error message

Tue Apr 1 19:30:18 BST 2003

Thanks for the response. 

I'm using Molpro 2002.6 version.

below is the input & output file

Input file

***,I+O2,full_valence, CASSCF ECP46MDF/aug-cc-pVTZ all spin 1/2 3/2,19e/12o

memory,50,m;

i=1;

rio=4.00;

ro=1.275;

!Iodine Spin-orbit ECP scaling factor

sf=1.00;

geometry={

I

O, 1, rio

X, 2, 1.0, 1, 90.0

O, 2, ro, 3, 90.0, 1, 0.0

}

basis={

ecp,i,46,4,3;

1;

2, 1.000000, 0.000000;

2;

2, 3.380230, 83.107547; 2, 1.973454, 5.099343;

4;

2, 2.925323, 27.299020; 2, 3.073557, 55.607847;

2, 1.903188, 0.778322; 2, 1.119689, 1.751128;

4;

2, 1.999036, 8.234552; 2, 1.967767, 12.488097;

2, 0.998982, 2.177334; 2, 0.972272, 3.167401;

4;

2, 2.928812, -11.777154; 2, 2.904069, -15.525522;

2, 0.287352, -0.148550; 2, 0.489380, -0.273682;

4;

2, 2.925323, sf*-54.598040; 2, 3.073557, sf*55.607847;

2, 1.903188, sf*-1.556643; 2, 1.119689, sf*1.751128;

4;

2, 1.999036, sf*-8.234552; 2, 1.967767, sf*8.325398;

2, 0.998982, sf*-2.177334; 2, 0.972272, sf*2.111601;

4;

2, 2.928812, sf*7.851436; 2, 2.904069, sf*-7.762761;

2, 0.287352, sf*0.099033; 2, 0.489380, sf*-0.136841;

!IODINE s ECP46MDF (6s6p)/[4s4p]

s ,I ,5.311170 ,3.762566 ,1.628957 ,1.163541 ,0.289886 ,0.114132;

c ,1.3 ,-0.098005 ,0.297109 ,-0.533922;

c ,4.4 ,1.0;

c ,5.5 ,1.0;

c ,6.6 ,1.0;

!IODINE p ECP46MDF (6s6p)/[4s4p]

p ,I ,5.727873 ,4.068994 ,1.743004 ,0.378180 ,0.162712 ,0.066961;

c ,1.3 ,-0.018074 ,0.062840 ,-0.195622;

c ,4.4 ,1.0;

c ,5.5 ,1.0;

c ,6.6 ,1.0;

! IODINE diffuse + polarization from H. Stoll

! designed for ECP46MDF

s,I ,0.300000000E-01;

c,1.1, 0.100000000E+01;

p,I ,0.2300000000E-01;

c,1.1, 0.100000000E+01;

d,I ,0.355000000E+00;

c,1.1, 0.100000000E+01;

d,I ,0.1851000000E+00;

c,1.1, 0.100000000E+01;

d,I ,0.1025000000E+00;

c,1.1, 0.100000000E+01;

f,I ,0.433000000E+00;

c,1.1, 0.100000000E+01;

f,I ,0.202600000E+00;

c,1.1, 0.100000000E+01;

!OXYGEN basis

O=aug-cc-pVDZ;

}

clear,hlsdiag;

hf;

maxit,150;

multi;

occ,8,3,3,0;

core,2,0,0,0;

!spin 1/2

wf,23,1,1;state,1;

wf,23,2,1;state,3;

wf,23,3,1;state,3;

wf,23,4,1;state,2;

!spin 3/2

wf,23,1,3;state,0;

wf,23,2,3;state,1;

wf,23,3,3;state,1;

wf,23,4,3;state,1;

maxiter,150;

multi;

occ,8,3,3,0;

closed,2,0,0,0;

!spin 1/2

wf,23,1,1;state,1;

wf,23,2,1;state,3;

wf,23,3,1;state,3;

wf,23,4,1;state,2;

!spin 3/2

wf,23,1,3;state,0;

wf,23,2,3;state,1;

wf,23,3,3;state,1;

wf,23,4,3;state,1;

maxiter,150;

---

Output file

Primary working directories: /work3

Secondary working directories: /work3

blaslib=default

mxmblk= 32 mxmbln= 32 ncache= 4096 mindgm= 16 mindgv= 4 mindgc= 16 mindgl=
16 mindgr= 16 noblas=0 nroll=4 minvec=7

default implementation of scratch files=df

***,I+O2,full_valence, CASSCF ECP46MDF/aug-cc-pVTZ all spin 1/2 3/2,19e/12o

memory,50,m;

i=1;

rio=4.00;

ro=1.275;

!Iodine Spin-orbit ECP scaling factor

sf=1.00;

geometry={

I

O, 1, rio

X, 2, 1.0, 1, 90.0

O, 2, ro, 3, 90.0, 1, 0.0

}

basis={

ecp,i,46,4,3;

1;

2, 1.000000, 0.000000;

2;

2, 3.380230, 83.107547; 2, 1.973454, 5.099343;

4;

2, 2.925323, 27.299020; 2, 3.073557, 55.607847;

2, 1.903188, 0.778322; 2, 1.119689, 1.751128;

4;

2, 1.999036, 8.234552; 2, 1.967767, 12.488097;

2, 0.998982, 2.177334; 2, 0.972272, 3.167401;

4;

2, 2.928812, -11.777154; 2, 2.904069, -15.525522;

2, 0.287352, -0.148550; 2, 0.489380, -0.273682;

4;

2, 2.925323, sf*-54.598040; 2, 3.073557, sf*55.607847;

2, 1.903188, sf*-1.556643; 2, 1.119689, sf*1.751128;

4;

2, 1.999036, sf*-8.234552; 2, 1.967767, sf*8.325398;

2, 0.998982, sf*-2.177334; 2, 0.972272, sf*2.111601;

4;

2, 2.928812, sf*7.851436; 2, 2.904069, sf*-7.762761;

2, 0.287352, sf*0.099033; 2, 0.489380, sf*-0.136841;

!IODINE s ECP46MDF (6s6p)/[4s4p]

s ,I ,5.311170 ,3.762566 ,1.628957 ,1.163541 ,0.289886 ,0.114132;

c ,1.3 ,-0.098005 ,0.297109 ,-0.533922;

c ,4.4 ,1.0;

c ,5.5 ,1.0;

c ,6.6 ,1.0;

!IODINE p ECP46MDF (6s6p)/[4s4p]

p ,I ,5.727873 ,4.068994 ,1.743004 ,0.378180 ,0.162712 ,0.066961;

c ,1.3 ,-0.018074 ,0.062840 ,-0.195622;

c ,4.4 ,1.0;

c ,5.5 ,1.0;

c ,6.6 ,1.0;

! IODINE diffuse + polarization from H. Stoll

! designed for ECP46MDF

s,I ,0.300000000E-01;

c,1.1, 0.100000000E+01;

p,I ,0.2300000000E-01;

c,1.1, 0.100000000E+01;

d,I ,0.355000000E+00;

c,1.1, 0.100000000E+01;

d,I ,0.1851000000E+00;

c,1.1, 0.100000000E+01;

d,I ,0.1025000000E+00;

c,1.1, 0.100000000E+01;

f,I ,0.433000000E+00;

c,1.1, 0.100000000E+01;

f,I ,0.202600000E+00;

c,1.1, 0.100000000E+01;

!OXYGEN basis

O=aug-cc-pVDZ;

}

clear,hlsdiag;

hf;

maxit,150;

multi;

occ,8,3,3,0;

core,2,0,0,0;

!spin 1/2

wf,23,1,1;state,1;

wf,23,2,1;state,3;

wf,23,3,1;state,3;

wf,23,4,1;state,2;

!spin 3/2

wf,23,1,3;state,0;

wf,23,2,3;state,1;

wf,23,3,3;state,1;

wf,23,4,3;state,1;

maxiter,150;

multi;

occ,8,3,3,0;

closed,2,0,0,0;

!spin 1/2

wf,23,1,1;state,1;

wf,23,2,1;state,3;

wf,23,3,1;state,3;

wf,23,4,1;state,2;

!spin 3/2

wf,23,1,3;state,0;

wf,23,2,3;state,1;

wf,23,3,3;state,1;

wf,23,4,3;state,1;

maxiter,150;

---

Variables initialized (303), CPU time= .02 sec

Default parameters read. Elapsed time= .05 sec

Checking input...

Passed

1

*** PROGRAM SYSTEM MOLPRO ***

Copyright, University of Birmingham, 1997

Version 2002.6 linked 12 Mar 2003 13:28:49

****************************************************************************
******************************************************

LABEL * I+O2,FULL_VALENCE, CASSCF ECP46MDF/AUG-CC-PVTZ ALL SPIN 1/2
3/2,19E/12

AIX-5.1/sp13(43P) 64 bit version DATE: 31-Mar-03 TIME: 20:12:50

****************************************************************************
******************************************************

Patch level: 0

Modules: doc

****************************************************************************
******************************************************

SETTING I = 1.00000000

SETTING RIO = 4.00000000

SETTING RO = 1.27500000

SETTING SF = 1.00000000

Variable memory set to 50000000 words, buffer space 230000 words

Using spherical harmonics

Library entry O S aug-cc-pVDZ selected for orbital group 2

Library entry O P aug-cc-pVDZ selected for orbital group 2

Library entry O D aug-cc-pVDZ selected for orbital group 2

1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian
basis sets) Author: Roland Lindh, 1990

Geometry written to block 1 of record 700

Orientation using atomic masses

Molecule type: Linear

Symmetry elements: X,Y

Rotational constants: 5.9771237 5.9771237 .0000000 GHz

Point group C2v

ATOMIC COORDINATES

NR ATOM CHARGE X Y Z

1 I 7.00 .000000000 .000000000 -.677112153

2 O 8.00 .000000000 .000000000 3.322887847

3 O 8.00 .000000000 .000000000 2.047887847

Bond lengths in Bohr (Angstrom)

1--2 4.000000000 1--3 2.725000000 2--3 1.275000000

(2.116708996) (1.442008004) ( .674700992)

Bond angles

1--2--3 .00000000 1--3--2 180.00000000 2--1--3 .00000000

NUCLEAR CHARGE: 23

NUMBER OF PRIMITIVE AOS: 140

NUMBER OF SYMMETRY AOS: 127

NUMBER OF CONTRACTIONS: 95 ( 42A1 + 22B1 + 22B2 + 9A2 )

NUMBER OF CORE ORBITALS: 2 ( 2A1 + 0B1 + 0B2 + 0A2 )

NUMBER OF VALENCE ORBITALS: 12 ( 6A1 + 3B1 + 3B2 + 0A2 )

LX: B2 LY: B1 LZ: A2

NUCLEAR REPULSION ENERGY 84.74653715

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
1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2

1 2

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
1 1

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
1 1

Eigenvalues of metric

1 .394E-04 .805E-04 .544E-03 .242E-02 .351E-02 .467E-02 .628E-02 .850E-02

2 .868E-03 .173E-02 .136E-01 .327E-01 .437E-01 .773E-01 .118E+00 .179E+00

3 .868E-03 .173E-02 .136E-01 .327E-01 .437E-01 .773E-01 .118E+00 .179E+00

4 .360E-01 .101E+00 .244E+00 .460E+00 .562E+00 .710E+00 .147E+01 .226E+01

Contracted 2-electron integrals neglected if value below 1.0D-12

AO integral compression algorithm 1 Integral accuracy 1.0D-12

18.874 MB (compressed) written to integral file ( 68.4%)

NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 2775305. BUFFER LENGTH: 32768

NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 2775305 RECORD LENGTH: 524288

Memory used in sort: 3.33 MW

SORT1 READ 3479547. AND WROTE 2280829. INTEGRALS IN 7 RECORDS. CPU TIME: .97
SEC, REAL TIME: 1.29 SEC

SORT2 READ 2280829. AND WROTE 2775305. INTEGRALS IN 72 RECORDS. CPU TIME:
.58 SEC, REAL TIME: 1.03 SEC

FILE SIZES: FILE 1: 22.2 MBYTE, FILE 4: 29.4 MBYTE, TOTAL: 51.6 MBYTE

OPERATOR DM FOR CENTER 0 COORDINATES: .000000 .000000 .000000

****************************************************************************
******************************************************

DATASETS * FILE NREC LENGTH (MB) RECORD NAMES

1 20 17.82 600 500 700 960 900 950 970 1000 1100 1400

BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T

1410 1420 1200 1210 1080 1700 1600 129 1650 1300

V ECP H0 H01 AOSYM OPER SMH P2S MOLCAS ERIS

PROGRAMS * TOTAL INT

CPU TIMES * 7.03 6.93

REAL TIME * 9.23 SEC

DISK USED * 52.04 MB

****************************************************************************
******************************************************

1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner

NUMBER OF ELECTRONS: 12+ 11-

CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy)

MAX. NUMBER OF ITERATIONS: 150

INTERPOLATION TYPE: DIIS

INTERPOLATION STEPS: 2 (START) 1 (STEP)

LEVEL SHIFTS: -.30 (CLOSED) .00 (OPEN)

Atomic density guess not implemented for ECPs

Molecular orbital dump at record 2100.2

ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS

1 .000D+00 .000D+00 -109.91159793 492.754233 .000000 .000000 -22.182160 0

2 .000D+00 .226D+00 -151.33185723 262.768156 .000000 .000000 14.222191 0

3 .642D+01 .121D+00 -139.89328136 376.152759 .000000 .000000 -29.455270 1

4 .119D+01 .190D+00 -104.64489079 187.431113 .000000 .000000 54.799572 1

5 .158D+01 .223D+00 -152.62117709 336.491253 .000000 .000000 -13.732105 2

6 .706D+00 .108D+00 -156.97342928 291.015534 .000000 .000000 -6.107262 3

7 .278D+00 .411D-01 -157.74712587 274.385837 .000000 .000000 .820170 4

8 .270D+00 .829D-02 -157.78558380 270.214450 .000000 .000000 2.477758 5

9 .565D-01 .418D-02 -157.79327303 270.130128 .000000 .000000 2.686775 6

10 .320D-01 .284D-02 -157.79764151 270.993619 .000000 .000000 2.581439 7

11 .272D-01 .315D-03 -157.79776461 271.030955 .000000 .000000 2.571338 8

12 .228D-02 .149D-03 -157.79781883 271.025879 .000000 .000000 2.587778 9

13 .261D-02 .564D-04 -157.79783489 271.033659 .000000 .000000 2.601396 7

14 .346D-02 .243D-04 -157.79783763 271.043682 .000000 .000000 2.606206 7

15 .182D-02 .848D-05 -157.79783799 271.045796 .000000 .000000 2.608632 8

16 .649D-03 .219D-05 -157.79783801 271.046571 .000000 .000000 2.609031 8

17 .115D-03 .732D-06 -157.79783801 271.046769 .000000 .000000 2.609166 7

18 .445D-04 .288D-06 -157.79783801 271.046832 .000000 .000000 2.609182 8

19 .123D-04 .820D-07 -157.79783801 271.046856 .000000 .000000 2.609193 8

20 .504D-05 .360D-07 -157.79783801 271.046853 .000000 .000000 2.609194 0

Final alpha occupancy: 7 2 2 1

Final beta occupancy: 6 2 2 1

!RHF STATE 1.1 ENERGY -157.79783801

Nuclear energy 84.74653715

One-electron energy -378.06780189

Two-electron energy 135.52342674

Virial quotient -.98230413

!RHF STATE 1.1 DIPOLE MOMENTS: .00000000 .00000000 2.60919405

****************************************************************************
******************************************************

DATASETS * FILE NREC LENGTH (MB) RECORD NAMES

1 20 17.82 600 500 700 960 900 950 970 1000 1100 1400

BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T

1410 1420 1200 1210 1080 1700 1600 129 1650 1300

V ECP H0 H01 AOSYM OPER SMH P2S MOLCAS ERIS

2 3 .33 700 1000 2100

GEOM BASIS RHF

PROGRAMS * TOTAL HF-SCF INT

CPU TIMES * 12.10 5.06 6.93

REAL TIME * 15.43 SEC

DISK USED * 52.04 MB

****************************************************************************
******************************************************

1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles,
H.-J. Werner (1984) S.T. Elbert (1988)

Number of core orbitals: 2 ( 2 0 0 0 )

Number of active orbitals: 12 ( 6 3 3 0 )

Number of external orbitals: 81 ( 34 19 19 9 )

State symmetry 1

Number of electrons: 19 Spin symmetry=Doublet Space symmetry=1

Number of states: 1

Number of CSFs: 2238 ( 3642 determinants, 14520 intermediate states)

State symmetry 2

Number of electrons: 19 Spin symmetry=Doublet Space symmetry=2

Number of states: 3

Number of CSFs: 2145 ( 3630 determinants, 14520 intermediate states)

State symmetry 3

Number of electrons: 19 Spin symmetry=Doublet Space symmetry=3

Number of states: 3

Number of CSFs: 2145 ( 3630 determinants, 14520 intermediate states)

State symmetry 4

Number of electrons: 19 Spin symmetry=Doublet Space symmetry=4

Number of states: 2

Number of CSFs: 2052 ( 3618 determinants, 14520 intermediate states)

State symmetry 5

Number of electrons: 19 Spin symmetry=Quartet Space symmetry=1

Number of states: 0

Number of CSFs: 1224 ( 1404 determinants, 5940 intermediate states)

State symmetry 6

Number of electrons: 19 Spin symmetry=Quartet Space symmetry=2

Number of states: 1

Number of CSFs: 1287 ( 1485 determinants, 5940 intermediate states)

State symmetry 7

Number of electrons: 19 Spin symmetry=Quartet Space symmetry=3

Number of states: 1

Number of CSFs: 1287 ( 1485 determinants, 5940 intermediate states)

State symmetry 8

Number of electrons: 19 Spin symmetry=Quartet Space symmetry=4

Number of states: 1

Number of CSFs: 1350 ( 1566 determinants, 5940 intermediate states)

Iteration controls:

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
29 30 31 32 33 34 35 36 37 38 39

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
F F F F

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
T T T T

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
T T T T T

Valence orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1)

Frozen core orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1)

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
2 1 1 1 1 2 2 1 2 1 1 1 2 1 1 1 2 1 1 1

1 1

*** IN SYMMETRY 2 ORBITAL 1 SYMMETRY CONTAMINATION OF .744D-03 HAS BEEN
REMOVED

*** IN SYMMETRY 2 ORBITAL 2 SYMMETRY CONTAMINATION OF .719D-02 HAS BEEN
REMOVED

*** IN SYMMETRY 2 ORBITAL 3 SYMMETRY CONTAMINATION OF .383D-02 HAS BEEN
REMOVED

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
1 1

*** IN SYMMETRY 3 ORBITAL 1 SYMMETRY CONTAMINATION OF .744D-03 HAS BEEN
REMOVED

*** IN SYMMETRY 3 ORBITAL 2 SYMMETRY CONTAMINATION OF .719D-02 HAS BEEN
REMOVED

*** IN SYMMETRY 3 ORBITAL 3 SYMMETRY CONTAMINATION OF .383D-02 HAS BEEN
REMOVED

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
1 1

Wavefunction dump at record 2140.2

Convergence thresholds .10E-01 (gradient) .10E-05 (energy) .10E-02 (step
length)

Weight factors for state symmetry 1: .07692

Weight factors for state symmetry 2: .07692 .07692 .07692

Weight factors for state symmetry 3: .07692 .07692 .07692

Weight factors for state symmetry 4: .07692 .07692

Weight factors for state symmetry 5:

Weight factors for state symmetry 6: .07692

Weight factors for state symmetry 7: .07692

Weight factors for state symmetry 8: .07692

Number of orbital rotations 318 ( 0 Core/Active 0 Core/Virtual 0
Active/Active 318 Active/Virtual)

Total number of variables = 37512

ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB)
GRAD(CI) STEP TIME

ERROR EXIT

CURRENT STACK: MAIN

****************************************************************************
******************************************************

DATASETS * FILE NREC LENGTH (MB) RECORD NAMES

1 21 20.15 600 500 700 960 900 950 970 1000 1100 1400

BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T

1410 1420 1200 1210 1080 1700 1600 129 1650 1300

V ECP H0 H01 AOSYM OPER SMH P2S MOLCAS ERIS

1380

JKOP

2 4 .41 700 1000 2100 2140

GEOM BASIS RHF MCSCF

4 1 .30 3000

MCVECT

5 8 3.31 4000 4001 4002 4101 4102 4003 4103 4004

6 4 1.70 4000 4001 4101 4002

8 25 7.68 4100 4201 4301 4501 4202 4302 4502 4203 4303 4503

4204 4304 4504 4205 4305 4505 4206 4306 4506 4207

4307 4507 4208 4308 4508

PROGRAMS * TOTAL MULTI HF-SCF INT

CPU TIMES * 14.46 2.36 5.06 6.93

REAL TIME * 18.42 SEC

DISK USED * 52.04 MB

****************************************************************************
******************************************************

----- Original Message -----
From: "Matt Hodges" <matt at stchem.bham.ac.uk>
To: "Antara Dutta" <dutta at euch4e.chem.emory.edu>
Sent: Tuesday, April 01, 2003 9:37 AM
Subject: Re: error message

> >>>>> Antara Dutta writes:
>
>  > I'm new to Molpro and I'm getting an error message while running
>  > my input. The message is " CURRENT STACK: MAIN"
>
> Antara,
>
> This is not sufficient information for us to be able to help you.
> Please post to the list:
>
> (1) The version of Molpro that you are using;
> (2) The Molpro output immediately before the failure of the job;
> (3) Your input file.
>
> Thanks,
>
> Matt
>
> --
> Dr. Matt Hodges
> School of Chemical Sciences
> University of Birmingham

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