error message

[Antara Dutta]

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" <[EMAIL PROTECTED]> To: "Antara Dutta" <[EMAIL PROTECTED]> 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