[molpro-user] error while executing ccsd with molpro201.1-13
Hans Vansweevelt
Hans.Vansweevelt at chem.kuleuven.be
Mon May 16 08:29:52 BST 2011
On Wed, May 11, 2011 at 09:09:39AM +0200, Hans Vansweevelt wrote:
> Dear,
>
> while trying to run a ccsd calculation with molpro2010.1-13 (binary), the jobs
> ends with the following error:
>
> Records on file 2
>
> IREC NAME TYPE OFFSET LENGTH IMPLEMENTATION EXT PREV
> PARENT MPP_STATE
> 1 500 VAR 4096. 102002. df 0 0 0
> 1
> 2 610 BASINP 106098. 8192. df 0 0 0
> 1
> 3 700 GEOM 114290. 31374. df 0 0 0
> 1
> 4 1000 BASIS 145664. 7660. df 0 0 0
> 1
> 5 2101 RHF 153324. 109184. df 0 0 0
> 1
>
> READM: RECORD= 2101.2 EXTENSION= 0 OFFSET= 1087. ADDRESS=
> 154411. LEN= 108097 IMPLEMENTATION=df
> CURRENT WRITTEN FILE LENGTH: 209793.TRYING TO READ UP TO ADDRESS: 262508.
> ? Error
> ? Trying to read beyond end of file
> ? The problem occurs in readm
>
> GLOBAL ERROR fehler on processor 0
>
I solved the problem by commenting out the "start,2101.2" line in the rccsd(t)
section input file.
Hans
> (input and output attached).
>
> I don't see any disk full or write problems. Can someone help me to look in the
> right direction ?
>
> Hans
>
> --
> ------------------------------------------------------------------------
> Hans Vansweevelt
> Quantumchemistry and Physicochemistry Hans.Vansweevelt at chem.kuleuven.be
> Celestijnenlaan 200F Tel. : (32) 16 327595
> B-3001 Heverlee Fax. : (32) 16 327992
> Belgium
> ------------------------------------------------------------------------
> ***,feo4
> memory,3000,m
> file,1,feo4-.int,new
> file,2,2A2.wfu,new
>
> geomtyp=xyz
> geometry={
> 5
> feo4- 2A2 geometry Td 1.63A
> fe 0.00000 0.00000 0.00000
> o 0.00000 1.306627 0.923432
> o 0.00000 -1.306627 0.923432
> o 1.306627 0.000000 -0.923432
> o -1.306627 0.000000 -0.923432
> }
>
> basis
> default=avtz-dk
> o=vtz-dk
> s,o,0.0737600
> p,o,0.0597400
> d,o,0.2140000
> f,o,0.5000000
> end
> dkroll=1
>
> {rhf,shiftc=-0.4,shifto=0.0,nitord=50
> wf,58,1,0
> occ,13,7,7,2
> !open,3.4
> maxit,150
> orbprint
> save,2101.2
> !rotate,8.1,11.1,0
> }
>
> put,molden,1A1.molden
>
> {rccsd(t),nocheck
> diis,1,1,5,2
> core,7,3,3,0
> start,2101.2
> maxit,150
> }
>
> Primary working directories : /temp0/hans/molpro/marc
> Secondary working directories : /temp0/hans/molpro/marc
> Wavefunction directory : /home/hans/wfu/
> Main file repository : /temp0/hans/molpro/marc/
>
> ARCHNAME : Linux/x86_64
> FC : /opt/intel/compilerpro-12.0.1.107/bin/intel64/ifort
> FCVERSION : 12.0.0
> BLASLIB :
> id : hanschem
>
> Nodes nprocs
> node151 4
> ga_uses_ma=false, calling ma_init with nominal heap.
> GA-space will be limited to 8.0 MW (determined by -G option)
>
> Using custom tuning parameter for ncache : 12288
> Using custom tuning parameter for mflopdgm : 4050
> Using custom tuning parameter for mflopdgv : 2730
> Using custom tuning parameter for mflopmxm : 4050
> Using custom tuning parameter for mflopmxv : 2730
> Using custom tuning parameter for mindgm : 4
> Using custom tuning parameter for mindgc : 1
> Using DEFAULT tuning parameter for mindgf : 5000
> Using custom tuning parameter for mindgl : 1
> Using custom tuning parameter for mindgr : 1
> Using custom tuning parameter for mindgv : 4
> Using DEFAULT tuning parameter for mincuda : 1000
> Using custom tuning parameter for mxmblk : 64
> Using custom tuning parameter for mxmbln : 64
> Using custom tuning parameter for nroll : 2
> Using customized tuning parameters: mindgm=4; mindgv=4; mindgc=1; mindgr=1; noblas=0; mincuda=1000; minvec=7
> default implementation of scratch files=sf
>
> ***,feo4
> memory,3000,m
> file,1,feo4-.int,new
> file,2,2A2.wfu,new
>
> geomtyp=xyz
> geometry={
> 5
> feo4- 2A2 geometry Td 1.63A
> fe 0.00000 0.00000 0.00000
> o 0.00000 1.306627 0.923432
> o 0.00000 -1.306627 0.923432
> o 1.306627 0.000000 -0.923432
> o -1.306627 0.000000 -0.923432
> }
>
> basis
> default=avtz-dk
> o=vtz-dk
> s,o,0.0737600
> p,o,0.0597400
> d,o,0.2140000
> f,o,0.5000000
> end
> dkroll=1
>
> {rhf,shiftc=-0.4,shifto=0.0,nitord=50
> wf,58,1,0
> occ,13,7,7,2
> !open,3.4
> maxit,150
> orbprint
> save,2101.2
> !rotate,8.1,11.1,0
> }
>
> put,molden,1A1.molden
>
> {rccsd(t),nocheck
> diis,1,1,5,2
> core,7,3,3,0
> start,2101.2
> maxit,150
> }
>
> Fortran compiler diagnostic
> ***************************
>
> integer size 8
> double precision size 8
> real size 8
> logical size 8
>
> diagnostic completed successfully
>
> Variables initialized (664), CPU time= 0.09 sec
> Commands initialized (462), CPU time= 0.01 sec, 486 directives.
> Default parameters read. Elapsed time= 0.13 sec
>
> Using custom tuning parameter for mpplat : 6
> Using custom tuning parameter for mppspeed : 657
> Checking input...
> Passed
> 1
>
>
> *** PROGRAM SYSTEM MOLPRO ***
> Copyright, University College Cardiff Consultants Limited, 2008
>
> Version 2010.1 linked 26 Jan 2011 12:51:57
>
>
> **********************************************************************************************************************************
> LABEL * feo4
> Linux-2.6.26-2-amd64/node151(x86_64) 64 bit mpp version DATE: 10-May-11 TIME: 17:01:07
> **********************************************************************************************************************************
>
> Patch level: 13
> **********************************************************************************************************************************
>
> Variable memory set to 3000000000 words, buffer space 230000 words
>
>
>
> Permanent file 1 feo4-.int assigned. Implementation=df
> Permanent file 2 2a2.wfu assigned. Implementation=df
>
>
>
> **********************************************************************************************************************************
> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
> 1 1 0.03 500
> VAR
>
> 2 1 0.03 500
> VAR
>
> PROGRAMS * TOTAL FILE
> CPU TIMES * 0.25 0.00
> REAL TIME * 0.58 SEC
> DISK USED * 0.13 MB
> **********************************************************************************************************************************
> SETTING GEOMTYP = XYZ
> SETTING BASIS = USERDEF
> SETTING DKROLL = 1.00000000
>
>
> Recomputing integrals since basis changed
>
>
> Using spherical harmonics
>
> Library entry FE S aug-cc-pVTZ-DK selected for orbital group 1
> Library entry FE P aug-cc-pVTZ-DK selected for orbital group 1
> Library entry FE D aug-cc-pVTZ-DK selected for orbital group 1
> Library entry FE F aug-cc-pVTZ-DK selected for orbital group 1
> Library entry FE G aug-cc-pVTZ-DK selected for orbital group 1
> Library entry O S cc-pVTZ-DK selected for orbital group 2
> Library entry O P cc-pVTZ-DK selected for orbital group 2
> Library entry O D cc-pVTZ-DK selected for orbital group 2
> Library entry O F cc-pVTZ-DK 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
>
>
> Point group C2v
>
>
>
> ATOMIC COORDINATES
>
> NR ATOM CHARGE X Y Z
>
> 1 FE 26.00 0.000000000 0.000000000 0.000000000
> 2 O 8.00 0.000000000 2.469167186 1.745033581
> 3 O 8.00 0.000000000 -2.469167186 1.745033581
> 4 O 8.00 2.469167186 0.000000000 -1.745033581
> 5 O 8.00 -2.469167186 0.000000000 -1.745033581
>
> Bond lengths in Bohr (Angstrom)
>
> 1-2 3.023562268 1-3 3.023562268 1-4 3.023562268 1-5 3.023562268
> (1.600000242) (1.600000242) (1.600000242) (1.600000242)
>
> Bond angles
>
> 2-1-3 109.50003894 2-1-4 109.45681341 2-1-5 109.45681341 3-1-4 109.45681341
>
> 3-1-5 109.45681341 4-1-5 109.50003894
>
> NUCLEAR CHARGE: 58
> NUMBER OF PRIMITIVE AOS: 454
> NUMBER OF SYMMETRY AOS: 388
> NUMBER OF CONTRACTIONS: 277 ( 97A1 + 68B1 + 68B2 + 44A2 )
> NUMBER OF CORE ORBITALS: 13 ( 7A1 + 3B1 + 3B2 + 0A2 )
> NUMBER OF VALENCE ORBITALS: 22 ( 9A1 + 5B1 + 5B2 + 3A2 )
>
>
> NUCLEAR REPULSION ENERGY 352.94494578
>
> One-electron integrals computed with SEWARD
>
> 2nd-order Douglas-Kroll-Hess method activated. Optimal DKH parametrization is used.
>
> Computing Douglas-Kroll integrals
>
> AO integral compression algorithm 1 Integral accuracy 1.0D-11
>
> 967.049 MB (compressed) written to integral file ( 49.9%)
>
> Node minimum: 201.064 MB, node maximum: 296.485 MB
>
>
> NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 46959489. BUFFER LENGTH: 32768
> NUMBER OF SEGMENTS: 3 SEGMENT LENGTH: 15994749 RECORD LENGTH: 524288
>
> Memory used in sort: 16.55 MW
>
> SORT1 READ 242369267. AND WROTE 45484759. INTEGRALS IN 132 RECORDS. CPU TIME: 21.51 SEC, REAL TIME: 27.04 SEC
> SORT2 READ 182236641. AND WROTE 187966210. INTEGRALS IN 3308 RECORDS. CPU TIME: 3.14 SEC, REAL TIME: 5.18 SEC
>
> Node minimum: 46956882. Node maximum: 47025991. integrals
>
> OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
>
>
> Eigenvalues of metric
>
> 1 0.235E-04 0.809E-04 0.303E-03 0.414E-03 0.365E-02 0.383E-02 0.392E-02 0.395E-02
> 2 0.235E-04 0.414E-03 0.383E-02 0.392E-02 0.617E-02 0.800E-02 0.813E-02 0.154E-01
> 3 0.235E-04 0.414E-03 0.383E-02 0.392E-02 0.617E-02 0.800E-02 0.813E-02 0.154E-01
> 4 0.395E-02 0.813E-02 0.832E-02 0.379E-01 0.391E-01 0.554E-01 0.580E-01 0.129E+00
>
>
> **********************************************************************************************************************************
> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
> 1 22 4.44 500 610 700 900 950 970 1000 129 960 1700
> VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS OPER
> 1101 1401 1411 1412 1650 1100 1400 1410 1200 1210
> SR EKINR POTR PVPR MOLCAS S EKIN POT H0 H01
> 1080 1600
> AOSYM SMH
>
> 2 4 1.23 500 610 700 1000
> VAR BASINP GEOM BASIS
>
> PROGRAMS * TOTAL INT FILE
> CPU TIMES * 49.85 49.59 0.00
> REAL TIME * 63.24 SEC
> DISK USED * 3.14 GB
> GA USED * 0.00 MB (max) 0.00 MB (current)
> **********************************************************************************************************************************
>
> 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
>
>
> NUMBER OF ELECTRONS: 29+ 29- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet
> CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.16E-07 (Energy)
> MAX. NUMBER OF ITERATIONS: 150
> INTERPOLATION TYPE: DIIS
> INTERPOLATION STEPS: 2 (START) 1 (STEP)
> LEVEL SHIFTS: -0.40 (CLOSED) 0.00 (OPEN)
>
> Number of closed-shell orbitals: 29 ( 13 7 7 2 )
>
>
> Orbital guess generated from atomic densities. Full valence occupancy: 16 8 8 3
>
> Molecular orbital dump at record 2101.2
>
> ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS
> 1 0.000D+00 0.000D+00 -1569.52247981 1832.119225 0.00000 0.00000 0.00000 0
> 2 0.000D+00 0.255D-01 -1566.59635025 2010.529221 0.00000 0.00000 0.00000 1
> 3 0.732D-01 0.637D-01 -1570.24936755 1892.452033 0.00000 0.00000 0.00000 2
> 4 0.520D-01 0.509D-02 -1570.27997315 1883.131790 0.00000 0.00000 0.00000 3
> 5 0.325D-02 0.604D-03 -1570.28290788 1882.822531 0.00000 0.00000 0.00000 4
> 6 0.966D-03 0.484D-03 -1570.28564018 1883.038527 0.00000 0.00000 0.00000 5
> 7 0.898D-03 0.442D-03 -1570.29001309 1883.250597 0.00000 0.00000 0.00000 6
> 8 0.143D-02 0.431D-03 -1570.29511257 1883.254467 0.00000 0.00000 0.00000 6
> 9 0.169D-02 0.422D-03 -1570.30584862 1883.536164 0.00000 0.00000 0.00000 6
> 10 0.365D-02 0.389D-03 -1570.31147937 1889.050170 0.00000 0.00000 0.00000 7
> 11 0.122D-01 0.185D-02 -1570.31854731 1884.105256 0.00000 0.00000 0.00000 8
> 12 0.629D-02 0.167D-03 -1570.31819482 1886.255087 0.00000 0.00000 0.00000 9
> 13 0.468D-02 0.693D-03 -1570.31958039 1883.610814 0.00000 0.00000 0.00000 9
> 14 0.346D-02 0.312D-03 -1570.32013471 1884.672042 0.00000 0.00000 0.00000 9
> 15 0.156D-02 0.857D-04 -1570.32013940 1884.622062 0.00000 0.00000 0.00000 9
> 16 0.329D-04 0.608D-04 -1570.32015773 1884.466015 0.00000 0.00000 0.00000 9
> 17 0.217D-03 0.189D-05 -1570.32015758 1884.445300 0.00000 0.00000 0.00000 9
> 18 0.288D-04 0.610D-05 -1570.32015775 1884.461948 0.00000 0.00000 0.00000 7
> 19 0.228D-04 0.307D-06 -1570.32015775 1884.461190 0.00000 0.00000 0.00000 6
> 20 0.149D-05 0.199D-06 -1570.32015775 1884.461384 0.00000 0.00000 0.00000 0
>
> Final occupancy: 13 7 7 2
>
> !RHF STATE 1.1 Energy -1570.320157753346
> Nuclear energy 352.94494578
> One-electron energy -2865.49579566
> Two-electron energy 942.23069213
> Virial quotient -0.96642805
> !RHF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
> Dipole moment /Debye 0.00000000 0.00000000 0.00000000
>
> ELECTRON ORBITALS
> =================
>
>
> Orb Occ Energy Couls-En Coefficients
>
> 1 1s 1 1s 1 1s 1 1s 1 1s 1 1s 1 1s 1 1s 1 2pz 1 2pz
> 1 2pz 1 2pz 1 2pz 1 2pz 1 2pz 1 3d0 1 3d2+ 1 3d0 1 3d2+ 1 3d0
> 1 3d2+ 1 3d0 1 3d2+ 1 3d0 1 3d2+ 1 4f0 1 4f2+ 1 4f0 1 4f2+ 1 4f0
> 1 4f2+ 1 5g0 1 5g4+ 1 5g2+ 1 5g0 1 5g4+ 1 5g2+ 2 1s 2 1s 2 1s
> 2 1s 2 1s 2 2pz 2 2py 2 2pz 2 2py 2 2pz 2 2py 2 2pz 2 2py
> 2 3d0 2 3d2+ 2 3d1- 2 3d0 2 3d2+ 2 3d1- 2 3d0 2 3d2+ 2 3d1- 2 4f0
> 2 4f2+ 2 4f1- 2 4f3- 2 4f0 2 4f2+ 2 4f1- 2 4f3- 3 1s 3 1s 3 1s
> 3 1s 3 1s 3 2pz 3 2px 3 2pz 3 2px 3 2pz 3 2px 3 2pz 3 2px
> 3 3d0 3 3d2+ 3 3d1+ 3 3d0 3 3d2+ 3 3d1+ 3 3d0 3 3d2+ 3 3d1+ 3 4f0
> 3 4f2+ 3 4f1+ 3 4f3+ 3 4f0 3 4f2+ 3 4f1+ 3 4f3+
>
> 1.1 2 -264.0434 -615.5537 0.984356 -0.176180 -0.000452 0.000342 -0.000304 0.000093 -0.000487 0.000005 0.000000 0.000000
> 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000006 0.000000 0.000015 0.000000
> 0.000018 -0.000001 0.000001 0.000000 0.000005 -0.000004 0.000000 -0.000013 -0.000038 0.000006
> 0.000133 -0.000042 0.000006 0.000008 -0.000009 -0.000013 -0.000053 -0.000075 0.000012 0.000017
> 0.000000 0.000001 -0.000001 0.000000 -0.000008 0.000012 0.000000 -0.000018 0.000026 0.000001
> 0.000002 -0.000001 0.000001 0.000003 0.000006 -0.000003 0.000004 -0.000013 -0.000038 0.000006
> 0.000133 -0.000042 -0.000006 0.000008 0.000009 -0.000013 0.000053 -0.000075 -0.000012 0.000017
> 0.000000 -0.000001 0.000001 0.000000 0.000008 -0.000012 0.000000 0.000018 -0.000026 -0.000001
> 0.000002 -0.000001 -0.000001 -0.000003 0.000006 -0.000003 -0.000004
>
> 2.1 2 -32.8548 -127.0704 0.176158 0.984304 0.004647 -0.001362 0.000094 0.000199 0.000159 0.000019 0.000000 0.000000
> 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 -0.000001 0.000000 -0.000001
> 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 0.000074 0.000000 -0.000055 0.000000
> 0.000229 -0.000162 0.000137 0.000000 0.000046 -0.000039 0.000000 0.000036 0.000097 -0.000017
> 0.000249 0.000267 -0.000015 -0.000021 -0.000025 -0.000035 -0.000033 -0.000047 -0.000033 -0.000047
> 0.000000 -0.000009 0.000013 0.000000 0.000018 -0.000025 0.000000 0.000036 -0.000052 -0.000001
> 0.000003 0.000001 -0.000001 -0.000019 -0.000053 0.000016 -0.000021 0.000036 0.000097 -0.000017
> 0.000249 0.000267 0.000015 -0.000021 0.000025 -0.000035 0.000033 -0.000047 0.000033 -0.000047
> 0.000000 0.000009 -0.000013 0.000000 -0.000018 0.000025 0.000000 -0.000036 0.000052 0.000001
> 0.000003 0.000001 0.000001 0.000019 -0.000053 0.000016 0.000021
>
> 3.1 2 -27.9183 -120.9235 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.999984 0.007711
> -0.000978 0.001352 0.000108 0.000317 -0.000020 0.000000 -0.000590 0.000000 -0.000981 0.000000
> -0.000536 0.000000 0.000652 0.000000 0.000010 -0.000624 0.000000 -0.000088 0.000000 -0.000225
> 0.000000 0.000000 0.000000 0.000009 0.000000 0.000000 -0.000024 0.000013 0.000007 0.000008
> -0.000543 -0.000429 -0.000025 -0.000105 0.000065 0.000094 0.000396 0.000257 0.000113 0.000081
> 0.000002 -0.000001 0.000006 -0.000018 -0.000001 -0.000042 -0.000085 0.000006 -0.000153 0.000002
> 0.000006 -0.000009 0.000000 0.000000 -0.000006 0.000031 0.000019 -0.000013 -0.000007 -0.000008
> 0.000543 0.000429 -0.000025 0.000105 0.000065 -0.000094 0.000396 -0.000257 0.000113 -0.000081
> -0.000002 -0.000001 0.000006 0.000018 -0.000001 -0.000042 0.000085 0.000006 -0.000153 0.000002
> -0.000006 0.000009 0.000000 0.000000 0.000006 -0.000031 0.000019
>
> 4.1 2 -20.7251 -66.1359 -0.000163 -0.000486 -0.001676 -0.001009 -0.001083 -0.000024 0.000643 -0.000172 0.000000 0.000000
> 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 -0.000002 0.000000 -0.000001
> 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000043 0.000000 -0.000461 0.000000
> -0.000656 -0.000002 0.000001 0.000000 -0.000173 0.000146 0.000000 0.706403 -0.002102 0.000588
> 0.002166 -0.000646 -0.001275 -0.001804 0.001145 0.001621 -0.000193 -0.000275 -0.000058 -0.000083
> 0.000000 0.000033 -0.000046 0.000000 0.000236 -0.000333 0.000000 -0.000336 0.000474 -0.000022
> -0.000095 0.000019 -0.000024 -0.000010 0.000135 0.000009 -0.000011 0.706404 -0.002102 0.000588
> 0.002166 -0.000646 0.001275 -0.001804 -0.001145 0.001621 0.000193 -0.000275 0.000058 -0.000083
> 0.000000 -0.000033 0.000046 0.000000 -0.000236 0.000333 0.000000 0.000336 -0.000474 0.000022
> -0.000095 0.000019 0.000024 0.000010 0.000135 0.000009 0.000011
>
> 5.1 2 -20.7251 -66.1358 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000070 -0.000280
> -0.026644 0.018323 -0.000553 0.009131 -0.000026 0.000000 -0.001820 0.000000 -0.002650 0.000000
> -0.000844 0.000000 0.002702 0.000000 -0.000177 0.000031 0.000000 -0.000261 0.000000 -0.000976
> 0.000000 0.000000 0.000000 -0.000009 0.000000 0.000000 -0.000226 0.706383 -0.002133 0.000665
> 0.001587 0.000593 -0.001325 -0.001849 0.001300 0.001810 0.001162 0.000421 -0.000242 -0.000307
> 0.000015 0.000036 -0.000025 -0.000080 0.000251 -0.000479 -0.000116 -0.000230 -0.000397 -0.000011
> -0.000025 0.000015 -0.000035 -0.000077 -0.000090 0.000058 0.000064 -0.706383 0.002133 -0.000665
> -0.001587 -0.000593 -0.001325 0.001849 0.001300 -0.001810 0.001162 -0.000421 -0.000242 0.000307
> -0.000015 0.000036 -0.000025 0.000080 0.000251 -0.000479 0.000116 -0.000230 -0.000397 -0.000011
> 0.000025 -0.000015 -0.000035 -0.000077 0.000090 -0.000058 0.000064
>
> 6.1 2 -4.5817 -47.4901 -0.000881 -0.006241 0.991408 -0.056231 0.009932 -0.019091 0.051892 -0.000646 0.000000 0.000000
> 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 0.000001
> 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 0.000724 0.000000 -0.002314 0.000000
> -0.001424 -0.000872 0.000737 0.000000 -0.001333 0.001127 0.000000 -0.000197 0.008917 -0.000495
> -0.006978 0.002011 -0.003768 -0.005330 -0.000128 -0.000181 0.003062 0.004336 -0.000534 -0.000754
> 0.000000 -0.000356 0.000503 0.000000 -0.000542 0.000766 0.000001 0.000734 -0.001036 0.000170
> 0.000308 -0.000147 0.000190 -0.000059 -0.000098 0.000051 -0.000067 -0.000197 0.008917 -0.000495
> -0.006978 0.002011 0.003768 -0.005330 0.000128 -0.000181 -0.003062 0.004336 0.000534 -0.000754
> 0.000000 0.000356 -0.000503 0.000000 0.000542 -0.000766 0.000001 -0.000734 0.001036 -0.000170
> 0.000308 -0.000147 -0.000190 0.000059 -0.000098 0.000051 0.000067
>
> 7.1 2 -3.0802 -43.8687 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.007876 0.992136
> -0.255552 0.179683 -0.037295 0.079145 -0.000144 0.000000 -0.000445 0.000000 -0.013089 0.000000
> -0.001153 0.000000 0.007328 0.000000 -0.000146 -0.004737 0.000000 -0.006427 0.000000 -0.000851
> 0.000000 0.000000 0.000000 -0.000246 0.000000 0.000000 -0.002160 -0.000956 0.026212 -0.000830
> -0.010894 -0.000836 -0.006378 -0.019821 0.000277 -0.000547 0.004196 0.008713 -0.000216 0.000212
> -0.000327 -0.000899 0.000829 -0.001161 -0.002627 0.002107 0.000554 0.000970 -0.001336 0.000518
> 0.000702 0.000082 0.000577 0.000312 0.000683 -0.000019 0.000624 0.000956 -0.026212 0.000830
> 0.010894 0.000836 -0.006378 0.019821 0.000277 0.000547 0.004196 -0.008713 -0.000216 -0.000212
> 0.000327 -0.000899 0.000829 0.001161 -0.002627 0.002107 -0.000554 0.000970 -0.001336 0.000518
> -0.000702 -0.000082 0.000577 0.000312 -0.000683 0.000019 0.000624
>
> 8.1 2 -1.3723 -22.6424 -0.006141 -0.018745 -0.132797 0.107613 0.064764 -0.009871 0.056051 -0.008244 0.000000 0.000000
> 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000091 0.000000 -0.000022 0.000000 -0.000005
> 0.000000 -0.000005 0.000000 -0.000005 0.000000 0.000000 -0.003281 0.000000 -0.012597 0.000000
> -0.021516 -0.000296 0.000251 0.000000 -0.001537 0.001300 0.000000 -0.002791 0.660713 -0.002383
> -0.034213 -0.017219 -0.030973 -0.043791 -0.003497 -0.004946 0.004195 0.005916 0.002088 0.002939
> 0.000000 -0.000523 0.000741 -0.000001 -0.003868 0.005467 0.000000 -0.003144 0.004437 0.000273
> 0.000009 -0.000236 0.000304 0.000996 0.004189 -0.000862 0.001118 -0.002791 0.660713 -0.002383
> -0.034213 -0.017219 0.030973 -0.043791 0.003497 -0.004946 -0.004195 0.005916 -0.002088 0.002939
> 0.000000 0.000523 -0.000741 -0.000001 0.003868 -0.005467 0.000000 0.003144 -0.004437 -0.000273
> 0.000009 -0.000236 -0.000304 -0.000996 0.004189 -0.000862 -0.001118
>
> 9.1 2 -1.3507 -23.3302 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.004066 -0.135175
> -0.248879 0.201562 0.009206 0.079963 0.000045 0.000000 -0.220404 0.000000 0.000547 0.000000
> 0.001643 0.000000 0.017428 0.000000 -0.000554 -0.001063 0.000000 -0.006003 0.000000 -0.007951
> 0.000000 0.000000 0.000000 -0.000603 0.000000 0.000000 -0.001808 -0.003383 0.661490 -0.001655
> -0.006111 0.019438 -0.028226 -0.035589 -0.003329 -0.005048 0.003609 -0.005404 -0.000873 -0.002585
> 0.000273 -0.000681 0.000992 0.000324 -0.004972 0.006279 -0.001926 -0.002372 -0.000703 0.000229
> 0.001003 -0.000659 0.000546 0.000924 0.001634 -0.000795 0.001254 0.003383 -0.661490 0.001655
> 0.006111 -0.019438 -0.028226 0.035589 -0.003329 0.005048 0.003609 0.005404 -0.000873 0.002585
> -0.000273 -0.000681 0.000992 -0.000324 -0.004972 0.006279 0.001926 -0.002372 -0.000703 0.000229
> -0.001003 0.000659 0.000546 0.000924 -0.001634 0.000795 0.001254
>
> 10.1 2 -0.7932 -30.5221 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000320 -0.014916
> -0.221202 0.128830 -0.013881 0.083310 -0.000302 0.000000 0.792508 0.000000 -0.047893 0.000000
> -0.009331 0.000000 0.000445 0.000000 -0.000962 0.001629 0.000000 0.008863 0.000000 0.009525
> 0.000000 0.000000 0.000000 0.000408 0.000000 0.000000 -0.000779 0.001954 0.187600 0.002720
> 0.061751 0.035520 0.320116 0.083040 0.001721 0.000100 -0.020070 -0.016826 -0.008357 -0.004412
> -0.002649 0.001942 -0.004901 -0.009697 0.006054 -0.015194 -0.002455 0.002429 -0.005241 0.000029
> -0.002517 0.003287 -0.000748 -0.000633 -0.002967 0.003349 -0.001909 -0.001954 -0.187600 -0.002720
> -0.061751 -0.035520 0.320116 -0.083040 0.001721 -0.000100 -0.020070 0.016826 -0.008357 0.004412
> 0.002649 0.001942 -0.004901 0.009697 0.006054 -0.015194 0.002455 0.002429 -0.005241 0.000029
> 0.002517 -0.003287 -0.000748 -0.000633 0.002967 -0.003349 -0.001909
>
> 11.1 2 -0.6890 -23.2960 0.000003 0.000008 0.000046 -0.000045 -0.000076 0.000014 -0.000065 0.000003 0.000000 0.000000
> 0.000000 0.000000 0.000000 0.000000 0.000000 0.444600 0.000000 0.048362 0.000000 0.005614
> 0.000000 -0.062157 0.000000 -0.003266 0.000000 0.000000 0.000001 0.000000 -0.000004 0.000000
> 0.000004 -0.000406 -0.000480 0.000000 -0.002195 -0.002591 0.000000 0.000000 0.000124 0.000003
> 0.000059 0.000023 0.451711 -0.318888 0.002681 -0.001893 0.004929 -0.003525 0.014221 -0.010055
> -0.003697 -0.002801 -0.001987 -0.014803 -0.009788 -0.006944 -0.007022 -0.005337 -0.003780 0.001010
> -0.000004 0.004032 0.002215 0.001988 -0.000006 0.003550 0.000964 0.000000 0.000124 0.000003
> 0.000059 0.000023 -0.451711 -0.318888 -0.002681 -0.001893 -0.004929 -0.003525 -0.014221 -0.010055
> -0.003697 0.002801 0.001987 -0.014803 0.009788 0.006944 -0.007022 0.005337 0.003780 -0.001010
> -0.000004 0.004032 -0.002215 -0.001988 -0.000006 0.003550 -0.000964
>
> 12.1 2 -0.5955 -20.8981 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.005585 0.119341
> 0.729345 -0.601222 0.000203 -0.232296 -0.000131 0.000000 0.213975 0.000000 -0.026652 0.000000
> -0.004375 0.000000 -0.011953 0.000000 0.002425 -0.000784 0.000000 -0.004806 0.000000 -0.009170
> 0.000000 0.000000 0.000000 0.000502 0.000000 0.000000 0.006641 0.001063 0.096262 0.002004
> 0.026170 -0.016953 -0.338159 0.518262 -0.000588 0.003725 -0.027012 0.005948 -0.005736 0.023037
> 0.002377 0.002971 -0.000881 0.010170 0.009943 -0.001440 0.013573 0.003562 0.007970 -0.001360
> -0.001069 -0.001773 -0.002014 -0.002299 -0.001596 -0.002874 -0.001119 -0.001063 -0.096262 -0.002004
> -0.026170 0.016953 -0.338159 -0.518262 -0.000588 -0.003725 -0.027012 -0.005948 -0.005736 -0.023037
> -0.002377 0.002971 -0.000881 -0.010170 0.009943 -0.001440 -0.013573 0.003562 0.007970 -0.001360
> 0.001069 0.001773 -0.002014 -0.002299 0.001596 0.002874 -0.001119
>
> 13.1 2 -0.5242 -20.7901 0.005556 0.016825 0.085002 -0.527829 -0.143079 0.021828 -0.011123 0.009585 0.000000 0.000000
> 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000027 0.000000 -0.000006 0.000000 0.000000
> 0.000000 0.000052 0.000000 0.000012 0.000000 0.000000 0.005152 0.000000 0.018578 0.000000
> 0.041501 0.000252 -0.000213 0.000000 0.002272 -0.001919 0.000000 0.003006 0.178693 0.004573
> 0.126807 0.102640 0.322807 0.457285 0.002315 0.003280 -0.012624 -0.017818 0.001482 0.002154
> 0.000003 0.002566 -0.003625 0.000011 0.007716 -0.010896 0.000004 0.005878 -0.008299 -0.001104
> -0.001629 0.000951 -0.001235 -0.002153 -0.006439 0.001860 -0.002409 0.003006 0.178693 0.004573
> 0.126807 0.102640 -0.322807 0.457285 -0.002315 0.003280 0.012624 -0.017818 -0.001482 0.002154
> 0.000003 -0.002566 0.003625 0.000011 -0.007716 0.010896 0.000004 -0.005878 0.008299 0.001104
> -0.001629 0.000951 0.001235 0.002153 -0.006439 0.001860 0.002409
>
> 1 2px 1 2px 1 2px 1 2px 1 2px 1 2px 1 2px 1 3d1+ 1 3d1+ 1 3d1+
> 1 3d1+ 1 3d1+ 1 4f1+ 1 4f3+ 1 4f1+ 1 4f3+ 1 4f1+ 1 4f3+ 1 5g1+ 1 5g3+
> 1 5g1+ 1 5g3+ 2 2px 2 2px 2 2px 2 2px 2 3d1+ 2 3d2- 2 3d1+ 2 3d2-
> 2 3d1+ 2 3d2- 2 4f1+ 2 4f3+ 2 4f2- 2 4f1+ 2 4f3+ 2 4f2- 3 1s 3 1s
> 3 1s 3 1s 3 1s 3 2px 3 2pz 3 2px 3 2pz 3 2px 3 2pz 3 2px
> 3 2pz 3 3d1+ 3 3d0 3 3d2+ 3 3d1+ 3 3d0 3 3d2+ 3 3d1+ 3 3d0 3 3d2+
> 3 4f1+ 3 4f3+ 3 4f0 3 4f2+ 3 4f1+ 3 4f3+ 3 4f0 3 4f2+
>
> 1.2 2 -27.9183 -120.9235 0.999984 0.007711 -0.000985 0.001357 0.000108 0.000320 -0.000020 -0.000590 -0.000982 -0.000536
> 0.000652 0.000010 0.000382 0.000493 0.000054 0.000069 0.000138 0.000178 -0.000003 0.000008
> 0.000008 -0.000022 0.000049 -0.000001 0.000215 0.000056 0.000003 0.000002 -0.000030 -0.000022
> -0.000103 -0.000104 -0.000003 0.000005 -0.000007 0.000018 -0.000018 0.000036 0.000019 0.000010
> 0.000012 -0.000767 -0.000607 -0.000099 0.000104 0.000132 -0.000094 0.000578 -0.000256 0.000170
> -0.000081 -0.000005 -0.000001 0.000006 0.000029 0.000013 -0.000042 0.000114 0.000060 -0.000153
> 0.000000 -0.000008 -0.000006 0.000009 -0.000019 0.000018 0.000004 -0.000008
>
> 2.2 2 -20.7251 -66.1358 -0.000070 -0.000280 -0.026693 0.018357 -0.000554 0.009148 -0.000026 -0.001819 -0.002649 -0.000844
> 0.002703 -0.000177 -0.000019 -0.000025 0.000160 0.000206 0.000597 0.000772 0.000003 -0.000009
> 0.000080 -0.000212 -0.000019 0.000022 0.000866 -0.000026 0.000018 0.000018 -0.000089 -0.000098
> -0.000510 -0.000143 -0.000014 -0.000008 -0.000009 0.000101 0.000032 0.000085 0.998976 -0.003016
> 0.000940 0.002245 0.000841 -0.002633 0.001847 0.002581 -0.001808 0.001461 -0.000421 -0.000460
> 0.000307 0.000053 -0.000010 -0.000025 0.000589 0.000057 -0.000480 0.000052 0.000082 -0.000397
> 0.000027 0.000025 0.000036 -0.000036 -0.000007 0.000090 -0.000015 -0.000127
>
> 3.2 2 -3.0802 -43.8688 -0.007876 0.992129 -0.255545 0.179680 -0.037296 0.079141 -0.000144 -0.000442 -0.013086 -0.001152
> 0.007324 -0.000146 0.002899 0.003743 0.003934 0.005080 0.000518 0.000674 0.000087 -0.000231
> 0.000765 -0.002021 0.007632 0.000664 -0.001958 -0.000365 -0.000312 -0.000400 -0.001136 -0.001422
> 0.000025 0.000676 0.000092 -0.000363 0.000417 0.000232 -0.000125 0.000367 -0.001352 0.037087
> -0.001175 -0.015410 -0.001186 -0.020413 0.019822 -0.000111 0.000547 0.010360 -0.008710 -0.000063
> -0.000213 -0.001486 0.000230 0.000830 -0.004120 0.000818 0.002111 0.001913 -0.000391 -0.001335
> -0.000726 -0.000457 -0.000407 0.000993 -0.000614 -0.000371 -0.000505 0.000967
>
> 4.2 2 -1.3507 -23.3296 -0.004068 -0.135249 -0.249264 0.201830 0.009203 0.080090 0.000046 -0.220329 0.000551 0.001640
> 0.017435 -0.000554 0.000649 0.000840 0.003667 0.004744 0.004863 0.006288 0.000214 -0.000564
> 0.000641 -0.001694 -0.003048 0.000239 0.007428 0.000951 0.000019 0.000334 -0.000531 0.000398
> -0.002866 -0.002362 0.000117 0.000368 -0.000187 0.000151 0.000035 0.000137 -0.004783 0.935502
> -0.002340 -0.008623 0.027516 -0.053386 0.035557 -0.006901 0.005045 -0.000215 0.005403 -0.002709
> 0.002587 -0.001381 -0.000194 0.000991 -0.009406 -0.000235 0.006280 -0.001873 0.001362 -0.000706
> -0.000395 -0.000729 -0.000835 0.001417 -0.001281 -0.001497 -0.001479 0.002312
>
> 5.2 2 -0.7932 -30.5253 -0.000319 -0.014912 -0.221290 0.128898 -0.013887 0.083342 -0.000301 0.792626 -0.047908 -0.009328
> 0.000440 -0.000962 -0.000998 -0.001288 -0.005431 -0.007010 -0.005841 -0.007538 -0.000145 0.000382
> 0.000273 -0.000725 0.261414 0.001650 -0.008193 -0.005244 -0.001524 -0.003248 -0.004686 -0.011885
> -0.001267 -0.003006 0.000050 -0.002408 0.002141 -0.000331 -0.002134 0.001476 0.002763 0.265205
> 0.003845 0.087299 0.050209 0.378738 -0.082661 0.001792 -0.000095 -0.031969 0.016784 -0.011481
> 0.004407 0.005400 0.001880 -0.004902 0.016775 0.006878 -0.015195 0.006136 0.001737 -0.005237
> -0.000095 0.002360 0.002604 -0.003555 0.001093 0.003130 0.003562 -0.004192
>
> 6.2 2 -0.5956 -20.8982 -0.005585 -0.119338 -0.729462 0.601361 -0.000211 0.232350 0.000132 -0.213940 0.026667 0.004379
> 0.011938 -0.002421 -0.000483 -0.000621 -0.002962 -0.003809 -0.005648 -0.007269 0.000177 -0.000469
> 0.002347 -0.006210 0.704463 0.003217 0.031168 0.021995 -0.002346 -0.002912 -0.008912 -0.012452
> -0.009162 -0.016623 0.000857 -0.001933 0.002633 -0.000142 -0.003593 0.002949 -0.001499 -0.136140
> -0.002835 -0.037027 0.023923 -0.028752 0.518511 -0.002046 0.003723 0.022782 0.005915 -0.010570
> 0.023020 -0.003596 0.001679 0.000883 -0.010968 0.007183 0.001451 0.002065 0.009586 -0.007941
> -0.002524 -0.000220 -0.000510 0.001516 -0.002681 -0.000056 0.000873 0.002267
>
> 7.2 2 -0.5496 -19.9831 0.000001 0.000018 0.000521 -0.000308 0.000009 -0.000159 -0.000002 -0.000039 0.000024 0.000007
> -0.000041 0.000004 -0.002774 0.002150 -0.017439 0.013515 -0.019926 0.015444 0.000418 0.000158
> 0.004723 0.001788 -0.488248 -0.002228 -0.019489 -0.018618 0.001092 0.001750 0.005271 0.008083
> 0.007780 0.006400 -0.000394 0.001861 -0.001301 -0.000778 0.001306 -0.004426 0.000001 0.000044
> 0.000000 -0.000027 -0.000066 0.487684 0.690368 0.002230 0.003155 0.019441 0.027525 0.018604
> 0.026301 -0.001095 0.003029 -0.001543 -0.005285 0.013988 -0.007451 -0.007785 0.011052 -0.010971
> -0.003355 0.001043 0.001735 0.000003 -0.006403 0.004261 0.000774 0.000006
>
> 1 2py 1 2py 1 2py 1 2py 1 2py 1 2py 1 2py 1 3d1- 1 3d1- 1 3d1-
> 1 3d1- 1 3d1- 1 4f1- 1 4f3- 1 4f1- 1 4f3- 1 4f1- 1 4f3- 1 5g1- 1 5g3-
> 1 5g1- 1 5g3- 2 1s 2 1s 2 1s 2 1s 2 1s 2 2py 2 2pz 2 2py
> 2 2pz 2 2py 2 2pz 2 2py 2 2pz 2 3d1- 2 3d0 2 3d2+ 2 3d1- 2 3d0
> 2 3d2+ 2 3d1- 2 3d0 2 3d2+ 2 4f1- 2 4f3- 2 4f0 2 4f2+ 2 4f1- 2 4f3-
> 2 4f0 2 4f2+ 3 2py 3 2py 3 2py 3 2py 3 3d1- 3 3d2- 3 3d1- 3 3d2-
> 3 3d1- 3 3d2- 3 4f1- 3 4f3- 3 4f2- 3 4f1- 3 4f3- 3 4f2-
>
> 1.3 2 -27.9183 -120.9235 0.999984 0.007711 -0.000985 0.001357 0.000108 0.000320 -0.000020 0.000590 0.000982 0.000536
> -0.000652 -0.000010 0.000382 -0.000493 0.000054 -0.000069 0.000138 -0.000178 0.000003 0.000008
> -0.000008 -0.000022 0.000019 0.000010 0.000012 -0.000767 -0.000607 -0.000099 -0.000104 0.000132
> 0.000094 0.000578 0.000256 0.000170 0.000081 0.000005 -0.000001 -0.000006 -0.000029 0.000013
> 0.000042 -0.000114 0.000060 0.000153 0.000000 0.000008 0.000006 0.000009 -0.000019 -0.000018
> -0.000004 -0.000008 0.000049 -0.000001 0.000215 0.000056 -0.000003 0.000002 0.000030 -0.000022
> 0.000103 -0.000104 -0.000003 -0.000005 0.000007 0.000018 0.000018 -0.000036
>
> 2.3 2 -20.7251 -66.1358 -0.000070 -0.000280 -0.026693 0.018357 -0.000554 0.009148 -0.000026 0.001819 0.002649 0.000844
> -0.002703 0.000177 -0.000019 0.000025 0.000160 -0.000206 0.000597 -0.000772 -0.000003 -0.000009
> -0.000080 -0.000212 0.998976 -0.003016 0.000940 0.002245 0.000841 -0.002633 -0.001847 0.002581
> 0.001808 0.001461 0.000421 -0.000460 -0.000307 -0.000053 -0.000010 0.000025 -0.000589 0.000057
> 0.000480 -0.000052 0.000082 0.000397 0.000027 -0.000025 -0.000036 -0.000036 -0.000007 -0.000090
> 0.000015 -0.000127 -0.000019 0.000022 0.000866 -0.000026 -0.000018 0.000018 0.000089 -0.000098
> 0.000510 -0.000143 -0.000014 0.000008 0.000009 0.000101 -0.000032 -0.000085
>
> 3.3 2 -3.0802 -43.8688 -0.007876 0.992129 -0.255545 0.179680 -0.037296 0.079141 -0.000144 0.000442 0.013086 0.001152
> -0.007324 0.000146 0.002899 -0.003743 0.003934 -0.005080 0.000518 -0.000674 -0.000087 -0.000231
> -0.000765 -0.002021 -0.001352 0.037087 -0.001175 -0.015410 -0.001186 -0.020413 -0.019822 -0.000111
> -0.000547 0.010360 0.008710 -0.000063 0.000213 0.001486 0.000230 -0.000830 0.004120 0.000818
> -0.002111 -0.001913 -0.000391 0.001335 -0.000726 0.000457 0.000407 0.000993 -0.000614 0.000371
> 0.000505 0.000967 0.007632 0.000664 -0.001958 -0.000365 0.000312 -0.000400 0.001136 -0.001422
> -0.000025 0.000676 0.000092 0.000363 -0.000417 0.000232 0.000125 -0.000367
>
> 4.3 2 -1.3507 -23.3296 -0.004068 -0.135249 -0.249264 0.201830 0.009203 0.080090 0.000046 0.220329 -0.000551 -0.001640
> -0.017435 0.000554 0.000649 -0.000840 0.003667 -0.004744 0.004863 -0.006288 -0.000214 -0.000564
> -0.000641 -0.001694 -0.004783 0.935502 -0.002340 -0.008623 0.027516 -0.053386 -0.035557 -0.006901
> -0.005045 -0.000215 -0.005403 -0.002709 -0.002587 0.001381 -0.000194 -0.000991 0.009406 -0.000235
> -0.006280 0.001873 0.001362 0.000706 -0.000395 0.000729 0.000835 0.001417 -0.001281 0.001497
> 0.001479 0.002312 -0.003048 0.000239 0.007428 0.000951 -0.000019 0.000334 0.000531 0.000398
> 0.002866 -0.002362 0.000117 -0.000368 0.000187 0.000151 -0.000035 -0.000137
>
> 5.3 2 -0.7932 -30.5253 0.000319 0.014912 0.221290 -0.128898 0.013887 -0.083342 0.000301 0.792626 -0.047908 -0.009328
> 0.000440 -0.000962 0.000998 -0.001288 0.005431 -0.007010 0.005841 -0.007538 -0.000145 -0.000382
> 0.000273 0.000725 -0.002763 -0.265205 -0.003845 -0.087299 -0.050209 -0.378738 -0.082661 -0.001792
> -0.000095 0.031969 0.016784 0.011481 0.004407 0.005400 -0.001880 -0.004902 0.016775 -0.006878
> -0.015195 0.006136 -0.001737 -0.005237 0.000095 0.002360 0.002604 0.003555 -0.001093 0.003130
> 0.003562 0.004192 -0.261414 -0.001650 0.008193 0.005244 -0.001524 0.003248 -0.004686 0.011885
> -0.001267 0.003006 -0.000050 -0.002408 0.002141 0.000331 -0.002134 0.001476
>
> 6.3 2 -0.5956 -20.8982 -0.005585 -0.119338 -0.729462 0.601361 -0.000211 0.232350 0.000132 0.213940 -0.026667 -0.004379
> -0.011938 0.002421 -0.000483 0.000621 -0.002962 0.003809 -0.005648 0.007269 -0.000177 -0.000469
> -0.002347 -0.006210 -0.001499 -0.136140 -0.002835 -0.037027 0.023923 -0.028752 -0.518511 -0.002046
> -0.003723 0.022782 -0.005915 -0.010570 -0.023020 0.003596 0.001679 -0.000883 0.010968 0.007183
> -0.001451 -0.002065 0.009586 0.007941 -0.002524 0.000220 0.000510 0.001516 -0.002681 0.000056
> -0.000873 0.002267 0.704463 0.003217 0.031168 0.021995 0.002346 -0.002912 0.008912 -0.012452
> 0.009162 -0.016623 0.000857 0.001933 -0.002633 -0.000142 0.003593 -0.002949
>
> 7.3 2 -0.5496 -19.9831 -0.000001 -0.000018 -0.000521 0.000308 -0.000009 0.000159 0.000002 -0.000039 0.000024 0.000007
> -0.000041 0.000004 0.002774 0.002150 0.017439 0.013515 0.019926 0.015444 0.000418 -0.000158
> 0.004723 -0.001788 -0.000001 -0.000044 0.000000 0.000027 0.000066 -0.487684 0.690368 -0.002230
> 0.003155 -0.019441 0.027525 -0.018604 0.026301 -0.001095 -0.003029 -0.001543 -0.005285 -0.013988
> -0.007451 -0.007785 -0.011052 -0.010971 0.003355 0.001043 0.001735 -0.000003 0.006403 0.004261
> 0.000774 -0.000006 0.488248 0.002228 0.019489 0.018618 0.001092 -0.001750 0.005271 -0.008083
> 0.007780 -0.006400 0.000394 0.001861 -0.001301 0.000778 0.001306 -0.004426
>
> 1 3d2- 1 3d2- 1 3d2- 1 3d2- 1 3d2- 1 4f2- 1 4f2- 1 4f2- 1 5g2- 1 5g4-
> 1 5g2- 1 5g4- 2 2px 2 2px 2 2px 2 2px 2 3d2- 2 3d1+ 2 3d2- 2 3d1+
> 2 3d2- 2 3d1+ 2 4f2- 2 4f1+ 2 4f3+ 2 4f2- 2 4f1+ 2 4f3+ 3 2py 3 2py
> 3 2py 3 2py 3 3d2- 3 3d1- 3 3d2- 3 3d1- 3 3d2- 3 3d1- 3 4f2- 3 4f1-
> 3 4f3- 3 4f2- 3 4f1- 3 4f3-
>
> 1.4 2 -0.6891 -23.2960 0.444581 0.048382 0.005620 -0.062194 -0.003273 0.000000 0.000000 0.000000 0.000628 0.000000
> 0.003388 0.000000 0.552918 0.003279 0.006043 0.017419 -0.003700 -0.003432 -0.014810 -0.011991
> -0.007022 -0.006529 0.003709 0.001311 -0.002590 0.002770 0.000054 -0.003131 0.552918 0.003279
> 0.006043 0.017419 -0.003700 0.003432 -0.014810 0.011991 -0.007022 0.006529 -0.003709 0.001311
> 0.002590 -0.002770 0.000054 0.003131
>
> 2.4 2 -0.5496 -19.9832 0.000000 0.000000 0.000000 0.000000 0.000000 0.003509 0.022058 0.025194 0.000000 -0.000448
> 0.000000 -0.005052 0.690249 0.003153 0.027545 0.026318 -0.002474 -0.001542 -0.011428 -0.007451
> -0.009042 -0.010996 0.002369 -0.000038 -0.002173 0.004545 0.003020 -0.003328 -0.690249 -0.003153
> -0.027545 -0.026318 0.002474 -0.001542 0.011428 -0.007451 0.009042 -0.010996 0.002369 0.000038
> -0.002173 0.004545 -0.003020 -0.003328
>
>
> **********************************************************************************************************************************
> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
> 1 22 4.44 500 610 700 900 950 970 1000 129 960 1700
> VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS OPER
> 1101 1401 1411 1412 1650 1100 1400 1410 1200 1210
> SR EKINR POTR PVPR MOLCAS S EKIN POT H0 H01
> 1080 1600
> AOSYM SMH
>
> 2 5 1.68 500 610 700 1000 2101
> VAR BASINP GEOM BASIS RHF
>
> PROGRAMS * TOTAL RHF INT FILE
> CPU TIMES * 61.17 11.31 49.59 0.00
> REAL TIME * 81.56 SEC
> DISK USED * 3.18 GB
> SF USED * 0.08 MB
> GA USED * 0.00 MB (max) 0.00 MB (current)
> **********************************************************************************************************************************
>
> Dump information in style MOLDEN to 1a1.molden
>
> Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1)
> Occupation numbers read from record 2101.2 Type=RHF/RHF (state 1.1)
> Orbital energies read from record 2101.2 Type=RHF/CANONICAL (state 1.1)
> Redundancy group numbers read from rec 2101.2 Type=RHF/RHF (state 1.1)
>
> DUMP ORBITAL 1.1 AS ORBITAL 1 occ= 2.0000 eig= -264.0434 GROUP= 2
> DUMP ORBITAL 2.1 AS ORBITAL 2 occ= 2.0000 eig= -32.8548 GROUP= 2
> DUMP ORBITAL 1.2 AS ORBITAL 3 occ= 2.0000 eig= -27.9183 GROUP= 2
> DUMP ORBITAL 1.3 AS ORBITAL 4 occ= 2.0000 eig= -27.9183 GROUP= 2
> DUMP ORBITAL 3.1 AS ORBITAL 5 occ= 2.0000 eig= -27.9183 GROUP= 2
> DUMP ORBITAL 4.1 AS ORBITAL 6 occ= 2.0000 eig= -20.7251 GROUP= 2
> DUMP ORBITAL 5.1 AS ORBITAL 7 occ= 2.0000 eig= -20.7251 GROUP= 2
> DUMP ORBITAL 2.2 AS ORBITAL 8 occ= 2.0000 eig= -20.7251 GROUP= 2
> DUMP ORBITAL 2.3 AS ORBITAL 9 occ= 2.0000 eig= -20.7251 GROUP= 2
> DUMP ORBITAL 6.1 AS ORBITAL 10 occ= 2.0000 eig= -4.5817 GROUP= 2
> DUMP ORBITAL 3.2 AS ORBITAL 11 occ= 2.0000 eig= -3.0802 GROUP= 2
> DUMP ORBITAL 3.3 AS ORBITAL 12 occ= 2.0000 eig= -3.0802 GROUP= 2
> DUMP ORBITAL 7.1 AS ORBITAL 13 occ= 2.0000 eig= -3.0802 GROUP= 2
> DUMP ORBITAL 8.1 AS ORBITAL 14 occ= 2.0000 eig= -1.3723 GROUP= 2
> DUMP ORBITAL 9.1 AS ORBITAL 15 occ= 2.0000 eig= -1.3507 GROUP= 2
> DUMP ORBITAL 4.3 AS ORBITAL 16 occ= 2.0000 eig= -1.3507 GROUP= 2
> DUMP ORBITAL 4.2 AS ORBITAL 17 occ= 2.0000 eig= -1.3507 GROUP= 2
> DUMP ORBITAL 5.3 AS ORBITAL 18 occ= 2.0000 eig= -0.7932 GROUP= 2
> DUMP ORBITAL 5.2 AS ORBITAL 19 occ= 2.0000 eig= -0.7932 GROUP= 2
> DUMP ORBITAL 10.1 AS ORBITAL 20 occ= 2.0000 eig= -0.7932 GROUP= 2
> DUMP ORBITAL 1.4 AS ORBITAL 21 occ= 2.0000 eig= -0.6891 GROUP= 2
> DUMP ORBITAL 11.1 AS ORBITAL 22 occ= 2.0000 eig= -0.6890 GROUP= 2
> DUMP ORBITAL 6.3 AS ORBITAL 23 occ= 2.0000 eig= -0.5956 GROUP= 2
> DUMP ORBITAL 6.2 AS ORBITAL 24 occ= 2.0000 eig= -0.5956 GROUP= 2
> DUMP ORBITAL 12.1 AS ORBITAL 25 occ= 2.0000 eig= -0.5955 GROUP= 2
> DUMP ORBITAL 7.2 AS ORBITAL 26 occ= 2.0000 eig= -0.5496 GROUP= 2
> DUMP ORBITAL 7.3 AS ORBITAL 27 occ= 2.0000 eig= -0.5496 GROUP= 2
> DUMP ORBITAL 2.4 AS ORBITAL 28 occ= 2.0000 eig= -0.5496 GROUP= 2
> DUMP ORBITAL 13.1 AS ORBITAL 29 occ= 2.0000 eig= -0.5242 GROUP= 2
>
> Total charge: 58.000000
>
> **********************************************************************************************************************************
>
>
> 1PROGRAM * CCSD (Restricted open-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992
>
>
> Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.16D-06
>
> CCSD(T) terms to be evaluated (factor= 1.000)
>
>
> Number of core orbitals: 13 ( 7 3 3 0 )
> Number of closed-shell orbitals: 16 ( 6 4 4 2 )
> Number of external orbitals: 248 ( 84 61 61 42 )
>
> Memory could be reduced to 108.50 Mwords without degradation in triples
>
> Number of N-1 electron functions: 32
> Number of N-2 electron functions: 496
> Number of singly external CSFs: 2152
> Number of doubly external CSFs: 5862472
> Total number of CSFs: 5864624
>
> Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1)
>
> Integral transformation finished. Total CPU: 18.10 sec, npass= 1 Memory used: 15.46 MW
>
> Starting RMP2 calculation
>
> Wavefunction is spin-projected
>
> ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME
> 1 1.78498076 -1.83931827 -1572.15947603 -1.83931827 -0.01355589 0.12D-10 0.85D-02 1 1 21.38
> 2 1.80766378 -1.85501112 -1572.17516887 -0.01569285 -0.00023486 0.60D-12 0.17D-03 2 2 24.02
> 3 1.80776886 -1.85484910 -1572.17500685 0.00016202 -0.00000029 0.73D-14 0.20D-06 3 3 27.36
> 4 1.80777006 -1.85485421 -1572.17501197 -0.00000512 0.00000000 0.12D-15 0.42D-09 4 4 31.06
> 5 1.80777007 -1.85485411 -1572.17501186 0.00000011 0.00000000 0.22D-17 0.60D-12 5 5 35.09
>
> Norm of t1 vector: 0.00001980 S-energy: 0.00000000 T1 diagnostic: 0.00000247
> Norm of t2 vector: 0.89876030 P-energy: -1.85485411
> Alpha-Beta: -1.27648691
> Alpha-Alpha: -0.28918360
> Beta-Beta: -0.28918360
>
> Spin contamination <S**2-Sz**2-Sz> 0.00000000
> Reference energy -1570.320157753341
> RHF-RMP2 correlation energy -1.854854106376
> !RHF-RMP2 energy -1572.175011859717
> (NB above energy spin projected)
>
> Starting RCCSD calculation
>
>
> Records on file 2
>
> IREC NAME TYPE OFFSET LENGTH IMPLEMENTATION EXT PREV PARENT MPP_STATE
> 1 500 VAR 4096. 102002. df 0 0 0 1
> 2 610 BASINP 106098. 8192. df 0 0 0 1
> 3 700 GEOM 114290. 31374. df 0 0 0 1
> 4 1000 BASIS 145664. 7660. df 0 0 0 1
> 5 2101 RHF 153324. 109184. df 0 0 0 1
>
> READM: RECORD= 2101.2 EXTENSION= 0 OFFSET= 1087. ADDRESS= 154411. LEN= 108097 IMPLEMENTATION=df
> CURRENT WRITTEN FILE LENGTH: 209793.TRYING TO READ UP TO ADDRESS: 262508.
> ? Error
> ? Trying to read beyond end of file
> ? The problem occurs in readm
>
> GLOBAL ERROR fehler on processor 0
--
------------------------------------------------------------------------
Hans Vansweevelt
Quantumchemistry and Physicochemistry Hans.Vansweevelt at chem.kuleuven.be
Celestijnenlaan 200F Tel. : (32) 16 327595
B-3001 Heverlee Fax. : (32) 16 327992
Belgium
------------------------------------------------------------------------
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