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<div class="moz-cite-prefix">Hi,<br>
<br>
Yes indeed there was a bug showing only for extremely small bases
as in your case. It has been fixed now in master version and
eventually will be backported to production. If you have source
code and can recompile molpro on your own, I can send you the line
to be modified.<br>
<br>
Best,<br>
<br>
Alexander<br>
<br>
Le 31/07/2017 à 09:51, der Anbeter des Geistes a écrit :<br>
</div>
<blockquote type="cite"
cite="mid:tencent_34B0322F68AD8D8D1A6DD5DC@qq.com">
<div>This is the full output:</div>
<div>
<div>Primary working directories : /scr/chenh/tmp</div>
<div> Secondary working directories : /scr/chenh/tmp</div>
<div> Wavefunction directory : /home/chenh/wfu/</div>
<div> Main file repository : /scr/chenh/tmp/</div>
<div><br>
</div>
<div> SHA1 : 2c68d29c09da70e1723824271fadde4bcd5f07a0</div>
<div> ARCHNAME : Linux/x86_64</div>
<div> FC :
/opt/intel/compilerpro-12.0.2.137/bin/intel64/ifort</div>
<div> FCVERSION : 12.0.2</div>
<div> BLASLIB : </div>
<div> id : di</div>
<div><br>
</div>
<div> Nodes nprocs</div>
<div> node2 2</div>
<div> ga_uses_ma=false, calling ma_init with nominal heap.</div>
<div> GA-space will be limited to 8.0 MW (determined by -G
option)</div>
<div><br>
</div>
<div> Using customized tuning parameters: mindgm=4; mindgv=4;
mindgc=1; mindgr=1; noblas=0; minvec=7</div>
<div> default implementation of scratch files=sf </div>
<div><br>
</div>
<div> ***,1MoC-2M1-CAS1-awqz1,CASSCF reading guess from
1MoC-2M6-CAS17-awtz1.wfu</div>
<div> memory,500,m</div>
<div> file,2,carbon-mrci.wfu,new</div>
<div> </div>
<div> gprint,orbitals,basis,civector;</div>
<div> gthresh,printci=0.05;</div>
<div> </div>
<div> geometry={angstrom,noorient;</div>
<div> 1 C 0 0.00000000 0.00000000
0.00000000</div>
<div> }</div>
<div> </div>
<div> basis={</div>
<div> c=vdz</div>
<div> }</div>
<div> </div>
<div> {rhf;</div>
<div> occ,2,1,1,0,0,0,0,0;</div>
<div> closed,2,0,0,0,0,0,0,0;</div>
<div> wf,6,4,2;</div>
<div> orbital,2100.2;</div>
<div> }</div>
<div> </div>
<div> {multi;</div>
<div> start,2100.2;</div>
<div> occ,2,1,1,0,1,0,0,0;</div>
<div> closed,1,0,0,0,0,0,0,0;</div>
<div> wf,6,4,2;</div>
<div> state,1;</div>
<div> wf,6,1,0;</div>
<div> state,3;</div>
<div> wf,6,6,2;</div>
<div> state,1;</div>
<div> wf,6,7,2;</div>
<div> state,1</div>
<div> }</div>
<div> </div>
<div> {ci;</div>
<div> occ,2,1,1,0,1,0,0,0;</div>
<div> closed,1,0,0,0,0,0,0,0;</div>
<div> core,1;</div>
<div> wf,6,4,2;</div>
<div> state,1;save,6100.2;</div>
<div> maxiter,400,400;</div>
<div> maxdav,400,400;</div>
<div> }</div>
<div> </div>
<div> {ci;</div>
<div> occ,2,1,1,0,1,0,0,0;</div>
<div> closed,1,0,0,0,0,0,0,0;</div>
<div> core,1;</div>
<div> wf,6,1,0;</div>
<div> state,3,1,2,3;save,6101.2;</div>
<div> maxiter,400,400;</div>
<div> maxdav,400,400;</div>
<div> }</div>
<div> </div>
<div> {ci;</div>
<div> occ,2,1,1,0,1,0,0,0;</div>
<div> closed,1,0,0,0,0,0,0,0;</div>
<div> core,1;</div>
<div> wf,6,6,2;</div>
<div> state,1;save,6102.2;</div>
<div> maxiter,400,400;</div>
<div> maxdav,400,400;</div>
<div> }</div>
<div> </div>
<div> {ci;</div>
<div> occ,2,1,1,0,1,0,0,0;</div>
<div> closed,1,0,0,0,0,0,0,0;</div>
<div> core,1;</div>
<div> wf,6,7,2;</div>
<div> state,1;save,6103.2;</div>
<div> maxiter,400,400;</div>
<div> maxdav,400,400;</div>
<div> }</div>
<div> </div>
<div> hlsdiag=[-37.76016,-37.705642,-37.705642,-37.65267,-37.760166,-37.760166]</div>
<div> {ci;hlsmat,ls,6100.2,6101.2,6102.2,6103.2}</div>
<div> </div>
<div> </div>
<div> </div>
<div> </div>
<div><br>
</div>
<div> Variables initialized (766), CPU time= 0.01 sec</div>
<div> Commands initialized (545), CPU time= 0.01 sec, 513
directives.</div>
<div> Default parameters read. Elapsed time= 0.13 sec</div>
<div><br>
</div>
<div> Checking input...</div>
<div> Passed</div>
<div>1</div>
<div><br>
</div>
<div><br>
</div>
<div> *** PROGRAM
SYSTEM MOLPRO ***</div>
<div> Copyright, University College
Cardiff Consultants Limited, 2008</div>
<div><br>
</div>
<div> Version 2012.1 linked
30 Aug 2012 10:17:55</div>
<div><br>
</div>
<div><br>
</div>
<div> **********************************************************************************************************************************</div>
<div> LABEL * 1MoC-2M1-CAS1-awqz1,CASSCF reading guess from
1MoC-2M6-CAS17-awtz1.wfu </div>
<div> Linux-2.6.32-279.el6.x86_64/node2(x86_64) 64 bit mpp
version DATE: 28-Jul-17
TIME: 21:40:24 </div>
<div> **********************************************************************************************************************************</div>
<div><br>
</div>
<div> SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0</div>
<div> **********************************************************************************************************************************</div>
<div><br>
</div>
<div> Variable memory set to 500000000 words, buffer space
230000 words</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div> Permanent file 2 carbon-mrci.wfu assigned.
Implementation=df </div>
<div> </div>
<div><br>
</div>
<div><br>
</div>
<div> **********************************************************************************************************************************</div>
<div> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES</div>
<div> 2 1 0.03 500 </div>
<div> VAR </div>
<div><br>
</div>
<div> PROGRAMS * TOTAL FILE</div>
<div> CPU TIMES * 0.11 0.00</div>
<div> REAL TIME * 0.24 SEC</div>
<div> DISK USED * 0.07 MB </div>
<div> **********************************************************************************************************************************</div>
<div><br>
</div>
<div><br>
</div>
<div> THRESHOLDS:</div>
<div><br>
</div>
<div> ZERO = 1.00D-12 ONEINT = 1.00D-12 TWOINT =
1.00D-11 PREFAC = 1.00D-14 LOCALI = 1.00D-09 EORDER =
1.00D-04</div>
<div> ENERGY = 0.00D+00 ETEST = 0.00D+00 EDENS =
0.00D+00 THRDEDEF= 1.00D-06 GRADIENT= 1.00D-02 STEP =
1.00D-03</div>
<div> ORBITAL = 1.00D-05 CIVEC = 1.00D-05 COEFF =
1.00D-04 PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD =
3.00D-04</div>
<div> OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD =
1.00D-10 COMPRESS= 1.00D-11 VARMIN = 1.00D-07 VARMAX =
1.00D-03</div>
<div> THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED =
1.00D-07 THRPSP = 1.00D+00 THRDC = 1.00D-10 THRCS =
1.00D-10</div>
<div> THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE =
1.00D+00 THRREF = 1.00D-05 SPARFAC = 1.00D+00 THRDLP =
1.00D-07</div>
<div> THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS =
0.00D+00 THRKEX = 0.00D+00 THRDIS = 2.00D-01 THRVAR =
1.00D-10</div>
<div> THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT =
-1.00D+00 THRGAPT = -1.00D+00 THRORB = 1.00D-06 THRMLTP =
0.00D+00</div>
<div> THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS=
0.00D+00 SYMTOL = 1.00D-06 GRADTOL = 1.00D-06 THROVL =
1.00D-08</div>
<div> THRORTH = 1.00D-08 GRID = 1.00D-06 GRIDMAX =
1.00D-03 DTMAX = 0.00D+00 THROCCDE= 1.00D-01 THROCCDE=
1.00D-01</div>
<div><br>
</div>
<div><br>
</div>
<div> SETTING BASIS = C=VDZ</div>
<div><br>
</div>
<div><br>
</div>
<div> Recomputing integrals since basis changed</div>
<div><br>
</div>
<div><br>
</div>
<div> Using spherical harmonics</div>
<div><br>
</div>
<div> Library entry C S cc-pVDZ selected for
orbital group 1</div>
<div> Library entry C P cc-pVDZ selected for
orbital group 1</div>
<div> Library entry C D cc-pVDZ selected for
orbital group 1</div>
<div><br>
</div>
<div>1PROGRAM * SEWARD (Integral evaluation for generally
contracted gaussian basis sets) Author: Roland Lindh, 1990</div>
<div><br>
</div>
<div> Geometry written to block 1 of record 700</div>
<div><br>
</div>
<div> Orientation using atomic masses </div>
<div> Molecule type: Atom</div>
<div> Symmetry elements: X,Y,Z</div>
<div> Rotational constants: 0.0000000 0.0000000
0.0000000 GHz (calculated with average atomic masses)</div>
<div><br>
</div>
<div> Point group D2h </div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div> ATOMIC COORDINATES</div>
<div><br>
</div>
<div> NR ATOM CHARGE X Y Z</div>
<div><br>
</div>
<div> 1 C 6.00 0.000000000 0.000000000
0.000000000</div>
<div><br>
</div>
<div><br>
</div>
<div> BASIS DATA</div>
<div><br>
</div>
<div> Nr Sym Nuc Type Exponents Contraction
coefficients</div>
<div><br>
</div>
<div> 1.1 Ag 1 1s 6665.000000 0.000692
-0.000146 0.000000</div>
<div> 2.1 Ag 1000.000000 0.005329
-0.001154 0.000000</div>
<div> 3.1 Ag 228.000000 0.027077
-0.005725 0.000000</div>
<div> 64.710000 0.101718
-0.023312 0.000000</div>
<div> 21.060000 0.274740
-0.063955 0.000000</div>
<div> 7.495000 0.448564
-0.149981 0.000000</div>
<div> 2.797000 0.285074
-0.127262 0.000000</div>
<div> 0.521500 0.015204
0.544529 0.000000</div>
<div> 0.159600 -0.003191
0.580496 1.000000</div>
<div> 4.1 Ag 1 3d0 0.550000 1.000000</div>
<div> 5.1 Ag 1 3d2+ 0.550000 1.000000</div>
<div> 1.2 B3u 1 2px 9.439000 0.038109
0.000000</div>
<div> 2.2 B3u 2.002000 0.209480
0.000000</div>
<div> 0.545600 0.508557
0.000000</div>
<div> 0.151700 0.468842
1.000000</div>
<div> 1.3 B2u 1 2py 9.439000 0.038109
0.000000</div>
<div> 2.3 B2u 2.002000 0.209480
0.000000</div>
<div> 0.545600 0.508557
0.000000</div>
<div> 0.151700 0.468842
1.000000</div>
<div> 1.4 B1g 1 3d2- 0.550000 1.000000</div>
<div> 1.5 B1u 1 2pz 9.439000 0.038109
0.000000</div>
<div> 2.5 B1u 2.002000 0.209480
0.000000</div>
<div> 0.545600 0.508557
0.000000</div>
<div> 0.151700 0.468842
1.000000</div>
<div> 1.6 B2g 1 3d1+ 0.550000 1.000000</div>
<div> 1.7 B3g 1 3d1- 0.550000 1.000000</div>
<div><br>
</div>
<div> NUCLEAR CHARGE: 6</div>
<div> NUMBER OF PRIMITIVE AOS: 27</div>
<div> NUMBER OF SYMMETRY AOS: 26</div>
<div> NUMBER OF CONTRACTIONS: 14 ( 5Ag + 2B3u +
2B2u + 1B1g + 2B1u + 1B2g + 1B3g + 0Au )</div>
<div> NUMBER OF CORE ORBITALS: 1 ( 1Ag + 0B3u +
0B2u + 0B1g + 0B1u + 0B2g + 0B3g + 0Au )</div>
<div> NUMBER OF VALENCE ORBITALS: 4 ( 1Ag + 1B3u +
1B2u + 0B1g + 1B1u + 0B2g + 0B3g + 0Au )</div>
<div><br>
</div>
<div><br>
</div>
<div> NUCLEAR REPULSION ENERGY 0.00000000</div>
<div><br>
</div>
<div> EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 2 3</div>
<div><br>
</div>
<div> Eigenvalues of metric</div>
<div><br>
</div>
<div> 1 0.434E-01 0.100E+01 0.100E+01 0.100E+01
0.196E+01</div>
<div> 2 0.176E+00 0.182E+01</div>
<div> 3 0.176E+00 0.182E+01</div>
<div> 4 0.100E+01</div>
<div> 5 0.176E+00 0.182E+01</div>
<div> 6 0.100E+01</div>
<div> 7 0.100E+01</div>
<div><br>
</div>
<div><br>
</div>
<div> Contracted 2-electron integrals neglected if value below
1.0D-11</div>
<div> AO integral compression algorithm 1 Integral accuracy
1.0D-11</div>
<div><br>
</div>
<div> 0.524 MB (compressed) written to integral file
(100.0%)</div>
<div><br>
</div>
<div> Node minimum: 0.262 MB, node maximum: 0.262 MB</div>
<div><br>
</div>
<div><br>
</div>
<div> NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 356.
BUFFER LENGTH: 32768</div>
<div> NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 356
RECORD LENGTH: 524288</div>
<div><br>
</div>
<div> Memory used in sort: 0.56 MW</div>
<div><br>
</div>
<div> SORT1 READ 1852. AND WROTE 315. INTEGRALS
IN 1 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.01
SEC</div>
<div> SORT2 READ 968. AND WROTE 1083. INTEGRALS
IN 2 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.00
SEC</div>
<div><br>
</div>
<div> Node minimum: 356. Node maximum: 727.
integrals</div>
<div><br>
</div>
<div> OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000
0.000000 0.000000</div>
<div><br>
</div>
<div><br>
</div>
<div> **********************************************************************************************************************************</div>
<div> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES</div>
<div> 1 18 7.49 500 610
700 900 950 970 1000 129 960
1100 </div>
<div> VAR BASINP
GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS
S </div>
<div> 1400 1410
1200 1210 1080 1600 1650 1700 </div>
<div> T V
H0 H01 AOSYM SMH MOLCAS OPER </div>
<div><br>
</div>
<div> 2 5 1.18 500 610
700 1000 520 </div>
<div> VAR BASINP
GEOM BASIS MCVARS </div>
<div><br>
</div>
<div> PROGRAMS * TOTAL INT FILE</div>
<div> CPU TIMES * 0.14 0.02 0.00</div>
<div> REAL TIME * 0.47 SEC</div>
<div> DISK USED * 8.47 MB </div>
<div> GA USED * 0.00 MB (max) 0.00 MB
(current)</div>
<div> **********************************************************************************************************************************</div>
<div><br>
</div>
<div>1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer,
H.-J. Werner</div>
<div><br>
</div>
<div><br>
</div>
<div> NUMBER OF ELECTRONS: 4+ 2- SPACE SYMMETRY=4
SPIN SYMMETRY: Triplet </div>
<div> CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07
(Energy)</div>
<div> MAX. NUMBER OF ITERATIONS: 60</div>
<div> INTERPOLATION TYPE: DIIS</div>
<div> INTERPOLATION STEPS: 2 (START) 1 (STEP)</div>
<div> LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) </div>
<div><br>
</div>
<div> Number of closed-shell orbitals: 2 ( 2 0 0 0
0 0 0 )</div>
<div> Number of open-shell orbitals: 2 ( 0 1 1 0
0 0 0 )</div>
<div><br>
</div>
<div><br>
</div>
<div> Orbital guess generated from atomic densities. Full
valence occupancy: 2 1 1 0 1 0 0 0</div>
<div><br>
</div>
<div><br>
</div>
<div> Molecular orbital dump at record 2100.2</div>
<div><br>
</div>
<div> ITERATION DDIFF GRAD ENERGY
2-EL.EN. DIPOLE MOMENTS DIIS ORB.</div>
<div> 1 0.000D+00 0.000D+00 -37.65965369
24.416655 0.00000 0.00000 0.00000 0 start</div>
<div> 2 0.000D+00 0.334D-01 -37.68212582
25.420342 0.00000 0.00000 0.00000 1 diag,B</div>
<div> 3 0.120D+00 0.356D-02 -37.68240553
25.523404 0.00000 0.00000 0.00000 2 diag,B</div>
<div> 4 0.109D-01 0.747D-03 -37.68241639
25.528555 0.00000 0.00000 0.00000 3 diag,B</div>
<div> 5 0.326D-02 0.262D-03 -37.68241788
25.529284 0.00000 0.00000 0.00000 4 diag,B</div>
<div> 6 0.199D-02 0.670D-05 -37.68241788
25.529355 0.00000 0.00000 0.00000 5 diag,B</div>
<div> 7 0.944D-05 0.841D-06 -37.68241788
25.529338 0.00000 0.00000 0.00000 0 orth</div>
<div><br>
</div>
<div> Final alpha occupancy: 2 1 1 0 0 0 0</div>
<div> Final beta occupancy: 2 0 0 0 0 0 0</div>
<div><br>
</div>
<div> !RHF STATE 1.4 Energy -37.682417881444</div>
<div> Nuclear energy 0.00000000</div>
<div> One-electron energy -50.44708702</div>
<div> Two-electron energy 12.76466914</div>
<div> Virial quotient -0.99999989</div>
<div> !RHF STATE 1.4 Dipole moment 0.00000000
0.00000000 0.00000000</div>
<div> Dipole moment /Debye 0.00000000
0.00000000 0.00000000</div>
<div><br>
</div>
<div> ELECTRON ORBITALS</div>
<div> =================</div>
<div><br>
</div>
<div><br>
</div>
<div> Orb Occ Energy Couls-En Coefficients</div>
<div><br>
</div>
<div> 1 1s 1 1s 1 1s
1 3d0 1 3d2+ </div>
<div><br>
</div>
<div> 1.1 2 -11.3247 -29.2590 1.000000 0.000000
-0.000001 -0.000439 0.000000</div>
<div><br>
</div>
<div> 2.1 2 -0.7039 -4.5465 -0.000002 0.999997
0.000000 -0.002515 0.000000</div>
<div><br>
</div>
<div> 1 2px 1 2px </div>
<div><br>
</div>
<div> 1.2 + -0.4302 -3.8769 1.000014 -0.000016</div>
<div><br>
</div>
<div> 1 2py 1 2py </div>
<div><br>
</div>
<div> 1.3 + -0.4302 -3.8769 1.000014 -0.000016</div>
<div><br>
</div>
<div> HOMO 1.2 -0.430222 = -11.7069eV</div>
<div> LUMO 1.5 0.037183 = 1.0118eV</div>
<div> LUMO-HOMO 0.467405 = 12.7187eV</div>
<div><br>
</div>
<div><br>
</div>
<div> **********************************************************************************************************************************</div>
<div> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES</div>
<div> 1 18 7.49 500 610
700 900 950 970 1000 129 960
1100 </div>
<div> VAR BASINP
GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS
S </div>
<div> 1400 1410
1200 1210 1080 1600 1650 1700 </div>
<div> T V
H0 H01 AOSYM SMH MOLCAS OPER </div>
<div><br>
</div>
<div> 2 6 1.24 500 610
700 1000 520 2100 </div>
<div> VAR BASINP
GEOM BASIS MCVARS RHF </div>
<div><br>
</div>
<div> PROGRAMS * TOTAL RHF INT FILE</div>
<div> CPU TIMES * 0.15 0.01 0.02 0.00</div>
<div> REAL TIME * 0.52 SEC</div>
<div> DISK USED * 25.97 MB </div>
<div> SF USED * 0.00 MB </div>
<div> GA USED * 0.00 MB (max) 0.00 MB
(current)</div>
<div> **********************************************************************************************************************************</div>
<div><br>
</div>
<div>1PROGRAM * MULTI (Direct Multiconfiguration SCF)
Authors: P.J. Knowles, H.-J. Werner (1984) S.T. Elbert
(1988)</div>
<div><br>
</div>
<div><br>
</div>
<div> Number of closed-shell orbitals: 1 ( 1 0 0 0 0
0 0 0 )</div>
<div> Number of active orbitals: 4 ( 1 1 1 0 1
0 0 0 )</div>
<div> Number of external orbitals: 9 ( 3 1 1 1 1
1 1 0 )</div>
<div><br>
</div>
<div> State symmetry 1</div>
<div><br>
</div>
<div> Number of electrons: 4 Spin symmetry=Triplet
Space symmetry=4</div>
<div> Number of states: 1</div>
<div> Number of CSFs: 2 (2 determinants, 16
intermediate states)</div>
<div><br>
</div>
<div> State symmetry 2</div>
<div><br>
</div>
<div> Number of electrons: 4 Spin symmetry=Singlet
Space symmetry=1</div>
<div> Number of states: 3</div>
<div> Number of CSFs: 6 (6 determinants, 36
intermediate states)</div>
<div><br>
</div>
<div> State symmetry 3</div>
<div><br>
</div>
<div> Number of electrons: 4 Spin symmetry=Triplet
Space symmetry=6</div>
<div> Number of states: 1</div>
<div> Number of CSFs: 2 (2 determinants, 16
intermediate states)</div>
<div><br>
</div>
<div> State symmetry 4</div>
<div><br>
</div>
<div> Number of electrons: 4 Spin symmetry=Triplet
Space symmetry=7</div>
<div> Number of states: 1</div>
<div> Number of CSFs: 2 (2 determinants, 16
intermediate states)</div>
<div><br>
</div>
<div> Molecular orbitals read from record 2100.2
Type=RHF/CANONICAL (state 1.4)</div>
<div> *** IN SYMMETRY 1 ORBITAL 1 SYMMETRY CONTAMINATION OF
0.439D-03 HAS BEEN REMOVED</div>
<div> *** IN SYMMETRY 1 ORBITAL 2 SYMMETRY CONTAMINATION OF
0.251D-02 HAS BEEN REMOVED</div>
<div><br>
</div>
<div> EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 3 2</div>
<div><br>
</div>
<div> Wavefunction dump at record 2140.2</div>
<div><br>
</div>
<div> Convergence thresholds 0.10E-01 (gradient) 0.10E-05
(energy) 0.10E-02 (step length)</div>
<div><br>
</div>
<div> Weight factors for state symmetry 1: 0.16667</div>
<div> Weight factors for state symmetry 2: 0.16667 0.16667
0.16667</div>
<div> Weight factors for state symmetry 3: 0.16667</div>
<div> Weight factors for state symmetry 4: 0.16667</div>
<div><br>
</div>
<div> Number of orbital rotations: 10 ( 1
Core/Active 3 Core/Virtual 0 Active/Active 6
Active/Virtual)</div>
<div> Total number of variables: 34</div>
<div><br>
</div>
<div><br>
</div>
<div> ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ)
ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP
TIME</div>
<div><br>
</div>
<div> 1 15 28 0 -37.64593135 -37.66429825
-0.01836690 0.10268096 0.00000007 0.00000000 0.19D+00
0.03</div>
<div> 2 13 20 0 -37.66377799 -37.66380618
-0.00002818 0.00563269 0.00000000 0.00000000 0.63D-02
0.05</div>
<div> 3 14 20 0 -37.66380621 -37.66380621
0.00000000 0.00000966 0.00000000 0.00000000 0.11D-04
0.07</div>
<div><br>
</div>
<div> ** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT:
0.18D-07</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div> Results for state 1.4</div>
<div> =====================</div>
<div><br>
</div>
<div> !MCSCF STATE 1.4 Energy -37.699470007277</div>
<div> Nuclear energy 0.00000000</div>
<div> Kinetic energy 37.66356229</div>
<div> One electron energy -50.41264222</div>
<div> Two electron energy 12.71317221</div>
<div> Virial ratio 2.00095338</div>
<div><br>
</div>
<div> !MCSCF STATE 1.4 Dipole moment 0.00000000
0.00000000 0.00000000</div>
<div> Dipole moment /Debye 0.00000000
0.00000000 0.00000000</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div> Results for state 1.1</div>
<div> =====================</div>
<div><br>
</div>
<div> !MCSCF STATE 1.1 Energy -37.641333098126</div>
<div> Nuclear energy 0.00000000</div>
<div> Kinetic energy 37.66356229</div>
<div> One electron energy -50.41264222</div>
<div> Two electron energy 12.77130912</div>
<div> Virial ratio 1.99940980</div>
<div><br>
</div>
<div> !MCSCF STATE 1.1 Dipole moment 0.00000000
0.00000000 0.00000000</div>
<div> Dipole moment /Debye 0.00000000
0.00000000 0.00000000</div>
<div><br>
</div>
<div> Results for state 2.1</div>
<div> =====================</div>
<div><br>
</div>
<div> !MCSCF STATE 2.1 Energy -37.641333098124</div>
<div> Nuclear energy 0.00000000</div>
<div> Kinetic energy 37.66356229</div>
<div> One electron energy -50.41264222</div>
<div> Two electron energy 12.77130912</div>
<div> Virial ratio 1.99940980</div>
<div><br>
</div>
<div> !MCSCF STATE 2.1 Dipole moment 0.00000000
0.00000000 0.00000000</div>
<div> Dipole moment /Debye 0.00000000
0.00000000 0.00000000</div>
<div><br>
</div>
<div> Results for state 3.1</div>
<div> =====================</div>
<div><br>
</div>
<div> !MCSCF STATE 3.1 Energy -37.601761043804</div>
<div> Nuclear energy 0.00000000</div>
<div> Kinetic energy 37.64112681</div>
<div> One electron energy -50.36983335</div>
<div> Two electron energy 12.76807230</div>
<div> Virial ratio 1.99895418</div>
<div><br>
</div>
<div> !MCSCF STATE 3.1 Dipole moment 0.00000000
0.00000000 0.00000000</div>
<div> Dipole moment /Debye 0.00000000
0.00000000 0.00000000</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div> Results for state 1.6</div>
<div> =====================</div>
<div><br>
</div>
<div> !MCSCF STATE 1.6 Energy -37.699470007277</div>
<div> Nuclear energy 0.00000000</div>
<div> Kinetic energy 37.66356229</div>
<div> One electron energy -50.41264222</div>
<div> Two electron energy 12.71317221</div>
<div> Virial ratio 2.00095338</div>
<div><br>
</div>
<div> !MCSCF STATE 1.6 Dipole moment 0.00000000
0.00000000 0.00000000</div>
<div> Dipole moment /Debye 0.00000000
0.00000000 0.00000000</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div> Results for state 1.7</div>
<div> =====================</div>
<div><br>
</div>
<div> !MCSCF STATE 1.7 Energy -37.699470007277</div>
<div> Nuclear energy 0.00000000</div>
<div> Kinetic energy 37.66356229</div>
<div> One electron energy -50.41264222</div>
<div> Two electron energy 12.71317221</div>
<div> Virial ratio 2.00095338</div>
<div><br>
</div>
<div> !MCSCF STATE 1.7 Dipole moment 0.00000000
0.00000000 0.00000000</div>
<div> Dipole moment /Debye 0.00000000
0.00000000 0.00000000</div>
<div><br>
</div>
<div> State-averaged charge density matrix saved on record
2140.2 (density set 1)</div>
<div><br>
</div>
<div><br>
</div>
<div> NATURAL ORBITALS (state averaged)</div>
<div> =================================</div>
<div><br>
</div>
<div> Orb Occ Energy Coefficients</div>
<div><br>
</div>
<div> 1 1s 1 1s 1 1s
1 3d0 1 3d2+ </div>
<div><br>
</div>
<div> 1.1 2.00000 -11.329890 0.999887 -0.012579
0.000191 0.000000 0.000000</div>
<div><br>
</div>
<div> 2.1 1.93913 -0.695728 0.015575 1.015841
-0.016981 0.000000 0.000000</div>
<div><br>
</div>
<div> 1 2px 1 2px </div>
<div><br>
</div>
<div> 1.2 0.68696 -0.060968 0.988165 0.014326</div>
<div><br>
</div>
<div> 1 2py 1 2py </div>
<div><br>
</div>
<div> 1.3 0.68696 -0.060968 0.988165 0.014326</div>
<div><br>
</div>
<div> 1 2pz 1 2pz </div>
<div><br>
</div>
<div> 1.5 0.68696 -0.060968 0.988165 0.014326</div>
<div> </div>
<div><br>
</div>
<div> Natural orbital dump (state averaged) at molpro section
2140.2 (Orbital set 2)</div>
<div><br>
</div>
<div><br>
</div>
<div> CI vector for state symmetry 1</div>
<div> ==============================</div>
<div><br>
</div>
<div> 2 a a 0 0.9890186</div>
<div> 0 a a 2 -0.1477909</div>
<div><br>
</div>
<div> TOTAL ENERGIES -37.69947001</div>
<div><br>
</div>
<div> CI vector for state symmetry 2</div>
<div> ==============================</div>
<div><br>
</div>
<div> 2 0 0 2 0.0002186 0.8075303 0.5557547</div>
<div> 2 0 2 0 -0.6994511 -0.4035758 0.5557547</div>
<div> 2 2 0 0 0.6992324 -0.4039545 0.5557547</div>
<div> 0 2 0 2 -0.1045203 -0.0603071 -0.1564289</div>
<div> 0 0 2 2 0.1044876 -0.0603637 -0.1564289</div>
<div> 0 2 2 0 0.0000327 0.1206707 -0.1564289</div>
<div><br>
</div>
<div> TOTAL ENERGIES -37.64133310
-37.64133310 -37.60176104</div>
<div><br>
</div>
<div> CI vector for state symmetry 3</div>
<div> ==============================</div>
<div><br>
</div>
<div> 2 a 0 a 0.9890186</div>
<div> 0 a 2 a -0.1477909</div>
<div><br>
</div>
<div> TOTAL ENERGIES -37.69947001</div>
<div><br>
</div>
<div> CI vector for state symmetry 4</div>
<div> ==============================</div>
<div><br>
</div>
<div> 2 0 a a 0.9890186</div>
<div> 0 2 a a -0.1477909</div>
<div><br>
</div>
<div> TOTAL ENERGIES -37.69947001</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div> **********************************************************************************************************************************</div>
<div> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES</div>
<div> 1 19 7.50 500 610
700 900 950 970 1000 129 960
1100 </div>
<div> VAR BASINP
GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS
S </div>
<div> 1400 1410
1200 1210 1080 1600 1650 1700 1380 </div>
<div> T V
H0 H01 AOSYM SMH MOLCAS OPER JKOP </div>
<div><br>
</div>
<div> 2 7 1.28 500 610
700 1000 520 2100 2140 </div>
<div> VAR BASINP
GEOM BASIS MCVARS RHF MCSCF </div>
<div><br>
</div>
<div> PROGRAMS * TOTAL MULTI RHF INT
FILE</div>
<div> CPU TIMES * 0.25 0.09 0.01 0.02
0.00</div>
<div> REAL TIME * 1.05 SEC</div>
<div> DISK USED * 25.97 MB </div>
<div> SF USED * 10.84 MB </div>
<div> GA USED * 0.00 MB (max) 0.00 MB
(current)</div>
<div> **********************************************************************************************************************************</div>
<div><br>
</div>
<div>1PROGRAM * CI (Multireference internally contracted CI)
Authors: H.-J. Werner, P.J. Knowles, 1987</div>
<div><br>
</div>
<div><br>
</div>
<div> Convergence thresholds: THRVAR = 1.00D-08 THRDEN =
1.00D-06</div>
<div><br>
</div>
<div> Number of optimized states: 1 Roots: 1</div>
<div> Number of reference states: 1 Roots: 1</div>
<div><br>
</div>
<div> Reference symmetry: 4 Triplet </div>
<div> Number of electrons: 6</div>
<div> Maximum number of shells: 2</div>
<div> Maximum number of spin couplings: 3</div>
<div><br>
</div>
<div> Reference space: 2 conf 2 CSFs</div>
<div> N elec internal: 13 conf 15 CSFs</div>
<div> N-1 el internal: 16 conf 24 CSFs</div>
<div> N-2 el internal: 7 conf 17 CSFs</div>
<div><br>
</div>
<div> Number of electrons in valence space:
4</div>
<div> Maximum number of open shell orbitals in reference space:
2</div>
<div> Maximum number of open shell orbitals in internal spaces:
4</div>
<div><br>
</div>
<div><br>
</div>
<div> Number of core orbitals: 1 ( 1 0 0 0 0
0 0 )</div>
<div> Number of active orbitals: 4 ( 1 1 1 0 1
0 0 )</div>
<div> Number of external orbitals: 9 ( 3 1 1 1 1
1 1 )</div>
<div><br>
</div>
<div> Molecular orbitals read from record 2140.2
Type=MCSCF/NATURAL </div>
<div><br>
</div>
<div> Coulomb and exchange operators available. No
transformation done.</div>
<div><br>
</div>
<div> Number of p-space configurations: 1</div>
<div><br>
</div>
<div> Reference wavefunction optimized for reference space
(refopt=1)</div>
<div><br>
</div>
<div> State Reference Energy </div>
<div> 1 -37.69947001</div>
<div><br>
</div>
<div> Number of blocks in overlap matrix: 10 Smallest
eigenvalue: 0.10D+01</div>
<div> Number of N-2 electron functions: 10</div>
<div> Number of N-1 electron functions: 24</div>
<div><br>
</div>
<div> Number of internal configurations: 2</div>
<div> Number of singly external configurations: 27</div>
<div> Number of doubly external configurations: 57</div>
<div> Total number of contracted configurations: 86</div>
<div> Total number of uncontracted configurations: 117</div>
<div><br>
</div>
<div> Diagonal Coupling coefficients finished.
Storage: 1044 words, CPU-Time: 0.00 seconds.</div>
<div> Energy denominators for pairs finished in 1 passes.
Storage: 472 words, CPU-time: 0.00 seconds.</div>
<div><br>
</div>
<div> ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL
ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P)
TIME</div>
<div> 1 1 1 1.00000000 0.00000000
-37.69947001 0.00000000 -0.06042931 0.20D-01 0.11D-01
0.01</div>
<div> 2 1 1 1.03079707 -0.06041629
-37.75988630 -0.06041629 -0.00027100 0.39D-04 0.68D-04
0.02</div>
<div> 3 1 1 1.03118518 -0.06069325
-37.76016326 -0.00027696 -0.00000283 0.11D-05 0.44D-06
0.02</div>
<div> 4 1 1 1.03122595 -0.06069612
-37.76016613 -0.00000287 -0.00000004 0.16D-07 0.56D-08
0.03</div>
<div> 5 1 1 1.03122967 -0.06069616
-37.76016617 -0.00000004 0.00000000 0.23D-09 0.83D-10
0.04</div>
<div><br>
</div>
<div><br>
</div>
<div> =====================================</div>
<div> Analysis of CPU times by interactions</div>
<div> =====================================</div>
<div><br>
</div>
<div> I S P</div>
<div><br>
</div>
<div> I 0.0%</div>
<div> S 0.0% 25.0%</div>
<div> P 0.0% 25.0% 0.0%</div>
<div><br>
</div>
<div> Initialization: 25.0%</div>
<div> Other: 25.0%</div>
<div><br>
</div>
<div> Total CPU: 0.0 seconds</div>
<div> =====================================</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div> Wavefunction saved on 6100.2</div>
<div><br>
</div>
<div> Reference coefficients greater than 0.0500000</div>
<div> =============================================</div>
<div> 2//0 0.9751320</div>
<div> 0//2 -0.1372355</div>
<div><br>
</div>
<div> Coefficients of singly external configurations greater
than 0.0500000</div>
<div> =====================================================================</div>
<div><br>
</div>
<div> /\/0 4.1 -0.0528249</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div> RESULTS FOR STATE 1.4</div>
<div> =====================</div>
<div><br>
</div>
<div> Coefficient of reference function: C(0) = 0.98470592
(fixed) 0.98474163 (relaxed)</div>
<div><br>
</div>
<div> Energy contributions of configuration classes</div>
<div><br>
</div>
<div> CLASS SQ.NORM ECORR1 ECORR2</div>
<div> +++++++++++++++++++++++++++++++++++++++++++++++++++</div>
<div> Internals 0.00007255 0.00000000 -0.00000427</div>
<div> Singles 0.01993901 -0.03544925 -0.03554595</div>
<div> Pairs 0.01129292 -0.02524691 -0.02514595</div>
<div> Total 1.03130448 -0.06069616 -0.06069616</div>
<div> +++++++++++++++++++++++++++++++++++++++++++++++++++</div>
<div><br>
</div>
<div><br>
</div>
<div> Reference energy -37.69947001</div>
<div> Nuclear energy 0.00000000</div>
<div> Kinetic energy 37.73463183</div>
<div> One electron energy -50.39473530</div>
<div> Two electron energy 12.63456913</div>
<div> Virial quotient -1.00067668</div>
<div> Correlation energy -0.06069616</div>
<div> !MRCI STATE 1.4 Energy -37.760166167986</div>
<div><br>
</div>
<div> !MRCI STATE 1.4 Dipole moment 0.00000000
0.00000000 0.00000000</div>
<div> Dipole moment /Debye 0.00000000
0.00000000 0.00000000</div>
<div><br>
</div>
<div> Cluster corrected energies -37.76206623
(Davidson, fixed reference)</div>
<div> Cluster corrected energies -37.76206169
(Davidson, relaxed reference)</div>
<div><br>
</div>
<div> Cluster corrected energies -37.76111597 (Pople,
fixed reference)</div>
<div> Cluster corrected energies -37.76016617 (Pople,
relaxed reference)</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div> **********************************************************************************************************************************</div>
<div> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES</div>
<div> 1 19 7.50 500 610
700 900 950 970 1000 129 960
1100 </div>
<div> VAR BASINP
GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS
S </div>
<div> 1400 1410
1200 1210 1080 1600 1650 1700 1380 </div>
<div> T V
H0 H01 AOSYM SMH MOLCAS OPER JKOP </div>
<div><br>
</div>
<div> 2 8 1.30 500 610
700 1000 520 2100 2140 6100 </div>
<div> VAR BASINP
GEOM BASIS MCVARS RHF MCSCF MRCI </div>
<div><br>
</div>
<div> PROGRAMS * TOTAL CI MULTI RHF
INT FILE</div>
<div> CPU TIMES * 0.32 0.06 0.09 0.01
0.02 0.00</div>
<div> REAL TIME * 1.30 SEC</div>
<div> DISK USED * 25.97 MB </div>
<div> SF USED * 10.84 MB </div>
<div> GA USED * 0.00 MB (max) 0.00 MB
(current)</div>
<div> **********************************************************************************************************************************</div>
<div><br>
</div>
<div>1PROGRAM * CI (Multireference internally contracted CI)
Authors: H.-J. Werner, P.J. Knowles, 1987</div>
<div><br>
</div>
<div><br>
</div>
<div> Convergence thresholds: THRVAR = 1.00D-08 THRDEN =
1.00D-06</div>
<div><br>
</div>
<div> Number of optimized states: 3 Roots: 1 2 3</div>
<div> Number of reference states: 3 Roots: 1 2 3</div>
<div><br>
</div>
<div> Reference symmetry: 1 Singlet </div>
<div> Number of electrons: 6</div>
<div> Maximum number of shells: 3</div>
<div> Maximum number of spin couplings: 2</div>
<div><br>
</div>
<div> Reference space: 6 conf 6 CSFs</div>
<div> N elec internal: 19 conf 20 CSFs</div>
<div> N-1 el internal: 16 conf 20 CSFs</div>
<div> N-2 el internal: 10 conf 16 CSFs</div>
<div><br>
</div>
<div> Number of electrons in valence space:
4</div>
<div> Maximum number of open shell orbitals in reference space:
0</div>
<div> Maximum number of open shell orbitals in internal spaces:
4</div>
<div><br>
</div>
<div><br>
</div>
<div> Number of core orbitals: 1 ( 1 0 0 0 0
0 0 )</div>
<div> Number of active orbitals: 4 ( 1 1 1 0 1
0 0 )</div>
<div> Number of external orbitals: 9 ( 3 1 1 1 1
1 1 )</div>
<div><br>
</div>
<div> Molecular orbitals read from record 2140.2
Type=MCSCF/NATURAL </div>
<div><br>
</div>
<div> Coulomb and exchange operators available. No
transformation done.</div>
<div><br>
</div>
<div> Number of p-space configurations: 3</div>
<div><br>
</div>
<div> Reference wavefunction optimized for reference space
(refopt=1)</div>
<div><br>
</div>
<div> State Reference Energy </div>
<div> 1 -37.64133310</div>
<div> 2 -37.64133310</div>
<div> 3 -37.60176104</div>
<div><br>
</div>
<div> Number of blocks in overlap matrix: 13 Smallest
eigenvalue: 0.85D+00</div>
<div> Number of N-2 electron functions: 16</div>
<div> Number of N-1 electron functions: 20</div>
<div><br>
</div>
<div> Number of internal configurations: 6</div>
<div> Number of singly external configurations: 24</div>
<div> Number of doubly external configurations: 108</div>
<div> Total number of contracted configurations: 138</div>
<div> Total number of uncontracted configurations: 138</div>
<div><br>
</div>
<div> Diagonal Coupling coefficients finished.
Storage: 1569 words, CPU-Time: 0.00 seconds.</div>
<div> Energy denominators for pairs finished in 1 passes.
Storage: 546 words, CPU-time: 0.00 seconds.</div>
<div><br>
</div>
<div> ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL
ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P)
TIME</div>
<div> 1 1 1 1.00000000 0.00000000
-37.64133310 0.00000000 -0.06183927 0.18D-01 0.12D-01
0.01</div>
<div> 1 2 2 1.00000000 0.00000000
-37.64133310 0.00000000 -0.06189896 0.18D-01 0.12D-01
0.01</div>
<div> 1 3 3 1.00000000 0.00000000
-37.60176104 0.00000000 -0.04866543 0.43D-02 0.20D-01
0.01</div>
<div> 2 1 1 1.03134280 -0.06339153
-37.70472463 -0.06339153 -0.00086210 0.14D-03 0.20D-03
0.02</div>
<div> 2 2 2 1.03134270 -0.06336593
-37.70469903 -0.06336593 -0.00088929 0.14D-03 0.21D-03
0.02</div>
<div> 2 3 3 1.02547676 -0.05012153
-37.65188257 -0.05012153 -0.00072922 0.13D-03 0.21D-03
0.02</div>
<div> 3 1 1 1.03251356 -0.06428067
-37.70561377 -0.00088914 -0.00002095 0.92D-05 0.35D-05
0.03</div>
<div> 3 2 2 1.03250502 -0.06427967
-37.70561277 -0.00091374 -0.00002173 0.93D-05 0.38D-05
0.03</div>
<div> 3 3 3 1.02699722 -0.05089547
-37.65265651 -0.00077394 -0.00001863 0.12D-04 0.25D-05
0.03</div>
<div> 4 1 1 1.03278339 -0.06430851
-37.70564160 -0.00002784 -0.00000081 0.21D-06 0.17D-06
0.04</div>
<div> 4 2 2 1.03278328 -0.06430848
-37.70564158 -0.00002881 -0.00000082 0.22D-06 0.17D-06
0.04</div>
<div> 4 3 3 1.02732552 -0.05091481
-37.65267585 -0.00001934 -0.00000039 0.13D-06 0.68D-07
0.04</div>
<div> 5 1 1 1.03279835 -0.06430948
-37.70564258 -0.00000098 -0.00000001 0.18D-08 0.38D-08
0.05</div>
<div> 5 2 2 1.03279787 -0.06430948
-37.70564258 -0.00000100 -0.00000001 0.23D-08 0.39D-08
0.05</div>
<div> 5 3 3 1.02733347 -0.05091524
-37.65267628 -0.00000043 -0.00000001 0.43D-09 0.37D-08
0.05</div>
<div> 6 1 1 1.03279818 -0.06430950
-37.70564259 -0.00000001 0.00000000 0.34D-10 0.69D-10
0.06</div>
<div> 6 2 2 1.03279835 -0.06430948
-37.70564258 0.00000000 -0.00000001 0.18D-08 0.38D-08
0.06</div>
<div> 6 3 3 1.02733347 -0.05091524
-37.65267628 0.00000000 -0.00000001 0.42D-09 0.37D-08
0.06</div>
<div><br>
</div>
<div><br>
</div>
<div> =====================================</div>
<div> Analysis of CPU times by interactions</div>
<div> =====================================</div>
<div><br>
</div>
<div> I S P</div>
<div><br>
</div>
<div> I 0.0%</div>
<div> S 0.0% 50.0%</div>
<div> P 0.0% 33.3% 0.0%</div>
<div><br>
</div>
<div> Initialization: 16.7%</div>
<div> Other: 0.0%</div>
<div><br>
</div>
<div> Total CPU: 0.1 seconds</div>
<div> =====================================</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div> Wavefunction saved on 6101.2</div>
<div><br>
</div>
<div> Reference coefficients greater than 0.0500000</div>
<div> =============================================</div>
<div> 2002 -0.0032874 0.7953845 0.5489421</div>
<div> 2200 0.6904658 -0.3948448 0.5489423</div>
<div> 2020 -0.6871785 -0.4005388 0.5489422</div>
<div> 0022 0.0984049 -0.0562687 -0.1520760</div>
<div> 0220 -0.0004687 0.1133518 -0.1520759</div>
<div> 0202 -0.0979364 -0.0570802 -0.1520755</div>
<div><br>
</div>
<div> Coefficients of singly external configurations greater
than 0.0500000</div>
<div> =====================================================================</div>
<div><br>
</div>
<div> \/\0 1.4 0.0867296 -0.0035904 0.0058110</div>
<div> \0/\ 1.7 -0.0464714 -0.0733221 0.0058113</div>
<div> \/0\ 1.6 0.0470755 -0.0729356 0.0058090</div>
<div> /\\0 1.4 0.0500349 0.0070442 -0.0100636</div>
<div><br>
</div>
<div> Coefficients of fixed reference functions:</div>
<div> ==========================================</div>
<div><br>
</div>
<div> State Coefficients</div>
<div> 1 0.983963 -0.004085 0.000000</div>
<div> 2 0.004085 0.983962 0.000000</div>
<div> 3 0.000000 0.000000 0.986599</div>
<div><br>
</div>
<div> Coefficients of rotated reference functions:</div>
<div> ============================================</div>
<div><br>
</div>
<div> State Coefficients</div>
<div> 1 0.983971 0.000000 0.000000</div>
<div> 2 0.000000 0.983971 0.000000</div>
<div> 3 0.000000 0.000000 0.986599</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div> RESULTS FOR STATE 1.1</div>
<div> =====================</div>
<div><br>
</div>
<div> Coefficient of reference function: C(0) = 0.98396257
(fixed) 0.98399358 (relaxed) 0.98397105 (rotated)</div>
<div><br>
</div>
<div> Energy contributions of configuration classes</div>
<div><br>
</div>
<div> CLASS SQ.NORM ECORR1 ECORR2</div>
<div> +++++++++++++++++++++++++++++++++++++++++++++++++++</div>
<div> Internals 0.00006304 0.00000000 -0.00000393</div>
<div> Singles 0.01843723 -0.03487507 -0.03491410</div>
<div> Pairs 0.01436302 -0.02943443 -0.02939147</div>
<div> Total 1.03286329 -0.06430950 -0.06430950</div>
<div> +++++++++++++++++++++++++++++++++++++++++++++++++++</div>
<div><br>
</div>
<div><br>
</div>
<div> Reference energy -37.64133310</div>
<div> Nuclear energy 0.00000000</div>
<div> Kinetic energy 37.66270818</div>
<div> One electron energy -50.31099308</div>
<div> Two electron energy 12.60535049</div>
<div> Virial quotient -1.00113997</div>
<div> Correlation energy -0.06430950</div>
<div> !MRCI STATE 1.1 Energy -37.705642594271</div>
<div><br>
</div>
<div> !MRCI STATE 1.1 Dipole moment 0.00000000
0.00000000 0.00000000</div>
<div> Dipole moment /Debye 0.00000000
0.00000000 0.00000000</div>
<div><br>
</div>
<div> Cluster corrected energies -37.70775602
(Davidson, fixed reference)</div>
<div> Cluster corrected energies -37.70775183
(Davidson, relaxed reference)</div>
<div> Cluster corrected energies -37.70775487
(Davidson, rotated reference)</div>
<div><br>
</div>
<div> Cluster corrected energies -37.70669902 (Pople,
fixed reference)</div>
<div> Cluster corrected energies -37.70669693 (Pople,
relaxed reference)</div>
<div> Cluster corrected energies -37.70669845 (Pople,
rotated reference)</div>
<div><br>
</div>
<div><br>
</div>
<div> Cluster corrections using rotated reference energy:</div>
<div><br>
</div>
<div> Reference energy (rotated) -37.64133310</div>
<div> MRCI Correlation energy -0.06430950</div>
<div><br>
</div>
<div> Cluster corrected energies -37.70775183
(Davidson, relaxed reference)</div>
<div> Cluster corrected energies -37.70775487
(Davidson, rotated reference)</div>
<div><br>
</div>
<div> Cluster corrected energies -37.70669693 (Pople,
relaxed reference)</div>
<div> Cluster corrected energies -37.70669845 (Pople,
rotated reference)</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div> RESULTS FOR STATE 2.1</div>
<div> =====================</div>
<div><br>
</div>
<div> Coefficient of reference function: C(0) = 0.98396243
(fixed) 0.98399351 (relaxed) 0.98397091 (rotated)</div>
<div><br>
</div>
<div> Energy contributions of configuration classes</div>
<div><br>
</div>
<div> CLASS SQ.NORM ECORR1 ECORR2</div>
<div> +++++++++++++++++++++++++++++++++++++++++++++++++++</div>
<div> Internals 0.00006316 0.00000000 -0.00000393</div>
<div> Singles 0.01843556 -0.03487500 -0.03491384</div>
<div> Pairs 0.01436486 -0.02943449 -0.02939171</div>
<div> Total 1.03286358 -0.06430948 -0.06430948</div>
<div> +++++++++++++++++++++++++++++++++++++++++++++++++++</div>
<div><br>
</div>
<div><br>
</div>
<div> Reference energy -37.64133310</div>
<div> Nuclear energy 0.00000000</div>
<div> Kinetic energy 37.66283613</div>
<div> One electron energy -50.31111604</div>
<div> Two electron energy 12.60547346</div>
<div> Virial quotient -1.00113657</div>
<div> Correlation energy -0.06430948</div>
<div> !MRCI STATE 2.1 Energy -37.705642581057</div>
<div><br>
</div>
<div> !MRCI STATE 2.1 Dipole moment 0.00000000
0.00000000 0.00000000</div>
<div> Dipole moment /Debye 0.00000000
0.00000000 0.00000000</div>
<div><br>
</div>
<div> Cluster corrected energies -37.70775602
(Davidson, fixed reference)</div>
<div> Cluster corrected energies -37.70775183
(Davidson, relaxed reference)</div>
<div> Cluster corrected energies -37.70775488
(Davidson, rotated reference)</div>
<div><br>
</div>
<div> Cluster corrected energies -37.70669902 (Pople,
fixed reference)</div>
<div> Cluster corrected energies -37.70669692 (Pople,
relaxed reference)</div>
<div> Cluster corrected energies -37.70669844 (Pople,
rotated reference)</div>
<div><br>
</div>
<div><br>
</div>
<div> Cluster corrections using rotated reference energy:</div>
<div><br>
</div>
<div> Reference energy (rotated) -37.64133310</div>
<div> MRCI Correlation energy -0.06430948</div>
<div><br>
</div>
<div> Cluster corrected energies -37.70775183
(Davidson, relaxed reference)</div>
<div> Cluster corrected energies -37.70775488
(Davidson, rotated reference)</div>
<div><br>
</div>
<div> Cluster corrected energies -37.70669692 (Pople,
relaxed reference)</div>
<div> Cluster corrected energies -37.70669844 (Pople,
rotated reference)</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div> RESULTS FOR STATE 3.1</div>
<div> =====================</div>
<div><br>
</div>
<div> Coefficient of reference function: C(0) = 0.98659885
(fixed) 0.98660720 (relaxed) 0.98659885 (rotated)</div>
<div><br>
</div>
<div> Energy contributions of configuration classes</div>
<div><br>
</div>
<div> CLASS SQ.NORM ECORR1 ECORR2</div>
<div> +++++++++++++++++++++++++++++++++++++++++++++++++++</div>
<div> Internals 0.00001694 0.00000000 -0.00000084</div>
<div> Singles 0.00513881 -0.00542665 -0.00553685</div>
<div> Pairs 0.02219511 -0.04548859 -0.04537755</div>
<div> Total 1.02735087 -0.05091524 -0.05091524</div>
<div> +++++++++++++++++++++++++++++++++++++++++++++++++++</div>
<div><br>
</div>
<div><br>
</div>
<div> Reference energy -37.60176104</div>
<div> Nuclear energy 0.00000000</div>
<div> Kinetic energy 37.59595795</div>
<div> One electron energy -50.22025226</div>
<div> Two electron energy 12.56757598</div>
<div> Virial quotient -1.00150863</div>
<div> Correlation energy -0.05091524</div>
<div> !MRCI STATE 3.1 Energy -37.652676280612</div>
<div><br>
</div>
<div> !MRCI STATE 3.1 Dipole moment 0.00000000
0.00000000 0.00000000</div>
<div> Dipole moment /Debye 0.00000000
0.00000000 0.00000000</div>
<div><br>
</div>
<div> Cluster corrected energies -37.65406886
(Davidson, fixed reference)</div>
<div> Cluster corrected energies -37.65406797
(Davidson, relaxed reference)</div>
<div> Cluster corrected energies -37.65406886
(Davidson, rotated reference)</div>
<div><br>
</div>
<div> Cluster corrected energies -37.65337244 (Pople,
fixed reference)</div>
<div> Cluster corrected energies -37.65337200 (Pople,
relaxed reference)</div>
<div> Cluster corrected energies -37.65337244 (Pople,
rotated reference)</div>
<div><br>
</div>
<div><br>
</div>
<div> Cluster corrections using rotated reference energy:</div>
<div><br>
</div>
<div> Reference energy (rotated) -37.60176104</div>
<div> MRCI Correlation energy -0.05091524</div>
<div><br>
</div>
<div> Cluster corrected energies -37.65406797
(Davidson, relaxed reference)</div>
<div> Cluster corrected energies -37.65406886
(Davidson, rotated reference)</div>
<div><br>
</div>
<div> Cluster corrected energies -37.65337200 (Pople,
relaxed reference)</div>
<div> Cluster corrected energies -37.65337244 (Pople,
rotated reference)</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div> **********************************************************************************************************************************</div>
<div> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES</div>
<div> 1 19 7.50 500 610
700 900 950 970 1000 129 960
1100 </div>
<div> VAR BASINP
GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS
S </div>
<div> 1400 1410
1200 1210 1080 1600 1650 1700 1380 </div>
<div> T V
H0 H01 AOSYM SMH MOLCAS OPER JKOP </div>
<div><br>
</div>
<div> 2 9 1.31 500 610
700 1000 520 2100 2140 6100 6101 </div>
<div> VAR BASINP
GEOM BASIS MCVARS RHF MCSCF MRCI MRCI </div>
<div><br>
</div>
<div> PROGRAMS * TOTAL CI CI MULTI
RHF INT FILE</div>
<div> CPU TIMES * 0.41 0.09 0.06 0.09
0.01 0.02 0.00</div>
<div> REAL TIME * 1.65 SEC</div>
<div> DISK USED * 25.97 MB </div>
<div> SF USED * 10.84 MB </div>
<div> GA USED * 0.00 MB (max) 0.00 MB
(current)</div>
<div> **********************************************************************************************************************************</div>
<div><br>
</div>
<div>1PROGRAM * CI (Multireference internally contracted CI)
Authors: H.-J. Werner, P.J. Knowles, 1987</div>
<div><br>
</div>
<div><br>
</div>
<div> Convergence thresholds: THRVAR = 1.00D-08 THRDEN =
1.00D-06</div>
<div><br>
</div>
<div> Number of optimized states: 1 Roots: 1</div>
<div> Number of reference states: 1 Roots: 1</div>
<div><br>
</div>
<div> Reference symmetry: 6 Triplet </div>
<div> Number of electrons: 6</div>
<div> Maximum number of shells: 2</div>
<div> Maximum number of spin couplings: 3</div>
<div><br>
</div>
<div> Reference space: 2 conf 2 CSFs</div>
<div> N elec internal: 13 conf 15 CSFs</div>
<div> N-1 el internal: 16 conf 24 CSFs</div>
<div> N-2 el internal: 7 conf 17 CSFs</div>
<div><br>
</div>
<div> Number of electrons in valence space:
4</div>
<div> Maximum number of open shell orbitals in reference space:
2</div>
<div> Maximum number of open shell orbitals in internal spaces:
4</div>
<div><br>
</div>
<div><br>
</div>
<div> Number of core orbitals: 1 ( 1 0 0 0 0
0 0 )</div>
<div> Number of active orbitals: 4 ( 1 1 1 0 1
0 0 )</div>
<div> Number of external orbitals: 9 ( 3 1 1 1 1
1 1 )</div>
<div><br>
</div>
<div> Molecular orbitals read from record 2140.2
Type=MCSCF/NATURAL </div>
<div><br>
</div>
<div> Coulomb and exchange operators available. No
transformation done.</div>
<div><br>
</div>
<div> Number of p-space configurations: 1</div>
<div><br>
</div>
<div> Reference wavefunction optimized for reference space
(refopt=1)</div>
<div><br>
</div>
<div> State Reference Energy </div>
<div> 1 -37.69947001</div>
<div><br>
</div>
<div> Number of blocks in overlap matrix: 10 Smallest
eigenvalue: 0.10D+01</div>
<div> Number of N-2 electron functions: 10</div>
<div> Number of N-1 electron functions: 24</div>
<div><br>
</div>
<div> Number of internal configurations: 2</div>
<div> Number of singly external configurations: 27</div>
<div> Number of doubly external configurations: 57</div>
<div> Total number of contracted configurations: 86</div>
<div> Total number of uncontracted configurations: 117</div>
<div><br>
</div>
<div> Diagonal Coupling coefficients finished.
Storage: 1044 words, CPU-Time: 0.00 seconds.</div>
<div> Energy denominators for pairs finished in 1 passes.
Storage: 472 words, CPU-time: 0.00 seconds.</div>
<div><br>
</div>
<div> ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL
ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P)
TIME</div>
<div> 1 1 1 1.00000000 0.00000000
-37.69947001 0.00000000 -0.06015599 0.20D-01 0.11D-01
0.01</div>
<div> 2 1 1 1.03078244 -0.06041444
-37.75988445 -0.06041444 -0.00027197 0.40D-04 0.67D-04
0.01</div>
<div> 3 1 1 1.03118625 -0.06069316
-37.76016317 -0.00027871 -0.00000292 0.11D-05 0.46D-06
0.01</div>
<div> 4 1 1 1.03122621 -0.06069612
-37.76016612 -0.00000296 -0.00000004 0.18D-07 0.60D-08
0.02</div>
<div> 5 1 1 1.03122971 -0.06069616
-37.76016617 -0.00000005 0.00000000 0.25D-09 0.92D-10
0.03</div>
<div><br>
</div>
<div><br>
</div>
<div> =====================================</div>
<div> Analysis of CPU times by interactions</div>
<div> =====================================</div>
<div><br>
</div>
<div> I S P</div>
<div><br>
</div>
<div> I 0.0%</div>
<div> S 0.0% 33.3%</div>
<div> P 0.0% 33.3% 0.0%</div>
<div><br>
</div>
<div> Initialization: 33.3%</div>
<div> Other: 0.0%</div>
<div><br>
</div>
<div> Total CPU: 0.0 seconds</div>
<div> =====================================</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div> Wavefunction saved on 6102.2</div>
<div><br>
</div>
<div> Reference coefficients greater than 0.0500000</div>
<div> =============================================</div>
<div> 2/0/ 0.9751320</div>
<div> 0/2/ -0.1372355</div>
<div><br>
</div>
<div> Coefficients of singly external configurations greater
than 0.0500000</div>
<div> =====================================================================</div>
<div><br>
</div>
<div> /\0/ 5.1 0.0549463</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div> RESULTS FOR STATE 1.6</div>
<div> =====================</div>
<div><br>
</div>
<div> Coefficient of reference function: C(0) = 0.98470590
(fixed) 0.98474161 (relaxed)</div>
<div><br>
</div>
<div> Energy contributions of configuration classes</div>
<div><br>
</div>
<div> CLASS SQ.NORM ECORR1 ECORR2</div>
<div> +++++++++++++++++++++++++++++++++++++++++++++++++++</div>
<div> Internals 0.00007255 0.00000000 -0.00000427</div>
<div> Singles 0.01993915 -0.03544937 -0.03554595</div>
<div> Pairs 0.01129282 -0.02524679 -0.02514594</div>
<div> Total 1.03130452 -0.06069616 -0.06069616</div>
<div> +++++++++++++++++++++++++++++++++++++++++++++++++++</div>
<div><br>
</div>
<div><br>
</div>
<div> Reference energy -37.69947001</div>
<div> Nuclear energy 0.00000000</div>
<div> Kinetic energy 37.73463219</div>
<div> One electron energy -50.39473451</div>
<div> Two electron energy 12.63456834</div>
<div> Virial quotient -1.00067667</div>
<div> Correlation energy -0.06069616</div>
<div> !MRCI STATE 1.6 Energy -37.760166167916</div>
<div><br>
</div>
<div> !MRCI STATE 1.6 Dipole moment 0.00000000
0.00000000 0.00000000</div>
<div> Dipole moment /Debye 0.00000000
0.00000000 0.00000000</div>
<div><br>
</div>
<div> Cluster corrected energies -37.76206623
(Davidson, fixed reference)</div>
<div> Cluster corrected energies -37.76206169
(Davidson, relaxed reference)</div>
<div><br>
</div>
<div> Cluster corrected energies -37.76111597 (Pople,
fixed reference)</div>
<div> Cluster corrected energies -37.76016617 (Pople,
relaxed reference)</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div> **********************************************************************************************************************************</div>
<div> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES</div>
<div> 1 19 7.50 500 610
700 900 950 970 1000 129 960
1100 </div>
<div> VAR BASINP
GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS
S </div>
<div> 1400 1410
1200 1210 1080 1600 1650 1700 1380 </div>
<div> T V
H0 H01 AOSYM SMH MOLCAS OPER JKOP </div>
<div><br>
</div>
<div> 2 10 1.31 500 610
700 1000 520 2100 2140 6100 6101
6102 </div>
<div> VAR BASINP
GEOM BASIS MCVARS RHF MCSCF MRCI MRCI
MRCI </div>
<div><br>
</div>
<div> PROGRAMS * TOTAL CI CI CI
MULTI RHF INT FILE</div>
<div> CPU TIMES * 0.47 0.05 0.09 0.06
0.09 0.01 0.02 0.00</div>
<div> REAL TIME * 1.86 SEC</div>
<div> DISK USED * 25.97 MB </div>
<div> SF USED * 10.84 MB </div>
<div> GA USED * 0.00 MB (max) 0.00 MB
(current)</div>
<div> **********************************************************************************************************************************</div>
<div><br>
</div>
<div>1PROGRAM * CI (Multireference internally contracted CI)
Authors: H.-J. Werner, P.J. Knowles, 1987</div>
<div><br>
</div>
<div><br>
</div>
<div> Convergence thresholds: THRVAR = 1.00D-08 THRDEN =
1.00D-06</div>
<div><br>
</div>
<div> Number of optimized states: 1 Roots: 1</div>
<div> Number of reference states: 1 Roots: 1</div>
<div><br>
</div>
<div> Reference symmetry: 7 Triplet </div>
<div> Number of electrons: 6</div>
<div> Maximum number of shells: 2</div>
<div> Maximum number of spin couplings: 3</div>
<div><br>
</div>
<div> Reference space: 2 conf 2 CSFs</div>
<div> N elec internal: 13 conf 15 CSFs</div>
<div> N-1 el internal: 16 conf 24 CSFs</div>
<div> N-2 el internal: 7 conf 17 CSFs</div>
<div><br>
</div>
<div> Number of electrons in valence space:
4</div>
<div> Maximum number of open shell orbitals in reference space:
2</div>
<div> Maximum number of open shell orbitals in internal spaces:
4</div>
<div><br>
</div>
<div><br>
</div>
<div> Number of core orbitals: 1 ( 1 0 0 0 0
0 0 )</div>
<div> Number of active orbitals: 4 ( 1 1 1 0 1
0 0 )</div>
<div> Number of external orbitals: 9 ( 3 1 1 1 1
1 1 )</div>
<div><br>
</div>
<div> Molecular orbitals read from record 2140.2
Type=MCSCF/NATURAL </div>
<div><br>
</div>
<div> Coulomb and exchange operators available. No
transformation done.</div>
<div><br>
</div>
<div> Number of p-space configurations: 1</div>
<div><br>
</div>
<div> Reference wavefunction optimized for reference space
(refopt=1)</div>
<div><br>
</div>
<div> State Reference Energy </div>
<div> 1 -37.69947001</div>
<div><br>
</div>
<div> Number of blocks in overlap matrix: 10 Smallest
eigenvalue: 0.10D+01</div>
<div> Number of N-2 electron functions: 10</div>
<div> Number of N-1 electron functions: 24</div>
<div><br>
</div>
<div> Number of internal configurations: 2</div>
<div> Number of singly external configurations: 27</div>
<div> Number of doubly external configurations: 57</div>
<div> Total number of contracted configurations: 86</div>
<div> Total number of uncontracted configurations: 117</div>
<div><br>
</div>
<div> Diagonal Coupling coefficients finished.
Storage: 1044 words, CPU-Time: 0.00 seconds.</div>
<div> Energy denominators for pairs finished in 1 passes.
Storage: 472 words, CPU-time: 0.00 seconds.</div>
<div><br>
</div>
<div> ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL
ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P)
TIME</div>
<div> 1 1 1 1.00000000 0.00000000
-37.69947001 0.00000000 -0.06000442 0.19D-01 0.11D-01
0.01</div>
<div> 2 1 1 1.03077775 -0.06041507
-37.75988508 -0.06041507 -0.00027058 0.40D-04 0.66D-04
0.02</div>
<div> 3 1 1 1.03118773 -0.06069320
-37.76016321 -0.00027813 -0.00000288 0.11D-05 0.45D-06
0.02</div>
<div> 4 1 1 1.03122631 -0.06069611
-37.76016612 -0.00000291 -0.00000004 0.18D-07 0.59D-08
0.03</div>
<div> 5 1 1 1.03122970 -0.06069616
-37.76016617 -0.00000005 0.00000000 0.22D-09 0.92D-10
0.03</div>
<div><br>
</div>
<div><br>
</div>
<div> =====================================</div>
<div> Analysis of CPU times by interactions</div>
<div> =====================================</div>
<div><br>
</div>
<div> I S P</div>
<div><br>
</div>
<div> I 0.0%</div>
<div> S 0.0% 66.7%</div>
<div> P 0.0% 0.0% 0.0%</div>
<div><br>
</div>
<div> Initialization: 33.3%</div>
<div> Other: 0.0%</div>
<div><br>
</div>
<div> Total CPU: 0.0 seconds</div>
<div> =====================================</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div> Wavefunction saved on 6103.2</div>
<div><br>
</div>
<div> Reference coefficients greater than 0.0500000</div>
<div> =============================================</div>
<div> 20// 0.9751320</div>
<div> 02// -0.1372357</div>
<div><br>
</div>
<div> Coefficients of singly external configurations greater
than 0.0500000</div>
<div> =====================================================================</div>
<div><br>
</div>
<div> /0\/ 5.1 0.0549464</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div> RESULTS FOR STATE 1.7</div>
<div> =====================</div>
<div><br>
</div>
<div> Coefficient of reference function: C(0) = 0.98470590
(fixed) 0.98474162 (relaxed)</div>
<div><br>
</div>
<div> Energy contributions of configuration classes</div>
<div><br>
</div>
<div> CLASS SQ.NORM ECORR1 ECORR2</div>
<div> +++++++++++++++++++++++++++++++++++++++++++++++++++</div>
<div> Internals 0.00007254 0.00000000 -0.00000427</div>
<div> Singles 0.01993917 -0.03544938 -0.03554595</div>
<div> Pairs 0.01129280 -0.02524678 -0.02514594</div>
<div> Total 1.03130451 -0.06069616 -0.06069616</div>
<div> +++++++++++++++++++++++++++++++++++++++++++++++++++</div>
<div><br>
</div>
<div><br>
</div>
<div> Reference energy -37.69947001</div>
<div> Nuclear energy 0.00000000</div>
<div> Kinetic energy 37.73463162</div>
<div> One electron energy -50.39473350</div>
<div> Two electron energy 12.63456733</div>
<div> Virial quotient -1.00067669</div>
<div> Correlation energy -0.06069616</div>
<div> !MRCI STATE 1.7 Energy -37.760166167962</div>
<div><br>
</div>
<div> !MRCI STATE 1.7 Dipole moment 0.00000000
0.00000000 0.00000000</div>
<div> Dipole moment /Debye 0.00000000
0.00000000 0.00000000</div>
<div><br>
</div>
<div> Cluster corrected energies -37.76206623
(Davidson, fixed reference)</div>
<div> Cluster corrected energies -37.76206169
(Davidson, relaxed reference)</div>
<div><br>
</div>
<div> Cluster corrected energies -37.76111597 (Pople,
fixed reference)</div>
<div> Cluster corrected energies -37.76016617 (Pople,
relaxed reference)</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div> **********************************************************************************************************************************</div>
<div> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES</div>
<div> 1 19 7.50 500 610
700 900 950 970 1000 129 960
1100 </div>
<div> VAR BASINP
GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS
S </div>
<div> 1400 1410
1200 1210 1080 1600 1650 1700 1380 </div>
<div> T V
H0 H01 AOSYM SMH MOLCAS OPER JKOP </div>
<div><br>
</div>
<div> 2 11 1.32 500 610
700 1000 520 2100 2140 6100 6101
6102 </div>
<div> VAR BASINP
GEOM BASIS MCVARS RHF MCSCF MRCI MRCI
MRCI </div>
<div> 6103 </div>
<div> MRCI </div>
<div><br>
</div>
<div> PROGRAMS * TOTAL CI CI CI
CI MULTI RHF INT FILE</div>
<div> CPU TIMES * 0.52 0.05 0.05 0.09
0.06 0.09 0.01 0.02 0.00</div>
<div> REAL TIME * 2.06 SEC</div>
<div> DISK USED * 25.97 MB </div>
<div> SF USED * 10.84 MB </div>
<div> GA USED * 0.00 MB (max) 0.00 MB
(current)</div>
<div> **********************************************************************************************************************************</div>
<div> SETTING HLSDIAG(1) = -37.76016000
</div>
<div> SETTING HLSDIAG(2) = -37.70564200
</div>
<div> SETTING HLSDIAG(3) = -37.70564200
</div>
<div> SETTING HLSDIAG(4) = -37.65267000
</div>
<div> SETTING HLSDIAG(5) = -37.76016600
</div>
<div> SETTING HLSDIAG(6) = -37.76016600
</div>
<div><br>
</div>
<div>1PROGRAM * CI (Multireference internally contracted CI)
Authors: H.-J. Werner, P.J. Knowles, 1987</div>
<div><br>
</div>
<div><br>
</div>
<div> Diagonal elements of H will be replaced by values from
variable HLSDIAG</div>
<div><br>
</div>
<div><br>
</div>
<div> ******************************</div>
<div> *** Spin-orbit calculation ***</div>
<div> ******************************</div>
<div><br>
</div>
<div><br>
</div>
<div> Spin-orbit matrix elements</div>
<div> ==========================</div>
<div><br>
</div>
<div> </div>
<div>1PROGRAM * SEWLS (Spin-orbit & spin-spin integral
evaluation)</div>
<div><br>
</div>
<div> Modified from original SEWARD code by Alexander
Mitrushchenkov</div>
<div> </div>
<div> Original version: December 2001, 2D-derivatives
modifications: Stuttgart 2004</div>
<div> </div>
<div> </div>
<div> The following spin-orbit components are calculated:</div>
<div> </div>
<div> Operator Symmetry</div>
<div> </div>
<div> LSX 7</div>
<div> LSY 6</div>
<div> LSZ 4</div>
<div> </div>
<div> Integral cutoff: 0.10E-09</div>
<div><br>
</div>
<div> Time for Seward_LS: 0.86 sec</div>
<div><br>
</div>
<div> Record= 11290.1</div>
<div> ? Error</div>
<div> ? trying to reserve record in mpp_state=2</div>
<div> ? The problem occurs in writem</div>
</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div style="font-size: 12px;font-family: Arial Narrow;padding:2px
0 2px 0;">------------------ 原始邮件 ------------------</div>
<div style="font-size: 12px;background:#efefef;padding:8px;">
<div><b>发件人:</b> "Alexander
Mitrushchenkov"<a class="moz-txt-link-rfc2396E" href="mailto:Alexander.Mitrushchenkov@u-pem.fr"><Alexander.Mitrushchenkov@u-pem.fr></a>; </div>
<div><b>发送时间:</b> 2017年7月31日(星期一) 下午3:14</div>
<div><b>收件人:</b> "der Anbeter des
Geistes"<a class="moz-txt-link-rfc2396E" href="mailto:945129408@qq.com"><945129408@qq.com></a>;
"Molpro-user"<a class="moz-txt-link-rfc2396E" href="mailto:molpro-user@molpro.net"><molpro-user@molpro.net></a>; </div>
<div><b>主题:</b> Re: [molpro-user] How to resolve the worring in
SOC calculation</div>
</div>
<div><br>
</div>
<div class="moz-cite-prefix">Hi,<br>
<br>
Can you please provide full output, to see the molpro version
and the run environment.<br>
<br>
Best,<br>
<br>
Alexander<br>
<br>
<br>
Le 28/<span style="border-bottom:1px dashed #ccc;" t="5"
times="">07/20</span>17 à 16:06, der Anbeter des Geistes a
écrit :<br>
</div>
<blockquote type="cite"
cite="mid:tencent_19C24E3D36C057454D18D696@qq.com">
<div>Dear Molpro users</div>
<div>My Name is Zhaochongyang,</div>
<div>I calculated the SOC effective of Carbon Atom with p2
configuration.</div>
<div>There is the Input file</div>
<div>" memory,500,m<br>
file,2,carbon-mrci.wfu,new</div>
<div> gprint,orbitals,basis,civector;<br>
gthresh,printci=0.05;</div>
<div> geometry={angstrom,noorient;<br>
1 C 0 0.<span style="border-bottom:1px dashed
#ccc;z-index:1" t="7" onclick="return false;"
data="00000000">00000000</span> 0.<span
style="border-bottom:1px dashed #ccc;z-index:1" t="7"
onclick="return false;" data="00000000">00000000</span> 0.<span
style="border-bottom:1px dashed #ccc;z-index:1" t="7"
onclick="return false;" data="00000000">00000000</span><br>
}</div>
<div> basis={<br>
c=vdz<br>
}<br>
</div>
<div><br>
</div>
<div>{rhf;<br>
occ,2,1,1,0,0,0,0,0;<br>
closed,2,0,0,0,0,0,0,0;<br>
wf,6,4,2;<br>
orbital,2100.2;<br>
}</div>
<div> {multi;<br>
start,2100.2;<br>
occ,2,1,1,0,1,0,0,0;<br>
closed,1,0,0,0,0,0,0,0;<br>
wf,6,4,2;<br>
state,1;<br>
wf,6,1,0;<br>
state,3;<br>
wf,6,6,2;<br>
state,1;<br>
wf,6,7,2;<br>
state,1<br>
}</div>
<div> {ci;<br>
occ,2,1,1,0,1,0,0,0;<br>
closed,1,0,0,0,0,0,0,0;<br>
core,1;<br>
wf,6,4,2;<br>
state,1;save,6100.2;<br>
maxiter,400,400;<br>
maxdav,400,400;<br>
}</div>
<div> {ci;<br>
occ,2,1,1,0,1,0,0,0;<br>
closed,1,0,0,0,0,0,0,0;<br>
core,1;<br>
wf,6,1,0;<br>
state,3,1,2,3;save,6101.2;<br>
maxiter,400,400;<br>
maxdav,400,400;<br>
}</div>
<div> {ci;<br>
occ,2,1,1,0,1,0,0,0;<br>
closed,1,0,0,0,0,0,0,0;<br>
core,1;<br>
wf,6,6,2;<br>
state,1;save,6102.2;<br>
maxiter,400,400;<br>
maxdav,400,400;<br>
}</div>
<div> {ci;<br>
occ,2,1,1,0,1,0,0,0;<br>
closed,1,0,0,0,0,0,0,0;<br>
core,1;<br>
wf,6,7,2;<br>
state,1;save,6103.2;<br>
maxiter,400,400;<br>
maxdav,400,400;<br>
}</div>
<div> hlsdiag=[-37.<span style="border-bottom:1px dashed
#ccc;z-index:1" t="7" onclick="return false;" data="76016">76016</span>,-37.<span
style="border-bottom:1px dashed #ccc;z-index:1" t="7"
onclick="return false;" data="705642">705642</span>,-37.<span
style="border-bottom:1px dashed #ccc;z-index:1" t="7"
onclick="return false;" data="705642">705642</span>,-37.<span
style="border-bottom:1px dashed #ccc;z-index:1" t="7"
onclick="return false;" data="65267">65267</span>,-37.<span
style="border-bottom:1px dashed #ccc;z-index:1" t="7"
onclick="return false;" data="760166">760166</span>,-37.<span
style="border-bottom:1px dashed #ccc;z-index:1" t="7"
onclick="return false;" data="760166">760166</span>]<br>
{ci;hlsmat,ls,6100.2,6101.2,6102.2,6103.2}<br>
</div>
<div>“</div>
<div>However, the Problem error interrupted at the beginning of
the SOC</div>
<div>" *** Spin-orbit calculation ***<br>
******************************</div>
<div><br>
Spin-orbit matrix elements<br>
==========================</div>
<div><br>
1PROGRAM * SEWLS (Spin-orbit & spin-spin integral
evaluation)</div>
<div> Modified from original SEWARD code by Alexander
Mitrushchenkov</div>
<div> Original version: December 2001, 2D-derivatives
modifications: Stuttgart 2004</div>
<div><br>
The following spin-orbit components are calculated:</div>
<div> Operator Symmetry</div>
<div> LSX 7<br>
LSY 6<br>
LSZ 4</div>
<div> Integral cutoff: 0.10E-09</div>
<div> Time for Seward_LS: 0.86 sec</div>
<div> Record= <span style="border-bottom:1px dashed
#ccc;z-index:1" t="7" onclick="return false;" data="11290">11290</span>.1<br>
? Error<br>
? trying to reserve record in mpp_state=2<br>
? The problem occurs in writem"</div>
<div>What the Problem for the SOC calculation?</div>
<div>Thanks for your answer!<br>
</div>
<div><br>
</div>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
<pre wrap="">_______________________________________________
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</blockquote>
<p><br>
</p>
<pre class="moz-signature" cols="72">--
Dr. Alexander Mitrushchenkov, IGR
Laboratoire de Modélisation et Simulation Multi Echelle
UMR 8208 CNRS
Université Paris-Est Marne-la-Vallée
5 Bd Descartes
77454 Marne la Vallée, Cedex 2, France
Phone: +33(0)160957316
Fax: +33(0)160957320
e-mail: <a class="moz-txt-link-abbreviated" href="mailto:Alexander.Mitrushchenkov@u-pem.fr" target="_blank" moz-do-not-send="true">Alexander.Mitrushchenkov@u-pem.fr</a></pre>
<style type="text/css">.qmbox style, .qmbox script, .qmbox head, .qmbox link, .qmbox meta {display: none !important;}</style>
</blockquote>
<p><br>
</p>
<pre class="moz-signature" cols="72">--
Dr. Alexander Mitrushchenkov, IGR
Laboratoire de Modélisation et Simulation Multi Echelle
UMR 8208 CNRS
Université Paris-Est Marne-la-Vallée
5 Bd Descartes
77454 Marne la Vallée, Cedex 2, France
Phone: +33(0)160957316
Fax: +33(0)160957320
e-mail: <a class="moz-txt-link-abbreviated" href="mailto:Alexander.Mitrushchenkov@u-pem.fr">Alexander.Mitrushchenkov@u-pem.fr</a></pre>
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