<div>Dear molpro users<br>I was running a four state diabatization calculation. The program ended up in error saying "ci has not converged in maximum iterations". It is found that 5th state also come into play with the calculation although i dont want t<br>
<br>Thanks<br><br><br> Primary working directories : /home/saheer/tmp<br> Secondary working directories : /home/saheer/tmp<br> Wavefunction directory : /home/saheer/wfu/<br> Main file repository : /home/saheer/tmp/<br>
<br> ARCHNAME : Linux/i686<br> FC : /usr/bin/gfortran<br> FCVERSION : 4.4.1<br> BLASLIB : <br> id : iitmac<br><br> Nodes nprocs<br> Quantum 1<br><br> mxmblk=64; mxmbln=64; ncache=16384; mindgm=32; mindgv=32; mindgc=24; mindgl=8; mindgr=4; noblas=0; nroll=2; minvec=7<br>
default implementation of scratch files=df <br><br> ***,CO Diabatization rco fixed at 2.5<br> memory,16,m<br> gthresh,energy=0.32d-6<br> thresh,pspace=1.d2<br> gprint,orbitals,civector<br> <br> rhau=21.0d0<br> conv=0.52917725d0<br>
rH=rhau*conv<br> rC=-1.42857d0*conv<br> rO=1.07143d0*conv<br> <br> geomtyp=xyz<br> geometry<br> 3<br> HCO+ 0 degrees<br> H 0.00000000 0.00000000 rH<br> C 0.00000000 0.00000000 rC<br> O 0.00000000 0.00000000 rO<br>
end<br> <br> basis=cc-pVTZ<br> <br> reforb=2140.2 !Orbital dumprecord at reference geometry<br> refci=6000.2 !MRCI record at reference geometry<br>
savci=6100.2 !MRCI record at displaced geometries<br> <br> text,compute wavefunction at reference geometry (C2v)<br> <br> {hf;wf,14,1,0;orbital,2100.2}<br>
<br> {multi;<br> occ,7,2,2,0;<br> closed,2,0,0,0;<br> wf,14,1;state,4; !X 1A1 and A 1A1 states<br> natorb,reforb !Save reference orbitals on reforb1<br>
noextra} !Dont use extra symmetries<br> <br> {ci;<br> option,maxiti=5000; !MRCI at reference geometry<br>
occ,7,2,2,0;<br> closed,2,0,0,0;<br> wf,14,1,0;state,4; !X 1A1 and A 1A1 states<br> !option,nstati=10;<br>
orbital,reforb !Use orbitals from previous CASSCF<br> save,refci } !Save MRCI wavefunction<br>
<br> Text,Displaced geometries<br> R=[7.0,6.0,5.8,5.6,5.4,5.2,5.0,4.8,4.6,4.4,4.2,4.1,4.0,\<br> 3.9,3.8,3.7,3.6,3.5,3.4,3.3,3.2,3.1,3.0,\<br> 2.9,2.8,2.7,2.6,2.5,2.4,2.3,2.2,2.1,2.0,\<br> 1.8,1.4]<br> do i=1,#R !Loop over different r values<br>
data,truncate,savci+1 !truncate dumpfile after reference<br> rhau=R(i)<br> !--------------------------------------------------------------------<br>
conv=0.52917725d0<br> rH=rhau*conv<br> rC=-1.42857d0*conv<br> rO=1.07143d0*conv<br> <br> geomtyp=xyz<br> geometry<br> 3<br> HCO+ 0 degrees<br> H 0.00000000 0.00000000 rH<br> C 0.00000000 0.00000000 rC<br> O 0.00000000 0.00000000 rO<br>
end<br> !--------------------------------------------------------------------<br> {multi;<br> occ,7,2,2,0;<br> closed,2,0,0,0;<br> pspace,1.0<br> wf,14,1,0;state,4; !Wavefunction definition<br>
start,reforb !Starting orbitals<br> orbital,3140.2; !Dumprecord for orbitals<br> diab,reforb !Generate diabatic orbitals relative to reference geometry<br>
noextra} !Dont use extra symmetries<br> <br> <br> {ci;<br> occ,7,2,2,0;<br> closed,2,0,0,0;<br> option,maxiti=5000;<br> option,nstati=10;<br> wf,14,1,0;state,4;<br>
orbital,diabatic !Use diabatic orbitals<br> save,savci} !Save MRCI for displaced geometries<br>
<br> e1(i)=energy(1) !Save adiabatic energies for table printing<br> e2(i)=energy(2)<br> e3(i)=energy(3)<br> e4(i)=energy(4)<br> <br> ci;trans,savci,savci; !Compute transition densities at R2+DR(j)<br>
dm,7000.2; !Save transition densities on this record<br> ci;trans,savci,refci; !Compute transition densities between R2+DR(j) and R1<br>
dm,7100.2; !Save transition densities on this record<br> <br> ddr<br> density,7000.2,7100.2 !Densities for <R2+DR||R2+DR> and <R2+DR||R1><br>
orbital,3140.2,2140.2 !Orbitals for <R2+DR||R2+DR> and <R2+DR||R1><br> energy,e1(i),e2(i),e3(i),e4(i) !Adiabatic energies<br>
mixing,1.1,2.1,3.1,4.1; !Compute mixing angle and diabatic energies<br> <br> mixci(i)=mixangci(1) !Mixing angle obtained from ci vectors only<br>
h11ci(i)=hdiaci(1) !Diabatic energies obtained from ci vectors only<br> h21ci(i)=hdiaci(2) !HDIA contains the lower triangle of the diabatic hamiltonian<br>
h22ci(i)=hdiaci(3)<br> h31ci(i)=hdiaci(4)<br> h32ci(i)=hdiaci(5)<br> h33ci(i)=hdiaci(6)<br> h41ci(i)=hdiaci(7)<br> h42ci(i)=hdiaci(8)<br> h43ci(i)=hdiaci(9)<br> h44ci(i)=hdiaci(10)<br> <br> capr(i)=R(i)<br>
<br> {table,capr,e1,e2,e3,e4,h11ci,h22ci,h33ci,h44ci<br> save,diabci.tab,new<br> sort,1}<br> {table,capr,h21ci,h31ci,h32ci,h41ci,h42ci,h43ci<br> save,cpci.tab,new<br> sort,1}<br> <br> enddo<br> ---<br><br> Variables initialized (658), CPU time= 0.01 sec<br>
Commands initialized (461), CPU time= 0.03 sec, 486 directives.<br> Default parameters read. Elapsed time= 0.07 sec<br> Checking input...<br> Passed<br>1<br><br><br> *** PROGRAM SYSTEM MOLPRO ***<br>
Copyright, University College Cardiff Consultants Limited, 2008<br><br> Version 2010.1 linked 14 Jan 2011 11:42:18<br><br><br> **********************************************************************************************************************************<br>
LABEL * CO Diabatization rco fixed at 2.5 <br> Linux-2.6.31.5-server-1mnb/Quantum(i686) 32 bit serial version DATE: 08-Feb-11 TIME: 14:20:59 <br>
**********************************************************************************************************************************<br><br> Patch level: 2<br> **********************************************************************************************************************************<br>
<br> THRESHOLDS:<br><br> ZERO = 1.00D-12 ONEINT = 1.00D-12 TWOINT = 1.00D-11 PREFAC = 1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04<br> ENERGY = 3.20D-07 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF= 1.00D-06 GRADIENT= 1.00D-02 STEP = 1.00D-03<br>
ORBITAL = 1.00D-05 CIVEC = 1.00D-05 COEFF = 1.00D-04 PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 3.00D-04<br> OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-10 COMPRESS= 1.00D-11 VARMIN = 1.00D-07 VARMAX = 1.00D-03<br>
THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP = 1.00D+00 THRDC = 1.00D-10 THRCS = 1.00D-10<br> THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE = 1.00D+00 THRREF = 1.00D-05 SPARFAC = 1.00D+00 THRDLP = 1.00D-07<br>
THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS = 0.00D+00 THRKEX = 0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10<br> THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00 THRGAPT = -1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00<br>
THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL = 1.00D-06 GRADTOL = 1.00D-06 THROVL = 1.00D-08<br> THRORTH = 1.00D-08 GRID = 1.00D-06 GRIDMAX = 1.00D-03 DTMAX = 0.00D+00<br><br><br>
THRESHOLDS:<br><br> ZERO = 1.00D-12 ONEINT = 1.00D-12 TWOINT = 1.00D-11 PREFAC = 1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04<br> ENERGY = 3.20D-07 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF= 1.00D-06 GRADIENT= 1.00D-02 STEP = 1.00D-03<br>
ORBITAL = 1.00D-05 CIVEC = 1.00D-05 COEFF = 1.00D-04 PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 3.00D-04<br> OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-10 COMPRESS= 1.00D-11 VARMIN = 1.00D-07 VARMAX = 1.00D-03<br>
THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP = 1.00D+02 THRDC = 1.00D-10 THRCS = 1.00D-10<br> THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE = 1.00D+00 THRREF = 1.00D-05 SPARFAC = 1.00D+00 THRDLP = 1.00D-07<br>
THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS = 0.00D+00 THRKEX = 0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10<br> THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00 THRGAPT = -1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00<br>
THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL = 1.00D-06 GRADTOL = 1.00D-06 THROVL = 1.00D-08<br> THRORTH = 1.00D-08 GRID = 1.00D-06 GRIDMAX = 1.00D-03 DTMAX = 0.00D+00<br><br><br>
SETTING RHAU = 21.00000000 <br> SETTING CONV = 0.52917725 <br> SETTING RH = 11.11272225 <br>
SETTING RC = -0.75596674 <br> SETTING RO = 0.56697638 <br> SETTING GEOMTYP = XYZ<br><br> Variable memory set to 16000000 words, buffer space 230000 words<br>
<br> SETTING BASIS = CC-PVTZ<br> SETTING REFORB = 2140.20000000 <br> SETTING REFCI = 6000.20000000 <br> SETTING SAVCI = 6100.20000000 <br>
<br> *** compute wavefunction at reference geometry (C2v)<br><br><br> Recomputing integrals since basis changed<br><br><br> Using spherical harmonics<br><br> Library entry H S cc-pVTZ selected for orbital group 1<br>
Library entry H P cc-pVTZ selected for orbital group 1<br> Library entry H D cc-pVTZ selected for orbital group 1<br> Library entry C S cc-pVTZ selected for orbital group 2<br>
Library entry C P cc-pVTZ selected for orbital group 2<br> Library entry C D cc-pVTZ selected for orbital group 2<br> Library entry C F cc-pVTZ selected for orbital group 2<br>
Library entry O S cc-pVTZ selected for orbital group 3<br> Library entry O P cc-pVTZ selected for orbital group 3<br> Library entry O D cc-pVTZ selected for orbital group 3<br>
Library entry O F cc-pVTZ selected for orbital group 3<br><br>1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990<br><br> Geometry written to block 1 of record 700<br>
<br><br> Point group C2v <br><br><br><br> ATOMIC COORDINATES<br><br> NR ATOM CHARGE X Y Z<br><br> 1 H 1.00 0.000000000 0.000000000 21.000001627<br> 2 C 6.00 0.000000000 0.000000000 -1.428570111<br>
3 O 8.00 0.000000000 0.000000000 1.071430083<br><br> Bond lengths in Bohr (Angstrom)<br><br> 2-3 2.500000194<br> (1.322943125)<br><br> NUCLEAR CHARGE: 15<br> NUMBER OF PRIMITIVE AOS: 111<br>
NUMBER OF SYMMETRY AOS: 100<br> NUMBER OF CONTRACTIONS: 74 ( 33A1 + 17B1 + 17B2 + 7A2 )<br> NUMBER OF CORE ORBITALS: 2 ( 2A1 + 0B1 + 0B2 + 0A2 )<br> NUMBER OF VALENCE ORBITALS: 9 ( 5A1 + 2B1 + 2B2 + 0A2 )<br>
<br><br> NUCLEAR REPULSION ENERGY 19.86894812<br><br> EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 2 3 3 3 3 3 3 3 3 4 3 4 3 4 3 3 3 3 3 3 3 3 4 3 4 3 4<br> EXTRA SYMMETRY OF AOS IN SYMMETRY 2: 1 1 1 2 2 2 2 2 2 3 2 2 2 2 2 2 3<br>
EXTRA SYMMETRY OF AOS IN SYMMETRY 3: 1 1 1 2 2 2 2 2 2 3 2 2 2 2 2 2 3<br> EXTRA SYMMETRY OF AOS IN SYMMETRY 4: 1 2 2 2 2 2 2<br><br> Eigenvalues of metric<br><br> 1 0.362E-02 0.679E-02 0.140E-01 0.175E-01 0.400E-01 0.559E-01 0.115E+00 0.205E+00<br>
2 0.356E-01 0.474E-01 0.108E+00 0.243E+00 0.385E+00 0.442E+00 0.449E+00 0.636E+00<br> 3 0.356E-01 0.474E-01 0.108E+00 0.243E+00 0.385E+00 0.442E+00 0.449E+00 0.636E+00<br> 4 0.388E+00 0.513E+00 0.802E+00 0.100E+01 0.115E+01 0.141E+01 0.174E+01<br>
<br><br> Contracted 2-electron integrals neglected if value below 1.0D-11<br> AO integral compression algorithm 1 Integral accuracy 1.0D-11<br><br> 2.884 MB (compressed) written to integral file ( 51.0%)<br>
<br><br> NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1039939. BUFFER LENGTH: 32768<br> NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1039939 RECORD LENGTH: 524288<br><br> Memory used in sort: 1.60 MW<br><br>
SORT1 READ 649294. AND WROTE 396836. INTEGRALS IN 2 RECORDS. CPU TIME: 0.02 SEC, REAL TIME: 0.05 SEC<br> SORT2 READ 396836. AND WROTE 1039939. INTEGRALS IN 11 RECORDS. CPU TIME: 0.11 SEC, REAL TIME: 0.17 SEC<br>
<br> FILE SIZES: FILE 1: 4.4 MBYTE, FILE 4: 8.4 MBYTE, TOTAL: 12.8 MBYTE<br><br> OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000<br><br><br> **********************************************************************************************************************************<br>
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES<br> 1 19 3.57 500 610 700 900 950 970 1000 129 960 1100 <br> VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S <br>
1400 1410 1200 1210 1080 1600 1650 1300 1700 <br> T V H0 H01 AOSYM SMH MOLCAS ERIS OPER <br>
<br> PROGRAMS * TOTAL INT<br> CPU TIMES * 1.30 0.51<br> REAL TIME * 1.64 SEC<br> DISK USED * 13.15 MB <br> **********************************************************************************************************************************<br>
<br>1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner<br><br><br> NUMBER OF ELECTRONS: 7+ 7- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet <br> CONVERGENCE THRESHOLDS: 3.16E-06 (Density) 3.20E-08 (Energy)<br>
MAX. NUMBER OF ITERATIONS: 60<br> INTERPOLATION TYPE: DIIS<br> INTERPOLATION STEPS: 2 (START) 1 (STEP)<br> LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) <br><br><br><br> Orbital guess generated from atomic densities. Full valence occupancy: 7 2 2 0<br>
<br> Molecular orbital dump at record 2100.2<br><br> ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS<br> 1 0.000D+00 0.000D+00 -112.64823414 119.956814 0.00000 0.00000 19.97504 0<br>
2 0.000D+00 0.162D-01 -112.65023057 118.221410 0.00000 0.00000 21.25917 1<br> 3 0.323D-01 0.172D-01 -112.70000913 120.112782 0.00000 0.00000 20.47059 2<br> 4 0.159D-01 0.193D-02 -112.70062363 119.859852 0.00000 0.00000 20.48386 3<br>
5 0.199D-02 0.379D-03 -112.70068156 119.875913 0.00000 0.00000 20.47713 4<br> 6 0.923D-03 0.108D-03 -112.70068782 119.878295 0.00000 0.00000 20.47504 5<br> 7 0.285D-03 0.364D-04 -112.70068849 119.877120 0.00000 0.00000 20.47555 6<br>
8 0.933D-04 0.684D-05 -112.70068852 119.877234 0.00000 0.00000 20.47556 7<br> 9 0.236D-04 0.687D-06 -112.70068853 119.877206 0.00000 0.00000 20.47558 6<br> 10 0.179D-05 0.117D-06 -112.70068853 119.877223 0.00000 0.00000 20.47558 0<br>
<br> Final occupancy: 5 1 1 0<br><br> !RHF STATE 1.1 Energy -112.700688525104<br> Nuclear energy 19.86894812<br> One-electron energy -192.50824796<br> Two-electron energy 59.93861131<br>
Virial quotient -1.00720005<br> !RHF STATE 1.1 Dipole moment 0.00000000 0.00000000 20.47557587<br> Dipole moment /Debye 0.00000000 0.00000000 52.04031412<br>
<br> ELECTRON ORBITALS<br> =================<br><br><br> Orb Occ Energy Couls-En Coefficients<br><br> 1 1s 1 1s 1 1s 1 2pz 1 2pz 1 3d0 1 3d2+ 2 1s 2 1s 2 1s <br>
2 1s 2 2pz 2 2pz 2 2pz 2 3d0 2 3d2+ 2 3d0 2 3d2+ 2 4f0 2 4f2+ <br> 3 1s 3 1s 3 1s 3 1s 3 2pz 3 2pz 3 2pz 3 3d0 3 3d2+ 3 3d0 <br>
3 3d2+ 3 4f0 3 4f2+ <br><br> 1.1 2 -20.7103 -55.0840 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000740 0.002505 -0.000749<br> -0.001561 0.000281 0.001351 -0.000582 0.000487 0.000000 0.000586 -0.000000 0.000313 -0.000000<br>
0.999397 -0.001785 0.000532 0.000805 -0.004165 0.003749 0.001105 0.000110 -0.000000 -0.000533<br> 0.000000 0.000133 -0.000000<br><br> 2.1 2 -11.4865 -32.6664 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.999874 -0.001011 -0.000088<br>
-0.001308 0.006993 -0.005882 -0.002798 0.000547 -0.000000 -0.000807 0.000000 -0.000100 0.000000<br> 0.000018 0.000986 -0.000058 0.002076 -0.000684 -0.000658 -0.001029 0.000043 0.000000 0.000140<br>
-0.000000 0.000182 -0.000000<br><br> 3.1 2 -1.4456 -10.9976 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.015074 0.334164 0.000693<br> -0.088565 0.241165 -0.020983 -0.072243 0.018477 -0.000000 0.022590 0.000000 0.006340 -0.000000<br>
-0.005940 0.848836 -0.004934 -0.064443 -0.150096 -0.003334 0.039231 0.006206 -0.000000 0.013608<br> 0.000000 -0.003997 -0.000000<br><br> 4.1 2 -0.8387 -8.8545 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000714 -0.744856 -0.006343<br>
0.131556 -0.080247 0.015369 0.063563 -0.008125 -0.000000 -0.003994 -0.000000 -0.002431 -0.000000<br> 0.003430 0.445377 0.005845 0.078825 0.573091 -0.005298 -0.034982 -0.007791 -0.000000 -0.021010<br>
0.000000 0.004137 0.000000<br><br> 5.1 2 -0.6094 -7.5184 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 0.009722 0.541793 0.001023<br> 0.171688 -0.703956 0.051360 0.144691 -0.018614 -0.000000 -0.013396 -0.000000 -0.000433 0.000000<br>
0.000083 0.032494 0.004467 0.014313 0.524181 0.000844 0.010419 -0.006725 0.000000 -0.021161<br> -0.000000 0.004727 -0.000000<br><br> 1 2px 1 2px 1 3d1+ 2 2px 2 2px 2 2px 2 3d1+ 2 3d1+ 2 4f1+ 2 4f3+ <br>
3 2px 3 2px 3 2px 3 3d1+ 3 3d1+ 3 4f1+ 3 4f3+ <br><br> 1.2 2 -0.6126 -8.7244 -0.000000 0.000000 -0.000000 0.382498 -0.002757 -0.029255 0.020298 0.043073 0.009803 -0.000000<br>
0.803242 0.004391 0.021604 -0.007156 -0.027066 0.004996 -0.000000<br><br> 1 2py 1 2py 1 3d1- 2 2py 2 2py 2 2py 2 3d1- 2 3d1- 2 4f1- 2 4f3- <br>
3 2py 3 2py 3 2py 3 3d1- 3 3d1- 3 4f1- 3 4f3- <br><br> 1.3 2 -0.6126 -8.7244 -0.000000 0.000000 -0.000000 0.382498 -0.002757 -0.029255 0.020298 0.043073 0.009803 0.000000<br>
0.803242 0.004391 0.021604 -0.007156 -0.027066 0.004996 0.000000<br><br><br> **********************************************************************************************************************************<br>
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES<br> 1 19 3.57 500 610 700 900 950 970 1000 129 960 1100 <br> VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S <br>
1400 1410 1200 1210 1080 1600 1650 1300 1700 <br> T V H0 H01 AOSYM SMH MOLCAS ERIS OPER <br>
<br> 2 3 0.24 700 1000 2100 <br> GEOM BASIS RHF <br><br> PROGRAMS * TOTAL HF INT<br> CPU TIMES * 1.42 0.11 0.51<br>
REAL TIME * 1.77 SEC<br> DISK USED * 13.15 MB <br> **********************************************************************************************************************************<br><br>1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) S.T. Elbert (1988)<br>
<br><br> Number of closed-shell orbitals: 2 ( 2 0 0 0 )<br> Number of active orbitals: 9 ( 5 2 2 0 )<br> Number of external orbitals: 63 ( 26 15 15 7 )<br><br> State symmetry 1<br><br> Number of electrons: 10 Spin symmetry=Singlet Space symmetry=1<br>
Number of states: 4<br> Number of CSFs: 1436 (4076 determinants, 15876 intermediate states)<br><br> Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1)<br><br> Wavefunction dump at record 2140.2<br>
<br> Convergence thresholds 0.10E-01 (gradient) 0.32E-06 (energy) 0.10E-02 (step length)<br><br> Weight factors for state symmetry 1: 0.25000 0.25000 0.25000 0.25000<br><br> Number of orbital rotations: 252 ( 10 Core/Active 52 Core/Virtual 0 Active/Active 190 Active/Virtual)<br>
Total number of variables: 16556<br><br><br> ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME<br><br> 1 50 25 0 -112.63413703 -112.71214459 -0.07800757 0.27524252 0.00604066 0.01683788 0.51D+00 0.99<br>
?WARNING, ROTATION 7.1 - 8.1 D1E=-0.858D-08 D2E=-0.182D-10 ELIMINATED DUE TO SMALL DERIVATIVES<br> ?WARNING, ROTATION 7.1 - 9.1 D1E=-0.185D-08 D2E= 0.157D-10 ELIMINATED DUE TO SMALL DERIVATIVES<br> ?WARNING, ROTATION 7.1 - 10.1 D1E= 0.159D-08 D2E= 0.213D-11 ELIMINATED DUE TO SMALL DERIVATIVES<br>
?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION 7.1 - 11.1 D1E= 0.169D-07 D2E=-0.527D-11<br> ?WARNING, ROTATION 7.1 - 12.1 D1E=-0.595D-08 D2E=-0.667D-11 ELIMINATED DUE TO SMALL DERIVATIVES<br> ?WARNING, ROTATION 7.1 - 14.1 D1E=-0.864D-08 D2E= 0.333D-10 ELIMINATED DUE TO SMALL DERIVATIVES<br>
?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION 7.1 - 15.1 D1E=-0.123D-07 D2E= 0.212D-10<br> ?WARNING, ROTATION 7.1 - 18.1 D1E=-0.826D-08 D2E= 0.762D-10 ELIMINATED DUE TO SMALL DERIVATIVES<br> ?WARNING, ROTATION 7.1 - 19.1 D1E=-0.534D-08 D2E= 0.102D-09 ELIMINATED DUE TO SMALL DERIVATIVES<br>
?WARNING, ROTATION 7.1 - 25.1 D1E=-0.740D-08 D2E= 0.145D-09 ELIMINATED DUE TO SMALL DERIVATIVES<br> ?WARNING, ROTATION 7.1 - 26.1 D1E=-0.950D-08 D2E= 0.151D-09 ELIMINATED DUE TO SMALL DERIVATIVES<br> ?WARNING, ROTATION 7.1 - 27.1 D1E= 0.409D-08 D2E= 0.166D-09 ELIMINATED DUE TO SMALL DERIVATIVES<br>
?WARNING, ROTATION 7.1 - 29.1 D1E= 0.328D-08 D2E= 0.248D-09 ELIMINATED DUE TO SMALL DERIVATIVES<br> ?WARNING, ROTATION 7.1 - 31.1 D1E= 0.123D-08 D2E= 0.290D-09 ELIMINATED DUE TO SMALL DERIVATIVES<br> ?WARNING, ROTATION 7.1 - 32.1 D1E=-0.866D-08 D2E= 0.326D-09 ELIMINATED DUE TO SMALL DERIVATIVES<br>
?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION 7.1 - 33.1 D1E=-0.121D-07 D2E= 0.469D-09<br> 2 201 37 0 -112.68759356 -109.22788346 3.45971011 0.25567310 0.31837735 1.81176055 0.10D+01 2.29<br>
3 33 52 0 -112.51977126 -112.73588992 -0.21611866 0.73832404 0.00000053 0.00478042 0.75D+00 4.18<br> 4 21 46 0 -112.75153902 -112.75814684 -0.00660782 0.09185472 0.00000183 0.00044788 0.14D+00 5.61<br>
5 45 25 0 -112.75821912 -112.75822172 -0.00000261 0.00220763 0.00000223 0.00004204 0.24D-02 6.54<br> 6 20 15 0 -112.75822172 -112.75822172 -0.00000000 0.00000337 0.00000009 0.00000216 0.61D-05 7.08<br>
<br> ** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.22D-06<br><br><br><br> Results for state 1.1<br> =====================<br><br> !MCSCF STATE 1.1 Energy -112.879831384069<br> Nuclear energy 19.86894812<br>
Kinetic energy 111.70422704<br> One electron energy -187.47147292<br> Two electron energy 54.72269341<br> Virial ratio 2.01052426<br><br> !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.06734828<br>
Dipole moment /Debye 0.00000000 0.00000000 -2.71275103<br><br> Results for state 2.1<br> =====================<br><br> !MCSCF STATE 2.1 Energy -112.830174930720<br> Nuclear energy 19.86894812<br>
Kinetic energy 113.27703119<br> One electron energy -193.53889626<br> Two electron energy 60.83977320<br> Virial ratio 1.99605519<br><br> !MCSCF STATE 2.1 Dipole moment 0.00000000 0.00000000 20.98499562<br>
Dipole moment /Debye 0.00000000 0.00000000 53.33504517<br><br> Results for state 3.1<br> =====================<br><br> !MCSCF STATE 3.1 Energy -112.699259639686<br> Nuclear energy 19.86894812<br>
Kinetic energy 112.03810541<br> One electron energy -187.07686143<br> Two electron energy 54.50865367<br> Virial ratio 2.00590116<br><br> !MCSCF STATE 3.1 Dipole moment 0.00000000 0.00000000 -0.16005595<br>
Dipole moment /Debye 0.00000000 0.00000000 -0.40679500<br><br> Results for state 4.1<br> =====================<br><br> !MCSCF STATE 4.1 Energy -112.623620934927<br> Nuclear energy 19.86894812<br>
Kinetic energy 112.59399638<br> One electron energy -187.70747579<br> Two electron energy 55.21490674<br> Virial ratio 2.00026311<br><br> !MCSCF STATE 4.1 Dipole moment 0.00000000 0.00000000 -1.08812429<br>
Dipole moment /Debye 0.00000000 0.00000000 -2.76555493<br><br> State-averaged charge density matrix saved on record 2140.2 (density set 1)<br><br> !MCSCF expec <1.1|DMZ|1.1> -1.067348277269 au = -2.712751034542 Debye<br>
!MCSCF trans <2.1|DMZ|1.1> 0.000000160118 au = 0.000000406953 Debye<br> !MCSCF expec <2.1|DMZ|2.1> 20.984995621528 au = 53.335045171764 Debye<br> !MCSCF trans <3.1|DMZ|1.1> 0.239349066723 au = 0.608324801001 Debye<br>
!MCSCF expec <3.1|DMZ|3.1> -0.160055950302 au = -0.406795002170 Debye<br> !MCSCF trans <4.1|DMZ|1.1> 0.000000020833 au = 0.000000052948 Debye<br> !MCSCF trans <4.1|DMZ|3.1> 0.000000012977 au = 0.000000032982 Debye<br>
!MCSCF expec <4.1|DMZ|4.1> -1.088124288505 au = -2.765554929179 Debye<br><br><br> NATURAL ORBITALS <br> ================ <br>
<br> Orb Occ Energy Coefficients<br><br> 1 1s 1 1s 1 1s 1 2pz 1 2pz 1 3d0 1 3d2+ 2 1s 2 1s 2 1s <br> 2 1s 2 2pz 2 2pz 2 2pz 2 3d0 2 3d2+ 2 3d0 2 3d2+ 2 4f0 2 4f2+ <br>
3 1s 3 1s 3 1s 3 1s 3 2pz 3 2pz 3 2pz 3 3d0 3 3d2+ 3 3d0 <br> 3 3d2+ 3 4f0 3 4f2+ <br><br> 1.1 2.00000 -21.011667 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000707 0.001033 -0.000673<br>
-0.001159 -0.000791 0.001285 -0.000291 0.000370 -0.000000 0.000409 -0.000000 0.000251 -0.000000<br> 0.999244 -0.006611 0.000779 0.001507 -0.003147 0.003289 0.000722 0.000047 0.000000 -0.000549<br>
0.000000 0.000138 0.000000<br><br> 2.1 2.00000 -11.706281 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.999615 -0.003290 0.000528<br> -0.000392 0.003940 -0.003145 -0.001586 0.000409 -0.000000 -0.000554 -0.000000 0.000020 -0.000000<br>
-0.000032 -0.000674 0.000063 0.001520 0.000371 -0.000208 -0.000810 -0.000017 -0.000000 -0.000060<br> -0.000000 0.000182 0.000000<br><br> 3.1 1.98858 -1.704292 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.012279 0.272145 0.001775<br>
-0.100640 0.251457 -0.025651 -0.083090 0.017284 -0.000000 0.018965 -0.000000 0.006530 -0.000000<br> 0.004998 0.911231 -0.003214 -0.084005 -0.145941 -0.001292 0.035263 0.005569 -0.000000 0.013408<br>
0.000000 -0.004020 0.000000<br><br> 4.1 1.80268 -1.034658 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.006300 -0.714343 -0.008071<br> 0.163169 -0.201201 0.021304 0.071881 -0.008357 0.000000 -0.005428 0.000000 -0.001892 0.000000<br>
0.007967 0.428999 0.006211 0.077177 0.662679 -0.004106 -0.083744 -0.009038 0.000000 -0.023750<br> 0.000000 0.005301 -0.000000<br><br> 5.1 1.39693 -0.704775 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.020954 0.737358 0.005015<br>
0.015133 -0.673236 0.024207 0.151657 -0.015762 0.000000 -0.022282 0.000000 -0.003969 -0.000000<br> 0.000050 0.004772 0.001813 0.032440 0.482007 -0.006347 -0.044746 -0.005171 -0.000000 -0.008568<br>
-0.000000 0.003774 -0.000000<br><br> 6.1 0.75000 -0.299952 0.999986 0.000004 0.000008 0.000206 -0.002439 0.000021 0.000000 -0.000000 -0.000000 -0.000000<br> 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000<br>
-0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000<br> -0.000000 -0.000000 0.000000<br><br> 7.1 0.03740 0.381611 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.061979 -0.707832 -0.019335<br>
0.208385 -1.176108 0.006161 0.324934 -0.002808 0.000000 -0.022460 0.000000 -0.001753 0.000000<br> 0.039875 0.525191 0.029931 0.050882 -1.074593 0.057104 0.321987 -0.015592 0.000000 -0.040325<br>
0.000000 0.007599 0.000000<br><br> 1 2px 1 2px 1 3d1+ 2 2px 2 2px 2 2px 2 3d1+ 2 3d1+ 2 4f1+ 2 4f3+ <br> 3 2px 3 2px 3 2px 3 3d1+ 3 3d1+ 3 4f1+ 3 4f3+ <br>
<br> 1.2 1.75934 -0.824677 -0.000000 0.000000 -0.000000 0.449238 -0.000594 -0.079188 0.018646 0.036164 0.009847 -0.000014<br> 0.848365 0.007482 -0.051008 -0.007238 -0.025644 0.005040 0.000010<br>
<br> 2.2 0.25287 -0.194642 0.000000 -0.000000 0.000000 1.049273 0.004314 -0.182950 -0.007405 0.004580 0.000966 0.000904<br> -0.669562 0.008623 0.109775 -0.004034 -0.011426 0.001757 0.000698<br>
<br> 1 2py 1 2py 1 3d1- 2 2py 2 2py 2 2py 2 3d1- 2 3d1- 2 4f1- 2 4f3- <br> 3 2py 3 2py 3 2py 3 3d1- 3 3d1- 3 4f1- 3 4f3- <br>
<br> 1.3 1.75934 -0.824677 -0.000000 0.000000 -0.000000 0.449238 -0.000594 -0.079188 0.018646 0.036164 0.009847 0.000014<br> 0.848365 0.007482 -0.051008 -0.007238 -0.025644 0.005040 -0.000010<br>
<br> 2.3 0.25287 -0.194642 0.000000 -0.000000 0.000000 1.049273 0.004314 -0.182950 -0.007405 0.004580 0.000966 -0.000904<br> -0.669562 0.008623 0.109775 -0.004034 -0.011426 0.001757 -0.000698<br>
<br> Total charge: 1.000000000000<br><br><br> Natural orbital dump (state averaged) at molpro section 2140.2 (Orbital set 2)<br><br><br> CI vector<br> =========<br><br> 22200 20 20 0.0000000 0.9426781 0.0000000 -0.0000000<br>
22ba0 20 20 -0.6344156 0.0000000 -0.0875261 0.0000000<br> 22ab0 20 20 0.6344156 -0.0000000 0.0875261 -0.0000000<br> 2b2a0 20 20 -0.0198571 0.0000000 -0.5380225 -0.0000000<br> 2a2b0 20 20 0.0198571 -0.0000000 0.5380225 0.0000000<br>
22ba0 ab 20 -0.1058823 0.0000000 0.1810717 -0.3883759<br> 22ab0 ba 20 -0.1058823 0.0000000 0.1810717 -0.3883759<br> 22ba0 20 ab -0.1058823 0.0000000 0.1810717 0.3883759<br> 22ab0 20 ba -0.1058823 0.0000000 0.1810717 0.3883759<br>
22bb0 20 aa 0.0654500 -0.0000000 -0.1990601 -0.2181368<br> 22aa0 20 bb 0.0654500 -0.0000000 -0.1990601 -0.2181368<br> 22bb0 aa 20 0.0654500 -0.0000000 -0.1990601 0.2181368<br> 22aa0 bb 20 0.0654500 -0.0000000 -0.1990601 0.2181368<br>
22ba0 ba 20 0.0404323 -0.0000000 0.0179885 0.1702391<br> 22ab0 ab 20 0.0404323 -0.0000000 0.0179885 0.1702391<br> 22ba0 20 ba 0.0404323 -0.0000000 0.0179885 -0.1702391<br> 22ab0 20 ab 0.0404323 -0.0000000 0.0179885 -0.1702391<br>
22200 20 02 -0.0000000 -0.1197731 0.0000000 0.0000000<br> 22200 02 20 -0.0000000 -0.1197731 0.0000000 -0.0000000<br> 22ab0 20 02 -0.0975406 0.0000000 0.0276480 0.0893435<br> 22ba0 20 02 0.0975406 -0.0000000 -0.0276480 -0.0893435<br>
22ab0 02 20 -0.0975406 0.0000000 0.0276480 -0.0893435<br> 22ba0 02 20 0.0975406 -0.0000000 -0.0276480 0.0893435<br> 22200 ab ba 0.0000000 0.0849832 0.0000000 -0.0000000<br> 22200 ba ab 0.0000000 0.0849832 0.0000000 -0.0000000<br>
2a2b0 ba 20 0.0620559 -0.0000000 0.0093942 0.0348139<br> 2b2a0 ab 20 0.0620559 -0.0000000 0.0093942 0.0348139<br> 2b2a0 20 ab 0.0620559 -0.0000000 0.0093942 -0.0348139<br> 2a2b0 20 ba 0.0620559 -0.0000000 0.0093942 -0.0348139<br>
22000 22 20 -0.0000000 -0.0608621 0.0000000 0.0000000<br> 22000 20 22 -0.0000000 -0.0608621 0.0000000 -0.0000000<br> 2a2b0 20 02 0.0102630 -0.0000000 -0.0606104 0.0180404<br> 2b2a0 20 02 -0.0102630 0.0000000 0.0606104 -0.0180404<br>
2a2b0 02 20 0.0102630 -0.0000000 -0.0606104 -0.0180404<br> 2b2a0 02 20 -0.0102630 0.0000000 0.0606104 0.0180404<br> 22200 ba ba -0.0000000 -0.0591610 -0.0000000 0.0000000<br> 22200 ab ab -0.0000000 -0.0591610 -0.0000000 0.0000000<br>
22ab0 ba ab 0.0587327 -0.0000000 0.0034131 0.0226154<br> 22ba0 ab ba -0.0587327 0.0000000 -0.0034131 -0.0226154<br> 22ba0 ba ab -0.0587327 0.0000000 -0.0034131 0.0226154<br> 22ab0 ab ba 0.0587327 -0.0000000 0.0034131 -0.0226154<br>
2a0b0 22 20 -0.0270592 0.0000000 -0.0560130 0.0210481<br> 2b0a0 22 20 0.0270592 -0.0000000 0.0560130 -0.0210481<br> 2a0b0 20 22 -0.0270592 0.0000000 -0.0560130 -0.0210481<br> 2b0a0 20 22 0.0270592 -0.0000000 0.0560130 0.0210481<br>
22200 ba 20 -0.0000000 -0.0524438 0.0000000 -0.0000000<br> 22200 ab 20 0.0000000 0.0524438 -0.0000000 0.0000000<br> 22200 20 ba -0.0000000 -0.0524438 0.0000000 0.0000000<br> 22200 20 ab 0.0000000 0.0524438 -0.0000000 -0.0000000<br>
<br> TOTAL ENERGIES -112.87983138 -112.83017493 -112.69925964<br> -112.62362093<br><br><br><br> **********************************************************************************************************************************<br>
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES<br> 1 20 4.82 500 610 700 900 950 970 1000 129 960 1100 <br> VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S <br>
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 <br> T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP <br>
<br> 2 4 0.33 700 1000 2100 2140 <br> GEOM BASIS RHF MCSCF <br><br> PROGRAMS * TOTAL MULTI HF INT<br>
CPU TIMES * 9.30 7.85 0.11 0.51<br> REAL TIME * 10.91 SEC<br> DISK USED * 21.07 MB <br> **********************************************************************************************************************************<br>
<br>1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987<br><br><br> Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 3.20D-07<br><br> Number of optimized states: 4 Roots: 1 2 3 4<br>
Number of reference states: 4 Roots: 1 2 3 4<br><br> Program parameters: NSTATE= 4 NSTATI= 4 NSTATR= 4 NCEPA = -1 NOKOP = 0 ITRDM = 0 ITRANS= 0<br> IDIP =200 MAXIT = 30 MAXITI=*** MAXDAV= 12 MAXVI = 12 NOSING= 0 NOPAIR= 0<br>
MXSHRF= 7 IKCPS = 0 IOPTGM= 2 IOPTOR= 0 REFOPT= 1 IAVDEN= 0 IDELCG= 1<br> IREST = 0 NATORB= 0 IPUNRF= 0 ISEP = 0 OLDDEN= 0 NSTPRI= 1 GPSFLI= -1<br>
CLUSTE= 0 CLOSED= 1 ILSTYP= 0 ITRLS = 0 ICCSD = 0 LOCAL = 0 IBASO = 0<br> MP = 0 ITEDIS= 2 INCDIS= 1 MAXDIS= 6 ITYDIS= 1 BRUECK= 0 IBRSTR= 3<br>
INCBRK= 1 TRIPLE= 0 ICCTYP= 1 IHPPD = 0 ICCNEW= 0 I3EXT = -1 IDEB = 0<br> IDLEIG= 1 IDFTYP= 1 IMP3 = 0 IPROCS= 0 NOINT = 0 NOREF = 1 IMP2G = 0<br>
IHINT = 0 IFDIA = 0 ISPARO= 1 JKSYM = 0 CPHF = 0 MP2D = -1 DKINT = 0<br> NPKEX = 1 DRVK = 1 HLSTRA= 1 WIGNER= 1 DIIS_C= 1 MAXIT_= 50 MATEL = 0<br>
SPDEG = 1 MEMCPH= 0 DISM = 1 KDCPMA= 5 IKDCP_= 0 IREDTH= 0 USECS = 0<br> IPROCC= 0 I3SAVE= 1 IKDCP = 1 USECI = 0 OLDPAI= 0 IPROCI= 0 KEEPCL= 1<br>
DISCON= 0 SHIFTE= 0 DIISIN= 0 MOLCAS= 0 MEM_PT= 0 RECORD= 0 RS2C = 0<br> KEXT = -1 CIPT2 = 0 DECP0S= 0 I4EXT = -1 NATCOR= 0 RIMP2 = 0<br>
<br> Reference symmetry: 1 Singlet <br> Number of electrons: 14<br> Maximum number of shells: 6<br> Maximum number of spin couplings: 42<br><br> Reference space: 871 conf 1436 CSFs<br>
N elec internal: 2907 conf 5292 CSFs<br> N-1 el internal: 3139 conf 8820 CSFs<br> N-2 el internal: 2907 conf 12852 CSFs<br><br> Number of electrons in valence space: 10<br> Maximum number of open shell orbitals in reference space: 8<br>
Maximum number of open shell orbitals in internal spaces: 10<br><br><br> Number of core orbitals: 2 ( 2 0 0 0 )<br> Number of active orbitals: 9 ( 5 2 2 0 )<br> Number of external orbitals: 63 ( 26 15 15 7 )<br>
<br> Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state averaged)<br><br> Coulomb and exchange operators available. No transformation done.<br><br> Number of p-space configurations: 10<br><br> Reference wavefunction optimized for reference space (refopt=1)<br>
<br> State Reference Energy <br> 1 -112.87983138<br> 2 -112.83017493<br> 3 -112.69925964<br> 4 -112.62362093<br><br> Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.94D-03<br>
Number of N-2 electron functions: 304<br> Number of N-1 electron functions: 8820<br><br> Number of internal configurations: 1436<br> Number of singly external configurations: 140792<br> Number of doubly external configurations: 159772<br>
Total number of contracted configurations: 302000<br> Total number of uncontracted configurations: 6522152<br><br> Diagonal Coupling coefficients finished. Storage: 949247 words, CPU-Time: 6.14 seconds.<br>
Energy denominators for pairs finished in 1 passes. Storage: 92749 words, CPU-time: 0.01 seconds.<br><br> ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME<br>
1 1 1 1.00000000 0.00000000 -112.87983138 -0.00000000 -0.20036028 0.30D-01 0.19D-01 8.04<br> 1 2 2 1.00000000 0.00000000 -112.83017493 -0.00000000 -0.26747626 0.51D-01 0.27D-01 8.04<br>
1 3 3 1.00000000 0.00000000 -112.69925964 -0.00000000 -0.21182579 0.33D-01 0.20D-01 8.04<br> 1 4 4 1.00000000 0.00000000 -112.62362093 -0.00000000 -0.22615325 0.39D-01 0.21D-01 8.04<br>
2 1 2 1.04717226 -0.19770846 -113.07753985 -0.19770846 -0.00546569 0.11D-02 0.45D-03 45.60<br> 2 2 1 1.06874402 -0.25143387 -113.08160880 -0.25143387 -0.00905669 0.15D-02 0.10D-02 45.60<br>
2 3 3 1.05047214 -0.20710203 -112.90636167 -0.20710203 -0.00549865 0.11D-02 0.49D-03 45.60<br> 2 4 4 1.05641336 -0.22002231 -112.84364324 -0.22002231 -0.00608840 0.11D-02 0.59D-03 45.60<br>
3 1 2 1.04813979 -0.20244163 -113.08227302 -0.00473317 -0.00053025 0.12D-03 0.33D-04 82.84<br> 3 2 1 1.07270741 -0.25949615 -113.08967108 -0.00806228 -0.00087084 0.20D-03 0.73D-04 82.84<br>
3 3 3 1.05282826 -0.21209769 -112.91135733 -0.00499566 -0.00062342 0.15D-03 0.35D-04 82.84<br> 3 4 4 1.06030773 -0.22593981 -112.84956074 -0.00591750 -0.00060849 0.17D-03 0.40D-04 82.84<br>
4 1 2 1.04914927 -0.20287192 -113.08270330 -0.00043029 -0.00005817 0.12D-04 0.36D-05 119.97<br> 4 2 1 1.07509223 -0.26019972 -113.09037465 -0.00070357 -0.00013327 0.34D-04 0.88D-05 119.97<br>
4 3 3 1.05437090 -0.21260054 -112.91186018 -0.00050285 -0.00008549 0.20D-04 0.44D-05 119.97<br> 4 4 4 1.06291985 -0.22650354 -112.85012447 -0.00056373 -0.00010032 0.30D-04 0.43D-05 119.97<br>
5 1 2 1.04957136 -0.20292141 -113.08275280 -0.00004949 -0.00000795 0.20D-05 0.36D-06 157.14<br> 5 2 1 1.07623220 -0.26030809 -113.09048302 -0.00010837 -0.00002101 0.53D-05 0.13D-05 157.14<br>
5 3 3 1.05499238 -0.21267094 -112.91193058 -0.00007040 -0.00001254 0.32D-05 0.54D-06 157.14<br> 5 4 4 1.06378095 -0.22658574 -112.85020668 -0.00008220 -0.00001700 0.47D-05 0.78D-06 157.14<br>
6 1 2 1.04963742 -0.20292767 -113.08275905 -0.00000625 -0.00000123 0.31D-06 0.54D-07 194.25<br> 6 2 1 1.07651895 -0.26032421 -113.09049914 -0.00001613 -0.00000419 0.12D-05 0.19D-06 194.25<br>
6 3 3 1.05511408 -0.21268108 -112.91194072 -0.00001014 -0.00000248 0.67D-06 0.94D-07 194.25<br> 6 4 4 1.06395830 -0.22660018 -112.85022112 -0.00001444 -0.00000273 0.78D-06 0.11D-06 194.25<br>
7 1 2 1.04965353 -0.20292865 -113.08276003 -0.00000098 -0.00000022 0.54D-07 0.86D-08 231.33<br> 7 2 1 1.07661974 -0.26032740 -113.09050233 -0.00000319 -0.00000083 0.24D-06 0.40D-07 231.33<br>
7 3 3 1.05514994 -0.21268303 -112.91194267 -0.00000195 -0.00000051 0.14D-06 0.18D-07 231.33<br> 7 4 4 1.06402439 -0.22660255 -112.85022348 -0.00000236 -0.00000060 0.19D-06 0.18D-07 231.33<br>
8 1 2 1.04966077 -0.20292882 -113.08276020 -0.00000017 -0.00000004 0.11D-07 0.16D-08 268.36<br> 8 2 1 1.07667085 -0.26032811 -113.09050304 -0.00000071 -0.00000020 0.61D-07 0.64D-08 268.36<br>
8 3 3 1.05516981 -0.21268346 -112.91194310 -0.00000043 -0.00000011 0.32D-07 0.35D-08 268.36<br> 8 4 4 1.06405964 -0.22660305 -112.85022399 -0.00000051 -0.00000013 0.39D-07 0.38D-08 268.36<br>
9 1 2 1.04966426 -0.20292885 -113.08276024 -0.00000003 -0.00000001 0.23D-08 0.28D-09 305.50<br> 9 2 1 1.07669048 -0.26032825 -113.09050318 -0.00000014 -0.00000005 0.18D-07 0.16D-08 305.50<br>
9 3 3 1.05517847 -0.21268355 -112.91194319 -0.00000009 -0.00000003 0.94D-08 0.84D-09 305.50<br> 9 4 4 1.06407357 -0.22660317 -112.85022411 -0.00000012 -0.00000004 0.10D-07 0.82D-09 305.50<br>
10 1 2 1.04966424 -0.20292886 -113.08276024 -0.00000000 -0.00000001 0.21D-08 0.28D-09 337.33<br> 10 2 1 1.07669915 -0.26032829 -113.09050322 -0.00000004 -0.00000001 0.47D-08 0.43D-09 337.33<br>
10 3 3 1.05518216 -0.21268357 -112.91194321 -0.00000002 -0.00000001 0.25D-08 0.22D-09 337.33<br> 10 4 4 1.06408615 -0.22660321 -112.85022415 -0.00000004 -0.00000001 0.17D-08 0.20D-09 337.33<br>
<br><br> =====================================<br> Analysis of CPU times by interactions<br> =====================================<br><br> I S P<br><br> I 0.6%<br> S 0.5% 7.0%<br> P 2.8% 45.6% 35.8%<br>
<br> Initialization: 1.9%<br> Other: 5.9%<br><br> Total CPU: 337.3 seconds<br> =====================================<br><br><br><br> Wavefunction saved on 6000.2<br><br> Reference coefficients greater than 0.0500000<br>
=============================================<br> 222002020 -0.0000000 0.9149531 0.0000000 -0.0000000<br> 22/\02020 0.8858123 0.0000000 0.0743374 0.0000024<br> 2/2\02020 0.0621557 0.0000000 0.7375407 -0.0000058<br>
22/\020/\ 0.1306119 0.0000000 -0.1737184 -0.5413880<br> 22/\0/\20 0.1306118 0.0000000 -0.1737202 0.5413856<br> 22//020\\ 0.0924480 0.0000000 -0.3453417 -0.3683874<br> 22//0\\20 0.0924482 0.0000000 -0.3453390 0.3683776<br>
22/\02002 -0.1312427 -0.0000000 0.0455397 0.1304572<br> 22/\00220 -0.1312427 -0.0000000 0.0455408 -0.1304548<br> 22200/\/\ 0.0000000 -0.1306172 -0.0000000 -0.0000000<br> 22/\0/\/\ -0.1229896 -0.0000000 -0.0257561 -0.0000049<br>
222000220 0.0000000 -0.1110970 0.0000000 -0.0000000<br> 222002002 0.0000000 -0.1110968 0.0000000 0.0000000<br> 2/2\0/\20 -0.0853458 -0.0000000 -0.0223226 -0.0430223<br> 2/2\020/\ -0.0853453 -0.0000000 -0.0223186 0.0430266<br>
2/2\02002 0.0090386 0.0000000 -0.0806170 0.0197189<br> 2/2\00220 0.0090388 0.0000000 -0.0806151 -0.0197199<br> 2/0\02220 -0.0388508 -0.0000000 -0.0783380 0.0286699<br> 2/0\02022 -0.0388507 -0.0000000 -0.0783371 -0.0286691<br>
22//0/\\\ 0.0058426 0.0000000 0.0016780 0.0754082<br> 220002220 0.0000000 -0.0650696 0.0000000 0.0000000<br> 220002022 0.0000000 -0.0650695 0.0000000 -0.0000000<br> 22/\0//\\ -0.0650402 -0.0000000 0.0631289 0.0000021<br>
22/0\/\20 0.0000000 -0.0635766 -0.0000000 0.0000000<br> 22/0\20/\ 0.0000000 -0.0635766 -0.0000000 0.0000000<br> 2/2\0/\/\ -0.0077957 -0.0000000 -0.0616581 0.0000016<br> 22//0\\/\ 0.0071557 0.0000000 0.0020539 -0.0560200<br>
22200/\20 -0.0000000 0.0550423 -0.0000000 0.0000000<br> 2220020/\ -0.0000000 0.0550420 -0.0000000 -0.0000000<br> 220/\2020 0.0549827 0.0000000 -0.0420840 0.0000026<br> 2/\/\2020 0.0301795 0.0000000 0.0544798 -0.0000011<br>
2/2/0\\20 -0.0541152 -0.0000000 -0.0000349 -0.0435230<br> 2/2/020\\ -0.0541152 -0.0000000 -0.0000363 0.0435288<br> 22/\0/\02 0.0010893 -0.0000000 0.0508366 -0.0013397<br> 22/\002/\ 0.0010894 -0.0000000 0.0508365 0.0013430<br>
2/20\/\20 0.0000000 -0.0508333 0.0000000 -0.0000000<br> 2/20\20/\ 0.0000000 -0.0508333 0.0000000 0.0000000<br><br> Coefficients of singly external configurations greater than 0.0500000<br> =====================================================================<br>
<br> 22\002020 9.1 -0.0000000 0.0686325 -0.0000000 -0.0000000<br> 22\/020\0 4.3 -0.0137858 -0.0000000 0.0148162 0.0501872<br> 22\/0\020 4.2 -0.0137850 -0.0000000 0.0148163 -0.0501859<br><br><br>
<br> RESULTS FOR STATE 2.1<br> =====================<br><br> Coefficient of reference function: C(0) = 0.97445256 (fixed) 0.97605615 (relaxed) 0.97574102 (rotated)<br><br> Energy contributions of configuration classes<br>
<br> CLASS SQ.NORM ECORR1 ECORR2<br> +++++++++++++++++++++++++++++++++++++++++++++++++++<br> Internals 0.00329396 -0.00000000 -0.00063479<br> Singles 0.02891942 -0.08575926 -0.08700607<br>
Pairs 0.02090840 -0.11716952 -0.11528799<br> Total 1.05312179 -0.20292878 -0.20292886<br> +++++++++++++++++++++++++++++++++++++++++++++++++++<br><br><br> Reference energy -112.87983138<br>
Nuclear energy 19.86894812<br> Kinetic energy 112.38816642<br> One electron energy -187.70999735<br> Two electron energy 54.75828899<br> Virial quotient -1.00618031<br>
Correlation energy -0.20292886<br> !MRCI STATE 2.1 Energy -113.082760239414<br> !MRCI STATE 2.1 Dipole moment 0.00000000 0.00000000 -1.04726826<br> Dipole moment /Debye 0.00000000 0.00000000 -2.66171606<br>
<br> Cluster corrected energies -113.09354018 (Davidson, fixed reference)<br> Cluster corrected energies -113.09283855 (Davidson, relaxed reference)<br> Cluster corrected energies -113.09297615 (Davidson, rotated reference)<br>
<br> Cluster corrected energies -113.09166383 (Pople, fixed reference)<br> Cluster corrected energies -113.09106704 (Pople, relaxed reference)<br> Cluster corrected energies -113.09118389 (Pople, rotated reference)<br>
<br><br><br> RESULTS FOR STATE 1.1<br> =====================<br><br> Coefficient of reference function: C(0) = 0.96307168 (fixed) 0.96372431 (relaxed) 0.96307168 (rotated)<br><br> Energy contributions of configuration classes<br>
<br> CLASS SQ.NORM ECORR1 ECORR2<br> +++++++++++++++++++++++++++++++++++++++++++++++++++<br> Internals 0.00135576 -0.00000000 -0.00032743<br> Singles 0.04767707 -0.11232339 -0.11569491<br>
Pairs 0.02912606 -0.14800483 -0.14430596<br> Total 1.07815890 -0.26032822 -0.26032829<br> +++++++++++++++++++++++++++++++++++++++++++++++++++<br><br><br> Reference energy -112.83017493<br>
Nuclear energy 19.86894812<br> Kinetic energy 112.63882134<br> One electron energy -192.52969034<br> Two electron energy 59.57023899<br> Virial quotient -1.00401000<br>
Correlation energy -0.26032829<br> !MRCI STATE 1.1 Energy -113.090503223357<br> !MRCI STATE 1.1 Dipole moment 0.00000000 0.00000000 20.82677660<br> Dipole moment /Debye 0.00000000 0.00000000 52.93291888<br>
<br> Cluster corrected energies -113.11085020 (Davidson, fixed reference)<br> Cluster corrected energies -113.11047018 (Davidson, relaxed reference)<br> Cluster corrected energies -113.11085020 (Davidson, rotated reference)<br>
<br> Cluster corrected energies -113.10756337 (Pople, fixed reference)<br> Cluster corrected energies -113.10723006 (Pople, relaxed reference)<br> Cluster corrected energies -113.10756337 (Pople, rotated reference)<br>
<br><br><br> RESULTS FOR STATE 3.1<br> =====================<br><br> Coefficient of reference function: C(0) = 0.97128200 (fixed) 0.97350073 (relaxed) 0.97273997 (rotated)<br><br> Energy contributions of configuration classes<br>
<br> CLASS SQ.NORM ECORR1 ECORR2<br> +++++++++++++++++++++++++++++++++++++++++++++++++++<br> Internals 0.00457388 -0.00000000 -0.00091797<br> Singles 0.03405309 -0.09473182 -0.09620202<br>
Pairs 0.02138146 -0.11795148 -0.11556357<br> Total 1.06000844 -0.21268330 -0.21268357<br> +++++++++++++++++++++++++++++++++++++++++++++++++++<br><br><br> Reference energy -112.69925964<br>
Nuclear energy 19.86894812<br> Kinetic energy 112.55221700<br> One electron energy -187.26123047<br> Two electron energy 54.48033914<br> Virial quotient -1.00319608<br>
Correlation energy -0.21268357<br> !MRCI STATE 3.1 Energy -112.911943210131<br> !MRCI STATE 3.1 Dipole moment 0.00000000 0.00000000 -0.26401919<br> Dipole moment /Debye 0.00000000 0.00000000 -0.67102588<br>
<br> Cluster corrected energies -112.92470602 (Davidson, fixed reference)<br> Cluster corrected energies -112.92367955 (Davidson, relaxed reference)<br> Cluster corrected energies -112.92403071 (Davidson, rotated reference)<br>
<br> Cluster corrected energies -112.92252825 (Pople, fixed reference)<br> Cluster corrected energies -112.92164874 (Pople, relaxed reference)<br> Cluster corrected energies -112.92194906 (Pople, rotated reference)<br>
<br><br><br> RESULTS FOR STATE 4.1<br> =====================<br><br> Coefficient of reference function: C(0) = 0.96899960 (fixed) 0.96941917 (relaxed) 0.96899960 (rotated)<br><br> Energy contributions of configuration classes<br>
<br> CLASS SQ.NORM ECORR1 ECORR2<br> +++++++++++++++++++++++++++++++++++++++++++++++++++<br> Internals 0.00086618 -0.00000000 -0.00018444<br> Singles 0.04168025 -0.10342817 -0.10598239<br>
Pairs 0.02246141 -0.12317489 -0.12043639<br> Total 1.06500784 -0.22660306 -0.22660321<br> +++++++++++++++++++++++++++++++++++++++++++++++++++<br><br><br> Reference energy -112.62362093<br>
Nuclear energy 19.86894812<br> Kinetic energy 112.85392066<br> One electron energy -187.59592812<br> Two electron energy 54.87675584<br> Virial quotient -0.99996725<br>
Correlation energy -0.22660321<br> !MRCI STATE 4.1 Energy -112.850224149305<br> !MRCI STATE 4.1 Dipole moment 0.00000000 0.00000000 -1.02436914<br> Dipole moment /Debye 0.00000000 0.00000000 -2.60351611<br>
<br> Cluster corrected energies -112.86495513 (Davidson, fixed reference)<br> Cluster corrected energies -112.86474628 (Davidson, relaxed reference)<br> Cluster corrected energies -112.86495513 (Davidson, rotated reference)<br>
<br> Cluster corrected energies -112.86247829 (Pople, fixed reference)<br> Cluster corrected energies -112.86229786 (Pople, relaxed reference)<br> Cluster corrected energies -112.86247829 (Pople, rotated reference)<br>
<br> !MRCI trans <1.1|DMZ|2.1> -0.000000186941 au = -0.000000475126 Debye<br><br> !MRCI trans <3.1|DMZ|2.1> 0.244229056357 au = 0.620727685056 Debye<br><br><br> !MRCI trans <4.1|DMZ|2.1> -0.000008508182 au = -0.000021624225 Debye<br>
<br><br> !MRCI trans <4.1|DMZ|3.1> -0.000000447307 au = -0.000001136866 Debye<br><br><br> **********************************************************************************************************************************<br>
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES<br> 1 20 4.82 500 610 700 900 950 970 1000 129 960 1100 <br> VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S <br>
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 <br> T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP <br>
<br> 2 5 10.41 700 1000 2100 2140 6000 <br> GEOM BASIS RHF MCSCF MRCI <br><br> PROGRAMS * TOTAL CI MULTI HF INT<br>
CPU TIMES * 358.15 348.83 7.85 0.11 0.51<br> REAL TIME * 364.55 SEC<br> DISK USED * 117.98 MB <br> **********************************************************************************************************************************<br>
<br> *** Displaced geometries<br> SETTING R(1) = 7.00000000 <br> SETTING R(2) = 6.00000000 <br> SETTING R(3) = 5.80000000 <br>
SETTING R(4) = 5.60000000 <br> SETTING R(5) = 5.40000000 <br> SETTING R(6) = 5.20000000 <br>
SETTING R(7) = 5.00000000 <br> SETTING R(8) = 4.80000000 <br> SETTING R(9) = 4.60000000 <br>
SETTING R(10) = 4.40000000 <br> SETTING R(11) = 4.20000000 <br> SETTING R(12) = 4.10000000 <br>
SETTING R(13) = 4.00000000 <br> SETTING R(14) = 3.90000000 <br> SETTING R(15) = 3.80000000 <br>
SETTING R(16) = 3.70000000 <br> SETTING R(17) = 3.60000000 <br> SETTING R(18) = 3.50000000 <br>
SETTING R(19) = 3.40000000 <br> SETTING R(20) = 3.30000000 <br> SETTING R(21) = 3.20000000 <br>
SETTING R(22) = 3.10000000 <br> SETTING R(23) = 3.00000000 <br> SETTING R(24) = 2.90000000 <br>
SETTING R(25) = 2.80000000 <br> SETTING R(26) = 2.70000000 <br> SETTING R(27) = 2.60000000 <br>
SETTING R(28) = 2.50000000 <br> SETTING R(29) = 2.40000000 <br> SETTING R(30) = 2.30000000 <br>
SETTING R(31) = 2.20000000 <br> SETTING R(32) = 2.10000000 <br> SETTING R(33) = 2.00000000 <br>
SETTING R(34) = 1.80000000 <br> SETTING R(35) = 1.40000000 <br><br>......<br>......<br>......<br><br>DO I = 16.00000000 <br>
<br><br><br> TRUNCATING FILE 2 BEFORE RECORD 6101<br><br><br> **********************************************************************************************************************************<br> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES<br>
1 21 6.67 500 610 700 900 950 970 1000 129 960 1100 <br> VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S <br>
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 <br> T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP <br>
1700(1)<br> OPER <br><br> 2 9 31.19 700 1000 2100 2140 6000 3140 6100 7000 7100 <br>
GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI MRCI <br><br> PROGRAMS * TOTAL DATA DDR CI CI CI MULTI INT DATA DDR CI<br>
CPU TIMES * 8728.66 0.00 0.02 29.21 30.97 612.62 3.72 0.92 0.00 0.03 27.51<br> REAL TIME * 9438.05 SEC<br> DISK USED * 144.34 MB <br> **********************************************************************************************************************************<br>
SETTING RHAU = 3.70000000 <br> SETTING CONV = 0.52917725 <br> SETTING RH = 1.95795583 <br>
SETTING RC = -0.75596674 <br> SETTING RO = 0.56697638 <br> SETTING GEOMTYP = XYZ<br><br><br> Recomputing integrals since geometry changed<br>
<br>1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990<br><br> Geometry written to block 1 of record 700<br><br><br> Point group C2v <br><br><br><br> ATOMIC COORDINATES<br>
<br> NR ATOM CHARGE X Y Z<br><br> 1 H 1.00 0.000000000 0.000000000 3.700000287<br> 2 C 6.00 0.000000000 0.000000000 -1.428570111<br> 3 O 8.00 0.000000000 0.000000000 1.071430083<br>
<br> Bond lengths in Bohr (Angstrom)<br><br> 2-3 2.500000194<br> (1.322943125)<br><br> NUCLEAR CHARGE: 15<br> NUMBER OF PRIMITIVE AOS: 111<br> NUMBER OF SYMMETRY AOS: 100<br> NUMBER OF CONTRACTIONS: 74 ( 33A1 + 17B1 + 17B2 + 7A2 )<br>
NUMBER OF CORE ORBITALS: 2 ( 2A1 + 0B1 + 0B2 + 0A2 )<br> NUMBER OF VALENCE ORBITALS: 9 ( 5A1 + 2B1 + 2B2 + 0A2 )<br><br><br> NUCLEAR REPULSION ENERGY 23.41339486<br><br> EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2<br>
EXTRA SYMMETRY OF AOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2<br> EXTRA SYMMETRY OF AOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2<br><br> Eigenvalues of metric<br><br> 1 0.277E-02 0.619E-02 0.799E-02 0.171E-01 0.308E-01 0.385E-01 0.445E-01 0.104E+00<br>
2 0.355E-01 0.472E-01 0.101E+00 0.189E+00 0.340E+00 0.440E+00 0.466E+00 0.577E+00<br> 3 0.355E-01 0.472E-01 0.101E+00 0.189E+00 0.340E+00 0.440E+00 0.466E+00 0.577E+00<br> 4 0.387E+00 0.512E+00 0.798E+00 0.994E+00 0.116E+01 0.141E+01 0.174E+01<br>
<br><br> Contracted 2-electron integrals neglected if value below 1.0D-11<br> AO integral compression algorithm 1 Integral accuracy 1.0D-11<br><br> 5.243 MB (compressed) written to integral file ( 49.6%)<br>
<br><br> NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1039939. BUFFER LENGTH: 32768<br> NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1039939 RECORD LENGTH: 524288<br><br> Memory used in sort: 1.60 MW<br><br>
SORT1 READ 1288804. AND WROTE 846616. INTEGRALS IN 3 RECORDS. CPU TIME: 0.08 SEC, REAL TIME: 0.08 SEC<br> SORT2 READ 846616. AND WROTE 1039939. INTEGRALS IN 20 RECORDS. CPU TIME: 0.11 SEC, REAL TIME: 0.16 SEC<br>
<br> FILE SIZES: FILE 1: 6.7 MBYTE, FILE 4: 12.6 MBYTE, TOTAL: 19.3 MBYTE<br><br> OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000<br><br><br> **********************************************************************************************************************************<br>
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES<br> 1 19 5.42 500 610 700 900 950 970 1000 129 960 1100 <br> VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S <br>
1400 1410 1200 1210 1080 1600 1650 1300 1700 <br> T V H0 H01 AOSYM SMH MOLCAS ERIS OPER <br>
<br> 2 9 31.19 700 1000 2100 2140 6000 3140 6100 7000 7100 <br> GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI MRCI <br>
<br> PROGRAMS * TOTAL INT DATA DDR CI CI CI MULTI INT DATA DDR<br> CPU TIMES * 8729.55 0.85 0.00 0.02 29.21 30.97 612.62 3.72 0.92 0.00 0.03<br>
REAL TIME * 9439.15 SEC<br> DISK USED * 144.34 MB <br> **********************************************************************************************************************************<br><br>1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) S.T. Elbert (1988)<br>
<br><br> Number of closed-shell orbitals: 2 ( 2 0 0 0 )<br> Number of active orbitals: 9 ( 5 2 2 0 )<br> Number of external orbitals: 63 ( 26 15 15 7 )<br><br> State symmetry 1<br><br> Number of electrons: 10 Spin symmetry=Singlet Space symmetry=1<br>
Number of states: 4<br> Number of CSFs: 1436 (4076 determinants, 15876 intermediate states)<br><br> Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state averaged)<br> Diabatic orbitals read from record 2140.2 Type=MCSCF/NATURAL (state averaged)<br>
<br> Wavefunction dump at record 3140.2<br><br> Convergence thresholds 0.10E-01 (gradient) 0.32E-06 (energy) 0.10E-02 (step length)<br><br> Weight factors for state symmetry 1: 0.25000 0.25000 0.25000 0.25000<br>
<br> Number of orbital rotations: 252 ( 10 Core/Active 52 Core/Virtual 0 Active/Active 190 Active/Virtual)<br> Total number of variables: 16556<br><br><br> ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME<br>
<br> 1 35 31 0 -112.73191052 -112.74758332 -0.01567280 0.22162067 0.00004072 0.00144839 0.11D+00 1.27<br> 2 25 32 0 -112.74748456 -112.74748762 -0.00000306 0.00295928 0.00000090 0.00006463 0.21D-02 2.62<br>
3 25 15 0 -112.74748762 -112.74748762 -0.00000000 0.00000761 0.00000025 0.00000748 0.20D-04 3.16<br><br> ** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.20D-05<br><br><br><br> Results for state 1.1<br>
=====================<br><br> !MCSCF STATE 1.1 Energy -112.988236009203<br> Nuclear energy 23.41339486<br> Kinetic energy 112.41575449<br> One electron energy -195.96829015<br>
Two electron energy 59.56665928<br> Virial ratio 2.00509254<br><br> !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 1.57686051<br> Dipole moment /Debye 0.00000000 0.00000000 4.00771713<br>
<br> Results for state 2.1<br> =====================<br><br> !MCSCF STATE 2.1 Energy -112.762647302110<br> Nuclear energy 23.41339486<br> Kinetic energy 111.96993470<br>
One electron energy -194.41043387<br> Two electron energy 58.23439171<br> Virial ratio 2.00707969<br><br> !MCSCF STATE 2.1 Dipole moment 0.00000000 0.00000000 -0.95612591<br>
Dipole moment /Debye 0.00000000 0.00000000 -2.43007049<br><br> Results for state 3.1<br> =====================<br><br> !MCSCF STATE 3.1 Energy -112.705636104038<br> Nuclear energy 23.41339486<br>
Kinetic energy 113.19501916<br> One electron energy -195.70077997<br> Two electron energy 59.58174900<br> Virial ratio 1.99567664<br><br> !MCSCF STATE 3.1 Dipole moment 0.00000000 0.00000000 1.81453180<br>
Dipole moment /Debye 0.00000000 0.00000000 4.61177773<br><br> Results for state 4.1<br> =====================<br><br> !MCSCF STATE 4.1 Energy -112.533431078449<br> Nuclear energy 23.41339486<br>
Kinetic energy 112.80520612<br> One electron energy -194.21281620<br> Two electron energy 58.26599026<br> Virial ratio 1.99759076<br><br> !MCSCF STATE 4.1 Dipole moment 0.00000000 0.00000000 -0.30896906<br>
Dipole moment /Debye 0.00000000 0.00000000 -0.78526958<br><br> State-averaged charge density matrix saved on record 3140.2 (density set 1)<br><br> !MCSCF expec <1.1|DMZ|1.1> 1.576860509346 au = 4.007717133343 Debye<br>
!MCSCF trans <2.1|DMZ|1.1> -1.130724897900 au = -2.873827786004 Debye<br> !MCSCF expec <2.1|DMZ|2.1> -0.956125911251 au = -2.430070493518 Debye<br> !MCSCF expec <3.1|DMZ|3.1> 1.814531800426 au = 4.611777733328 Debye<br>
!MCSCF trans <4.1|DMZ|1.1> 1.185129473071 au = 3.012101366167 Debye<br> !MCSCF trans <4.1|DMZ|2.1> -0.203215306215 au = -0.516487957969 Debye<br> !MCSCF expec <4.1|DMZ|4.1> -0.308969058051 au = -0.785269578561 Debye<br>
<br><br> Generating diabatic active orbitals<br><br> Neighboring orbitals from record 2140.2 Type=NATURAL (state averaged)<br><br> CENTER 1 DISPLACED BY 0.000000 0.000000 17.300001<br><br><br> Using overlap matrix of displaced geometries<br>
<br> Transforming all active orbitals using Jacobi rotations <br><br> Diagonal elements of S(R+DR|R) for symmetry 1: 0.9999 0.9989 0.9995 0.0000 0.9997<br> Diagonal elements of S(R+DR|R) for symmetry 2: 0.9999 0.9993<br>
Diagonal elements of S(R+DR|R) for symmetry 3: 0.9999 0.9993<br><br><br> DIABATIC ORBITALS<br> =================<br><br> Orb Occ Energy Coefficients<br><br> 1 1s 1 1s 1 1s 1 2pz 1 2pz 1 3d0 1 3d2+ 2 1s 2 1s 2 1s <br>
2 1s 2 2pz 2 2pz 2 2pz 2 3d0 2 3d2+ 2 3d0 2 3d2+ 2 4f0 2 4f2+ <br> 3 1s 3 1s 3 1s 3 1s 3 2pz 3 2pz 3 2pz 3 3d0 3 3d2+ 3 3d0 <br>
3 3d2+ 3 4f0 3 4f2+ <br><br> 1.1 2.00000 -21.073736 -0.001197 0.000972 0.000273 -0.000076 -0.000402 0.000246 -0.000000 0.000744 0.001526 -0.000694<br> -0.001009 -0.000632 0.001464 -0.000145 0.000399 0.000000 0.000560 -0.000000 0.000281 0.000000<br>
0.999190 -0.006822 0.000984 0.000482 -0.002662 0.002597 0.000396 0.000153 -0.000000 -0.000987<br> -0.000000 0.000075 -0.000000<br><br> 2.1 2.00000 -11.731197 -0.000270 0.001557 0.000447 0.000058 -0.000784 0.000098 -0.000000 0.999339 -0.005595 0.000748<br>
-0.000307 0.004756 -0.004717 -0.002093 0.000395 0.000000 -0.000738 0.000000 0.000033 0.000000<br> 0.000004 -0.001925 0.000122 0.001797 0.001764 -0.000156 -0.002809 0.000039 -0.000000 -0.000424<br>
-0.000000 0.000164 -0.000000<br><br> 3.1 1.98481 -1.772875 0.038529 -0.023750 -0.026718 -0.003580 0.000674 0.001608 -0.000000 -0.009395 0.275972 0.001498<br> -0.102277 0.249253 -0.024121 -0.083134 0.017274 -0.000000 0.018436 -0.000000 0.006491 -0.000000<br>
0.005933 0.912296 -0.004896 -0.079072 -0.152004 0.000580 0.045574 0.005517 0.000000 0.018482<br> -0.000000 -0.003410 0.000000<br><br> 4.1 1.86807 -1.143729 0.117440 -0.046016 -0.079366 -0.009107 -0.019343 0.003950 0.000000 -0.008702 -0.715385 -0.007789<br>
0.151279 -0.200112 0.015059 0.066233 -0.008018 -0.000000 -0.006572 -0.000000 -0.001369 -0.000000<br> 0.010063 0.432605 0.004425 0.083716 0.644675 0.004110 -0.090501 -0.007697 -0.000000 -0.016474<br>
-0.000000 0.006584 -0.000000<br><br> 5.1 1.48146 -0.762849 0.064236 -0.014828 -0.044823 -0.004593 -0.019845 0.002225 0.000000 0.016722 0.720236 0.005415<br> 0.016680 -0.675560 0.019200 0.149208 -0.016953 -0.000000 -0.028484 -0.000000 -0.004811 0.000000<br>
0.000935 0.007193 0.001752 0.036316 0.463691 0.003151 -0.060701 -0.004348 -0.000000 -0.005057<br> 0.000000 0.004217 -0.000000<br><br> 6.1 0.57744 -0.305329 1.067396 0.075053 -0.025020 0.001733 -0.018961 0.001059 -0.000000 -0.004015 -0.003068 -0.000998<br>
-0.029983 0.038205 -0.013055 -0.011248 0.002600 -0.000000 -0.013402 -0.000000 -0.003339 -0.000000<br> -0.006662 -0.221218 -0.005382 -0.123206 -0.316422 0.002391 0.026590 0.007370 0.000000 0.021238<br>
0.000000 0.000483 0.000000<br><br> 7.1 0.05365 0.311973 -0.005845 0.018989 0.002437 0.001547 -0.010490 0.005967 -0.000000 -0.061689 -0.704816 -0.016989<br> 0.214397 -1.143549 -0.007261 0.305242 0.009275 -0.000000 -0.015178 -0.000000 -0.001202 0.000000<br>
0.040656 0.538547 0.036018 0.012685 -1.056743 0.044716 0.313905 -0.013653 0.000000 -0.049575<br> 0.000000 0.005057 0.000000<br><br> 1 2px 1 2px 1 3d1+ 2 2px 2 2px 2 2px 2 3d1+ 2 3d1+ 2 4f1+ 2 4f3+ <br>
3 2px 3 2px 3 2px 3 3d1+ 3 3d1+ 3 4f1+ 3 4f3+ <br><br> 1.2 1.70357 -0.877887 0.002720 0.005178 -0.003410 0.457694 -0.001366 -0.089057 0.019262 0.033865 0.009901 -0.000225<br>
0.843021 0.010454 -0.046476 -0.006633 -0.018813 0.005970 0.000057<br><br> 2.2 0.31371 -0.253497 -0.001194 -0.008005 0.002680 1.022031 0.015176 -0.144865 0.001887 0.024083 -0.001033 0.000401<br>
-0.646144 -0.001881 0.069810 -0.005408 -0.018451 0.001406 0.001297<br><br> 1 2py 1 2py 1 3d1- 2 2py 2 2py 2 2py 2 3d1- 2 3d1- 2 4f1- 2 4f3- <br>
3 2py 3 2py 3 2py 3 3d1- 3 3d1- 3 4f1- 3 4f3- <br><br> 1.3 1.70357 -0.877887 0.002720 0.005178 -0.003410 0.457694 -0.001366 -0.089057 0.019262 0.033865 0.009901 0.000225<br>
0.843021 0.010454 -0.046476 -0.006633 -0.018813 0.005970 -0.000057<br><br> 2.3 0.31371 -0.253497 -0.001194 -0.008005 0.002680 1.022031 0.015176 -0.144865 0.001887 0.024083 -0.001033 -0.000401<br>
-0.646144 -0.001881 0.069810 -0.005408 -0.018451 0.001406 -0.001297<br><br> Total charge: 1.000000000000<br><br><br> Diabatic orbital dump (state averaged) at molpro section 3140.2 (Orbital set 2)<br>
<br><br> CI vector<br> =========<br><br> 22200 20 20 0.8247504 -0.2712934 0.0000000 0.0000000<br> 22ba0 20 20 -0.2537402 -0.5406696 -0.0000000 0.0000000<br> 22ab0 20 20 0.2537402 0.5406696 0.0000000 -0.0000000<br>
22200 ba 20 0.0228131 -0.0406403 0.3828759 -0.1004171<br> 22200 ab 20 -0.0228131 0.0406403 -0.3828759 0.1004171<br> 22200 20 ba 0.0228131 -0.0406403 -0.3828759 0.1004171<br> 22200 20 ab -0.0228131 0.0406403 0.3828759 -0.1004171<br>
22ba0 20 ab -0.0060799 -0.1381536 -0.1443588 -0.3366183<br> 22ab0 20 ba -0.0060799 -0.1381536 -0.1443588 -0.3366183<br> 22ba0 ab 20 -0.0060799 -0.1381536 0.1443588 0.3366183<br> 22ab0 ba 20 -0.0060799 -0.1381536 0.1443588 0.3366183<br>
22bb0 20 aa 0.0014099 0.0976906 0.0058326 0.2895047<br> 22aa0 20 bb 0.0014099 0.0976906 0.0058326 0.2895047<br> 22bb0 aa 20 0.0014099 0.0976906 -0.0058326 -0.2895047<br> 22aa0 bb 20 0.0014099 0.0976906 -0.0058326 -0.2895047<br>
22200 20 02 -0.0866599 0.0112231 -0.2077012 0.0685081<br> 22200 02 20 -0.0866599 0.0112231 0.2077012 -0.0685081<br> 2b2a0 20 20 -0.1928696 0.1912567 -0.0000000 0.0000000<br> 2a2b0 20 20 0.1928696 -0.1912567 0.0000000 -0.0000000<br>
22ba0 ba 20 0.0046700 0.0404630 -0.1385262 -0.0471136<br> 22ab0 ab 20 0.0046700 0.0404630 -0.1385262 -0.0471136<br> 22ba0 20 ba 0.0046700 0.0404630 0.1385262 0.0471136<br> 22ab0 20 ab 0.0046700 0.0404630 0.1385262 0.0471136<br>
22ba0 20 02 0.0315258 0.0966894 0.0653001 0.0547608<br> 22ab0 20 02 -0.0315258 -0.0966894 -0.0653001 -0.0547608<br> 22ba0 02 20 0.0315258 0.0966894 -0.0653001 -0.0547608<br> 22ab0 02 20 -0.0315258 -0.0966894 0.0653001 0.0547608<br>
2b2a0 ab 20 0.0338271 0.0428262 0.0703211 -0.0908594<br> 2a2b0 ba 20 0.0338271 0.0428262 0.0703211 -0.0908594<br> 2b2a0 20 ab 0.0338271 0.0428262 -0.0703211 0.0908594<br> 2a2b0 20 ba 0.0338271 0.0428262 -0.0703211 0.0908594<br>
2b2a0 ba 20 -0.0178925 -0.0115597 -0.0861148 0.0729218<br> 2a2b0 ab 20 -0.0178925 -0.0115597 -0.0861148 0.0729218<br> 2b2a0 20 ba -0.0178925 -0.0115597 0.0861148 -0.0729218<br> 2a2b0 20 ab -0.0178925 -0.0115597 0.0861148 -0.0729218<br>
22b0a 20 20 0.0557906 0.0854029 0.0000000 -0.0000000<br> 22a0b 20 20 -0.0557906 -0.0854029 -0.0000000 0.0000000<br> 22000 22 20 -0.0647681 0.0230650 -0.0643760 0.0277991<br> 22000 20 22 -0.0647681 0.0230650 0.0643760 -0.0277991<br>
22200 ba ab 0.0647280 -0.0114470 -0.0000000 0.0000000<br> 22200 ab ba 0.0647280 -0.0114470 -0.0000000 0.0000000<br> 2a2b0 20 02 -0.0142708 0.0280956 -0.0618514 0.0293518<br> 2b2a0 20 02 0.0142708 -0.0280956 0.0618514 -0.0293518<br>
2b2a0 02 20 0.0142708 -0.0280956 -0.0618514 0.0293518<br> 2a2b0 02 20 -0.0142708 0.0280956 0.0618514 -0.0293518<br> 22ab0 ba ab 0.0222298 0.0539818 0.0001593 -0.0331694<br> 22ba0 ab ba -0.0222298 -0.0539818 -0.0001593 0.0331694<br>
22ab0 ab ba 0.0222298 0.0539818 -0.0001593 0.0331694<br> 22ba0 ba ab -0.0222298 -0.0539818 0.0001593 -0.0331694<br> 22bb0 aa ba -0.0014877 -0.0040179 -0.0001154 -0.0528184<br> 22aa0 bb ab 0.0014877 0.0040179 0.0001154 0.0528184<br>
22bb0 ba aa -0.0014877 -0.0040179 0.0001154 0.0528184<br> 22aa0 ab bb 0.0014877 0.0040179 -0.0001154 -0.0528184<br> 22b0a ab 20 0.0254721 0.0034284 -0.0512886 -0.0427528<br> 22a0b ba 20 0.0254721 0.0034284 -0.0512886 -0.0427528<br>
22b0a 20 ab 0.0254721 0.0034284 0.0512886 0.0427528<br> 22a0b 20 ba 0.0254721 0.0034284 0.0512886 0.0427528<br><br> TOTAL ENERGIES -112.98823601 -112.76264730 -112.70563610<br>
-112.51723523<br><br><br><br> **********************************************************************************************************************************<br> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES<br>
1 21 6.68 500 610 700 900 950 970 1000 129 960 1100 <br> VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S <br>
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 <br> T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP <br>
1700(1)<br> OPER <br><br> 2 9 31.19 700 1000 2100 2140 6000 3140 6100 7000 7100 <br>
GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI MRCI <br><br> PROGRAMS * TOTAL MULTI INT DATA DDR CI CI CI MULTI INT DATA<br>
CPU TIMES * 8733.59 4.05 0.85 0.00 0.02 29.21 30.97 612.62 3.72 0.92 0.00<br> REAL TIME * 9443.52 SEC<br> DISK USED * 144.34 MB <br> **********************************************************************************************************************************<br>
<br>1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987<br><br><br> Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 3.20D-07<br><br> Number of optimized states: 4 Roots: 1 2 3 4<br>
Number of reference states: 4 Roots: 1 2 3 4<br><br> Program parameters: NSTATE= 4 NSTATI= 10 NSTATR= 4 NCEPA = -1 NOKOP = 0 ITRDM = 0 ITRANS= 0<br> IDIP =200 MAXIT = 30 MAXITI=*** MAXDAV= 12 MAXVI = 30 NOSING= 0 NOPAIR= 0<br>
MXSHRF= 7 IKCPS = 0 IOPTGM= 2 IOPTOR= 0 REFOPT= 1 IAVDEN= 0 IDELCG= 1<br> IREST = 0 NATORB= 0 IPUNRF= 0 ISEP = 0 OLDDEN= 0 NSTPRI= 1 GPSFLI= -1<br>
CLUSTE= 0 CLOSED= 1 ILSTYP= 0 ITRLS = 0 ICCSD = 0 LOCAL = 0 IBASO = 0<br> MP = 0 ITEDIS= 2 INCDIS= 1 MAXDIS= 6 ITYDIS= 1 BRUECK= 0 IBRSTR= 3<br>
INCBRK= 1 TRIPLE= 0 ICCTYP= 1 IHPPD = 0 ICCNEW= 0 I3EXT = -1 IDEB = 0<br> IDLEIG= 1 IDFTYP= 1 IMP3 = 0 IPROCS= 0 NOINT = 0 NOREF = 1 IMP2G = 0<br>
IHINT = 0 IFDIA = 0 ISPARO= 1 JKSYM = 0 CPHF = 0 MP2D = -1 DKINT = 0<br> NPKEX = 1 DRVK = 1 HLSTRA= 1 WIGNER= 1 DIIS_C= 1 MAXIT_= 50 MATEL = 0<br>
SPDEG = 1 MEMCPH= 0 DISM = 1 KDCPMA= 5 IKDCP_= 0 IREDTH= 0 USECS = 0<br> IPROCC= 0 I3SAVE= 1 IKDCP = 1 USECI = 0 OLDPAI= 0 IPROCI= 0 KEEPCL= 1<br>
DISCON= 0 SHIFTE= 0 DIISIN= 0 MOLCAS= 0 MEM_PT= 0 RECORD= 0 RS2C = 0<br> KEXT = -1 CIPT2 = 0 DECP0S= 0 I4EXT = -1 NATCOR= 0 RIMP2 = 0<br>
<br> Reference symmetry: 1 Singlet <br> Number of electrons: 14<br> Maximum number of shells: 6<br> Maximum number of spin couplings: 42<br><br> Reference space: 871 conf 1436 CSFs<br>
N elec internal: 2907 conf 5292 CSFs<br> N-1 el internal: 3139 conf 8820 CSFs<br> N-2 el internal: 2907 conf 12852 CSFs<br><br> Number of electrons in valence space: 10<br> Maximum number of open shell orbitals in reference space: 8<br>
Maximum number of open shell orbitals in internal spaces: 10<br><br><br> Number of core orbitals: 2 ( 2 0 0 0 )<br> Number of active orbitals: 9 ( 5 2 2 0 )<br> Number of external orbitals: 63 ( 26 15 15 7 )<br>
<br> Molecular orbitals read from record 3140.2 Type=MCSCF/DIABATIC (state averaged)<br><br> Coulomb and exchange operators available. No transformation done.<br><br> Number of p-space configurations: 11<br><br> Reference wavefunction optimized for reference space (refopt=1)<br>
<br> State Reference Energy <br> 1 -112.98823601<br> 2 -112.76264730<br> 3 -112.70563610<br> 4 -112.53343108<br> 5 -112.51723523<br> 6 -112.51425176<br> 7 -112.43452211<br>
8 -112.42207098<br> 9 -112.37116019<br> 10 -112.36602720<br><br> Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.51D-03<br> Number of N-2 electron functions: 324<br> Number of N-1 electron functions: 8820<br>
<br> Number of internal configurations: 1436<br> Number of singly external configurations: 140792<br> Number of doubly external configurations: 170908<br> Total number of contracted configurations: 313136<br>
Total number of uncontracted configurations: 6522152<br><br> Diagonal Coupling coefficients finished. Storage: 952399 words, CPU-Time: 6.76 seconds.<br> Energy denominators for pairs finished in 1 passes. Storage: 94869 words, CPU-time: 0.01 seconds.<br>
<br> ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME<br> 1 1 1 1.00000000 0.00000000 -112.98823601 -0.00000000 -0.23413040 0.37D-01 0.21D-01 10.96<br>
1 2 2 1.00000000 0.00000000 -112.76264730 0.00000000 -0.21263100 0.33D-01 0.20D-01 10.96<br> 1 3 3 1.00000000 0.00000000 -112.70563610 -0.00000000 -0.24611771 0.40D-01 0.23D-01 10.96<br>
1 4 4 1.00000000 0.00000000 -112.53343108 -0.00000000 -0.23765699 0.44D-01 0.22D-01 10.96<br> 2 1 1 1.05745615 -0.23366509 -113.22190110 -0.23366509 -0.00827442 0.14D-02 0.77D-03 54.41<br>
2 2 2 1.05211196 -0.21225819 -112.97490549 -0.21225819 -0.00637699 0.11D-02 0.60D-03 54.41<br> 2 3 3 1.06294530 -0.24607014 -112.95170625 -0.24607014 -0.00751757 0.12D-02 0.74D-03 54.41<br>
2 4 4 1.06090641 -0.22943249 -112.76286357 -0.22943249 -0.00729721 0.15D-02 0.67D-03 54.41<br> 3 1 1 1.06102619 -0.24147502 -113.22971103 -0.00780993 -0.00086622 0.17D-03 0.62D-04 98.83<br>
3 2 2 1.05476694 -0.21830166 -112.98094896 -0.00604347 -0.00074233 0.19D-03 0.47D-04 98.83<br> 3 3 3 1.06979941 -0.25397835 -112.95961445 -0.00790821 -0.00095945 0.27D-03 0.59D-04 98.83<br>
3 4 4 1.06453421 -0.23639150 -112.76982258 -0.00695901 -0.00126717 0.45D-03 0.62D-04 98.83<br> 4 1 1 1.06297605 -0.24220382 -113.23043983 -0.00072879 -0.00014613 0.30D-04 0.88D-05 144.77<br>
4 2 2 1.05702057 -0.21899688 -112.98164419 -0.00069523 -0.00012940 0.33D-04 0.69D-05 144.77<br> 4 3 3 1.07350538 -0.25484143 -112.96047753 -0.00086308 -0.00020439 0.58D-04 0.90D-05 144.77<br>
4 4 4 1.06864949 -0.23768208 -112.77111315 -0.00129057 -0.00068601 0.21D-03 0.32D-04 144.77<br> 5 1 1 1.06379145 -0.24232104 -113.23055705 -0.00011722 -0.00002227 0.45D-05 0.13D-05 191.49<br>
5 2 2 1.05793944 -0.21911737 -112.98176467 -0.00012048 -0.00002726 0.70D-05 0.14D-05 191.49<br> 5 3 3 1.07484427 -0.25500802 -112.96064413 -0.00016659 -0.00003365 0.87D-05 0.16D-05 191.49<br>
5 4 4 1.07299466 -0.23872670 -112.77215778 -0.00104462 -0.00100643 0.28D-03 0.47D-04 191.49<br> 6 1 1 1.06395707 -0.24233787 -113.23057388 -0.00001684 -0.00000449 0.99D-06 0.24D-06 236.09<br>
6 2 2 1.05809419 -0.21914019 -112.98178749 -0.00002282 -0.00000595 0.16D-05 0.28D-06 236.09<br> 6 3 3 1.07515839 -0.25503814 -112.96067424 -0.00003012 -0.00000641 0.18D-05 0.26D-06 236.09<br>
6 4 4 1.07389557 -0.23996375 -112.77339483 -0.00123705 -0.00106354 0.32D-03 0.35D-04 236.09<br> 7 1 1 1.06401586 -0.24234122 -113.23057723 -0.00000334 -0.00000091 0.18D-06 0.56D-07 279.88<br>
7 2 2 1.05816921 -0.21914507 -112.98179237 -0.00000488 -0.00000146 0.41D-06 0.62D-07 279.88<br> 7 3 3 1.07531803 -0.25504394 -112.96068004 -0.00000580 -0.00000159 0.49D-06 0.50D-07 279.88<br>
7 4 4 1.07514780 -0.24099587 -112.77442695 -0.00103212 -0.00084798 0.25D-03 0.28D-04 279.88<br> 8 1 1 1.06405077 -0.24234197 -113.23057798 -0.00000076 -0.00000021 0.46D-07 0.11D-07 323.95<br>
8 2 2 1.05822435 -0.21914630 -112.98179360 -0.00000123 -0.00000041 0.11D-06 0.16D-07 323.95<br> 8 3 3 1.07539479 -0.25504517 -112.96068128 -0.00000124 -0.00000040 0.12D-06 0.11D-07 323.95<br>
8 4 4 1.07744925 -0.24197217 -112.77540325 -0.00097630 -0.00112460 0.35D-03 0.31D-04 323.95<br> 9 1 1 1.06406406 -0.24234213 -113.23057814 -0.00000015 -0.00000006 0.14D-07 0.30D-08 367.71<br>
9 2 2 1.05825150 -0.21914663 -112.98179394 -0.00000033 -0.00000011 0.31D-07 0.43D-08 367.71<br> 9 3 3 1.07543354 -0.25504549 -112.96068159 -0.00000031 -0.00000010 0.27D-07 0.30D-08 367.71<br>
9 4 4 1.07975205 -0.24305134 -112.77648242 -0.00107917 -0.00114767 0.34D-03 0.27D-04 367.71<br> 10 1 1 1.06407004 -0.24234217 -113.23057818 -0.00000004 -0.00000002 0.33D-08 0.86D-09 411.58<br>
10 2 2 1.05826416 -0.21914672 -112.98179402 -0.00000009 -0.00000003 0.98D-08 0.13D-08 411.58<br> 10 3 3 1.07545226 -0.25504557 -112.96068167 -0.00000008 -0.00000003 0.83D-08 0.73D-09 411.58<br>
10 4 4 1.08171370 -0.24403289 -112.77746397 -0.00098155 -0.00087400 0.25D-03 0.26D-04 411.58<br> 11 1 1 1.06407051 -0.24234217 -113.23057818 -0.00000000 -0.00000001 0.31D-08 0.76D-09 442.76<br>
11 2 2 1.05827195 -0.21914675 -112.98179405 -0.00000003 -0.00000001 0.27D-08 0.38D-09 442.76<br> 11 3 3 1.07545226 -0.25504557 -112.96068167 -0.00000000 -0.00000003 0.83D-08 0.73D-09 442.76<br>
11 4 5 1.07854292 -0.22657014 -112.76000122 0.01746275 -0.01414778 0.37D-02 0.30D-03 442.76<br> 12 1 1 1.06407044 -0.24234217 -113.23057818 -0.00000000 -0.00000001 0.30D-08 0.76D-09 467.64<br>
12 2 2 1.05827230 -0.21914675 -112.98179405 -0.00000000 -0.00000001 0.25D-08 0.37D-09 467.64<br> 12 3 3 1.07545227 -0.25504557 -112.96068167 -0.00000000 -0.00000003 0.83D-08 0.73D-09 467.64<br>
12 4 5 1.07296910 -0.23328621 -112.76671729 -0.00671607 -0.00054637 0.13D-03 0.26D-04 467.64<br> 13 1 1 1.06407064 -0.24234217 -113.23057818 -0.00000000 -0.00000001 0.30D-08 0.74D-09 492.53<br>
13 2 2 1.05827239 -0.21914675 -112.98179405 -0.00000000 -0.00000001 0.25D-08 0.37D-09 492.53<br> 13 3 3 1.07545225 -0.25504557 -112.96068167 -0.00000000 -0.00000003 0.82D-08 0.73D-09 492.53<br>
13 4 4 1.07277579 -0.23366155 -112.76709263 -0.00037534 -0.00004832 0.12D-04 0.23D-05 492.53<br> 14 1 1 1.06407127 -0.24234217 -113.23057818 -0.00000000 -0.00000001 0.29D-08 0.71D-09 517.38<br>
14 2 2 1.05827327 -0.21914675 -112.98179405 -0.00000000 -0.00000001 0.24D-08 0.35D-09 517.38<br> 14 3 3 1.07545231 -0.25504557 -112.96068167 -0.00000000 -0.00000003 0.80D-08 0.73D-09 517.38<br>
14 4 4 1.07287713 -0.23369917 -112.76713025 -0.00003762 -0.00001247 0.35D-05 0.55D-06 517.38<br> 15 1 1 1.06407169 -0.24234217 -113.23057818 -0.00000000 -0.00000001 0.29D-08 0.68D-09 542.79<br>
15 2 2 1.05827383 -0.21914675 -112.98179405 -0.00000000 -0.00000001 0.21D-08 0.36D-09 542.79<br> 15 3 3 1.07545233 -0.25504557 -112.96068167 -0.00000000 -0.00000003 0.80D-08 0.73D-09 542.79<br>
15 4 4 1.07308050 -0.23371197 -112.76714305 -0.00001280 -0.00000707 0.18D-05 0.24D-06 542.79<br> 16 1 1 1.06407189 -0.24234217 -113.23057818 -0.00000000 -0.00000001 0.28D-08 0.66D-09 568.80<br>
16 2 2 1.05827364 -0.21914675 -112.98179405 -0.00000000 -0.00000001 0.20D-08 0.36D-09 568.80<br> 16 3 3 1.07545233 -0.25504557 -112.96068167 -0.00000000 -0.00000003 0.80D-08 0.73D-09 568.80<br>
16 4 4 1.07362448 -0.23372540 -112.76715648 -0.00001343 -0.00001728 0.57D-05 0.60D-06 568.80<br> 17 1 1 1.06407207 -0.24234217 -113.23057818 -0.00000000 -0.00000001 0.25D-08 0.66D-09 594.96<br>
17 2 2 1.05827363 -0.21914675 -112.98179405 -0.00000000 -0.00000001 0.20D-08 0.36D-09 594.96<br> 17 3 3 1.07545234 -0.25504557 -112.96068167 -0.00000000 -0.00000003 0.80D-08 0.73D-09 594.96<br>
17 4 4 1.07372413 -0.23373930 -112.76717038 -0.00001390 -0.00001094 0.36D-05 0.29D-06 594.96<br> 18 1 1 1.06407207 -0.24234217 -113.23057818 -0.00000000 -0.00000001 0.25D-08 0.66D-09 621.52<br>
18 2 2 1.05827363 -0.21914675 -112.98179405 -0.00000000 -0.00000001 0.20D-08 0.36D-09 621.52<br> 18 3 3 1.07545234 -0.25504557 -112.96068167 -0.00000000 -0.00000003 0.80D-08 0.73D-09 621.52<br>
18 4 5 1.07755678 -0.23208166 -112.76551273 0.00165765 -0.02403477 0.72D-02 0.53D-03 621.52<br> 19 1 1 1.06407196 -0.24234217 -113.23057818 -0.00000000 -0.00000001 0.23D-08 0.64D-09 648.14<br>
19 2 2 1.05827340 -0.21914675 -112.98179405 -0.00000000 -0.00000001 0.18D-08 0.35D-09 648.14<br> 19 3 3 1.07545234 -0.25504557 -112.96068167 -0.00000000 -0.00000003 0.80D-08 0.73D-09 648.14<br>
19 4 4 1.08458765 -0.24561467 -112.77904574 -0.01353301 -0.00199996 0.64D-03 0.11D-03 648.14<br> 20 1 1 1.06407196 -0.24234217 -113.23057818 -0.00000000 -0.00000001 0.24D-08 0.62D-09 674.66<br>
20 2 2 1.05827347 -0.21914675 -112.98179405 -0.00000000 -0.00000001 0.18D-08 0.36D-09 674.66<br> 20 3 3 1.07545234 -0.25504557 -112.96068167 -0.00000000 -0.00000003 0.80D-08 0.73D-09 674.66<br>
20 4 4 1.09014171 -0.24767770 -112.78110878 -0.00206303 -0.00127907 0.43D-03 0.38D-04 674.66<br> 21 1 1 1.06407185 -0.24234217 -113.23057818 -0.00000000 -0.00000001 0.22D-08 0.58D-09 701.81<br>
21 2 2 1.05827361 -0.21914675 -112.98179405 -0.00000000 -0.00000001 0.18D-08 0.36D-09 701.81<br> 21 3 3 1.07545234 -0.25504557 -112.96068167 -0.00000000 -0.00000003 0.80D-08 0.73D-09 701.81<br>
21 4 5 1.10566254 -0.17831957 -112.71175065 0.06935813 -0.06178035 0.17D-01 0.27D-02 701.81<br> 22 1 1 1.06407198 -0.24234217 -113.23057818 -0.00000000 -0.00000001 0.23D-08 0.58D-09 729.66<br>
22 2 2 1.05827336 -0.21914675 -112.98179405 -0.00000000 -0.00000001 0.17D-08 0.36D-09 729.66<br> 22 3 3 1.07545234 -0.25504557 -112.96068167 -0.00000000 -0.00000003 0.80D-08 0.73D-09 729.66<br>
22 4 5 1.08800420 -0.22309296 -112.75652403 -0.04477339 -0.01105246 0.35D-02 0.30D-03 729.66<br> 23 1 1 1.06407234 -0.24234217 -113.23057818 -0.00000000 -0.00000001 0.22D-08 0.54D-09 756.74<br>
23 2 2 1.05827352 -0.21914675 -112.98179405 -0.00000000 -0.00000001 0.16D-08 0.35D-09 756.74<br> 23 3 3 1.07545234 -0.25504557 -112.96068167 -0.00000000 -0.00000003 0.80D-08 0.73D-09 756.74<br>
23 4 4 1.10070626 -0.23284817 -112.76627924 -0.00975521 -0.01763470 0.49D-02 0.56D-03 756.74<br> 24 1 1 1.06407232 -0.24234217 -113.23057818 -0.00000000 -0.00000001 0.22D-08 0.54D-09 784.20<br>
24 2 2 1.05827354 -0.21914675 -112.98179405 -0.00000000 -0.00000001 0.16D-08 0.35D-09 784.20<br> 24 3 3 1.07545233 -0.25504557 -112.96068167 -0.00000000 -0.00000003 0.80D-08 0.73D-09 784.20<br>
24 4 4 1.10014046 -0.24418948 -112.77762056 -0.01134132 -0.00341946 0.95D-03 0.13D-03 784.20<br> 25 1 1 1.06407216 -0.24234217 -113.23057818 -0.00000000 -0.00000001 0.22D-08 0.55D-09 810.75<br>
25 2 2 1.05827344 -0.21914675 -112.98179405 -0.00000000 -0.00000001 0.16D-08 0.35D-09 810.75<br> 25 3 3 1.07545232 -0.25504557 -112.96068167 -0.00000000 -0.00000003 0.80D-08 0.73D-09 810.75<br>
25 4 4 1.09869237 -0.24836008 -112.78179116 -0.00417060 -0.00202701 0.51D-03 0.59D-04 810.75<br> 26 1 1 1.06407235 -0.24234218 -113.23057818 -0.00000000 -0.00000001 0.22D-08 0.55D-09 838.15<br>
26 2 2 1.05827354 -0.21914675 -112.98179405 -0.00000000 -0.00000001 0.16D-08 0.35D-09 838.15<br> 26 3 3 1.07545233 -0.25504557 -112.96068167 -0.00000000 -0.00000003 0.80D-08 0.73D-09 838.15<br>
26 4 5 1.06818866 -0.17362657 -112.70705765 0.07473351 -0.08562852 0.27D-01 0.21D-02 838.15<br> 27 1 1 1.06407236 -0.24234218 -113.23057818 -0.00000000 -0.00000001 0.22D-08 0.55D-09 865.52<br>
27 2 2 1.05827357 -0.21914675 -112.98179405 -0.00000000 -0.00000001 0.16D-08 0.35D-09 865.52<br> 27 3 3 1.07545233 -0.25504557 -112.96068167 -0.00000000 -0.00000003 0.80D-08 0.73D-09 865.52<br>
27 4 4 1.08304767 -0.22371992 -112.75715100 -0.05009334 -0.01205607 0.40D-02 0.49D-03 865.52<br> 28 1 1 1.06407236 -0.24234218 -113.23057818 0.00000000 -0.00000001 0.22D-08 0.55D-09 891.60<br>
28 2 2 1.05827356 -0.21914675 -112.98179405 -0.00000000 -0.00000001 0.16D-08 0.35D-09 891.60<br> 28 3 3 1.07545235 -0.25504557 -112.96068167 -0.00000000 -0.00000003 0.80D-08 0.73D-09 891.60<br>
28 4 4 1.08407598 -0.23360544 -112.76703652 -0.00988552 -0.00218849 0.70D-03 0.76D-04 891.60<br> 29 1 1 1.06407225 -0.24234218 -113.23057818 -0.00000000 -0.00000001 0.21D-08 0.56D-09 917.46<br>
29 2 2 1.05827362 -0.21914675 -112.98179405 -0.00000000 -0.00000001 0.16D-08 0.35D-09 917.46<br> 29 3 3 1.07545235 -0.25504557 -112.96068167 -0.00000000 -0.00000003 0.80D-08 0.73D-09 917.46<br>
29 4 4 1.08511000 -0.23521715 -112.76864823 -0.00161171 -0.00055040 0.20D-03 0.18D-04 917.46<br> 30 1 1 1.06407221 -0.24234218 -113.23057818 -0.00000000 -0.00000001 0.20D-08 0.57D-09 943.03<br>
30 2 2 1.05827370 -0.21914675 -112.98179405 -0.00000000 -0.00000001 0.15D-08 0.34D-09 943.03<br> 30 3 3 1.07545236 -0.25504557 -112.96068167 -0.00000000 -0.00000003 0.80D-08 0.73D-09 943.03<br>
30 4 5 1.03112821 -0.07590508 -112.60933616 0.15931207 -0.22377206 0.73D-01 0.11D-01 943.03<br><br> ?CI HAS NOT CONVERGED IN MAX ITERATIONS<br><br><br> =====================================<br>
Analysis of CPU times by interactions<br> =====================================<br><br> I S P<br><br> I 2.4%<br> S 0.5% 4.5%<br> P 3.5% 49.1% 34.6%<br><br> Initialization: 0.7%<br> Other: 4.7%<br>
<br> Total CPU: 943.0 seconds<br> =====================================<br><br><br><br> Wavefunction saved on 6100.2<br><br> Reference coefficients greater than 0.0500000<br> =============================================<br>
222002020 0.8256366 -0.2363010 -0.0000001 0.1958253<br> 22/\02020 0.3053603 0.7765006 -0.0000002 -0.3023465<br> 2220020/\ -0.0534146 0.0850149 0.5378074 0.3734801<br> 22200/\20 -0.0534149 0.0850146 -0.5378072 0.3857565<br>
2/2\02020 0.2514490 -0.2144368 0.0000003 -0.2949171<br> 22//020\\ -0.0005888 0.1412636 0.0107739 0.2730683<br> 22/\020/\ 0.0036130 0.1659723 0.2443285 0.2031424<br> 22/\0/\20 0.0036145 0.1659727 -0.2443272 0.1696417<br>
22//0\\20 -0.0005879 0.1412639 -0.0107731 0.2376915<br> 222000220 -0.0783112 -0.0039899 0.2094235 -0.1786467<br> 222002002 -0.0783114 -0.0039902 -0.2094233 -0.1730103<br> 22200/\/\ -0.0980320 0.0017931 0.0000003 -0.1838615<br>
2/2\0/\20 -0.0467840 -0.0466418 -0.1395368 0.1478365<br> 2/2\020/\ -0.0467836 -0.0466417 0.1395366 0.1350875<br> 22/\00220 -0.0357219 -0.1327236 0.0813455 -0.0473525<br> 22/\02002 -0.0357216 -0.1327235 -0.0813458 -0.0547201<br>
22/0\2020 -0.0784544 -0.1320538 0.0000001 -0.0938166<br> 22/\0/\/\ -0.0417536 -0.1134354 -0.0000003 0.0301409<br> 22/0\20/\ -0.0474336 -0.0002581 -0.1056629 -0.0679762<br> 22/0\/\20 -0.0474337 -0.0002581 0.1056627 -0.0639823<br>
22200//\\ -0.0259380 -0.0051897 -0.0000000 -0.0834979<br> 22/\0//\\ -0.0135803 -0.0721953 0.0000000 -0.0760201<br> 2/2\00220 -0.0181913 0.0288779 0.0750868 -0.0257894<br> 2/2\02002 -0.0181914 0.0288779 -0.0750868 -0.0224203<br>
220002220 -0.0702695 0.0262547 -0.0667616 0.0120313<br> 220002022 -0.0702691 0.0262546 0.0667622 0.0101830<br> 2/2\0/\/\ -0.0237422 0.0115273 0.0000002 -0.0686885<br> 2/20\2020 -0.0564937 0.0374027 0.0000002 -0.0662874<br>
2/0\02022 -0.0372180 -0.0077289 0.0368513 0.0554900<br> 2/0\02220 -0.0372181 -0.0077288 -0.0368511 0.0552561<br> /22\02020 0.0473313 -0.0514735 0.0000002 -0.0069322<br> 2200022/\ -0.0051212 -0.0061318 -0.0509658 -0.0435625<br>
22000/\22 -0.0051212 -0.0061317 0.0509658 -0.0447211<br> 220/\2020 -0.0012128 0.0366322 0.0000000 -0.0506013<br> 2/\002220 -0.0505915 0.0084593 -0.0464403 0.0231803<br> 2/\002022 -0.0505913 0.0084593 0.0464404 0.0220952<br>
<br> Coefficients of singly external configurations greater than 0.0500000<br> =====================================================================<br><br> 22\002020 8.1 -0.0001135 0.0022400 -0.0000006 -0.0796464<br>
<br> Energy contributions of internal configurations for state 2<br> ===========================================================<br><br> NUMBER NORM ECORR1 OCCUPATION<br><br> 165 0.00139801 -1.00432189 221102020 <br>
<br> Energy contributions of internal configurations for state 4<br> ===========================================================<br><br> NUMBER NORM ECORR1 OCCUPATION<br><br> 163 0.00403644 -1.03079087 212102020 <br>
165 0.00574851 -1.20430435 221102020 <br> 608 0.02409426 2.60590795 221101120 <br> 708 0.02414518 1.53635453 221102011 <br>
<br><br><br> RESULTS FOR STATE 1.1<br> =====================<br><br> Coefficient of reference function: C(0) = 0.96683527 (fixed) 0.96942552 (relaxed) 0.96807237 (rotated)<br><br> Energy contributions of configuration classes<br>
<br> CLASS SQ.NORM ECORR1 ECORR2<br> +++++++++++++++++++++++++++++++++++++++++++++++++++<br> Internals 0.00536538 -0.00000000 -0.00121544<br> Singles 0.03861660 -0.10517476 -0.10706218<br>
Pairs 0.02579938 -0.13716741 -0.13406455<br> Total 1.06978136 -0.24234218 -0.24234218<br> +++++++++++++++++++++++++++++++++++++++++++++++++++<br><br><br> Reference energy -112.98823601<br>
Nuclear energy 23.41339486<br> Kinetic energy 112.50078700<br> One electron energy -195.78932504<br> Two electron energy 59.14535199<br> Virial quotient -1.00648699<br>
Correlation energy -0.24234218<br> !MRCI STATE 1.1 Energy -113.230578184566<br> !MRCI STATE 1.1 Dipole moment 0.00000000 0.00000000 1.58870198<br> Dipole moment /Debye 0.00000000 0.00000000 4.03781317<br>
<br> Cluster corrected energies -113.24748915 (Davidson, fixed reference)<br> Cluster corrected energies -113.24610558 (Davidson, relaxed reference)<br> Cluster corrected energies -113.24682698 (Davidson, rotated reference)<br>
<br> Cluster corrected energies -113.24468618 (Pople, fixed reference)<br> Cluster corrected energies -113.24348757 (Pople, relaxed reference)<br> Cluster corrected energies -113.24411152 (Pople, rotated reference)<br>
<br><br><br> RESULTS FOR STATE 2.1<br> =====================<br><br> Coefficient of reference function: C(0) = 0.96663475 (fixed) 0.97207774 (relaxed) 0.96941359 (rotated)<br><br> Energy contributions of configuration classes<br>
<br> CLASS SQ.NORM ECORR1 ECORR2<br> +++++++++++++++++++++++++++++++++++++++++++++++++++<br> Internals 0.01129345 0.00000000 -0.00231252<br> Singles 0.03625445 -0.09508164 -0.09626640<br>
Pairs 0.02267736 -0.12406511 -0.12056783<br> Total 1.07022526 -0.21914675 -0.21914675<br> +++++++++++++++++++++++++++++++++++++++++++++++++++<br><br><br> Reference energy -112.76264730<br>
Nuclear energy 23.41339486<br> Kinetic energy 112.52978196<br> One electron energy -194.51273271<br> Two electron energy 58.11754379<br> Virial quotient -1.00401682<br>
Correlation energy -0.21914675<br> !MRCI STATE 2.1 Energy -112.981794052717<br> !MRCI STATE 2.1 Dipole moment 0.00000000 0.00000000 -1.06956213<br> Dipole moment /Debye 0.00000000 0.00000000 -2.71837771<br>
<br> Cluster corrected energies -112.99718369 (Davidson, fixed reference)<br> Cluster corrected energies -112.99456454 (Davidson, relaxed reference)<br> Cluster corrected energies -112.99584101 (Davidson, rotated reference)<br>
<br> Cluster corrected energies -112.99463630 (Pople, fixed reference)<br> Cluster corrected energies -112.99237443 (Pople, relaxed reference)<br> Cluster corrected energies -112.99347279 (Pople, rotated reference)<br>
<br><br><br> RESULTS FOR STATE 3.1<br> =====================<br><br> Coefficient of reference function: C(0) = 0.96235057 (fixed) 0.96428278 (relaxed) 0.96235051 (rotated)<br><br> Energy contributions of configuration classes<br>
<br> CLASS SQ.NORM ECORR1 ECORR2<br> +++++++++++++++++++++++++++++++++++++++++++++++++++<br> Internals 0.00401963 0.00000000 -0.00094945<br> Singles 0.04983197 -0.11896062 -0.12194400<br>
Pairs 0.02592368 -0.13608495 -0.13215212<br> Total 1.07977528 -0.25504557 -0.25504557<br> +++++++++++++++++++++++++++++++++++++++++++++++++++<br><br><br> Reference energy -112.70563610<br>
Nuclear energy 23.41339486<br> Kinetic energy 113.09515019<br> One electron energy -195.34231679<br> Two electron energy 58.96824026<br> Virial quotient -0.99881101<br>
Correlation energy -0.25504557<br> !MRCI STATE 3.1 Energy -112.960681672099<br> !MRCI STATE 3.1 Dipole moment 0.00000000 0.00000000 2.01054988<br> Dipole moment /Debye 0.00000000 0.00000000 5.10997337<br>
<br> Cluster corrected energies -112.98102800 (Davidson, fixed reference)<br> Cluster corrected energies -112.97992546 (Davidson, relaxed reference)<br> Cluster corrected energies -112.98102804 (Davidson, rotated reference)<br>
<br> Cluster corrected energies -112.97775785 (Pople, fixed reference)<br> Cluster corrected energies -112.97679063 (Pople, relaxed reference)<br> Cluster corrected energies -112.97775788 (Pople, rotated reference)<br>
<br><br><br> RESULTS FOR STATE 5.1<br> =====================<br><br> Coefficient of reference function: C(0) = 0.69354853 (fixed) 0.98479008 (relaxed) 0.69317183 (rotated)<br><br> Energy contributions of configuration classes<br>
<br> CLASS SQ.NORM ECORR1 ECORR2<br> +++++++++++++++++++++++++++++++++++++++++++++++++++<br> Internals 1.01620004 0.00000000 -0.03710258<br> Singles 0.05193520 -0.03014685 0.00210019<br>
Pairs 0.01082550 -0.04575818 -0.04090270<br> Total 2.07896074 -0.07590503 -0.07590508<br> +++++++++++++++++++++++++++++++++++++++++++++++++++<br><br><br> Reference energy -112.53343108<br>
Nuclear energy 23.41339486<br> Kinetic energy 113.09509698<br> One electron energy -195.13944749<br> Two electron energy 59.11671647<br> Virial quotient -0.99570485<br>
Correlation energy -0.07590508<br> !MRCI STATE 5.1 Energy -112.609336161926<br> !MRCI STATE 5.1 Dipole moment 0.00000000 0.00000000 0.91364984<br> Dipole moment /Debye 0.00000000 0.00000000 2.32211416<br>
<br> Cluster corrected energies -112.69123477 (Davidson, fixed reference)<br> Cluster corrected energies -112.61169895 (Davidson, relaxed reference)<br> Cluster corrected energies -112.69140633 (Davidson, rotated reference)<br>
<br> Cluster corrected energies -112.38332889 (Pople, fixed reference)<br> Cluster corrected energies -112.61126206 (Pople, relaxed reference)<br> Cluster corrected energies -112.38383524 (Pople, rotated reference)<br>
<br> !MRCI trans <2.1|DMZ|1.1> -0.953857715625 au = -2.424305692878 Debye<br><br> !MRCI trans <3.1|DMZ|1.1> 0.000003668763 au = 0.000009324454 Debye<br><br> !MRCI trans <3.1|DMZ|2.1> 0.000004789539 au = 0.000012172995 Debye<br>
<br> !MRCI trans <5.1|DMZ|1.1> 1.650676173326 au = 4.195325548602 Debye<br><br> !MRCI trans <5.1|DMZ|2.1> 0.141692083983 au = 0.360121766810 Debye<br><br> !MRCI trans <5.1|DMZ|3.1> -0.041037204509 au = -0.104299338237 Debye<br>
<br> ? Error<br> ? No convergence. This error exit can be avoided using the NOCHECK option<br> ? The problem occurs in cipro<br><br> ERROR EXIT<br> CURRENT STACK: CIPRO MAIN<br><br><br> **********************************************************************************************************************************<br>
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES<br> 1 21 6.68 500 610 700 900 950 970 1000 129 960 1100 <br> VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S <br>
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 <br> T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP <br>
1700(1)<br> OPER <br><br> 2 9 31.19 700 1000 2100 2140 6000 3140 6100 7000 7100 <br>
GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI MRCI <br><br> 5 6 0.72 4000 4001 4002 4004 4005 3600 <br>
FOP JOP 3EXT KOP(+) KOP(-) NEPP <br><br> 6 2 0.56 4000 4001 <br> MOs KOP <br>
<br> 7 44 39.35 3000 3100 4000 4001 4002 3800 3802 3700 3300 3200 <br> 3302 3600 4401 4201 4301 4101 4402 4202 4302 4102 <br>
4403 4203 4303 4103 4404 4204 4304 4104 4305 4105 <br> 4306 4106 4307 4107 4308 4108 4309 4109 4310 4110 <br>
4311 4111 4312 4112 <br><br> 8 68 65.66 5801 5802 5803 5804 5501 5401 5201 5601 5301 5101 <br> 5502 5402 5202 5602 5302 5102 5503 5403 5203 5603 <br>
5303 5103 5504 5404 5204 5604 5304 5104 10101 10102 <br> 10103 10104 5001 5002 5003 5004 5305 5105 10105 5306 <br>
5106 10106 5307 5107 10107 5308 5108 10108 5005 5006 <br> 5007 5008 5309 5109 10109 5310 5110 10110 5311 5111 <br>
10111 5312 5112 10112 5009 5010 5011 5012 <br><br> PROGRAMS * TOTAL FEHLER MULTI INT DATA DDR CI CI CI MULTI INT<br>
CPU TIMES * 9690.25 956.62 4.05 0.85 0.00 0.02 29.21 30.97 612.62 3.72 0.92<br> REAL TIME * 10479.96 SEC<br> DISK USED * 144.36 MB <br> **********************************************************************************************************************************<br>
</div>