = 37512<BR><BR><BR><BR>ITER. MIC NCI NEG ENERGY(VAR)
ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB)<BR>GRAD(CI) STEP
TIME<BR><BR><BR><BR>ERROR EXIT<BR><BR>CURRENT STACK:
MAIN<BR><BR><BR><BR>****************************************************************************<BR>******************************************************<BR><BR>DATASETS
* FILE NREC LENGTH (MB) RECORD NAMES<BR><BR>1 21 20.15 600 500 700 960 900 950
970 1000 1100 1400<BR><BR>BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S
T<BR><BR>1410 1420 1200 1210 1080 1700 1600 129 1650 1300<BR><BR>V ECP H0 H01
AOSYM OPER SMH P2S MOLCAS ERIS<BR><BR>1380<BR><BR>JKOP<BR><BR><BR>2 4 .41 700
1000 2100 2140<BR><BR>GEOM BASIS RHF MCSCF<BR><BR><BR>4 1 .30
3000<BR><BR>MCVECT<BR><BR><BR>5 8 3.31 4000 4001 4002 4101 4102 4003 4103
4004<BR><BR><BR>6 4 1.70 4000 4001 4101 4002<BR><BR><BR>8 25 7.68 4100 4201 4301
4501 4202 4302 4502 4203 4303 4503<BR><BR>4204 4304 4504 4205 4305 4505 4206
4306 4506 4207<BR><BR>4307 4507 4208 4308 4508<BR><BR><BR>PROGRAMS * TOTAL MULTI
HF-SCF INT<BR><BR>CPU TIMES * 14.46 2.36 5.06 6.93<BR><BR>REAL TIME * 18.42
SEC<BR><BR>DISK USED * 52.04
MB<BR><BR>****************************************************************************<BR>******************************************************<BR><BR><BR><BR><BR><BR>-----
Original Message -----<BR>From: "Matt Hodges" <</FONT><A
href="mailto:matt@stchem.bham.ac.uk"><FONT face="Times New Roman"
size=3>matt@stchem.bham.ac.uk</FONT></A><FONT face="Times New Roman"
size=3>><BR>To: "Antara Dutta" <</FONT><A
href="mailto:dutta@euch4e.chem.emory.edu"><FONT face="Times New Roman"
size=3>dutta@euch4e.chem.emory.edu</FONT></A><FONT face="Times New Roman"
size=3>><BR>Sent: Tuesday, April 01, 2003 9:37 AM<BR>Subject: Re: error
message<BR><BR><BR>> >>>>> Antara Dutta
writes:<BR>><BR>> > I'm new to Molpro and I'm getting an error
message while running<BR>> > my input. The message is " CURRENT
STACK: MAIN"<BR>><BR>> Antara,<BR>><BR>> This is not sufficient
information for us to be able to help you.<BR>> Please post to the
list:<BR>><BR>> (1) The version of Molpro that you are using;<BR>> (2)
The Molpro output immediately before the failure of the job;<BR>> (3) Your
input file.<BR>><BR>> Thanks,<BR>><BR>> Matt<BR>><BR>>
--<BR>> Dr. Matt Hodges<BR>> School of Chemical Sciences<BR>>
University of Birmingham</FONT><BR></FONT></DIV></BODY></HTML>