[molpro-user] convergence of mcscf gradient calculation (fwd)
Rika Kobayashi
rxk900 at anusf.anu.edu.au
Mon Nov 28 23:22:35 GMT 2005
Query to the National Facility Help Desk (outputs attached).
-----------------------------------------------------------
We believed it was a problem to do with near-degeneracy effects
hence the comments below. His original question was:
"I'm trying to calculate the energy gradient and derivative coupling
for the first 4 states of the H3 system using the Molpro package.
i'm doing this calculation using MCSCF and the 6-311g** basis-set
(because for the gradient calculation i can't use contracted basis-
set in molpro)
however there are a few things that i don't understand....
the first one is that depending on my start guess i get different
results for the energies they differ by about 0.0001 hartrees
the second thing is that when i run the calculation with increasing
number of orbitals in the active space i find that the energies seem
to converge but the derivative and the derivative coupling don't."
Forwarded message:
> From: Oded Godsi <godsi at rsc.anu.edu.au>
> Subject: Re: convergence of mcscf gradient calculation
> Date: Tue, 29 Nov 2005 09:47:42 +1100
>
> The point is that although the energy converge pretty good as i
> increase the active space the gradients and the derivative coupling
> don't.
>
> i have this other program which calculate the potential energy
> surface and in a way i can tell if the derivatives i get are right...
> so for 9, 15 and 18 orbitals in the active space i get almost the
> right results while in all other size of active space i get rubbish.
> unfortunately for the reaction i'm interested in i have make quite a
> few calculation near the degeneracy geometry so is there a way to get
> around the problems of convergence around this area?
>
> thanks again
> oded
>
-------------- next part --------------
MPP nodes nproc
ac6 8
ga_uses_ma=false, calling ma_init with nominal heap. Any -G option will be ignored.
Primary working directories: /jobfs/s01/711453.ac-pbs
Secondary working directories: /jobfs/s01/711453.ac-pbs
blaslib=default
MPP tuning parameters: Latency= 1000 Microseconds, Broadcast speed= 20 MB/sec
default implementation of scratch files=sf
Including file /opt/molpro/molpro2002.6nf1/lib/molproi.rc
***,H3 4states
geomtyp=xyz
gprint,orbitals,civector
geomtyp=xyz
geometry={nosym;noorient;
3
a comment
H ,-0.2849114349501305E+00,-0.1060749401247220E+01, 0.1417178962199841E-07
H ,-0.7791314742919284E+00, 0.7763250865977057E+00, 0.1417178962199840E-07
H , 0.1064042909242054E+01, 0.2844243146495096E+00, 0.1417178962199840E-07
}
basis
default=6-311G**
end
!matrop
! read,wfn,orb,natural
! include wfn.dat
! save,wfn,3000.2,orbitals
multi
occ,17
pspace,1.0
wf,3,1,1
state,5
weight,1,1,1,1,0.1
start,3000.2
accuracy,gradient=1.0e-8,step=1.0e-4,energy=1.0e-8
noextra
maxiter, 40;
iterations;dont,internal,1,5;end;
iterations;uncouple,5,to,10;end;
orbitals,3001.2
average(1)=(energy(1)+energy(2))/2
hf
wf,3,1,1
orbitals,3013.2
multi
occ,17
pspace,1.0
wf,3,1,1
state,5
weight,1,1,1,1,0.1
start,3013.2
accuracy,gradient=1.0e-8,step=1.0e-4,energy=1.0e-8
noextra
maxiter, 40;
iterations;dont,internal,1,5;end;
iterations;uncouple,5,to,10;end;
orbitals,3002.2
average(2)=(energy(1)+energy(2))/2
show[6,e23.16], energy(1);
show[6,e23.16], energy(2);
show[6,e23.16], energy(3);
show[6,e23.16], energy(4);
show[6,e23.16], average(1);
show[6,e23.16], average(2);
IF(average(1).LT.average(2))THEN
text, doing if;
multi
occ,17
pspace,1.0
wf,3,1,1
state,5
weight,1,1,1,1,0.1
start,3001.2
accuracy,gradient=1.0e-8,step=1.0e-4,energy=1.0e-8
noextra
maxiter, 40;
iterations;dont,internal,1,5;end;
iterations;uncouple,5,to,10;end;
orbitals,3000.2
cpmcscf, grad,1.1,spin=0.5,accu=1.d-11,save=5101.1
cpmcscf, grad,2.1,spin=0.5,accu=1.d-11,save=5102.1
cpmcscf, grad,3.1,spin=0.5,accu=1.d-11,save=5103.1
cpmcscf, grad,4.1,spin=0.5,accu=1.d-11,save=5104.1
cpmcscf, dgrad,1.1,2.1, accu=1.d-11,save=5105.1
ELSE
text, doing else;
multi
occ,17
pspace,1.0
wf,3,1,1
state,5
weight,1,1,1,1,0.1
start,3002.2
accuracy,gradient=1.0e-8,step=1.0e-4,energy=1.0e-8
noextra
maxiter, 40;
iterations;dont,internal,1,5;end;
iterations;uncouple,5,to,10;end;
orbitals,3000.2
cpmcscf, grad,1.1,spin=0.5,accu=1.d-11,save=5101.1
cpmcscf, grad,2.1,spin=0.5,accu=1.d-11,save=5102.1
cpmcscf, grad,3.1,spin=0.5,accu=1.d-11,save=5103.1
cpmcscf, grad,4.1,spin=0.5,accu=1.d-11,save=5104.1
cpmcscf, dgrad,1.1,2.1, accu=1.d-11,save=5105.1
ENDIF
multi
occ,17
pspace,1.0
wf,3,1,1
state,5
weight,1,1,1,1,0.1
start,3000.2
accuracy,gradient=1.0e-8,step=1.0e-4,energy=1.0e-8
noextra
maxiter, 40;
iterations;dont,internal,1,5;end;
iterations;uncouple,5,to,10;end;
orbitals,3000.2
cpmcscf, nacm, 1.1,2.1, accu=1.d-11,save=5106.1
cpmcscf, nacm, 1.1,3.1, accu=1.d-11,save=5107.1
cpmcscf, nacm, 1.1,4.1, accu=1.d-11,save=5108.1
cpmcscf, nacm, 2.1,3.1, accu=1.d-11,save=5109.1
cpmcscf, nacm, 2.1,4.1, accu=1.d-11,save=5110.1
multi
occ,17
pspace,1.0
wf,3,1,1
state,5
weight,1,1,1,1,0.1
start,3000.2
accuracy,gradient=1.0e-8,step=1.0e-4,energy=1.0e-8
noextra
maxiter, 40;
iterations;dont,internal,1,5;end;
iterations;uncouple,5,to,10;end;
orbitals,3000.2
cpmcscf, nacm, 3.1,4.1, accu=1.d-11,save=5111.1
text, E1 value;
show[6,e23.16], energy(1);
text, E2 value;
show[6,e23.16], energy(2);
text, E3 value;
show[6,e23.16], energy(3);
text, E4 value;
show[6,e23.16], energy(4);
forces;samc,5101.1;
varsav;
text, E1 derivative;
show[6,e23.16], gradx;
show[6,e23.16], grady;
show[6,e23.16], gradz;
forces;samc,5102.1;
varsav;
text, E2 derivative;
show[6,e23.16], gradx;
show[6,e23.16], grady;
show[6,e23.16], gradz;
forces;samc,5103.1;
varsav;
text, E3 derivative;
show[6,e23.16], gradx;
show[6,e23.16], grady;
show[6,e23.16], gradz;
forces;samc,5104.1;
varsav;
text, E4 derivative;
show[6,e23.16], gradx;
show[6,e23.16], grady;
show[6,e23.16], gradz;
forces;samc,5105.1;
varsav;
text, difference derivative;
show[6,e23.16], gradx;
show[6,e23.16], grady;
show[6,e23.16], gradz;
forces;samc,5106.1;
varsav;
text, 1-2 derivative coupling;
show[6,e23.16], gradx;
show[6,e23.16], grady;
show[6,e23.16], gradz;
forces;samc,5107.1;
varsav;
text, 1-3 derivative coupling;
show[6,e23.16], gradx;
show[6,e23.16], grady;
show[6,e23.16], gradz;
forces;samc,5108.1;
varsav;
text, 1-4 derivative coupling;
show[6,e23.16], gradx;
show[6,e23.16], grady;
show[6,e23.16], gradz;
forces;samc,5109.1;
varsav;
text, 2-3 derivative coupling;
show[6,e23.16], gradx;
show[6,e23.16], grady;
show[6,e23.16], gradz;
forces;samc,5110.1;
varsav;
text, 2-4 derivative coupling;
show[6,e23.16], gradx;
show[6,e23.16], grady;
show[6,e23.16], gradz;
forces;samc,5111.1;
varsav;
text, 3-4 derivative coupling;
show[6,e23.16], gradx;
show[6,e23.16], grady;
show[6,e23.16], gradz;
matrop,
load,wfn,orb,3000.2
write,wfn,wfn.dat,new
~
Variables initialized (306), CPU time= 0.01 sec
Default parameters read. Elapsed time= 0.10 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University College Cardiff Consultants Limited, 2004
Version 2002.6 linked 25 Oct 2005 21:43:05
**********************************************************************************************************************************
LABEL * H3 4STATES
Linux-2.6.5-7.199-sn2/ac6(ia64) 64 bit mpp version DATE: 22-Nov-05 TIME: 11:58:47
**********************************************************************************************************************************
Installed patches: absoft_opt1 absoft_quad acml altix_reshape amd64_ifc_i8_blas4a ampr
blas_mkl_ia32 bug594 cardiff_doc cardiff_driver cidps_orthp ciexit
cioccsym citation compress config_pathscale configure_xeon corlsi
darwin_conf defbas_update dft_orbital_hi displace4 doc_module1 doc_module2
dplace enest_dummy erel_variables fujitsu-ssl2 fujitsu_conf ga_conflict2
hpux1131 ia64_efc81 ia64_static ia64root_check ifc_bug lapack_init
lapi_configure largefiles lsint merge_orbdom mkl60 mkl61
modelopt molden_orbital_normalization mpputil mxm_fujitsu mxmsu natorb
nec_parse opteron2 opteron6 opteron_conf opteron_parse2 orbdom_format
parse_i686_i4_compat parse_ia64 parse_x86_64_i4 patcher_printf pathf90 pbs_nodelist
pname_intsize posinp project_dav prop_qm pseudo_libmol2 readop_multipole_nps
riblcc_inout rpm_key scfocc scfocc2 sse2 sun_forte8
sx_updates uncompress updui_trap_overflow wrapper_makefile
**********************************************************************************************************************************
SETTING GEOMTYP = XYZ
SETTING GEOMTYP = XYZ
SETTING BASIS = 6-311G**
Variable memory set to 7272727 words, buffer space 230000 words
Using spherical harmonics
Library entry H S 6-311G selected for orbital group 1
Library entry H P 6-311G** selected for orbital group 1
1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Point group C1
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 H 1.00 -0.538404543 -2.004525711 0.000000000
2 H 1.00 -1.472344995 1.467041692 0.000000000
3 H 1.00 2.010749539 0.537484019 0.000000000
NUCLEAR CHARGE: 3
NUMBER OF PRIMITIVE AOS: 24
NUMBER OF SYMMETRY AOS: 24
NUMBER OF CONTRACTIONS: 18 ( 18A )
NUMBER OF CORE ORBITALS: 0 ( 0A )
NUMBER OF VALENCE ORBITALS: 3 ( 3A )
NUCLEAR REPULSION ENERGY 0.83333441
EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2
Eigenvalues of metric
1 0.837E-01 0.838E-01 0.113E+00 0.411E+00 0.412E+00 0.727E+00 0.937E+00 0.938E+00
Contracted 2-electron integrals neglected if value below 1.0D-11
AO integral compression algorithm 1 Integral accuracy 1.0D-11
2.097 MB (compressed) written to integral file ( 86.7%)
Node minimum: 0.262 MB, node maximum: 0.262 MB
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1848. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1848 RECORD LENGTH: 524288
Memory used in sort: 0.56 MW
SORT1 READ 20817. AND WROTE 1240. INTEGRALS IN 1 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.03 SEC
SORT2 READ 8781. AND WROTE 14706. INTEGRALS IN 8 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.01 SEC
Node minimum: 1764. Node maximum: 1914. integrals
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 2.98 600 500 700 960 900 950 970 1000 1100 1400
BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210 1080 1600 129 1650 1700
V H0 H01 AOSYM SMH P2S MOLCAS OPER
PROGRAMS * TOTAL INT
CPU TIMES * 0.23 0.08
REAL TIME * 1.01 SEC
DISK USED * 33.64 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) S.T. Elbert (1988)
Number of active orbitals: 17 ( 17 )
Number of external orbitals: 1 ( 1 )
State symmetry 1
Number of electrons: 3 Spin symmetry=Doublet Space symmetry=1
Number of states: 5
Number of CSFs: 1632 ( 2312 determinants, 2312 intermediate states)
Iteration controls:
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39
DIAGCI T F F F T T T T T T F F F F F F F F F F F F F F F F F F F F F F F F F F F F F
UNCOUPLE F F F F T T T T T T F F F F F F F F F F F F F F F F F F F F F F F F F F F F F
WERNER T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T
INTERNAL F T T T F T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T
Wavefunction dump at record 3001.2
Convergence thresholds 0.10E-07 (gradient) 0.10E-07 (energy) 0.10E-03 (step length)
Weight factors for state symmetry 1: 0.24390 0.24390 0.24390 0.24390 0.02439
Number of orbital rotations 17 ( 0 Core/Active 0 Core/Virtual 0 Active/Active 17 Active/Virtual)
Total number of variables = 11577
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 119 7 0 -1.37344143 -1.37361684 -0.00017541 0.00480173 0.00000006 0.00625268 0.55D+00 1.94
2 120 11 0 -1.37361930 -1.37362005 -0.00000075 0.00004148 0.00000000 0.00000057 0.69D-01 5.47
3 119 11 0 -1.37362005 -1.37362005 0.00000000 0.00000067 0.00000000 0.00000001 0.10D-03 8.95
4 100 10 0 -1.37362005 -1.37362005 0.00000000 0.00000000 0.00000000 0.00000000 0.11D-07 12.11
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.55D-13
First order spin density matrix for state 1.1 saved on record 3001.2 (density set 1)
First order charge density matrix for state 1.1 saved on record 3001.2 (density set 2)
First order spin density matrix for state 2.1 saved on record 3001.2 (density set 3)
First order charge density matrix for state 2.1 saved on record 3001.2 (density set 4)
First order spin density matrix for state 3.1 saved on record 3001.2 (density set 5)
First order charge density matrix for state 3.1 saved on record 3001.2 (density set 6)
First order spin density matrix for state 4.1 saved on record 3001.2 (density set 7)
First order charge density matrix for state 4.1 saved on record 3001.2 (density set 8)
First order spin density matrix for state 5.1 saved on record 3001.2 (density set 9)
First order charge density matrix for state 5.1 saved on record 3001.2 (density set10)
Results for state 1.1
---------------------
!MC STATE 1.1 ENERGY -1.51347234
Nuclear energy 0.83333441
Kinetic energy 1.45425319
One electron energy -3.17976237
Two electron energy 0.83295563
Virial ratio 2.04072135
!MC STATE 1.1 DIPOLE MOMENTS: -0.07071608 -0.07382932 0.00000000 a.u. -0.179731 -0.187643 0.000000 Debye
Results for state 2.1
---------------------
!MC STATE 2.1 ENERGY -1.51299929
Nuclear energy 0.83333441
Kinetic energy 1.45535765
One electron energy -3.17887854
Two electron energy 0.83254485
Virial ratio 2.03960651
!MC STATE 2.1 DIPOLE MOMENTS: 0.07079621 0.07328931 0.00000000 a.u. 0.179934 0.186271 0.000000 Debye
Results for state 3.1
---------------------
!MC STATE 3.1 ENERGY -1.24380040
Nuclear energy 0.83333441
Kinetic energy 1.28831192
One electron energy -3.02077063
Two electron energy 0.94363582
Virial ratio 1.96544974
!MC STATE 3.1 DIPOLE MOMENTS: -0.02417990 -1.53783220 0.00000000 a.u. -0.061455 -3.908524 0.000000 Debye
Results for state 4.1
---------------------
!MC STATE 4.1 ENERGY -1.24343263
Nuclear energy 0.83333441
Kinetic energy 1.28279780
One electron energy -3.02126957
Two electron energy 0.94450253
Virial ratio 1.96931303
!MC STATE 4.1 DIPOLE MOMENTS: -0.00126447 1.49241544 0.00000000 a.u. -0.003214 3.793093 0.000000 Debye
Results for state 5.1
---------------------
!MC STATE 5.1 ENERGY -1.18137545
Nuclear energy 0.83333441
Kinetic energy 1.29425863
One electron energy -2.96054104
Two electron energy 0.94583118
Virial ratio 1.91278160
!MC STATE 5.1 DIPOLE MOMENTS: 0.02120888 0.04036206 0.00000000 a.u. 0.053904 0.102583 0.000000 Debye
State-averaged charge density matrix saved on record 3001.2 (density set11)
State-averaged spin density matrix saved on record 3001.2 (density set12)
!MC EXPECT. VALUE <1.1|DMX|1.1> -0.07071608 A.U. -0.17973058 DEBYE
!MC MATR. ELEMENT <2.1|DMX|1.1> 0.07319968 A.U. 0.18604284 DEBYE
!MC EXPECT. VALUE <2.1|DMX|2.1> 0.07079621 A.U. 0.17993422 DEBYE
!MC MATR. ELEMENT <3.1|DMX|1.1> -0.25376945 A.U. -0.64497535 DEBYE
!MC MATR. ELEMENT <3.1|DMX|2.1> 0.61608707 A.U. 1.56583456 DEBYE
!MC EXPECT. VALUE <3.1|DMX|3.1> -0.02417990 A.U. -0.06145515 DEBYE
!MC MATR. ELEMENT <4.1|DMX|1.1> 0.62658197 A.U. 1.59250819 DEBYE
!MC MATR. ELEMENT <4.1|DMX|2.1> 0.25442499 A.U. 0.64664146 DEBYE
!MC MATR. ELEMENT <4.1|DMX|3.1> 1.56834481 A.U. 3.98607381 DEBYE
!MC EXPECT. VALUE <4.1|DMX|4.1> -0.00126447 A.U. -0.00321375 DEBYE
!MC MATR. ELEMENT <5.1|DMX|1.1> 0.42280169 A.U. 1.07458431 DEBYE
!MC MATR. ELEMENT <5.1|DMX|2.1> -0.00589529 A.U. -0.01498336 DEBYE
!MC MATR. ELEMENT <5.1|DMX|3.1> 1.91363334 A.U. 4.86365222 DEBYE
!MC MATR. ELEMENT <5.1|DMX|4.1> -0.78511589 A.U. -1.99543484 DEBYE
!MC EXPECT. VALUE <5.1|DMX|5.1> 0.02120888 A.U. 0.05390406 DEBYE
!MC EXPECT. VALUE <1.1|DMY|1.1> -0.07382932 A.U. -0.18764312 DEBYE
!MC MATR. ELEMENT <2.1|DMY|1.1> -0.07067461 A.U. -0.17962517 DEBYE
!MC EXPECT. VALUE <2.1|DMY|2.1> 0.07328931 A.U. 0.18627064 DEBYE
!MC MATR. ELEMENT <3.1|DMY|1.1> -0.62111675 A.U. -1.57861790 DEBYE
!MC MATR. ELEMENT <3.1|DMY|2.1> -0.25176485 A.U. -0.63988050 DEBYE
!MC EXPECT. VALUE <3.1|DMY|3.1> -1.53783220 A.U. -3.90852357 DEBYE
!MC MATR. ELEMENT <4.1|DMY|1.1> -0.25580593 A.U. -0.65015125 DEBYE
!MC MATR. ELEMENT <4.1|DMY|2.1> 0.61170095 A.U. 1.55468691 DEBYE
!MC MATR. ELEMENT <4.1|DMY|3.1> -0.02497705 A.U. -0.06348117 DEBYE
!MC EXPECT. VALUE <4.1|DMY|4.1> 1.49241544 A.U. 3.79309324 DEBYE
!MC MATR. ELEMENT <5.1|DMY|1.1> -0.00192677 A.U. -0.00489703 DEBYE
!MC MATR. ELEMENT <5.1|DMY|2.1> -0.43625834 A.U. -1.10878547 DEBYE
!MC MATR. ELEMENT <5.1|DMY|3.1> -0.78688711 A.U. -1.99993655 DEBYE
!MC MATR. ELEMENT <5.1|DMY|4.1> -1.94868682 A.U. -4.95274344 DEBYE
!MC EXPECT. VALUE <5.1|DMY|5.1> 0.04036206 A.U. 0.10258340 DEBYE
NATURAL ORBITALS
----------------
Orb Occ Energy Coefficients
1 1s 1 1s 1 1s 1 2px 1 2py 1 2pz 2 1s 2 1s 2 1s 2 2px
2 2py 2 2pz 3 1s 3 1s 3 1s 3 2px 3 2py 3 2pz
1.1 1.39666 -0.368862 0.114534 0.231586 0.183372 0.004455 0.016698 0.000000 0.114906 0.231816 0.184571 0.012193
-0.012232 0.000000 0.114879 0.231632 0.185025 -0.016651 -0.004481 0.000000
2.1 0.78164 -0.121235 -0.027354 -0.053774 -0.076374 0.016906 -0.004554 0.000000 -0.151230 -0.296229 -0.425436 0.007628
0.007778 0.000000 0.178419 0.349069 0.502919 0.001552 -0.006354 0.000000
3.1 0.77268 -0.120064 0.190537 0.373615 0.536715 0.002391 -0.000721 0.000000 -0.118713 -0.232128 -0.335943 -0.009733
-0.009743 0.000000 -0.071353 -0.139400 -0.202081 0.004228 -0.015662 0.000000
4.1 0.01543 0.555151 -0.187108 -0.571689 0.492612 0.030258 0.102261 0.000000 -0.205346 -0.679917 0.668713 0.082029
-0.069839 0.000000 -0.217780 -0.731099 0.755903 -0.105140 -0.022176 0.000000
5.1 0.01392 0.445810 -0.010642 -0.044715 0.091632 0.080218 -0.024948 0.000000 0.207233 0.841631 -1.436144 0.027333
0.024773 0.000000 -0.181284 -0.744720 1.294636 0.019236 -0.043470 0.000000
6.1 0.01385 0.450404 -0.255939 -0.954363 1.620669 -0.004096 0.005736 0.000000 0.079286 0.343698 -0.637205 -0.043870
-0.062977 0.000000 0.104921 0.448056 -0.815936 0.004521 -0.071300 0.000000
7.1 0.00135 1.167043 -0.070744 0.290572 -0.276229 0.128050 0.533858 0.000000 -0.079148 0.292950 -0.266434 0.353865
-0.397372 0.000000 -0.078788 0.287439 -0.255647 -0.494078 -0.149569 0.000000
8.1 0.00122 1.405391 -0.001312 -0.019848 0.049320 0.616418 -0.248629 0.000000 -0.000210 -0.081163 0.172040 0.127445
0.533631 0.000000 -0.003646 0.127415 -0.246316 -0.351994 -0.295212 0.000000
9.1 0.00121 1.407706 -0.001813 -0.108500 0.231605 -0.252792 -0.331489 0.000000 -0.001978 0.094911 -0.181026 0.564203
0.133551 0.000000 -0.001661 0.044992 -0.080342 -0.300734 0.595242 0.000000
10.1 0.00043 1.470750 0.000000 0.000000 0.000000 0.000000 0.000000 0.552359 0.000000 0.000000 0.000000 0.000000
0.000000 0.578436 0.000000 0.000000 0.000000 0.000000 0.000000 0.587422
11.1 0.00034 1.555491 0.000000 0.000000 0.000000 0.000000 0.000000 -0.116804 0.000000 0.000000 0.000000 0.000000
0.000000 -0.653059 0.000000 0.000000 0.000000 0.000000 0.000000 0.753366
12.1 0.00034 1.555061 0.000000 0.000000 0.000000 0.000000 0.000000 0.825455 0.000000 0.000000 0.000000 0.000000
0.000000 -0.488921 0.000000 0.000000 0.000000 0.000000 0.000000 -0.295793
13.1 0.00034 1.666150 -0.000405 -0.000330 0.001576 0.565594 -0.147963 0.000000 0.001370 0.001126 -0.005928 -0.427281
-0.410604 0.000000 -0.000949 -0.000812 0.004356 -0.162516 0.572902 0.000000
14.1 0.00023 1.809736 -0.003978 -0.013840 0.047431 0.460892 -0.044811 0.000000 0.013421 -0.166476 0.405485 0.605832
-0.244821 0.000000 -0.016135 0.188881 -0.456572 0.700571 0.007066 0.000000
15.1 0.00023 1.817346 -0.032600 -0.138010 0.464143 0.143152 0.726227 0.000000 -0.012988 0.124337 -0.292629 -0.051320
0.570629 0.000000 -0.009053 0.086899 -0.202578 0.191250 0.471480 0.000000
16.1 0.00007 2.436505 0.002936 -0.021155 -0.136308 0.032302 0.117138 0.000000 1.015639 -1.400311 0.672683 0.078316
-0.051615 0.000000 1.090881 -1.502595 0.732426 -0.091230 -0.006466 0.000000
17.1 0.00006 2.599915 0.000144 0.000163 0.005023 0.035305 -0.014701 0.000000 -1.134375 1.547643 -0.906409 0.027302
-0.003565 0.000000 1.062223 -1.448220 0.858323 0.031582 -0.010222 0.000000
Natural orbital dump (state averaged) at molpro section 3001.2 (Orbital set 2)
CI vector
---------
2+000000000000000 0.8263105 0.0912130 0.4843704 0.1324676 0.0018087
20+00000000000000 -0.0914463 0.8258188 0.1329891 -0.4844046 -0.0048592
+0200000000000000 -0.1600992 0.2689577 0.0896074 0.5517582 0.6824820
+2000000000000000 0.1613156 -0.2701695 -0.0918178 -0.5681860 0.6674536
++-00000000000000 -0.2701716 -0.1610920 0.5604619 -0.0903983 -0.0003302
+-+00000000000000 0.2693145 0.1608044 -0.5601009 0.0902659 0.0003731
02+00000000000000 0.0339041 -0.3075677 0.0506647 -0.1857457 -0.0037342
0+200000000000000 -0.3060819 -0.0339413 0.1846711 0.0508245 0.0020187
200+0000000000000 -0.0025135 0.0039152 0.0028077 0.0170084 -0.1849757
2000+000000000000 -0.0346847 -0.0114989 0.1380004 0.0077003 0.0055349
20000+00000000000 0.0112019 -0.0338121 0.0080027 -0.1353195 -0.0136932
++0-0000000000000 0.0080130 0.0010845 -0.1164083 -0.0323170 0.0039919
+0+-0000000000000 -0.0014844 0.0152417 -0.0298419 0.1104255 -0.0071554
+0+00-00000000000 0.0107788 -0.0309509 -0.0050519 0.0517160 0.1081386
++00-000000000000 -0.0110114 0.0318161 0.0050126 -0.0418036 0.1071805
+-0+0000000000000 0.0215107 0.0021220 0.0847524 0.0235259 -0.0011919
+0-+0000000000000 -0.0017023 0.0130411 0.0224699 -0.0830978 0.0012895
-+00+000000000000 -0.0016899 0.0070467 -0.0018322 0.0237455 -0.0655745
-0+00+00000000000 0.0026470 -0.0094809 0.0019072 -0.0244695 -0.0648483
0200+000000000000 -0.0170500 0.0033505 -0.0577424 -0.0066320 0.0023984
+0000200000000000 -0.0011096 0.0064738 0.0075708 -0.0336403 -0.0562741
00200+00000000000 -0.0027463 -0.0186970 -0.0065563 0.0561184 0.0153976
+0002000000000000 0.0002113 -0.0050335 -0.0087933 0.0269964 -0.0547458
TOTAL ENERGIES -1.51347234 -1.51299929 -1.24380040
-1.24343263 -1.18137545
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 3.59 600 500 700 960 900 950 970 1000 1100 1400
BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210 1080 1600 129 1650 1700 1380
V H0 H01 AOSYM SMH P2S MOLCAS OPER JKOP
2 3 0.28 700 1000 3001
GEOM BASIS MCSCF
PROGRAMS * TOTAL MULTI INT
CPU TIMES * 14.96 14.72 0.08
REAL TIME * 16.07 SEC
DISK USED * 33.64 MB
SF USED * 7.24 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
SETTING AVERAGE(1) = -1.51323581 HARTREE
1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner
NUMBER OF ELECTRONS: 2+ 1- SPACE SYMMETRY=1 SPIN SYMMETRY=Doublet
CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-07 (Energy)
MAX. NUMBER OF ITERATIONS: 60
INTERPOLATION TYPE: DIIS
INTERPOLATION STEPS: 2 (START) 1 (STEP)
LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN)
Molecular orbitals read from record 3001.2 Type=MCSCF/NATURAL (state averaged)
Molecular orbital dump at record 3013.2
ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS
1 0.000D+00 0.000D+00 -1.39134914 2.045189 -0.530565 -0.872302 0.000000 0
2 0.000D+00 0.852D-02 -1.40210551 1.998230 -0.251156 -0.581218 0.000000 1
3 0.640D-02 0.313D-02 -1.40549294 1.981376 -0.209208 -0.399925 0.000000 2
4 0.428D-02 0.183D-02 -1.40902655 1.969735 -0.189228 -0.313798 0.000000 3
5 0.459D-02 0.188D-02 -1.40675474 1.975536 -0.177231 -0.346800 0.000000 4
6 0.287D-02 0.176D-02 -1.40428240 1.979003 0.156562 -0.419721 0.000000 5
7 0.235D-01 0.284D-02 -1.40166745 1.987532 0.016040 -0.418365 0.000000 6
8 0.771D-02 0.116D-02 -1.40194605 1.988973 -0.166259 -0.355559 0.000000 7
9 0.852D-02 0.769D-03 -1.40149899 1.988844 -0.063316 -0.386064 0.000000 8
10 0.557D-02 0.388D-03 -1.40145671 1.989274 -0.083274 -0.379263 0.000000 9
11 0.894D-03 0.187D-03 -1.40144527 1.989544 -0.100444 -0.371268 0.000000 9
12 0.819D-03 0.176D-04 -1.40144526 1.989557 -0.099508 -0.370759 0.000000 9
13 0.498D-04 0.275D-05 -1.40144527 1.989570 -0.100010 -0.370465 0.000000 9
14 0.291D-04 0.512D-05 -1.40144526 1.989565 -0.099479 -0.370643 0.000000 7
15 0.250D-04 0.258D-06 -1.40144526 1.989565 -0.099486 -0.370626 0.000000 7
16 0.905D-06 0.776D-07 -1.40144526 1.989565 -0.099485 -0.370625 0.000000 0
Final alpha occupancy: 2
Final beta occupancy: 1
!RHF STATE 1.1 ENERGY -1.40144526
Nuclear energy 0.83333441
One-electron energy -3.22956226
Two-electron energy 0.99478260
Virial quotient -1.21312157
!RHF STATE 1.1 DIPOLE MOMENTS: -0.09948509 -0.37062472 0.00000000
ELECTRON ORBITALS
=================
Orb Occ Energy Couls-En Coefficients
1 1s 1 1s 1 1s 1 2px 1 2py 1 2pz 2 1s 2 1s 2 1s 2 2px
2 2py 2 2pz 3 1s 3 1s 3 1s 3 2px 3 2py 3 2pz
1.1 2 -0.4474 -1.5870 0.123552 0.251069 0.252644 0.004458 0.016568 0.000000 0.095192 0.190022 0.180139 0.008089
-0.013133 0.000000 0.095509 0.190585 0.181657 -0.013553 -0.007340 0.000000
2.1 + -0.3453 -1.2956 0.000114 0.000170 0.001100 0.015389 -0.004171 0.000000 -0.161110 -0.326585 -0.476212 0.007129
0.001921 0.000000 0.160445 0.324955 0.475315 0.005184 -0.005207 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 3.59 600 500 700 960 900 950 970 1000 1100 1400
BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210 1080 1600 129 1650 1700 1380
V H0 H01 AOSYM SMH P2S MOLCAS OPER JKOP
2 4 0.31 700 1000 3001 3013
GEOM BASIS MCSCF RHF
PROGRAMS * TOTAL HF-SCF MULTI INT
CPU TIMES * 14.99 0.02 14.72 0.08
REAL TIME * 16.11 SEC
DISK USED * 67.10 MB
SF USED * 7.24 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) S.T. Elbert (1988)
Number of active orbitals: 17 ( 17 )
Number of external orbitals: 1 ( 1 )
State symmetry 1
Number of electrons: 3 Spin symmetry=Doublet Space symmetry=1
Number of states: 5
Number of CSFs: 1632 ( 2312 determinants, 2312 intermediate states)
Iteration controls:
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39
DIAGCI T F F F T T T T T T F F F F F F F F F F F F F F F F F F F F F F F F F F F F F
UNCOUPLE F F F F T T T T T T F F F F F F F F F F F F F F F F F F F F F F F F F F F F F
WERNER T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T
INTERNAL F T T T F T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T
Molecular orbitals read from record 3013.2 Type=RHF/CANONICAL (state 1.1)
Wavefunction dump at record 3002.2
Convergence thresholds 0.10E-07 (gradient) 0.10E-07 (energy) 0.10E-03 (step length)
Weight factors for state symmetry 1: 0.24390 0.24390 0.24390 0.24390 0.02439
Number of orbital rotations 17 ( 0 Core/Active 0 Core/Virtual 0 Active/Active 17 Active/Virtual)
Total number of variables = 11577
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 100 7 0 -1.37309183 -1.37295158 0.00014025 0.01037527 0.00000024 0.02198797 0.19D+00 1.92
2 170 11 0 -1.37358152 -1.37361571 -0.00003419 0.00066006 0.00000000 0.00006219 0.59D+00 5.44
3 120 11 0 -1.37361881 -1.37361931 -0.00000050 0.00004467 0.00000000 0.00000022 0.57D-01 8.96
4 120 11 0 -1.37361932 -1.37361932 0.00000000 0.00000045 0.00000000 0.00000001 0.65D-04 12.43
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.95D-12
First order spin density matrix for state 1.1 saved on record 3002.2 (density set 1)
First order charge density matrix for state 1.1 saved on record 3002.2 (density set 2)
First order spin density matrix for state 2.1 saved on record 3002.2 (density set 3)
First order charge density matrix for state 2.1 saved on record 3002.2 (density set 4)
First order spin density matrix for state 3.1 saved on record 3002.2 (density set 5)
First order charge density matrix for state 3.1 saved on record 3002.2 (density set 6)
First order spin density matrix for state 4.1 saved on record 3002.2 (density set 7)
First order charge density matrix for state 4.1 saved on record 3002.2 (density set 8)
First order spin density matrix for state 5.1 saved on record 3002.2 (density set 9)
First order charge density matrix for state 5.1 saved on record 3002.2 (density set10)
Results for state 1.1
---------------------
!MC STATE 1.1 ENERGY -1.51346446
Nuclear energy 0.83333441
Kinetic energy 1.45428099
One electron energy -3.17973781
Two electron energy 0.83293894
Virial ratio 2.04069604
!MC STATE 1.1 DIPOLE MOMENTS: -0.07510292 -0.06816565 0.00000000 a.u. -0.190880 -0.173248 0.000000 Debye
Results for state 2.1
---------------------
!MC STATE 2.1 ENERGY -1.51300741
Nuclear energy 0.83333441
Kinetic energy 1.45534753
One electron energy -3.17890334
Two electron energy 0.83256152
Virial ratio 2.03961932
!MC STATE 2.1 DIPOLE MOMENTS: 0.07480005 0.06907936 0.00000000 a.u. 0.190110 0.175571 0.000000 Debye
Results for state 3.1
---------------------
!MC STATE 3.1 ENERGY -1.24389479
Nuclear energy 0.83333441
Kinetic energy 1.28794317
One electron energy -3.02114922
Two electron energy 0.94392002
Virial ratio 1.96579944
!MC STATE 3.1 DIPOLE MOMENTS: -0.67995931 1.37178346 0.00000000 a.u. -1.728171 3.486497 0.000000 Debye
Results for state 4.1
---------------------
!MC STATE 4.1 ENERGY -1.24333443
Nuclear energy 0.83333441
Kinetic energy 1.28314502
One electron energy -3.02088946
Two electron energy 0.94422062
Virial ratio 1.96897421
!MC STATE 4.1 DIPOLE MOMENTS: 0.64198329 -1.36998311 0.00000000 a.u. 1.631652 -3.481922 0.000000 Debye
Results for state 5.1
---------------------
!MC STATE 5.1 ENERGY -1.18138088
Nuclear energy 0.83333441
Kinetic energy 1.29429157
One electron energy -2.96053379
Two electron energy 0.94581851
Virial ratio 1.91276255
!MC STATE 5.1 DIPOLE MOMENTS: 0.03323280 -0.00494812 0.00000000 a.u. 0.084464 -0.012576 0.000000 Debye
State-averaged charge density matrix saved on record 3002.2 (density set11)
State-averaged spin density matrix saved on record 3002.2 (density set12)
!MC EXPECT. VALUE <1.1|DMX|1.1> -0.07510292 A.U. -0.19088009 DEBYE
!MC MATR. ELEMENT <2.1|DMX|1.1> 0.06929266 A.U. 0.17611283 DEBYE
!MC EXPECT. VALUE <2.1|DMX|2.1> 0.07480005 A.U. 0.19011032 DEBYE
!MC MATR. ELEMENT <3.1|DMX|1.1> 0.66066737 A.U. 1.67913898 DEBYE
!MC MATR. ELEMENT <3.1|DMX|2.1> 0.12668391 A.U. 0.32197730 DEBYE
!MC EXPECT. VALUE <3.1|DMX|3.1> -0.67995931 A.U. -1.72817098 DEBYE
!MC MATR. ELEMENT <4.1|DMX|1.1> -0.12927631 A.U. -0.32856608 DEBYE
!MC MATR. ELEMENT <4.1|DMX|2.1> 0.65448530 A.U. 1.66342674 DEBYE
!MC MATR. ELEMENT <4.1|DMX|3.1> 1.40878470 A.U. 3.58053903 DEBYE
!MC EXPECT. VALUE <4.1|DMX|4.1> 0.64198329 A.U. 1.63165189 DEBYE
!MC MATR. ELEMENT <5.1|DMX|1.1> 0.42625004 A.U. 1.08334859 DEBYE
!MC MATR. ELEMENT <5.1|DMX|2.1> 0.01335641 A.U. 0.03394639 DEBYE
!MC MATR. ELEMENT <5.1|DMX|3.1> -1.19170813 A.U. -3.02882155 DEBYE
!MC MATR. ELEMENT <5.1|DMX|4.1> 1.70330668 A.U. 4.32909018 DEBYE
!MC EXPECT. VALUE <5.1|DMX|5.1> 0.03323280 A.U. 0.08446382 DEBYE
!MC EXPECT. VALUE <1.1|DMY|1.1> -0.06816565 A.U. -0.17324846 DEBYE
!MC MATR. ELEMENT <2.1|DMY|1.1> -0.07511773 A.U. -0.19091772 DEBYE
!MC EXPECT. VALUE <2.1|DMY|2.1> 0.06907936 A.U. 0.17557073 DEBYE
!MC MATR. ELEMENT <3.1|DMY|1.1> -0.12874319 A.U. -0.32721112 DEBYE
!MC MATR. ELEMENT <3.1|DMY|2.1> 0.65448386 A.U. 1.66342310 DEBYE
!MC EXPECT. VALUE <3.1|DMY|3.1> 1.37178346 A.U. 3.48649741 DEBYE
!MC MATR. ELEMENT <4.1|DMY|1.1> -0.65811145 A.U. -1.67264289 DEBYE
!MC MATR. ELEMENT <4.1|DMY|2.1> -0.12022458 A.U. -0.30556038 DEBYE
!MC MATR. ELEMENT <4.1|DMY|3.1> 0.67435403 A.U. 1.71392471 DEBYE
!MC EXPECT. VALUE <4.1|DMY|4.1> -1.36998311 A.U. -3.48192167 DEBYE
!MC MATR. ELEMENT <5.1|DMY|1.1> 0.00529395 A.U. 0.01345499 DEBYE
!MC MATR. ELEMENT <5.1|DMY|2.1> -0.43272297 A.U. -1.09980005 DEBYE
!MC MATR. ELEMENT <5.1|DMY|3.1> -1.69996025 A.U. -4.32058498 DEBYE
!MC MATR. ELEMENT <5.1|DMY|4.1> -1.21859725 A.U. -3.09716241 DEBYE
!MC EXPECT. VALUE <5.1|DMY|5.1> -0.00494812 A.U. -0.01257605 DEBYE
NATURAL ORBITALS
----------------
Orb Occ Energy Coefficients
1 1s 1 1s 1 1s 1 2px 1 2py 1 2pz 2 1s 2 1s 2 1s 2 2px
2 2py 2 2pz 3 1s 3 1s 3 1s 3 2px 3 2py 3 2pz
1.1 1.39666 -0.368862 0.114927 0.231988 0.184103 0.004459 0.016715 0.000000 0.114515 0.231416 0.183848 0.012181
-0.012220 0.000000 0.114877 0.231629 0.185018 -0.016651 -0.004481 0.000000
2.1 0.78045 -0.121099 -0.110804 -0.217207 -0.311574 0.013937 -0.003764 0.000000 -0.080897 -0.158768 -0.226714 0.011263
0.011362 0.000000 0.191397 0.374381 0.539886 -0.000543 0.001479 0.000000
3.1 0.77387 -0.120199 0.157246 0.307926 0.443687 0.009769 -0.002625 0.000000 -0.174545 -0.341912 -0.492361 -0.005191
-0.005242 0.000000 0.017110 0.033557 0.047789 0.004458 -0.016841 0.000000
4.1 0.01543 0.555855 0.193501 0.630571 -0.583610 -0.033601 -0.102545 0.000000 0.200209 0.621497 -0.577907 -0.079412
0.071483 0.000000 0.218441 0.733276 -0.758793 0.103788 0.028191 0.000000
5.1 0.01392 0.446097 -0.214816 -0.866288 1.462124 -0.034529 0.011538 0.000000 0.004485 0.027310 -0.079566 -0.053988
-0.064528 0.000000 0.172819 0.716840 -1.264999 0.001294 -0.048802 0.000000
6.1 0.01387 0.449401 -0.088921 -0.373584 0.663162 0.071470 -0.026993 0.000000 0.245793 0.924005 -1.592146 0.005096
0.003265 0.000000 -0.117117 -0.488170 0.858621 0.026073 -0.065417 0.000000
7.1 0.00135 1.166947 -0.079422 0.297650 -0.275606 0.121550 0.530184 0.000000 -0.070509 0.286144 -0.267391 0.361151
-0.398247 0.000000 -0.078774 0.287416 -0.255550 -0.496451 -0.139995 0.000000
8.1 0.00122 1.405418 -0.001202 -0.024848 0.060791 0.602715 -0.265094 0.000000 -0.001148 -0.073644 0.160232 0.159817
0.537640 0.000000 -0.003726 0.130876 -0.251597 -0.369886 -0.262409 0.000000
9.1 0.00121 1.407774 -0.000711 -0.112913 0.233651 -0.288448 -0.325142 0.000000 -0.000886 0.093631 -0.185253 0.550798
0.109242 0.000000 -0.001714 0.033851 -0.062285 -0.274646 0.612467 0.000000
10.1 0.00043 1.470703 0.000000 0.000000 0.000000 0.000000 0.000000 0.570062 0.000000 0.000000 0.000000 0.000000
0.000000 0.560770 0.000000 0.000000 0.000000 0.000000 0.000000 0.587632
11.1 0.00034 1.555386 0.000000 0.000000 0.000000 0.000000 0.000000 -0.485324 0.000000 0.000000 0.000000 0.000000
0.000000 -0.350288 0.000000 0.000000 0.000000 0.000000 0.000000 0.805896
12.1 0.00034 1.555214 0.000000 0.000000 0.000000 0.000000 0.000000 0.663032 0.000000 0.000000 0.000000 0.000000
0.000000 -0.750303 0.000000 0.000000 0.000000 0.000000 0.000000 0.073061
13.1 0.00034 1.666139 -0.000941 -0.000743 0.004189 0.571425 -0.144376 0.000000 0.000822 0.000674 -0.003197 -0.420418
-0.411031 0.000000 0.000086 0.000099 -0.000999 -0.152669 0.575503 0.000000
14.1 0.00023 1.810486 0.011582 -0.142334 0.348220 0.444132 0.414135 0.000000 -0.010193 -0.037805 0.128241 0.452324
0.162606 0.000000 -0.017892 0.201666 -0.485629 0.670524 0.288394 0.000000
15.1 0.00023 1.816554 -0.014444 0.151021 -0.359677 0.167993 -0.603272 0.000000 -0.030952 -0.134036 0.448174 0.412166
-0.596377 0.000000 -0.004138 0.050264 -0.116992 0.285931 -0.367727 0.000000
16.1 0.00007 2.436574 0.976982 -1.347663 0.642413 0.043416 0.085628 0.000000 0.003330 -0.021551 -0.136395 0.085908
-0.083401 0.000000 1.125660 -1.549799 0.760457 -0.082251 -0.039421 0.000000
17.1 0.00006 2.599725 -1.167838 1.594023 -0.928684 0.021312 0.014708 0.000000 0.000231 0.000382 0.009936 0.019282
0.033339 0.000000 1.025302 -1.397625 0.833672 0.025695 0.026890 0.000000
Natural orbital dump (state averaged) at molpro section 3002.2 (Orbital set 2)
CI vector
---------
2+000000000000000 0.7864902 0.2692532 -0.4139801 -0.2841514 0.0033209
20+00000000000000 0.2698452 -0.7858568 0.2853576 -0.4134644 0.0019691
+0200000000000000 -0.3125577 -0.0189122 -0.3617827 -0.4295358 0.6804364
+2000000000000000 0.3137840 0.0201714 0.3686251 0.4395688 0.6695358
++-00000000000000 -0.0187109 0.3139033 0.4341854 -0.3651560 0.0009275
+-+00000000000000 0.0191561 -0.3132833 -0.4340858 0.3648159 -0.0010137
02+00000000000000 -0.1000295 0.2926253 0.1085566 -0.1588081 0.0000787
0+200000000000000 -0.2913878 -0.1002073 -0.1575888 -0.1091886 0.0032639
200+0000000000000 0.0034859 0.0005766 0.0083119 0.0098996 0.1851659
2000+000000000000 0.0243652 0.0270728 0.1375784 0.0127053 -0.0126999
20000+00000000000 -0.0266582 0.0239841 0.0132353 -0.1354188 0.0034242
++0-0000000000000 -0.0083132 -0.0033965 -0.0985219 -0.0690627 -0.0064985
+0+00-00000000000 0.0302757 -0.0141521 -0.0048217 -0.0448654 0.0968399
++00-000000000000 0.0308050 -0.0143754 -0.0021888 -0.0372949 -0.0956875
+0+-0000000000000 -0.0041917 0.0138319 0.0645290 -0.0955647 0.0000159
+-0+0000000000000 -0.0197382 -0.0060627 0.0719678 0.0505426 0.0017085
+0-+0000000000000 -0.0052471 0.0132223 -0.0483450 0.0717000 -0.0010964
-+00+000000000000 0.0050885 -0.0036835 0.0031433 0.0221016 0.0584918
-0+00+00000000000 0.0070245 -0.0043078 0.0035215 0.0228512 -0.0581708
+0000200000000000 -0.0035869 0.0046450 -0.0092304 0.0300082 -0.0561393
0200+000000000000 0.0173180 -0.0075241 -0.0548935 -0.0119522 -0.0086050
+0002000000000000 0.0022873 -0.0047078 0.0125134 -0.0259393 -0.0548531
00200+00000000000 0.0064828 0.0184003 -0.0118199 0.0537793 -0.0103525
++000-00000000000 -0.0146995 -0.0304231 0.0375137 -0.0109753 0.0534957
+0+0-000000000000 0.0147679 0.0297721 -0.0445135 0.0139488 0.0534448
TOTAL ENERGIES -1.51346446 -1.51300741 -1.24389479
-1.24333443 -1.18138088
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 3.59 600 500 700 960 900 950 970 1000 1100 1400
BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210 1080 1600 129 1650 1700 1380
V H0 H01 AOSYM SMH P2S MOLCAS OPER JKOP
2 5 0.36 700 1000 3001 3013 3002
GEOM BASIS MCSCF RHF MCSCF
PROGRAMS * TOTAL MULTI HF-SCF MULTI INT
CPU TIMES * 29.85 14.85 0.02 14.72 0.08
REAL TIME * 31.22 SEC
DISK USED * 67.10 MB
SF USED * 7.24 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
SETTING AVERAGE(2) = -1.51323594 HARTREE
ENERGY(1) / HARTREE = -0.1513464464347948E+01
ENERGY(2) / HARTREE = -0.1513007412157517E+01
ENERGY(3) / HARTREE = -0.1243894794906891E+01
ENERGY(4) / HARTREE = -0.1243334432882332E+01
AVERAGE(1) / HARTREE = -0.1513235811664144E+01
AVERAGE(2) / HARTREE = -0.1513235938252732E+01
*** doing else;
1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) S.T. Elbert (1988)
Number of active orbitals: 17 ( 17 )
Number of external orbitals: 1 ( 1 )
State symmetry 1
Number of electrons: 3 Spin symmetry=Doublet Space symmetry=1
Number of states: 5
Number of CSFs: 1632 ( 2312 determinants, 2312 intermediate states)
Iteration controls:
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39
DIAGCI T F F F T T T T T T F F F F F F F F F F F F F F F F F F F F F F F F F F F F F
UNCOUPLE F F F F T T T T T T F F F F F F F F F F F F F F F F F F F F F F F F F F F F F
WERNER T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T
INTERNAL F T T T F T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T
Molecular orbitals read from record 3002.2 Type=MCSCF/NATURAL (state averaged)
Wavefunction dump at record 3000.2
Convergence thresholds 0.10E-07 (gradient) 0.10E-07 (energy) 0.10E-03 (step length)
Weight factors for state symmetry 1: 0.24390 0.24390 0.24390 0.24390 0.02439
Number of orbital rotations 17 ( 0 Core/Active 0 Core/Virtual 0 Active/Active 17 Active/Virtual)
Total number of variables = 11577
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 22 15 0 -1.37361932 -1.37361932 0.00000000 0.00000000 0.00000000 0.00000004 0.16D-07 2.93
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.46D-10
SOLVING CP-MCSCF EQUATIONS FOR STATE 1.1
REQUESTED ACCURACY OF CP-SOLUTION: 0.10D-10
CONVERGENCE REACHED IN 81 ITERATIONS ( 0 RESTARTS, 81 EXPANSION VECTORS), ACCURACY= 0.92D-11
SA-Gradient information saved on record 5101.1
SOLVING CP-MCSCF EQUATIONS FOR STATE 2.1
REQUESTED ACCURACY OF CP-SOLUTION: 0.10D-10
CONVERGENCE REACHED IN 82 ITERATIONS ( 0 RESTARTS, 82 EXPANSION VECTORS), ACCURACY= 0.51D-11
SA-Gradient information saved on record 5102.1
SOLVING CP-MCSCF EQUATIONS FOR STATE 3.1
REQUESTED ACCURACY OF CP-SOLUTION: 0.10D-10
CONVERGENCE REACHED IN 83 ITERATIONS ( 0 RESTARTS, 83 EXPANSION VECTORS), ACCURACY= 0.60D-11
SA-Gradient information saved on record 5103.1
SOLVING CP-MCSCF EQUATIONS FOR STATE 4.1
REQUESTED ACCURACY OF CP-SOLUTION: 0.10D-10
CONVERGENCE REACHED IN 83 ITERATIONS ( 0 RESTARTS, 83 EXPANSION VECTORS), ACCURACY= 0.82D-11
SA-Gradient information saved on record 5104.1
SOLVING CP-MCSCF DIFFGRAD: 2.1 - 1.1
REQUESTED ACCURACY OF CP-SOLUTION: 0.10D-10
CONVERGENCE REACHED IN 82 ITERATIONS ( 0 RESTARTS, 82 EXPANSION VECTORS), ACCURACY= 0.53D-11
SA-Gradient information saved on record 5105.1
First order spin density matrix for state 1.1 saved on record 3000.2 (density set 1)
First order charge density matrix for state 1.1 saved on record 3000.2 (density set 2)
First order spin density matrix for state 2.1 saved on record 3000.2 (density set 3)
First order charge density matrix for state 2.1 saved on record 3000.2 (density set 4)
First order spin density matrix for state 3.1 saved on record 3000.2 (density set 5)
First order charge density matrix for state 3.1 saved on record 3000.2 (density set 6)
First order spin density matrix for state 4.1 saved on record 3000.2 (density set 7)
First order charge density matrix for state 4.1 saved on record 3000.2 (density set 8)
First order spin density matrix for state 5.1 saved on record 3000.2 (density set 9)
First order charge density matrix for state 5.1 saved on record 3000.2 (density set10)
Results for state 1.1
---------------------
!MC STATE 1.1 ENERGY -1.51346446
Nuclear energy 0.83333441
Kinetic energy 1.45428099
One electron energy -3.17973781
Two electron energy 0.83293894
Virial ratio 2.04069604
!MC STATE 1.1 DIPOLE MOMENTS: -0.07510292 -0.06816565 0.00000000 a.u. -0.190880 -0.173248 0.000000 Debye
Results for state 2.1
---------------------
!MC STATE 2.1 ENERGY -1.51300741
Nuclear energy 0.83333441
Kinetic energy 1.45534753
One electron energy -3.17890334
Two electron energy 0.83256152
Virial ratio 2.03961932
!MC STATE 2.1 DIPOLE MOMENTS: 0.07480005 0.06907936 0.00000000 a.u. 0.190110 0.175571 0.000000 Debye
Results for state 3.1
---------------------
!MC STATE 3.1 ENERGY -1.24389479
Nuclear energy 0.83333441
Kinetic energy 1.28794317
One electron energy -3.02114922
Two electron energy 0.94392002
Virial ratio 1.96579944
!MC STATE 3.1 DIPOLE MOMENTS: -0.67995931 1.37178346 0.00000000 a.u. -1.728171 3.486497 0.000000 Debye
Results for state 4.1
---------------------
!MC STATE 4.1 ENERGY -1.24333443
Nuclear energy 0.83333441
Kinetic energy 1.28314502
One electron energy -3.02088946
Two electron energy 0.94422062
Virial ratio 1.96897421
!MC STATE 4.1 DIPOLE MOMENTS: 0.64198330 -1.36998311 0.00000000 a.u. 1.631652 -3.481922 0.000000 Debye
Results for state 5.1
---------------------
!MC STATE 5.1 ENERGY -1.18138088
Nuclear energy 0.83333441
Kinetic energy 1.29429157
One electron energy -2.96053379
Two electron energy 0.94581851
Virial ratio 1.91276255
!MC STATE 5.1 DIPOLE MOMENTS: 0.03323280 -0.00494812 0.00000000 a.u. 0.084464 -0.012576 0.000000 Debye
State-averaged charge density matrix saved on record 3000.2 (density set11)
State-averaged spin density matrix saved on record 3000.2 (density set12)
!MC EXPECT. VALUE <1.1|DMX|1.1> -0.07510292 A.U. -0.19088009 DEBYE
!MC MATR. ELEMENT <2.1|DMX|1.1> 0.06929266 A.U. 0.17611283 DEBYE
!MC EXPECT. VALUE <2.1|DMX|2.1> 0.07480005 A.U. 0.19011032 DEBYE
!MC MATR. ELEMENT <3.1|DMX|1.1> 0.66066737 A.U. 1.67913898 DEBYE
!MC MATR. ELEMENT <3.1|DMX|2.1> 0.12668391 A.U. 0.32197729 DEBYE
!MC EXPECT. VALUE <3.1|DMX|3.1> -0.67995931 A.U. -1.72817099 DEBYE
!MC MATR. ELEMENT <4.1|DMX|1.1> 0.12927631 A.U. 0.32856608 DEBYE
!MC MATR. ELEMENT <4.1|DMX|2.1> -0.65448530 A.U. -1.66342674 DEBYE
!MC MATR. ELEMENT <4.1|DMX|3.1> -1.40878470 A.U. -3.58053902 DEBYE
!MC EXPECT. VALUE <4.1|DMX|4.1> 0.64198330 A.U. 1.63165191 DEBYE
!MC MATR. ELEMENT <5.1|DMX|1.1> 0.42625005 A.U. 1.08334859 DEBYE
!MC MATR. ELEMENT <5.1|DMX|2.1> 0.01335631 A.U. 0.03394613 DEBYE
!MC MATR. ELEMENT <5.1|DMX|3.1> -1.19170824 A.U. -3.02882182 DEBYE
!MC MATR. ELEMENT <5.1|DMX|4.1> -1.70330660 A.U. -4.32908999 DEBYE
!MC EXPECT. VALUE <5.1|DMX|5.1> 0.03323280 A.U. 0.08446382 DEBYE
!MC EXPECT. VALUE <1.1|DMY|1.1> -0.06816565 A.U. -0.17324846 DEBYE
!MC MATR. ELEMENT <2.1|DMY|1.1> -0.07511773 A.U. -0.19091772 DEBYE
!MC EXPECT. VALUE <2.1|DMY|2.1> 0.06907936 A.U. 0.17557073 DEBYE
!MC MATR. ELEMENT <3.1|DMY|1.1> -0.12874319 A.U. -0.32721111 DEBYE
!MC MATR. ELEMENT <3.1|DMY|2.1> 0.65448386 A.U. 1.66342310 DEBYE
!MC EXPECT. VALUE <3.1|DMY|3.1> 1.37178346 A.U. 3.48649740 DEBYE
!MC MATR. ELEMENT <4.1|DMY|1.1> 0.65811145 A.U. 1.67264289 DEBYE
!MC MATR. ELEMENT <4.1|DMY|2.1> 0.12022458 A.U. 0.30556038 DEBYE
!MC MATR. ELEMENT <4.1|DMY|3.1> -0.67435403 A.U. -1.71392473 DEBYE
!MC EXPECT. VALUE <4.1|DMY|4.1> -1.36998311 A.U. -3.48192167 DEBYE
!MC MATR. ELEMENT <5.1|DMY|1.1> 0.00529384 A.U. 0.01345471 DEBYE
!MC MATR. ELEMENT <5.1|DMY|2.1> -0.43272298 A.U. -1.09980006 DEBYE
!MC MATR. ELEMENT <5.1|DMY|3.1> -1.69996018 A.U. -4.32058480 DEBYE
!MC MATR. ELEMENT <5.1|DMY|4.1> 1.21859736 A.U. 3.09716267 DEBYE
!MC EXPECT. VALUE <5.1|DMY|5.1> -0.00494812 A.U. -0.01257605 DEBYE
NATURAL ORBITALS
----------------
Orb Occ Energy Coefficients
1 1s 1 1s 1 1s 1 2px 1 2py 1 2pz 2 1s 2 1s 2 1s 2 2px
2 2py 2 2pz 3 1s 3 1s 3 1s 3 2px 3 2py 3 2pz
1.1 1.39666 -0.368862 0.114927 0.231988 0.184103 0.004459 0.016715 0.000000 0.114515 0.231416 0.183848 0.012181
-0.012220 0.000000 0.114877 0.231629 0.185018 -0.016651 -0.004481 0.000000
2.1 0.78045 -0.121099 -0.110804 -0.217207 -0.311574 0.013937 -0.003764 0.000000 -0.080897 -0.158768 -0.226714 0.011263
0.011362 0.000000 0.191397 0.374381 0.539886 -0.000543 0.001479 0.000000
3.1 0.77387 -0.120199 0.157246 0.307926 0.443687 0.009769 -0.002625 0.000000 -0.174545 -0.341912 -0.492361 -0.005191
-0.005242 0.000000 0.017110 0.033557 0.047789 0.004458 -0.016841 0.000000
4.1 0.01543 0.555855 0.193501 0.630571 -0.583610 -0.033601 -0.102545 0.000000 0.200209 0.621497 -0.577907 -0.079412
0.071483 0.000000 0.218441 0.733276 -0.758793 0.103788 0.028191 0.000000
5.1 0.01392 0.446097 -0.214816 -0.866288 1.462124 -0.034529 0.011538 0.000000 0.004485 0.027310 -0.079566 -0.053988
-0.064528 0.000000 0.172819 0.716840 -1.264999 0.001294 -0.048802 0.000000
6.1 0.01387 0.449401 -0.088921 -0.373584 0.663161 0.071470 -0.026993 0.000000 0.245793 0.924005 -1.592146 0.005096
0.003265 0.000000 -0.117117 -0.488170 0.858621 0.026073 -0.065417 0.000000
7.1 0.00135 1.166947 -0.079422 0.297650 -0.275606 0.121550 0.530184 0.000000 -0.070509 0.286144 -0.267391 0.361151
-0.398247 0.000000 -0.078774 0.287416 -0.255550 -0.496451 -0.139995 0.000000
8.1 0.00122 1.405418 -0.001202 -0.024848 0.060791 0.602715 -0.265094 0.000000 -0.001148 -0.073644 0.160232 0.159817
0.537640 0.000000 -0.003726 0.130876 -0.251597 -0.369886 -0.262409 0.000000
9.1 0.00121 1.407774 -0.000711 -0.112913 0.233651 -0.288448 -0.325142 0.000000 -0.000886 0.093631 -0.185253 0.550798
0.109242 0.000000 -0.001714 0.033851 -0.062285 -0.274646 0.612467 0.000000
10.1 0.00043 1.470703 0.000000 0.000000 0.000000 0.000000 0.000000 0.570062 0.000000 0.000000 0.000000 0.000000
0.000000 0.560770 0.000000 0.000000 0.000000 0.000000 0.000000 0.587632
11.1 0.00034 1.555386 0.000000 0.000000 0.000000 0.000000 0.000000 -0.485324 0.000000 0.000000 0.000000 0.000000
0.000000 -0.350288 0.000000 0.000000 0.000000 0.000000 0.000000 0.805896
12.1 0.00034 1.555214 0.000000 0.000000 0.000000 0.000000 0.000000 0.663032 0.000000 0.000000 0.000000 0.000000
0.000000 -0.750303 0.000000 0.000000 0.000000 0.000000 0.000000 0.073061
13.1 0.00034 1.666139 -0.000941 -0.000743 0.004189 0.571425 -0.144376 0.000000 0.000822 0.000674 -0.003197 -0.420418
-0.411031 0.000000 0.000086 0.000099 -0.000999 -0.152669 0.575503 0.000000
14.1 0.00023 1.810486 0.011582 -0.142334 0.348220 0.444132 0.414135 0.000000 -0.010193 -0.037805 0.128241 0.452324
0.162606 0.000000 -0.017892 0.201666 -0.485629 0.670524 0.288394 0.000000
15.1 0.00023 1.816554 -0.014444 0.151021 -0.359677 0.167993 -0.603272 0.000000 -0.030952 -0.134036 0.448174 0.412166
-0.596377 0.000000 -0.004138 0.050264 -0.116992 0.285931 -0.367727 0.000000
16.1 0.00007 2.436574 0.976982 -1.347663 0.642413 0.043416 0.085628 0.000000 0.003330 -0.021551 -0.136395 0.085908
-0.083401 0.000000 1.125660 -1.549799 0.760457 -0.082251 -0.039421 0.000000
17.1 0.00006 2.599725 -1.167838 1.594023 -0.928684 0.021312 0.014708 0.000000 0.000231 0.000382 0.009936 0.019282
0.033339 0.000000 1.025302 -1.397625 0.833672 0.025695 0.026890 0.000000
Natural orbital dump (state averaged) at molpro section 3000.2 (Orbital set 2)
CI vector
---------
2+000000000000000 0.7864902 0.2692532 -0.4139801 -0.2841514 0.0033209
20+00000000000000 0.2698452 -0.7858568 0.2853576 -0.4134644 0.0019691
+0200000000000000 -0.3125577 -0.0189122 -0.3617827 -0.4295358 0.6804364
+2000000000000000 0.3137840 0.0201714 0.3686251 0.4395688 0.6695358
++-00000000000000 -0.0187109 0.3139033 0.4341854 -0.3651560 0.0009275
+-+00000000000000 0.0191561 -0.3132833 -0.4340858 0.3648159 -0.0010137
02+00000000000000 -0.1000295 0.2926253 0.1085566 -0.1588081 0.0000787
0+200000000000000 -0.2913878 -0.1002073 -0.1575888 -0.1091886 0.0032639
200+0000000000000 0.0034859 0.0005766 0.0083119 0.0098996 0.1851659
2000+000000000000 0.0243652 0.0270728 0.1375784 0.0127053 -0.0126999
20000+00000000000 -0.0266582 0.0239841 0.0132353 -0.1354188 0.0034242
++0-0000000000000 -0.0083132 -0.0033965 -0.0985219 -0.0690627 -0.0064985
+0+00-00000000000 0.0302757 -0.0141521 -0.0048217 -0.0448654 0.0968399
++00-000000000000 0.0308050 -0.0143754 -0.0021888 -0.0372949 -0.0956875
+0+-0000000000000 -0.0041917 0.0138319 0.0645290 -0.0955647 0.0000159
+-0+0000000000000 -0.0197382 -0.0060627 0.0719678 0.0505426 0.0017085
+0-+0000000000000 -0.0052471 0.0132223 -0.0483450 0.0717000 -0.0010964
-+00+000000000000 0.0050885 -0.0036835 0.0031433 0.0221016 0.0584918
-0+00+00000000000 0.0070245 -0.0043078 0.0035215 0.0228512 -0.0581708
+0000200000000000 -0.0035869 0.0046450 -0.0092304 0.0300082 -0.0561393
0200+000000000000 0.0173180 -0.0075241 -0.0548935 -0.0119522 -0.0086050
+0002000000000000 0.0022873 -0.0047078 0.0125134 -0.0259393 -0.0548531
00200+00000000000 0.0064828 0.0184003 -0.0118199 0.0537793 -0.0103525
++000-00000000000 -0.0146995 -0.0304231 0.0375137 -0.0109753 0.0534957
+0+0-000000000000 0.0147679 0.0297721 -0.0445135 0.0139488 0.0534448
TOTAL ENERGIES -1.51346446 -1.51300741 -1.24389479
-1.24333443 -1.18138088
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 24 5.51 600 500 700 960 900 950 970 1000 1100 1400
BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210 1080 1600 129 1650 1700 1380 5101
V H0 H01 AOSYM SMH P2S MOLCAS OPER JKOP CPSAMC
5102 5103 5104 5105
CPSAMC CPSAMC CPSAMC CPSAMC
2 6 0.41 700 1000 3001 3013 3002 3000
GEOM BASIS MCSCF RHF MCSCF MCSCF
PROGRAMS * TOTAL MULTI MULTI HF-SCF MULTI INT
CPU TIMES * 638.08 608.22 14.85 0.02 14.72 0.08
REAL TIME * 642.81 SEC
DISK USED * 67.10 MB
SF USED * 15.86 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) S.T. Elbert (1988)
Number of active orbitals: 17 ( 17 )
Number of external orbitals: 1 ( 1 )
State symmetry 1
Number of electrons: 3 Spin symmetry=Doublet Space symmetry=1
Number of states: 5
Number of CSFs: 1632 ( 2312 determinants, 2312 intermediate states)
Iteration controls:
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39
DIAGCI T F F F T T T T T T F F F F F F F F F F F F F F F F F F F F F F F F F F F F F
UNCOUPLE F F F F T T T T T T F F F F F F F F F F F F F F F F F F F F F F F F F F F F F
WERNER T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T
INTERNAL F T T T F T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T
Molecular orbitals read from record 3000.2 Type=MCSCF/NATURAL (state averaged)
Wavefunction dump at record 3000.2
Convergence thresholds 0.10E-07 (gradient) 0.10E-07 (energy) 0.10E-03 (step length)
Weight factors for state symmetry 1: 0.24390 0.24390 0.24390 0.24390 0.02439
Number of orbital rotations 17 ( 0 Core/Active 0 Core/Virtual 0 Active/Active 17 Active/Virtual)
Total number of variables = 11577
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 22 15 0 -1.37361932 -1.37361932 0.00000000 0.00000000 0.00000000 0.00000004 0.19D-08 2.93
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.47D-10
SOLVING CP-MCSCF NACM: 2.1 - 1.1
REQUESTED ACCURACY OF CP-SOLUTION: 0.10D-10
CONVERGENCE REACHED IN 87 ITERATIONS ( 0 RESTARTS, 87 EXPANSION VECTORS), ACCURACY= 0.88D-11
SA-Gradient information saved on record 5106.1
SOLVING CP-MCSCF NACM: 3.1 - 1.1
REQUESTED ACCURACY OF CP-SOLUTION: 0.10D-10
CONVERGENCE REACHED IN 87 ITERATIONS ( 0 RESTARTS, 87 EXPANSION VECTORS), ACCURACY= 0.79D-11
SA-Gradient information saved on record 5107.1
SOLVING CP-MCSCF NACM: 4.1 - 1.1
REQUESTED ACCURACY OF CP-SOLUTION: 0.10D-10
CONVERGENCE REACHED IN 88 ITERATIONS ( 0 RESTARTS, 88 EXPANSION VECTORS), ACCURACY= 0.49D-11
SA-Gradient information saved on record 5108.1
SOLVING CP-MCSCF NACM: 3.1 - 2.1
REQUESTED ACCURACY OF CP-SOLUTION: 0.10D-10
CONVERGENCE REACHED IN 88 ITERATIONS ( 0 RESTARTS, 88 EXPANSION VECTORS), ACCURACY= 0.40D-11
SA-Gradient information saved on record 5109.1
SOLVING CP-MCSCF NACM: 4.1 - 2.1
REQUESTED ACCURACY OF CP-SOLUTION: 0.10D-10
CONVERGENCE REACHED IN 88 ITERATIONS ( 0 RESTARTS, 88 EXPANSION VECTORS), ACCURACY= 0.51D-11
SA-Gradient information saved on record 5110.1
First order spin density matrix for state 1.1 saved on record 3000.2 (density set 1)
First order charge density matrix for state 1.1 saved on record 3000.2 (density set 2)
First order spin density matrix for state 2.1 saved on record 3000.2 (density set 3)
First order charge density matrix for state 2.1 saved on record 3000.2 (density set 4)
First order spin density matrix for state 3.1 saved on record 3000.2 (density set 5)
First order charge density matrix for state 3.1 saved on record 3000.2 (density set 6)
First order spin density matrix for state 4.1 saved on record 3000.2 (density set 7)
First order charge density matrix for state 4.1 saved on record 3000.2 (density set 8)
First order spin density matrix for state 5.1 saved on record 3000.2 (density set 9)
First order charge density matrix for state 5.1 saved on record 3000.2 (density set10)
Results for state 1.1
---------------------
!MC STATE 1.1 ENERGY -1.51346446
Nuclear energy 0.83333441
Kinetic energy 1.45428099
One electron energy -3.17973781
Two electron energy 0.83293894
Virial ratio 2.04069604
!MC STATE 1.1 DIPOLE MOMENTS: -0.07510292 -0.06816565 0.00000000 a.u. -0.190880 -0.173248 0.000000 Debye
Results for state 2.1
---------------------
!MC STATE 2.1 ENERGY -1.51300741
Nuclear energy 0.83333441
Kinetic energy 1.45534753
One electron energy -3.17890334
Two electron energy 0.83256152
Virial ratio 2.03961932
!MC STATE 2.1 DIPOLE MOMENTS: 0.07480005 0.06907936 0.00000000 a.u. 0.190110 0.175571 0.000000 Debye
Results for state 3.1
---------------------
!MC STATE 3.1 ENERGY -1.24389479
Nuclear energy 0.83333441
Kinetic energy 1.28794317
One electron energy -3.02114922
Two electron energy 0.94392002
Virial ratio 1.96579944
!MC STATE 3.1 DIPOLE MOMENTS: -0.67995931 1.37178346 0.00000000 a.u. -1.728171 3.486497 0.000000 Debye
Results for state 4.1
---------------------
!MC STATE 4.1 ENERGY -1.24333443
Nuclear energy 0.83333441
Kinetic energy 1.28314502
One electron energy -3.02088946
Two electron energy 0.94422062
Virial ratio 1.96897421
!MC STATE 4.1 DIPOLE MOMENTS: 0.64198330 -1.36998311 0.00000000 a.u. 1.631652 -3.481922 0.000000 Debye
Results for state 5.1
---------------------
!MC STATE 5.1 ENERGY -1.18138088
Nuclear energy 0.83333441
Kinetic energy 1.29429157
One electron energy -2.96053379
Two electron energy 0.94581851
Virial ratio 1.91276255
!MC STATE 5.1 DIPOLE MOMENTS: 0.03323280 -0.00494812 0.00000000 a.u. 0.084464 -0.012576 0.000000 Debye
State-averaged charge density matrix saved on record 3000.2 (density set11)
State-averaged spin density matrix saved on record 3000.2 (density set12)
!MC EXPECT. VALUE <1.1|DMX|1.1> -0.07510292 A.U. -0.19088009 DEBYE
!MC MATR. ELEMENT <2.1|DMX|1.1> 0.06929266 A.U. 0.17611283 DEBYE
!MC EXPECT. VALUE <2.1|DMX|2.1> 0.07480005 A.U. 0.19011032 DEBYE
!MC MATR. ELEMENT <3.1|DMX|1.1> 0.66066737 A.U. 1.67913898 DEBYE
!MC MATR. ELEMENT <3.1|DMX|2.1> 0.12668391 A.U. 0.32197729 DEBYE
!MC EXPECT. VALUE <3.1|DMX|3.1> -0.67995931 A.U. -1.72817099 DEBYE
!MC MATR. ELEMENT <4.1|DMX|1.1> 0.12927631 A.U. 0.32856608 DEBYE
!MC MATR. ELEMENT <4.1|DMX|2.1> -0.65448530 A.U. -1.66342674 DEBYE
!MC MATR. ELEMENT <4.1|DMX|3.1> -1.40878470 A.U. -3.58053902 DEBYE
!MC EXPECT. VALUE <4.1|DMX|4.1> 0.64198330 A.U. 1.63165191 DEBYE
!MC MATR. ELEMENT <5.1|DMX|1.1> 0.42625005 A.U. 1.08334859 DEBYE
!MC MATR. ELEMENT <5.1|DMX|2.1> 0.01335631 A.U. 0.03394613 DEBYE
!MC MATR. ELEMENT <5.1|DMX|3.1> -1.19170824 A.U. -3.02882182 DEBYE
!MC MATR. ELEMENT <5.1|DMX|4.1> -1.70330660 A.U. -4.32908999 DEBYE
!MC EXPECT. VALUE <5.1|DMX|5.1> 0.03323280 A.U. 0.08446382 DEBYE
!MC EXPECT. VALUE <1.1|DMY|1.1> -0.06816565 A.U. -0.17324846 DEBYE
!MC MATR. ELEMENT <2.1|DMY|1.1> -0.07511773 A.U. -0.19091772 DEBYE
!MC EXPECT. VALUE <2.1|DMY|2.1> 0.06907936 A.U. 0.17557073 DEBYE
!MC MATR. ELEMENT <3.1|DMY|1.1> -0.12874319 A.U. -0.32721111 DEBYE
!MC MATR. ELEMENT <3.1|DMY|2.1> 0.65448386 A.U. 1.66342310 DEBYE
!MC EXPECT. VALUE <3.1|DMY|3.1> 1.37178346 A.U. 3.48649740 DEBYE
!MC MATR. ELEMENT <4.1|DMY|1.1> 0.65811145 A.U. 1.67264289 DEBYE
!MC MATR. ELEMENT <4.1|DMY|2.1> 0.12022458 A.U. 0.30556038 DEBYE
!MC MATR. ELEMENT <4.1|DMY|3.1> -0.67435403 A.U. -1.71392473 DEBYE
!MC EXPECT. VALUE <4.1|DMY|4.1> -1.36998311 A.U. -3.48192167 DEBYE
!MC MATR. ELEMENT <5.1|DMY|1.1> 0.00529384 A.U. 0.01345471 DEBYE
!MC MATR. ELEMENT <5.1|DMY|2.1> -0.43272298 A.U. -1.09980006 DEBYE
!MC MATR. ELEMENT <5.1|DMY|3.1> -1.69996018 A.U. -4.32058480 DEBYE
!MC MATR. ELEMENT <5.1|DMY|4.1> 1.21859736 A.U. 3.09716267 DEBYE
!MC EXPECT. VALUE <5.1|DMY|5.1> -0.00494812 A.U. -0.01257605 DEBYE
NATURAL ORBITALS
----------------
Orb Occ Energy Coefficients
1 1s 1 1s 1 1s 1 2px 1 2py 1 2pz 2 1s 2 1s 2 1s 2 2px
2 2py 2 2pz 3 1s 3 1s 3 1s 3 2px 3 2py 3 2pz
1.1 1.39666 -0.368862 0.114927 0.231988 0.184103 0.004459 0.016715 0.000000 0.114515 0.231416 0.183848 0.012181
-0.012220 0.000000 0.114877 0.231629 0.185018 -0.016651 -0.004481 0.000000
2.1 0.78045 -0.121099 -0.110804 -0.217207 -0.311574 0.013937 -0.003764 0.000000 -0.080897 -0.158768 -0.226714 0.011263
0.011362 0.000000 0.191397 0.374381 0.539886 -0.000543 0.001479 0.000000
3.1 0.77387 -0.120199 0.157246 0.307926 0.443687 0.009769 -0.002625 0.000000 -0.174545 -0.341912 -0.492361 -0.005191
-0.005242 0.000000 0.017110 0.033557 0.047789 0.004458 -0.016841 0.000000
4.1 0.01543 0.555855 0.193501 0.630571 -0.583610 -0.033601 -0.102545 0.000000 0.200209 0.621497 -0.577907 -0.079412
0.071483 0.000000 0.218441 0.733276 -0.758793 0.103788 0.028191 0.000000
5.1 0.01392 0.446097 -0.214816 -0.866288 1.462124 -0.034529 0.011538 0.000000 0.004485 0.027310 -0.079566 -0.053988
-0.064528 0.000000 0.172819 0.716840 -1.264999 0.001294 -0.048802 0.000000
6.1 0.01387 0.449401 -0.088921 -0.373584 0.663161 0.071470 -0.026993 0.000000 0.245793 0.924005 -1.592146 0.005096
0.003265 0.000000 -0.117117 -0.488170 0.858621 0.026073 -0.065417 0.000000
7.1 0.00135 1.166947 -0.079422 0.297650 -0.275606 0.121550 0.530184 0.000000 -0.070509 0.286144 -0.267391 0.361151
-0.398247 0.000000 -0.078774 0.287416 -0.255550 -0.496451 -0.139995 0.000000
8.1 0.00122 1.405418 -0.001202 -0.024848 0.060791 0.602715 -0.265094 0.000000 -0.001148 -0.073644 0.160232 0.159817
0.537640 0.000000 -0.003726 0.130876 -0.251597 -0.369886 -0.262409 0.000000
9.1 0.00121 1.407774 -0.000711 -0.112913 0.233651 -0.288448 -0.325142 0.000000 -0.000886 0.093631 -0.185253 0.550798
0.109242 0.000000 -0.001714 0.033851 -0.062285 -0.274646 0.612467 0.000000
10.1 0.00043 1.470703 0.000000 0.000000 0.000000 0.000000 0.000000 0.570062 0.000000 0.000000 0.000000 0.000000
0.000000 0.560770 0.000000 0.000000 0.000000 0.000000 0.000000 0.587632
11.1 0.00034 1.555386 0.000000 0.000000 0.000000 0.000000 0.000000 -0.485324 0.000000 0.000000 0.000000 0.000000
0.000000 -0.350288 0.000000 0.000000 0.000000 0.000000 0.000000 0.805896
12.1 0.00034 1.555214 0.000000 0.000000 0.000000 0.000000 0.000000 0.663032 0.000000 0.000000 0.000000 0.000000
0.000000 -0.750303 0.000000 0.000000 0.000000 0.000000 0.000000 0.073061
13.1 0.00034 1.666139 -0.000941 -0.000743 0.004189 0.571425 -0.144376 0.000000 0.000822 0.000674 -0.003197 -0.420418
-0.411031 0.000000 0.000086 0.000099 -0.000999 -0.152669 0.575503 0.000000
14.1 0.00023 1.810486 0.011582 -0.142334 0.348220 0.444132 0.414135 0.000000 -0.010193 -0.037805 0.128241 0.452324
0.162606 0.000000 -0.017892 0.201666 -0.485629 0.670524 0.288394 0.000000
15.1 0.00023 1.816554 -0.014444 0.151021 -0.359677 0.167993 -0.603272 0.000000 -0.030952 -0.134036 0.448174 0.412166
-0.596377 0.000000 -0.004138 0.050264 -0.116992 0.285931 -0.367727 0.000000
16.1 0.00007 2.436574 0.976982 -1.347663 0.642413 0.043416 0.085628 0.000000 0.003330 -0.021551 -0.136395 0.085908
-0.083401 0.000000 1.125660 -1.549799 0.760457 -0.082251 -0.039421 0.000000
17.1 0.00006 2.599725 -1.167838 1.594023 -0.928684 0.021312 0.014708 0.000000 0.000231 0.000382 0.009936 0.019282
0.033339 0.000000 1.025302 -1.397625 0.833672 0.025695 0.026890 0.000000
Natural orbital dump (state averaged) at molpro section 3000.2 (Orbital set 2)
CI vector
---------
2+000000000000000 0.7864902 0.2692532 -0.4139801 -0.2841514 0.0033209
20+00000000000000 0.2698452 -0.7858568 0.2853576 -0.4134644 0.0019691
+0200000000000000 -0.3125577 -0.0189122 -0.3617827 -0.4295358 0.6804364
+2000000000000000 0.3137840 0.0201714 0.3686251 0.4395688 0.6695358
++-00000000000000 -0.0187109 0.3139033 0.4341854 -0.3651560 0.0009275
+-+00000000000000 0.0191561 -0.3132833 -0.4340858 0.3648159 -0.0010137
02+00000000000000 -0.1000295 0.2926253 0.1085566 -0.1588081 0.0000787
0+200000000000000 -0.2913878 -0.1002073 -0.1575888 -0.1091886 0.0032639
200+0000000000000 0.0034859 0.0005766 0.0083119 0.0098996 0.1851659
2000+000000000000 0.0243652 0.0270728 0.1375784 0.0127053 -0.0126999
20000+00000000000 -0.0266582 0.0239841 0.0132353 -0.1354188 0.0034242
++0-0000000000000 -0.0083132 -0.0033965 -0.0985219 -0.0690627 -0.0064985
+0+00-00000000000 0.0302757 -0.0141521 -0.0048217 -0.0448654 0.0968399
++00-000000000000 0.0308050 -0.0143754 -0.0021888 -0.0372949 -0.0956875
+0+-0000000000000 -0.0041917 0.0138319 0.0645290 -0.0955647 0.0000159
+-0+0000000000000 -0.0197382 -0.0060627 0.0719678 0.0505426 0.0017085
+0-+0000000000000 -0.0052471 0.0132223 -0.0483450 0.0717000 -0.0010964
-+00+000000000000 0.0050885 -0.0036835 0.0031433 0.0221016 0.0584918
-0+00+00000000000 0.0070245 -0.0043078 0.0035215 0.0228512 -0.0581708
+0000200000000000 -0.0035869 0.0046450 -0.0092304 0.0300082 -0.0561393
0200+000000000000 0.0173180 -0.0075241 -0.0548935 -0.0119522 -0.0086050
+0002000000000000 0.0022873 -0.0047078 0.0125134 -0.0259393 -0.0548531
00200+00000000000 0.0064828 0.0184003 -0.0118199 0.0537793 -0.0103525
++000-00000000000 -0.0146995 -0.0304231 0.0375137 -0.0109753 0.0534957
+0+0-000000000000 0.0147679 0.0297721 -0.0445135 0.0139488 0.0534448
TOTAL ENERGIES -1.51346446 -1.51300741 -1.24389479
-1.24333443 -1.18138088
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 29 7.45 600 500 700 960 900 950 970 1000 1100 1400
BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210 1080 1600 129 1650 1700 1380 5101
V H0 H01 AOSYM SMH P2S MOLCAS OPER JKOP CPSAMC
5102 5103 5104 5105 5106 5107 5108 5109 5110
CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC
2 6 0.41 700 1000 3001 3013 3002 3000
GEOM BASIS MCSCF RHF MCSCF MCSCF
PROGRAMS * TOTAL MULTI MULTI MULTI HF-SCF MULTI INT
CPU TIMES * 1288.69 650.60 608.22 14.85 0.02 14.72 0.08
REAL TIME * 1297.17 SEC
DISK USED * 67.10 MB
SF USED * 15.86 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) S.T. Elbert (1988)
Number of active orbitals: 17 ( 17 )
Number of external orbitals: 1 ( 1 )
State symmetry 1
Number of electrons: 3 Spin symmetry=Doublet Space symmetry=1
Number of states: 5
Number of CSFs: 1632 ( 2312 determinants, 2312 intermediate states)
Iteration controls:
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39
DIAGCI T F F F T T T T T T F F F F F F F F F F F F F F F F F F F F F F F F F F F F F
UNCOUPLE F F F F T T T T T T F F F F F F F F F F F F F F F F F F F F F F F F F F F F F
WERNER T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T
INTERNAL F T T T F T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T
Molecular orbitals read from record 3000.2 Type=MCSCF/NATURAL (state averaged)
Wavefunction dump at record 3000.2
Convergence thresholds 0.10E-07 (gradient) 0.10E-07 (energy) 0.10E-03 (step length)
Weight factors for state symmetry 1: 0.24390 0.24390 0.24390 0.24390 0.02439
Number of orbital rotations 17 ( 0 Core/Active 0 Core/Virtual 0 Active/Active 17 Active/Virtual)
Total number of variables = 11577
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 22 15 0 -1.37361932 -1.37361932 0.00000000 0.00000000 0.00000000 0.00000004 0.21D-09 2.92
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.47D-10
SOLVING CP-MCSCF NACM: 4.1 - 3.1
REQUESTED ACCURACY OF CP-SOLUTION: 0.10D-10
CONVERGENCE REACHED IN 89 ITERATIONS ( 0 RESTARTS, 89 EXPANSION VECTORS), ACCURACY= 0.77D-11
SA-Gradient information saved on record 5111.1
First order spin density matrix for state 1.1 saved on record 3000.2 (density set 1)
First order charge density matrix for state 1.1 saved on record 3000.2 (density set 2)
First order spin density matrix for state 2.1 saved on record 3000.2 (density set 3)
First order charge density matrix for state 2.1 saved on record 3000.2 (density set 4)
First order spin density matrix for state 3.1 saved on record 3000.2 (density set 5)
First order charge density matrix for state 3.1 saved on record 3000.2 (density set 6)
First order spin density matrix for state 4.1 saved on record 3000.2 (density set 7)
First order charge density matrix for state 4.1 saved on record 3000.2 (density set 8)
First order spin density matrix for state 5.1 saved on record 3000.2 (density set 9)
First order charge density matrix for state 5.1 saved on record 3000.2 (density set10)
Results for state 1.1
---------------------
!MC STATE 1.1 ENERGY -1.51346446
Nuclear energy 0.83333441
Kinetic energy 1.45428099
One electron energy -3.17973781
Two electron energy 0.83293894
Virial ratio 2.04069604
!MC STATE 1.1 DIPOLE MOMENTS: -0.07510292 -0.06816565 0.00000000 a.u. -0.190880 -0.173248 0.000000 Debye
Results for state 2.1
---------------------
!MC STATE 2.1 ENERGY -1.51300741
Nuclear energy 0.83333441
Kinetic energy 1.45534753
One electron energy -3.17890334
Two electron energy 0.83256152
Virial ratio 2.03961932
!MC STATE 2.1 DIPOLE MOMENTS: 0.07480005 0.06907936 0.00000000 a.u. 0.190110 0.175571 0.000000 Debye
Results for state 3.1
---------------------
!MC STATE 3.1 ENERGY -1.24389479
Nuclear energy 0.83333441
Kinetic energy 1.28794317
One electron energy -3.02114922
Two electron energy 0.94392002
Virial ratio 1.96579944
!MC STATE 3.1 DIPOLE MOMENTS: -0.67995931 1.37178346 0.00000000 a.u. -1.728171 3.486497 0.000000 Debye
Results for state 4.1
---------------------
!MC STATE 4.1 ENERGY -1.24333443
Nuclear energy 0.83333441
Kinetic energy 1.28314502
One electron energy -3.02088946
Two electron energy 0.94422062
Virial ratio 1.96897421
!MC STATE 4.1 DIPOLE MOMENTS: 0.64198330 -1.36998311 0.00000000 a.u. 1.631652 -3.481922 0.000000 Debye
Results for state 5.1
---------------------
!MC STATE 5.1 ENERGY -1.18138088
Nuclear energy 0.83333441
Kinetic energy 1.29429157
One electron energy -2.96053379
Two electron energy 0.94581851
Virial ratio 1.91276255
!MC STATE 5.1 DIPOLE MOMENTS: 0.03323280 -0.00494812 0.00000000 a.u. 0.084464 -0.012576 0.000000 Debye
State-averaged charge density matrix saved on record 3000.2 (density set11)
State-averaged spin density matrix saved on record 3000.2 (density set12)
!MC EXPECT. VALUE <1.1|DMX|1.1> -0.07510292 A.U. -0.19088009 DEBYE
!MC MATR. ELEMENT <2.1|DMX|1.1> 0.06929266 A.U. 0.17611283 DEBYE
!MC EXPECT. VALUE <2.1|DMX|2.1> 0.07480005 A.U. 0.19011032 DEBYE
!MC MATR. ELEMENT <3.1|DMX|1.1> 0.66066737 A.U. 1.67913898 DEBYE
!MC MATR. ELEMENT <3.1|DMX|2.1> 0.12668391 A.U. 0.32197729 DEBYE
!MC EXPECT. VALUE <3.1|DMX|3.1> -0.67995931 A.U. -1.72817099 DEBYE
!MC MATR. ELEMENT <4.1|DMX|1.1> 0.12927631 A.U. 0.32856608 DEBYE
!MC MATR. ELEMENT <4.1|DMX|2.1> -0.65448530 A.U. -1.66342674 DEBYE
!MC MATR. ELEMENT <4.1|DMX|3.1> -1.40878470 A.U. -3.58053902 DEBYE
!MC EXPECT. VALUE <4.1|DMX|4.1> 0.64198330 A.U. 1.63165191 DEBYE
!MC MATR. ELEMENT <5.1|DMX|1.1> 0.42625005 A.U. 1.08334859 DEBYE
!MC MATR. ELEMENT <5.1|DMX|2.1> 0.01335631 A.U. 0.03394613 DEBYE
!MC MATR. ELEMENT <5.1|DMX|3.1> -1.19170824 A.U. -3.02882182 DEBYE
!MC MATR. ELEMENT <5.1|DMX|4.1> -1.70330660 A.U. -4.32908999 DEBYE
!MC EXPECT. VALUE <5.1|DMX|5.1> 0.03323280 A.U. 0.08446382 DEBYE
!MC EXPECT. VALUE <1.1|DMY|1.1> -0.06816565 A.U. -0.17324846 DEBYE
!MC MATR. ELEMENT <2.1|DMY|1.1> -0.07511773 A.U. -0.19091772 DEBYE
!MC EXPECT. VALUE <2.1|DMY|2.1> 0.06907936 A.U. 0.17557073 DEBYE
!MC MATR. ELEMENT <3.1|DMY|1.1> -0.12874319 A.U. -0.32721111 DEBYE
!MC MATR. ELEMENT <3.1|DMY|2.1> 0.65448386 A.U. 1.66342310 DEBYE
!MC EXPECT. VALUE <3.1|DMY|3.1> 1.37178346 A.U. 3.48649740 DEBYE
!MC MATR. ELEMENT <4.1|DMY|1.1> 0.65811145 A.U. 1.67264289 DEBYE
!MC MATR. ELEMENT <4.1|DMY|2.1> 0.12022458 A.U. 0.30556038 DEBYE
!MC MATR. ELEMENT <4.1|DMY|3.1> -0.67435403 A.U. -1.71392473 DEBYE
!MC EXPECT. VALUE <4.1|DMY|4.1> -1.36998311 A.U. -3.48192167 DEBYE
!MC MATR. ELEMENT <5.1|DMY|1.1> 0.00529384 A.U. 0.01345471 DEBYE
!MC MATR. ELEMENT <5.1|DMY|2.1> -0.43272298 A.U. -1.09980006 DEBYE
!MC MATR. ELEMENT <5.1|DMY|3.1> -1.69996018 A.U. -4.32058480 DEBYE
!MC MATR. ELEMENT <5.1|DMY|4.1> 1.21859736 A.U. 3.09716267 DEBYE
!MC EXPECT. VALUE <5.1|DMY|5.1> -0.00494812 A.U. -0.01257605 DEBYE
NATURAL ORBITALS
----------------
Orb Occ Energy Coefficients
1 1s 1 1s 1 1s 1 2px 1 2py 1 2pz 2 1s 2 1s 2 1s 2 2px
2 2py 2 2pz 3 1s 3 1s 3 1s 3 2px 3 2py 3 2pz
1.1 1.39666 -0.368862 0.114927 0.231988 0.184103 0.004459 0.016715 0.000000 0.114515 0.231416 0.183848 0.012181
-0.012220 0.000000 0.114877 0.231629 0.185018 -0.016651 -0.004481 0.000000
2.1 0.78045 -0.121099 -0.110804 -0.217207 -0.311574 0.013937 -0.003764 0.000000 -0.080897 -0.158768 -0.226714 0.011263
0.011362 0.000000 0.191397 0.374381 0.539886 -0.000543 0.001479 0.000000
3.1 0.77387 -0.120199 0.157246 0.307926 0.443687 0.009769 -0.002625 0.000000 -0.174545 -0.341912 -0.492361 -0.005191
-0.005242 0.000000 0.017110 0.033557 0.047789 0.004458 -0.016841 0.000000
4.1 0.01543 0.555855 0.193501 0.630571 -0.583610 -0.033601 -0.102545 0.000000 0.200209 0.621497 -0.577907 -0.079412
0.071483 0.000000 0.218441 0.733276 -0.758793 0.103788 0.028191 0.000000
5.1 0.01392 0.446097 -0.214816 -0.866288 1.462124 -0.034529 0.011538 0.000000 0.004485 0.027310 -0.079566 -0.053988
-0.064528 0.000000 0.172819 0.716840 -1.264999 0.001294 -0.048802 0.000000
6.1 0.01387 0.449401 -0.088921 -0.373584 0.663161 0.071470 -0.026993 0.000000 0.245793 0.924005 -1.592146 0.005096
0.003265 0.000000 -0.117117 -0.488170 0.858621 0.026073 -0.065417 0.000000
7.1 0.00135 1.166947 -0.079422 0.297650 -0.275606 0.121550 0.530184 0.000000 -0.070509 0.286144 -0.267391 0.361151
-0.398247 0.000000 -0.078774 0.287416 -0.255550 -0.496451 -0.139995 0.000000
8.1 0.00122 1.405418 -0.001202 -0.024848 0.060791 0.602715 -0.265094 0.000000 -0.001148 -0.073644 0.160232 0.159817
0.537640 0.000000 -0.003726 0.130876 -0.251597 -0.369886 -0.262409 0.000000
9.1 0.00121 1.407774 -0.000711 -0.112913 0.233651 -0.288448 -0.325142 0.000000 -0.000886 0.093631 -0.185253 0.550798
0.109242 0.000000 -0.001714 0.033851 -0.062285 -0.274646 0.612467 0.000000
10.1 0.00043 1.470703 0.000000 0.000000 0.000000 0.000000 0.000000 0.570062 0.000000 0.000000 0.000000 0.000000
0.000000 0.560770 0.000000 0.000000 0.000000 0.000000 0.000000 0.587632
11.1 0.00034 1.555386 0.000000 0.000000 0.000000 0.000000 0.000000 -0.485324 0.000000 0.000000 0.000000 0.000000
0.000000 -0.350288 0.000000 0.000000 0.000000 0.000000 0.000000 0.805896
12.1 0.00034 1.555214 0.000000 0.000000 0.000000 0.000000 0.000000 0.663032 0.000000 0.000000 0.000000 0.000000
0.000000 -0.750303 0.000000 0.000000 0.000000 0.000000 0.000000 0.073061
13.1 0.00034 1.666139 -0.000941 -0.000743 0.004189 0.571425 -0.144376 0.000000 0.000822 0.000674 -0.003197 -0.420418
-0.411031 0.000000 0.000086 0.000099 -0.000999 -0.152669 0.575503 0.000000
14.1 0.00023 1.810486 0.011582 -0.142334 0.348220 0.444132 0.414135 0.000000 -0.010193 -0.037805 0.128241 0.452324
0.162606 0.000000 -0.017892 0.201666 -0.485629 0.670524 0.288394 0.000000
15.1 0.00023 1.816554 -0.014444 0.151021 -0.359677 0.167993 -0.603272 0.000000 -0.030952 -0.134036 0.448174 0.412166
-0.596377 0.000000 -0.004138 0.050264 -0.116992 0.285931 -0.367727 0.000000
16.1 0.00007 2.436574 0.976982 -1.347663 0.642413 0.043416 0.085628 0.000000 0.003330 -0.021551 -0.136395 0.085908
-0.083401 0.000000 1.125660 -1.549799 0.760457 -0.082251 -0.039421 0.000000
17.1 0.00006 2.599725 -1.167838 1.594023 -0.928684 0.021312 0.014708 0.000000 0.000231 0.000382 0.009936 0.019282
0.033339 0.000000 1.025302 -1.397625 0.833672 0.025695 0.026890 0.000000
Natural orbital dump (state averaged) at molpro section 3000.2 (Orbital set 2)
CI vector
---------
2+000000000000000 0.7864902 0.2692532 -0.4139801 -0.2841514 0.0033209
20+00000000000000 0.2698452 -0.7858568 0.2853576 -0.4134644 0.0019691
+0200000000000000 -0.3125577 -0.0189122 -0.3617827 -0.4295358 0.6804364
+2000000000000000 0.3137840 0.0201714 0.3686251 0.4395688 0.6695358
++-00000000000000 -0.0187109 0.3139033 0.4341854 -0.3651560 0.0009275
+-+00000000000000 0.0191561 -0.3132833 -0.4340858 0.3648159 -0.0010137
02+00000000000000 -0.1000295 0.2926253 0.1085566 -0.1588081 0.0000787
0+200000000000000 -0.2913878 -0.1002073 -0.1575888 -0.1091886 0.0032639
200+0000000000000 0.0034859 0.0005766 0.0083119 0.0098996 0.1851659
2000+000000000000 0.0243652 0.0270728 0.1375784 0.0127053 -0.0126999
20000+00000000000 -0.0266582 0.0239841 0.0132353 -0.1354188 0.0034242
++0-0000000000000 -0.0083132 -0.0033965 -0.0985219 -0.0690627 -0.0064985
+0+00-00000000000 0.0302757 -0.0141521 -0.0048217 -0.0448654 0.0968399
++00-000000000000 0.0308050 -0.0143754 -0.0021888 -0.0372949 -0.0956875
+0+-0000000000000 -0.0041917 0.0138319 0.0645290 -0.0955647 0.0000159
+-0+0000000000000 -0.0197382 -0.0060627 0.0719678 0.0505426 0.0017085
+0-+0000000000000 -0.0052471 0.0132223 -0.0483450 0.0717000 -0.0010964
-+00+000000000000 0.0050885 -0.0036835 0.0031433 0.0221016 0.0584918
-0+00+00000000000 0.0070245 -0.0043078 0.0035215 0.0228512 -0.0581708
+0000200000000000 -0.0035869 0.0046450 -0.0092304 0.0300082 -0.0561393
0200+000000000000 0.0173180 -0.0075241 -0.0548935 -0.0119522 -0.0086050
+0002000000000000 0.0022873 -0.0047078 0.0125134 -0.0259393 -0.0548531
00200+00000000000 0.0064828 0.0184003 -0.0118199 0.0537793 -0.0103525
++000-00000000000 -0.0146995 -0.0304231 0.0375137 -0.0109753 0.0534957
+0+0-000000000000 0.0147679 0.0297721 -0.0445135 0.0139488 0.0534448
TOTAL ENERGIES -1.51346446 -1.51300741 -1.24389479
-1.24333443 -1.18138088
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 30 7.84 600 500 700 960 900 950 970 1000 1100 1400
BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210 1080 1600 129 1650 1700 1380 5101
V H0 H01 AOSYM SMH P2S MOLCAS OPER JKOP CPSAMC
5102 5103 5104 5105 5106 5107 5108 5109 5110 5111
CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC
2 6 0.41 700 1000 3001 3013 3002 3000
GEOM BASIS MCSCF RHF MCSCF MCSCF
PROGRAMS * TOTAL MULTI MULTI MULTI MULTI HF-SCF MULTI INT
CPU TIMES * 1425.22 136.53 650.60 608.22 14.85 0.02 14.72 0.08
REAL TIME * 1434.62 SEC
DISK USED * 67.10 MB
SF USED * 15.86 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
*** E1 value;
ENERGY(1) / HARTREE = -0.1513464464348481E+01
*** E2 value;
ENERGY(2) / HARTREE = -0.1513007412158017E+01
*** E3 value;
ENERGY(3) / HARTREE = -0.1243894794908158E+01
*** E4 value;
ENERGY(4) / HARTREE = -0.1243334432879121E+01
1PROGRAM * FORCE (Gradient of the energy)
SA-MCSCF information from 5101.1
Orbitals from record 3000.2
Number of active orbitals: 17 ( 17 )
Number of occupied orbitals: 17 ( 17 )
Number of electrons= 3 Doublet Space symmetry=1 Wavefunction type: SA-MCSCF
End of calculation of the energy gradient ,IREST= 0
SA-MC GRADIENT FOR STATE 1.1
Atom dE/dx dE/dy dE/dz
1 0.003952327 -0.032943003 0.000000000
2 0.007256152 0.025057775 0.000000000
3 -0.011208479 0.007885227 0.000000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 30 7.84 600 500 700 960 900 950 970 1000 1100 1400
BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210 1080 1600 129 1650 1700 1380 5101
V H0 H01 AOSYM SMH P2S MOLCAS OPER JKOP CPSAMC
5102 5103 5104 5105 5106 5107 5108 5109 5110 5111
CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC
2 6 0.41 700 1000 3001 3013 3002 3000
GEOM BASIS MCSCF RHF MCSCF MCSCF
PROGRAMS * TOTAL FORCES MULTI MULTI MULTI MULTI HF-SCF MULTI INT
CPU TIMES * 1425.27 0.04 136.53 650.60 608.22 14.85 0.02 14.72 0.08
REAL TIME * 1434.73 SEC
DISK USED * 67.10 MB
SF USED * 15.86 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
*** E1 derivative;
GRADX(1:3) / AU = 0.3952326913188461E-02
0.7256151819539713E-02
-0.1120847873272775E-01
GRADY(1:3) / AU = -0.3294300266069955E-01
0.2505777531590401E-01
0.7885227344795489E-02
GRADZ(1:3) / AU = -0.3341625649111597E-16
0.1391571937476292E-16
0.1247415980297189E-16
1PROGRAM * FORCE (Gradient of the energy)
SA-MCSCF information from 5102.1
Orbitals from record 3000.2
Number of active orbitals: 17 ( 17 )
Number of occupied orbitals: 17 ( 17 )
Number of electrons= 3 Doublet Space symmetry=1 Wavefunction type: SA-MCSCF
End of calculation of the energy gradient ,IREST= 0
SA-MC GRADIENT FOR STATE 2.1
Atom dE/dx dE/dy dE/dz
1 -0.009842383 0.010891789 0.000000000
2 -0.023268611 -0.008944544 0.000000000
3 0.033110994 -0.001947245 0.000000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 30 7.84 600 500 700 960 900 950 970 1000 1100 1400
BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210 1080 1600 129 1650 1700 1380 5101
V H0 H01 AOSYM SMH P2S MOLCAS OPER JKOP CPSAMC
5102 5103 5104 5105 5106 5107 5108 5109 5110 5111
CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC
2 6 0.41 700 1000 3001 3013 3002 3000
GEOM BASIS MCSCF RHF MCSCF MCSCF
PROGRAMS * TOTAL FORCES FORCES MULTI MULTI MULTI MULTI HF-SCF MULTI INT
CPU TIMES * 1425.31 0.04 0.04 136.53 650.60 608.22 14.85 0.02 14.72 0.08
REAL TIME * 1434.77 SEC
DISK USED * 67.10 MB
SF USED * 15.86 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
*** E2 derivative;
GRADX(1:3) / AU = -0.9842382922731409E-02
-0.2326861078597488E-01
0.3311099370870600E-01
GRADY(1:3) / AU = 0.1089178889717287E-01
-0.8944544357360883E-02
-0.1947244539812350E-02
GRADZ(1:3) / AU = -0.3611828404568603E-16
0.1202479473956037E-16
0.1706286853281501E-16
1PROGRAM * FORCE (Gradient of the energy)
SA-MCSCF information from 5103.1
Orbitals from record 3000.2
Number of active orbitals: 17 ( 17 )
Number of occupied orbitals: 17 ( 17 )
Number of electrons= 3 Doublet Space symmetry=1 Wavefunction type: SA-MCSCF
End of calculation of the energy gradient ,IREST= 0
SA-MC GRADIENT FOR STATE 3.1
Atom dE/dx dE/dy dE/dz
1 -0.010218653 -0.014431818 0.000000000
2 0.002415038 0.002459917 0.000000000
3 0.007803615 0.011971901 0.000000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 30 7.84 600 500 700 960 900 950 970 1000 1100 1400
BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210 1080 1600 129 1650 1700 1380 5101
V H0 H01 AOSYM SMH P2S MOLCAS OPER JKOP CPSAMC
5102 5103 5104 5105 5106 5107 5108 5109 5110 5111
CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC
2 6 0.41 700 1000 3001 3013 3002 3000
GEOM BASIS MCSCF RHF MCSCF MCSCF
PROGRAMS * TOTAL FORCES FORCES FORCES MULTI MULTI MULTI MULTI HF-SCF MULTI INT
CPU TIMES * 1425.36 0.04 0.04 0.04 136.53 650.60 608.22 14.85 0.02 14.72 0.08
REAL TIME * 1434.82 SEC
DISK USED * 67.10 MB
SF USED * 15.86 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
*** E3 derivative;
GRADX(1:3) / AU = -0.1021865253021742E-01
0.2415037739887407E-02
0.7803614790324834E-02
GRADY(1:3) / AU = -0.1443181826111301E-01
0.2459916919958432E-02
0.1197190134116435E-01
GRADZ(1:3) / AU = -0.4534853540350025E-16
0.1269198622904609E-16
0.2723827829170290E-16
1PROGRAM * FORCE (Gradient of the energy)
SA-MCSCF information from 5104.1
Orbitals from record 3000.2
Number of active orbitals: 17 ( 17 )
Number of occupied orbitals: 17 ( 17 )
Number of electrons= 3 Doublet Space symmetry=1 Wavefunction type: SA-MCSCF
End of calculation of the energy gradient ,IREST= 0
SA-MC GRADIENT FOR STATE 4.1
Atom dE/dx dE/dy dE/dz
1 0.006054167 -0.003222610 0.000000000
2 -0.015300023 0.010860132 0.000000000
3 0.009245857 -0.007637522 0.000000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 30 7.84 600 500 700 960 900 950 970 1000 1100 1400
BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210 1080 1600 129 1650 1700 1380 5101
V H0 H01 AOSYM SMH P2S MOLCAS OPER JKOP CPSAMC
5102 5103 5104 5105 5106 5107 5108 5109 5110 5111
CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC
2 6 0.41 700 1000 3001 3013 3002 3000
GEOM BASIS MCSCF RHF MCSCF MCSCF
PROGRAMS * TOTAL FORCES FORCES FORCES FORCES MULTI MULTI MULTI MULTI HF-SCF MULTI
CPU TIMES * 1425.41 0.04 0.04 0.04 0.04 136.53 650.60 608.22 14.85 0.02 14.72
REAL TIME * 1434.87 SEC
DISK USED * 67.10 MB
SF USED * 15.86 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
*** E4 derivative;
GRADX(1:3) / AU = 0.6054166517599757E-02
-0.1530002329185973E-01
0.9245856774264089E-02
GRADY(1:3) / AU = -0.3222609703829597E-02
0.1086013170595967E-01
-0.7637522002139768E-02
GRADZ(1:3) / AU = -0.3908319382255030E-17
0.9486170857352080E-17
-0.1100041095951791E-16
1PROGRAM * FORCE (Gradient of the energy)
SA-MCSCF information from 5105.1
Orbitals from record 3000.2
Number of active orbitals: 17 ( 17 )
Number of occupied orbitals: 17 ( 17 )
Number of electrons= 3 Doublet Space symmetry=1 Wavefunction type: SA-MCSCF
End of calculation of the energy gradient ,IREST= 0
SA-MC DIFF. GRADIENT FOR STATES 2.1 - 1.1
Atom dE/dx dE/dy dE/dz
1 -0.013794710 0.043834792 0.000000000
2 -0.030524763 -0.034002320 0.000000000
3 0.044319472 -0.009832472 0.000000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 30 7.84 600 500 700 960 900 950 970 1000 1100 1400
BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210 1080 1600 129 1650 1700 1380 5101
V H0 H01 AOSYM SMH P2S MOLCAS OPER JKOP CPSAMC
5102 5103 5104 5105 5106 5107 5108 5109 5110 5111
CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC
2 6 0.41 700 1000 3001 3013 3002 3000
GEOM BASIS MCSCF RHF MCSCF MCSCF
PROGRAMS * TOTAL FORCES FORCES FORCES FORCES FORCES MULTI MULTI MULTI MULTI HF-SCF
CPU TIMES * 1425.45 0.04 0.04 0.04 0.04 0.04 136.53 650.60 608.22 14.85 0.02
REAL TIME * 1434.92 SEC
DISK USED * 67.10 MB
SF USED * 15.86 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
*** difference derivative;
GRADX(1:3) / AU = -0.1379470984045515E-01
-0.3052476260118579E-01
0.4431947244164015E-01
GRADY(1:3) / AU = 0.4383479155603279E-01
-0.3400231967637070E-01
-0.9832471879662111E-02
GRADZ(1:3) / AU = -0.2702027556006102E-17
-0.1890924633150406E-17
0.4588708729227323E-17
1PROGRAM * FORCE (Gradient of the energy)
SA-MCSCF information from 5106.1
Orbitals from record 3000.2
Number of active orbitals: 17 ( 17 )
Number of occupied orbitals: 17 ( 17 )
Number of electrons= 3 Doublet Space symmetry=1 Wavefunction type: SA-MCSCF
End of calculation of the energy gradient ,IREST= 0
SA-MC NACME FOR STATES 2.1 - 1.1
Atom dE/dx dE/dy dE/dz
1 -47.784572210 -14.744341241 0.000000000
2 36.706315619 -33.935816770 0.000000000
3 11.078327974 48.680135929 0.000000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 30 7.84 600 500 700 960 900 950 970 1000 1100 1400
BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210 1080 1600 129 1650 1700 1380 5101
V H0 H01 AOSYM SMH P2S MOLCAS OPER JKOP CPSAMC
5102 5103 5104 5105 5106 5107 5108 5109 5110 5111
CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC
2 6 0.41 700 1000 3001 3013 3002 3000
GEOM BASIS MCSCF RHF MCSCF MCSCF
PROGRAMS * TOTAL FORCES FORCES FORCES FORCES FORCES FORCES MULTI MULTI MULTI MULTI
CPU TIMES * 1425.50 0.04 0.04 0.04 0.04 0.04 0.04 136.53 650.60 608.22 14.85
REAL TIME * 1434.97 SEC
DISK USED * 67.10 MB
SF USED * 15.86 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
*** 1-2 derivative coupling;
GRADX(1:3) / AU = -0.4778457220987576E+02
0.3670631561856218E+02
0.1107832797356848E+02
GRADY(1:3) / AU = -0.1474434124061375E+02
-0.3393581677007185E+02
0.4868013592901225E+02
GRADZ(1:3) / AU = -0.3306766072109790E-14
-0.7082615033072426E-14
0.1039983533070873E-13
1PROGRAM * FORCE (Gradient of the energy)
SA-MCSCF information from 5107.1
Orbitals from record 3000.2
Number of active orbitals: 17 ( 17 )
Number of occupied orbitals: 17 ( 17 )
Number of electrons= 3 Doublet Space symmetry=1 Wavefunction type: SA-MCSCF
End of calculation of the energy gradient ,IREST= 0
SA-MC NACME FOR STATES 3.1 - 1.1
Atom dE/dx dE/dy dE/dz
1 0.068387278 0.074039886 0.000000000
2 0.072831111 -0.200998400 0.000000000
3 0.019535884 0.095614828 0.000000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 30 7.84 600 500 700 960 900 950 970 1000 1100 1400
BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210 1080 1600 129 1650 1700 1380 5101
V H0 H01 AOSYM SMH P2S MOLCAS OPER JKOP CPSAMC
5102 5103 5104 5105 5106 5107 5108 5109 5110 5111
CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC
2 6 0.41 700 1000 3001 3013 3002 3000
GEOM BASIS MCSCF RHF MCSCF MCSCF
PROGRAMS * TOTAL FORCES FORCES FORCES FORCES FORCES FORCES FORCES MULTI MULTI MULTI
CPU TIMES * 1425.55 0.04 0.04 0.04 0.04 0.04 0.04 0.04 136.53 650.60 608.22
REAL TIME * 1435.02 SEC
DISK USED * 67.10 MB
SF USED * 15.86 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
*** 1-3 derivative coupling;
GRADX(1:3) / AU = 0.6838727771822417E-01
0.7283111115511512E-01
0.1953588364050967E-01
GRADY(1:3) / AU = 0.7403988608002279E-01
-0.2009984000420696E+00
0.9561482753985706E-01
GRADZ(1:3) / AU = 0.2829111773054875E-16
0.6932073286216471E-16
-0.7126850683217335E-16
1PROGRAM * FORCE (Gradient of the energy)
SA-MCSCF information from 5108.1
Orbitals from record 3000.2
Number of active orbitals: 17 ( 17 )
Number of occupied orbitals: 17 ( 17 )
Number of electrons= 3 Doublet Space symmetry=1 Wavefunction type: SA-MCSCF
End of calculation of the energy gradient ,IREST= 0
SA-MC NACME FOR STATES 4.1 - 1.1
Atom dE/dx dE/dy dE/dz
1 0.013007551 0.249761091 0.000000000
2 0.043804493 0.002286907 0.000000000
3 -0.025488133 -0.091505121 0.000000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 30 7.84 600 500 700 960 900 950 970 1000 1100 1400
BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210 1080 1600 129 1650 1700 1380 5101
V H0 H01 AOSYM SMH P2S MOLCAS OPER JKOP CPSAMC
5102 5103 5104 5105 5106 5107 5108 5109 5110 5111
CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC
2 6 0.41 700 1000 3001 3013 3002 3000
GEOM BASIS MCSCF RHF MCSCF MCSCF
PROGRAMS * TOTAL FORCES FORCES FORCES FORCES FORCES FORCES FORCES FORCES MULTI MULTI
CPU TIMES * 1425.59 0.03 0.04 0.04 0.04 0.04 0.04 0.04 0.04 136.53 650.60
REAL TIME * 1435.07 SEC
DISK USED * 67.10 MB
SF USED * 15.86 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
*** 1-4 derivative coupling;
GRADX(1:3) / AU = 0.1300755142290182E-01
0.4380449311247359E-01
-0.2548813251274716E-01
GRADY(1:3) / AU = 0.2497610913202710E+00
0.2286906757671483E-02
-0.9150512126720571E-01
GRADZ(1:3) / AU = 0.1425192534272213E-15
-0.3612631660300076E-16
0.9544488213829591E-16
1PROGRAM * FORCE (Gradient of the energy)
SA-MCSCF information from 5109.1
Orbitals from record 3000.2
Number of active orbitals: 17 ( 17 )
Number of occupied orbitals: 17 ( 17 )
Number of electrons= 3 Doublet Space symmetry=1 Wavefunction type: SA-MCSCF
End of calculation of the energy gradient ,IREST= 0
SA-MC NACME FOR STATES 3.1 - 2.1
Atom dE/dx dE/dy dE/dz
1 0.063784647 0.014410872 0.000000000
2 -0.187938187 0.073912529 0.000000000
3 0.154974604 0.070900189 0.000000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 30 7.84 600 500 700 960 900 950 970 1000 1100 1400
BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210 1080 1600 129 1650 1700 1380 5101
V H0 H01 AOSYM SMH P2S MOLCAS OPER JKOP CPSAMC
5102 5103 5104 5105 5106 5107 5108 5109 5110 5111
CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC
2 6 0.41 700 1000 3001 3013 3002 3000
GEOM BASIS MCSCF RHF MCSCF MCSCF
PROGRAMS * TOTAL FORCES FORCES FORCES FORCES FORCES FORCES FORCES FORCES FORCES MULTI
CPU TIMES * 1425.63 0.04 0.03 0.04 0.04 0.04 0.04 0.04 0.04 0.04 136.53
REAL TIME * 1435.12 SEC
DISK USED * 67.10 MB
SF USED * 15.86 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
*** 2-3 derivative coupling;
GRADX(1:3) / AU = 0.6378464678209025E-01
-0.1879381872215257E+00
0.1549746044458213E+00
GRADY(1:3) / AU = 0.1441087180465356E-01
0.7391252937597770E-01
0.7090018884834756E-01
GRADZ(1:3) / AU = 0.3910393044976859E-16
0.1200322839272271E-15
-0.2674102656013097E-16
1PROGRAM * FORCE (Gradient of the energy)
SA-MCSCF information from 5110.1
Orbitals from record 3000.2
Number of active orbitals: 17 ( 17 )
Number of occupied orbitals: 17 ( 17 )
Number of electrons= 3 Doublet Space symmetry=1 Wavefunction type: SA-MCSCF
End of calculation of the energy gradient ,IREST= 0
SA-MC NACME FOR STATES 4.1 - 2.1
Atom dE/dx dE/dy dE/dz
1 0.118987301 0.041069593 0.000000000
2 -0.066551321 -0.017863126 0.000000000
3 -0.211672771 0.006237176 0.000000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 30 7.84 600 500 700 960 900 950 970 1000 1100 1400
BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210 1080 1600 129 1650 1700 1380 5101
V H0 H01 AOSYM SMH P2S MOLCAS OPER JKOP CPSAMC
5102 5103 5104 5105 5106 5107 5108 5109 5110 5111
CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC
2 6 0.41 700 1000 3001 3013 3002 3000
GEOM BASIS MCSCF RHF MCSCF MCSCF
PROGRAMS * TOTAL FORCES FORCES FORCES FORCES FORCES FORCES FORCES FORCES FORCES FORCES
CPU TIMES * 1425.68 0.05 0.04 0.03 0.04 0.04 0.04 0.04 0.04 0.04 0.04
REAL TIME * 1435.17 SEC
DISK USED * 67.10 MB
SF USED * 15.86 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
*** 2-4 derivative coupling;
GRADX(1:3) / AU = 0.1189873014691707E+00
-0.6655132084331078E-01
-0.2116727714840405E+00
GRADY(1:3) / AU = 0.4106959329495263E-01
-0.1786312640259187E-01
0.6237176481255984E-02
GRADZ(1:3) / AU = 0.2307546387169769E-16
0.1074932880363458E-15
-0.9425730265027980E-16
1PROGRAM * FORCE (Gradient of the energy)
SA-MCSCF information from 5111.1
Orbitals from record 3000.2
Number of active orbitals: 17 ( 17 )
Number of occupied orbitals: 17 ( 17 )
Number of electrons= 3 Doublet Space symmetry=1 Wavefunction type: SA-MCSCF
End of calculation of the energy gradient ,IREST= 0
SA-MC NACME FOR STATES 4.1 - 3.1
Atom dE/dx dE/dy dE/dz
1 -9.298177695 13.717373937 0.000000000
2 -6.986624632 -14.810984075 0.000000000
3 16.284035644 1.093307664 0.000000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 30 7.84 600 500 700 960 900 950 970 1000 1100 1400
BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210 1080 1600 129 1650 1700 1380 5101
V H0 H01 AOSYM SMH P2S MOLCAS OPER JKOP CPSAMC
5102 5103 5104 5105 5106 5107 5108 5109 5110 5111
CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC
2 6 0.41 700 1000 3001 3013 3002 3000
GEOM BASIS MCSCF RHF MCSCF MCSCF
PROGRAMS * TOTAL FORCES FORCES FORCES FORCES FORCES FORCES FORCES FORCES FORCES FORCES
CPU TIMES * 1425.73 0.04 0.05 0.04 0.03 0.04 0.04 0.04 0.04 0.04 0.04
REAL TIME * 1435.21 SEC
DISK USED * 67.10 MB
SF USED * 15.86 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
*** 3-4 derivative coupling;
GRADX(1:3) / AU = -0.9298177694546254E+01
-0.6986624631521003E+01
0.1628403564396608E+02
GRADY(1:3) / AU = 0.1371737393712985E+02
-0.1481098407456240E+02
0.1093307664354615E+01
GRADZ(1:3) / AU = 0.3088517281945730E-13
-0.4209410813528756E-13
0.1121062577554746E-13
PROGRAM * MATROP
Orbitals WFN read from record 3000.2 Type=MCSCF/NATURAL (state averaged)
Matrix WFN written to file wfn.dat
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 30 7.84 600 500 700 960 900 950 970 1000 1100 1400
BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210 1080 1600 129 1650 1700 1380 5101
V H0 H01 AOSYM SMH P2S MOLCAS OPER JKOP CPSAMC
5102 5103 5104 5105 5106 5107 5108 5109 5110 5111
CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC
2 6 0.41 700 1000 3001 3013 3002 3000
GEOM BASIS MCSCF RHF MCSCF MCSCF
PROGRAMS * TOTAL MATROP FORCES FORCES FORCES FORCES FORCES FORCES FORCES FORCES FORCES
CPU TIMES * 1425.74 0.01 0.04 0.05 0.04 0.03 0.04 0.04 0.04 0.04 0.04
REAL TIME * 1435.26 SEC
DISK USED * 67.10 MB
SF USED * 15.86 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
ILLEGAL COMMAND ~
MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI
MULTI MULTI
-1.18138088 -1.24333443 -1.24389479 -1.51300741 -1.51346446 -1.18138088 -1.24333443 -1.24389479
-1.51300741 -1.51346446
**********************************************************************************************************************************
Variable memory released
-------------- next part --------------
MPP nodes nproc
ac39 8
ga_uses_ma=false, calling ma_init with nominal heap. Any -G option will be ignored.
Primary working directories: /jobfs/s01/708366.ac-pbs
Secondary working directories: /jobfs/s01/708366.ac-pbs
blaslib=default
MPP tuning parameters: Latency= 1000 Microseconds, Broadcast speed= 20 MB/sec
default implementation of scratch files=sf
Including file /opt/molpro/molpro2002.6nf1/lib/molproi.rc
***,H3 4states
geomtyp=xyz
gprint,orbitals,civector
geomtyp=xyz
geometry={nosym;noorient;
3
a comment
H ,-0.2849114349501305E+00,-0.1060749401247220E+01, 0.1417178962199841E-07
H ,-0.7791314742919284E+00, 0.7763250865977057E+00, 0.1417178962199840E-07
H , 0.1064042909242054E+01, 0.2844243146495096E+00, 0.1417178962199840E-07
}
basis
default=6-311G**
end
!matrop
! read,wfn,orb,natural
! include wfn.dat
! save,wfn,3000.2,orbitals
multi
occ,15
pspace,1.0
wf,3,1,1
state,5
weight,1,1,1,1,0.1
start,3000.2
accuracy,gradient=1.0e-8,step=1.0e-4,energy=1.0e-8
noextra
maxiter, 40;
iterations;dont,internal,1,5;end;
iterations;uncouple,5,to,10;end;
orbitals,3001.2
average(1)=(energy(1)+energy(2))/2
hf
wf,3,1,1
orbitals,3013.2
multi
occ,15
pspace,1.0
wf,3,1,1
state,5
weight,1,1,1,1,0.1
start,3013.2
accuracy,gradient=1.0e-8,step=1.0e-4,energy=1.0e-8
noextra
maxiter, 40;
iterations;dont,internal,1,5;end;
iterations;uncouple,5,to,10;end;
orbitals,3002.2
average(2)=(energy(1)+energy(2))/2
show[6,e23.16], energy(1);
show[6,e23.16], energy(2);
show[6,e23.16], energy(3);
show[6,e23.16], energy(4);
show[6,e23.16], average(1);
show[6,e23.16], average(2);
IF(average(1).LT.average(2))THEN
text, doing if;
multi
occ,15
pspace,1.0
wf,3,1,1
state,5
weight,1,1,1,1,0.1
start,3001.2
accuracy,gradient=1.0e-8,step=1.0e-4,energy=1.0e-8
noextra
maxiter, 40;
iterations;dont,internal,1,5;end;
iterations;uncouple,5,to,10;end;
orbitals,3000.2
cpmcscf, grad,1.1,spin=0.5,accu=1.d-11,save=5101.1
cpmcscf, grad,2.1,spin=0.5,accu=1.d-11,save=5102.1
cpmcscf, grad,3.1,spin=0.5,accu=1.d-11,save=5103.1
cpmcscf, grad,4.1,spin=0.5,accu=1.d-11,save=5104.1
cpmcscf, dgrad,1.1,2.1, accu=1.d-11,save=5105.1
ELSE
text, doing else;
multi
occ,15
pspace,1.0
wf,3,1,1
state,5
weight,1,1,1,1,0.1
start,3002.2
accuracy,gradient=1.0e-8,step=1.0e-4,energy=1.0e-8
noextra
maxiter, 40;
iterations;dont,internal,1,5;end;
iterations;uncouple,5,to,10;end;
orbitals,3000.2
cpmcscf, grad,1.1,spin=0.5,accu=1.d-11,save=5101.1
cpmcscf, grad,2.1,spin=0.5,accu=1.d-11,save=5102.1
cpmcscf, grad,3.1,spin=0.5,accu=1.d-11,save=5103.1
cpmcscf, grad,4.1,spin=0.5,accu=1.d-11,save=5104.1
cpmcscf, dgrad,1.1,2.1, accu=1.d-11,save=5105.1
ENDIF
multi
occ,15
pspace,1.0
wf,3,1,1
state,5
weight,1,1,1,1,0.1
start,3000.2
accuracy,gradient=1.0e-8,step=1.0e-4,energy=1.0e-8
noextra
maxiter, 40;
iterations;dont,internal,1,5;end;
iterations;uncouple,5,to,10;end;
orbitals,3000.2
cpmcscf, nacm, 1.1,2.1, accu=1.d-11,save=5106.1
cpmcscf, nacm, 1.1,3.1, accu=1.d-11,save=5107.1
cpmcscf, nacm, 1.1,4.1, accu=1.d-11,save=5108.1
cpmcscf, nacm, 2.1,3.1, accu=1.d-11,save=5109.1
cpmcscf, nacm, 2.1,4.1, accu=1.d-11,save=5110.1
multi
occ,15
pspace,1.0
wf,3,1,1
state,5
weight,1,1,1,1,0.1
start,3000.2
accuracy,gradient=1.0e-8,step=1.0e-4,energy=1.0e-8
noextra
maxiter, 40;
iterations;dont,internal,1,5;end;
iterations;uncouple,5,to,10;end;
orbitals,3000.2
cpmcscf, nacm, 3.1,4.1, accu=1.d-11,save=5111.1
text, E1 value;
show[6,e23.16], energy(1);
text, E2 value;
show[6,e23.16], energy(2);
text, E3 value;
show[6,e23.16], energy(3);
text, E4 value;
show[6,e23.16], energy(4);
forces;samc,5101.1;
varsav;
text, E1 derivative;
show[6,e23.16], gradx;
show[6,e23.16], grady;
show[6,e23.16], gradz;
forces;samc,5102.1;
varsav;
text, E2 derivative;
show[6,e23.16], gradx;
show[6,e23.16], grady;
show[6,e23.16], gradz;
forces;samc,5103.1;
varsav;
text, E3 derivative;
show[6,e23.16], gradx;
show[6,e23.16], grady;
show[6,e23.16], gradz;
forces;samc,5104.1;
varsav;
text, E4 derivative;
show[6,e23.16], gradx;
show[6,e23.16], grady;
show[6,e23.16], gradz;
forces;samc,5105.1;
varsav;
text, difference derivative;
show[6,e23.16], gradx;
show[6,e23.16], grady;
show[6,e23.16], gradz;
forces;samc,5106.1;
varsav;
text, 1-2 derivative coupling;
show[6,e23.16], gradx;
show[6,e23.16], grady;
show[6,e23.16], gradz;
forces;samc,5107.1;
varsav;
text, 1-3 derivative coupling;
show[6,e23.16], gradx;
show[6,e23.16], grady;
show[6,e23.16], gradz;
forces;samc,5108.1;
varsav;
text, 1-4 derivative coupling;
show[6,e23.16], gradx;
show[6,e23.16], grady;
show[6,e23.16], gradz;
forces;samc,5109.1;
varsav;
text, 2-3 derivative coupling;
show[6,e23.16], gradx;
show[6,e23.16], grady;
show[6,e23.16], gradz;
forces;samc,5110.1;
varsav;
text, 2-4 derivative coupling;
show[6,e23.16], gradx;
show[6,e23.16], grady;
show[6,e23.16], gradz;
forces;samc,5111.1;
varsav;
text, 3-4 derivative coupling;
show[6,e23.16], gradx;
show[6,e23.16], grady;
show[6,e23.16], gradz;
matrop,
load,wfn,orb,3000.2
write,wfn,wfn.dat,new
~
Variables initialized (306), CPU time= 0.01 sec
Default parameters read. Elapsed time= 0.12 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University College Cardiff Consultants Limited, 2004
Version 2002.6 linked 25 Oct 2005 21:43:05
**********************************************************************************************************************************
LABEL * H3 4STATES
Linux-2.6.5-7.199-sn2/ac39(ia64) 64 bit mpp version DATE: 21-Nov-05 TIME: 16:30:45
**********************************************************************************************************************************
Installed patches: absoft_opt1 absoft_quad acml altix_reshape amd64_ifc_i8_blas4a ampr
blas_mkl_ia32 bug594 cardiff_doc cardiff_driver cidps_orthp ciexit
cioccsym citation compress config_pathscale configure_xeon corlsi
darwin_conf defbas_update dft_orbital_hi displace4 doc_module1 doc_module2
dplace enest_dummy erel_variables fujitsu-ssl2 fujitsu_conf ga_conflict2
hpux1131 ia64_efc81 ia64_static ia64root_check ifc_bug lapack_init
lapi_configure largefiles lsint merge_orbdom mkl60 mkl61
modelopt molden_orbital_normalization mpputil mxm_fujitsu mxmsu natorb
nec_parse opteron2 opteron6 opteron_conf opteron_parse2 orbdom_format
parse_i686_i4_compat parse_ia64 parse_x86_64_i4 patcher_printf pathf90 pbs_nodelist
pname_intsize posinp project_dav prop_qm pseudo_libmol2 readop_multipole_nps
riblcc_inout rpm_key scfocc scfocc2 sse2 sun_forte8
sx_updates uncompress updui_trap_overflow wrapper_makefile
**********************************************************************************************************************************
SETTING GEOMTYP = XYZ
SETTING GEOMTYP = XYZ
SETTING BASIS = 6-311G**
Variable memory set to 7272727 words, buffer space 230000 words
Using spherical harmonics
Library entry H S 6-311G selected for orbital group 1
Library entry H P 6-311G** selected for orbital group 1
1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Point group C1
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 H 1.00 -0.538404543 -2.004525711 0.000000000
2 H 1.00 -1.472344995 1.467041692 0.000000000
3 H 1.00 2.010749539 0.537484019 0.000000000
NUCLEAR CHARGE: 3
NUMBER OF PRIMITIVE AOS: 24
NUMBER OF SYMMETRY AOS: 24
NUMBER OF CONTRACTIONS: 18 ( 18A )
NUMBER OF CORE ORBITALS: 0 ( 0A )
NUMBER OF VALENCE ORBITALS: 3 ( 3A )
NUCLEAR REPULSION ENERGY 0.83333441
EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2
Eigenvalues of metric
1 0.837E-01 0.838E-01 0.113E+00 0.411E+00 0.412E+00 0.727E+00 0.937E+00 0.938E+00
Contracted 2-electron integrals neglected if value below 1.0D-11
AO integral compression algorithm 1 Integral accuracy 1.0D-11
2.097 MB (compressed) written to integral file ( 86.7%)
Node minimum: 0.262 MB, node maximum: 0.262 MB
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1848. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1848 RECORD LENGTH: 524288
Memory used in sort: 0.56 MW
SORT1 READ 20817. AND WROTE 1240. INTEGRALS IN 1 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.02 SEC
SORT2 READ 8781. AND WROTE 14706. INTEGRALS IN 8 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.01 SEC
Node minimum: 1764. Node maximum: 1914. integrals
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 2.98 600 500 700 960 900 950 970 1000 1100 1400
BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210 1080 1600 129 1650 1700
V H0 H01 AOSYM SMH P2S MOLCAS OPER
PROGRAMS * TOTAL INT
CPU TIMES * 0.24 0.08
REAL TIME * 0.96 SEC
DISK USED * 33.64 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) S.T. Elbert (1988)
Number of active orbitals: 15 ( 15 )
Number of external orbitals: 3 ( 3 )
State symmetry 1
Number of electrons: 3 Spin symmetry=Doublet Space symmetry=1
Number of states: 5
Number of CSFs: 1120 ( 1575 determinants, 1575 intermediate states)
Iteration controls:
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39
DIAGCI T F F F T T T T T T F F F F F F F F F F F F F F F F F F F F F F F F F F F F F
UNCOUPLE F F F F T T T T T T F F F F F F F F F F F F F F F F F F F F F F F F F F F F F
WERNER T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T
INTERNAL F T T T F T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T
Wavefunction dump at record 3001.2
Convergence thresholds 0.10E-07 (gradient) 0.10E-07 (energy) 0.10E-03 (step length)
Weight factors for state symmetry 1: 0.24390 0.24390 0.24390 0.24390 0.02439
Number of orbital rotations 45 ( 0 Core/Active 0 Core/Virtual 0 Active/Active 45 Active/Virtual)
Total number of variables = 7920
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 78 7 0 -1.37264990 -1.37325837 -0.00060847 0.01542733 0.00000056 0.00035338 0.21D+00 0.85
2 118 11 0 -1.37325521 -1.37325526 -0.00000005 0.00004601 0.00000000 0.00000002 0.24D-02 2.38
3 120 11 0 -1.37325526 -1.37325526 0.00000000 0.00000001 0.00000000 0.00000000 0.15D-05 3.92
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.82D-13
First order spin density matrix for state 1.1 saved on record 3001.2 (density set 1)
First order charge density matrix for state 1.1 saved on record 3001.2 (density set 2)
First order spin density matrix for state 2.1 saved on record 3001.2 (density set 3)
First order charge density matrix for state 2.1 saved on record 3001.2 (density set 4)
First order spin density matrix for state 3.1 saved on record 3001.2 (density set 5)
First order charge density matrix for state 3.1 saved on record 3001.2 (density set 6)
First order spin density matrix for state 4.1 saved on record 3001.2 (density set 7)
First order charge density matrix for state 4.1 saved on record 3001.2 (density set 8)
First order spin density matrix for state 5.1 saved on record 3001.2 (density set 9)
First order charge density matrix for state 5.1 saved on record 3001.2 (density set10)
Results for state 1.1
---------------------
!MC STATE 1.1 ENERGY -1.51334889
Nuclear energy 0.83333441
Kinetic energy 1.45594823
One electron energy -3.17947649
Two electron energy 0.83279319
Virial ratio 2.03942493
!MC STATE 1.1 DIPOLE MOMENTS: -0.07161519 -0.07116647 0.00000000 a.u. -0.182016 -0.180875 0.000000 Debye
Results for state 2.1
---------------------
!MC STATE 2.1 ENERGY -1.51289250
Nuclear energy 0.83333441
Kinetic energy 1.45702832
One electron energy -3.17864343
Two electron energy 0.83241652
Virial ratio 2.03834118
!MC STATE 2.1 DIPOLE MOMENTS: 0.07191100 0.07146081 0.00000000 a.u. 0.182768 0.181623 0.000000 Debye
Results for state 3.1
---------------------
!MC STATE 3.1 ENERGY -1.24311941
Nuclear energy 0.83333441
Kinetic energy 1.28224289
One electron energy -3.02125823
Two electron energy 0.94480441
Virial ratio 1.96948825
!MC STATE 3.1 DIPOLE MOMENTS: 1.07939901 1.08533557 0.00000000 a.u. 2.743379 2.758467 0.000000 Debye
Results for state 4.1
---------------------
!MC STATE 4.1 ENERGY -1.24292973
Nuclear energy 0.83333441
Kinetic energy 1.28283129
One electron energy -3.02053702
Two electron energy 0.94427288
Virial ratio 1.96889570
!MC STATE 4.1 DIPOLE MOMENTS: -1.09762520 -1.10349186 0.00000000 a.u. -2.789702 -2.804613 0.000000 Debye
Results for state 5.1
---------------------
!MC STATE 5.1 ENERGY -1.18056029
Nuclear energy 0.83333441
Kinetic energy 1.29173561
One electron energy -2.96097483
Two electron energy 0.94708013
Virial ratio 1.91393338
!MC STATE 5.1 DIPOLE MOMENTS: 0.01423374 0.01415414 0.00000000 a.u. 0.036176 0.035974 0.000000 Debye
State-averaged charge density matrix saved on record 3001.2 (density set11)
State-averaged spin density matrix saved on record 3001.2 (density set12)
!MC EXPECT. VALUE <1.1|DMX|1.1> -0.07161519 A.U. -0.18201574 DEBYE
!MC MATR. ELEMENT <2.1|DMX|1.1> 0.07154329 A.U. 0.18183301 DEBYE
!MC EXPECT. VALUE <2.1|DMX|2.1> 0.07191100 A.U. 0.18276756 DEBYE
!MC MATR. ELEMENT <3.1|DMX|1.1> 0.47888801 A.U. 1.21713219 DEBYE
!MC MATR. ELEMENT <3.1|DMX|2.1> 0.46999024 A.U. 1.19451780 DEBYE
!MC EXPECT. VALUE <3.1|DMX|3.1> 1.07939901 A.U. 2.74337895 DEBYE
!MC MATR. ELEMENT <4.1|DMX|1.1> -0.47176529 A.U. -1.19902923 DEBYE
!MC MATR. ELEMENT <4.1|DMX|2.1> 0.47268173 A.U. 1.20135843 DEBYE
!MC MATR. ELEMENT <4.1|DMX|3.1> 1.11469594 A.U. 2.83308891 DEBYE
!MC EXPECT. VALUE <4.1|DMX|4.1> -1.09762520 A.U. -2.78970226 DEBYE
!MC MATR. ELEMENT <5.1|DMX|1.1> 0.42336153 A.U. 1.07600721 DEBYE
!MC MATR. ELEMENT <5.1|DMX|2.1> 0.00045963 A.U. 0.00116818 DEBYE
!MC MATR. ELEMENT <5.1|DMX|3.1> -0.01167458 A.U. -0.02967187 DEBYE
!MC MATR. ELEMENT <5.1|DMX|4.1> 2.07708501 A.U. 5.27907773 DEBYE
!MC EXPECT. VALUE <5.1|DMX|5.1> 0.01423374 A.U. 0.03617618 DEBYE
!MC EXPECT. VALUE <1.1|DMY|1.1> -0.07116647 A.U. -0.18087528 DEBYE
!MC MATR. ELEMENT <2.1|DMY|1.1> -0.07153175 A.U. -0.18180367 DEBYE
!MC EXPECT. VALUE <2.1|DMY|2.1> 0.07146081 A.U. 0.18162337 DEBYE
!MC MATR. ELEMENT <3.1|DMY|1.1> -0.47261252 A.U. -1.20118253 DEBYE
!MC MATR. ELEMENT <3.1|DMY|2.1> 0.47349496 A.U. 1.20342533 DEBYE
!MC EXPECT. VALUE <3.1|DMY|3.1> 1.08533557 A.U. 2.75846719 DEBYE
!MC MATR. ELEMENT <4.1|DMY|1.1> -0.47536067 A.U. -1.20816717 DEBYE
!MC MATR. ELEMENT <4.1|DMY|2.1> -0.46642885 A.U. -1.18546624 DEBYE
!MC MATR. ELEMENT <4.1|DMY|3.1> -1.06858373 A.U. -2.71589104 DEBYE
!MC EXPECT. VALUE <4.1|DMY|4.1> -1.10349186 A.U. -2.80461284 DEBYE
!MC MATR. ELEMENT <5.1|DMY|1.1> 0.00044872 A.U. 0.00114046 DEBYE
!MC MATR. ELEMENT <5.1|DMY|2.1> -0.42969242 A.U. -1.09209766 DEBYE
!MC MATR. ELEMENT <5.1|DMY|3.1> -2.08972836 A.U. -5.31121179 DEBYE
!MC MATR. ELEMENT <5.1|DMY|4.1> -0.01189176 A.U. -0.03022386 DEBYE
!MC EXPECT. VALUE <5.1|DMY|5.1> 0.01415414 A.U. 0.03597389 DEBYE
NATURAL ORBITALS
----------------
Orb Occ Energy Coefficients
1 1s 1 1s 1 1s 1 2px 1 2py 1 2pz 2 1s 2 1s 2 1s 2 2px
2 2py 2 2pz 3 1s 3 1s 3 1s 3 2px 3 2py 3 2pz
1.1 1.39585 -0.368853 0.114678 0.231726 0.184024 0.004452 0.016690 0.000000 0.114657 0.231552 0.184495 0.012176
-0.012214 0.000000 0.114632 0.231371 0.184958 -0.016627 -0.004474 0.000000
2.1 0.78007 -0.121302 -0.050008 -0.098144 -0.140493 0.016452 -0.004444 0.000000 -0.135709 -0.265982 -0.382232 0.008739
0.008893 0.000000 0.185572 0.363216 0.524022 0.001028 -0.004410 0.000000
3.1 0.77504 -0.120293 0.185644 0.363812 0.524146 0.004417 -0.001184 0.000000 -0.136038 -0.266237 -0.385076 -0.008760
-0.008760 0.000000 -0.049458 -0.096660 -0.140363 0.004382 -0.016335 0.000000
4.1 0.01551 0.560317 -0.196798 -0.606426 0.553391 0.030355 0.102940 0.000000 -0.209438 -0.654933 0.637193 0.079577
-0.071924 0.000000 -0.222150 -0.703649 0.721149 -0.104024 -0.025110 0.000000
5.1 0.01392 0.450794 -0.092995 -0.354311 0.622115 0.073756 -0.023322 0.000000 0.237468 0.899750 -1.564855 0.010712
0.002615 0.000000 -0.139885 -0.531580 0.929235 0.022088 -0.064156 0.000000
6.1 0.01392 0.451192 -0.230599 -0.864865 1.477784 -0.031990 0.009577 0.000000 0.013742 0.062725 -0.141114 -0.053546
-0.064611 0.000000 0.177250 0.682539 -1.220137 0.001087 -0.051634 0.000000
7.1 0.00134 1.168046 -0.070893 0.288476 -0.273493 0.126692 0.532204 0.000000 -0.070665 0.283679 -0.263953 0.357928
-0.396996 0.000000 -0.070369 0.277992 -0.252669 -0.496788 -0.146132 0.000000
8.1 0.00123 1.405499 -0.001482 -0.021900 0.053689 0.612404 -0.255218 0.000000 -0.001209 -0.078031 0.167773 0.138635
0.535645 0.000000 -0.002216 0.125543 -0.245972 -0.356682 -0.283615 0.000000
9.1 0.00121 1.407674 -0.001942 -0.109427 0.231853 -0.265415 -0.329819 0.000000 -0.001042 0.092649 -0.180932 0.559354
0.126168 0.000000 -0.001281 0.039856 -0.073089 -0.291111 0.601740 0.000000
10.1 0.00043 1.470558 0.000000 0.000000 0.000000 0.000000 0.000000 0.564290 0.000000 0.000000 0.000000 0.000000
0.000000 0.572749 0.000000 0.000000 0.000000 0.000000 0.000000 0.581615
11.1 0.00034 1.555076 0.000000 0.000000 0.000000 0.000000 0.000000 -0.215458 0.000000 0.000000 0.000000 0.000000
0.000000 -0.585707 0.000000 0.000000 0.000000 0.000000 0.000000 0.786264
12.1 0.00034 1.555321 0.000000 0.000000 0.000000 0.000000 0.000000 0.797042 0.000000 0.000000 0.000000 0.000000
0.000000 -0.573608 0.000000 0.000000 0.000000 0.000000 0.000000 -0.208878
13.1 0.00034 1.666007 -0.000407 -0.000339 0.001597 0.568677 -0.148761 0.000000 0.000827 0.000692 -0.003238 -0.422589
-0.413135 0.000000 -0.000420 -0.000352 0.001641 -0.157154 0.572795 0.000000
14.1 0.00023 1.818637 -0.008745 -0.036725 0.121485 0.474060 0.075332 0.000000 -0.022549 -0.099317 0.326037 0.593767
-0.147056 0.000000 0.029707 0.137575 -0.448193 0.723771 0.079300 0.000000
15.1 0.00023 1.820549 -0.029777 -0.136499 0.448203 0.068335 0.726322 0.000000 0.020984 0.101327 -0.330158 -0.148164
0.600632 0.000000 0.007197 0.036718 -0.118719 0.072314 0.464721 0.000000
Natural orbital dump (state averaged) at molpro section 3001.2 (Orbital set 2)
CI vector
---------
2+0000000000000 0.8310983 -0.0003550 -0.0035855 0.5019988 0.0015617
20+000000000000 0.0003544 0.8302989 0.5030050 0.0035987 -0.0015456
+02000000000000 -0.2221689 0.2209669 -0.3993127 0.3970524 0.6797253
+20000000000000 0.2234117 -0.2222130 0.4053014 -0.4030108 0.6726394
++-000000000000 -0.2213176 -0.2231793 0.3998087 0.4027836 0.0000027
+-+000000000000 0.2212057 0.2230763 -0.3995651 -0.4025378 -0.0000037
02+000000000000 -0.0001294 -0.3097076 0.1921106 0.0013763 -0.0020703
0+2000000000000 -0.3084833 0.0001346 -0.0013724 0.1924029 0.0020816
200+00000000000 -0.0019810 0.0019710 -0.0066313 0.0065542 -0.1754487
++0-00000000000 0.0092078 -0.0000094 0.0008666 -0.1205529 0.0040531
+0+-00000000000 0.0000005 0.0139138 -0.1155262 -0.0008210 -0.0040406
20000+000000000 0.0222881 -0.0279658 0.1062694 -0.0830696 -0.0117316
2000+0000000000 -0.0280900 -0.0223212 0.0836178 0.1061025 0.0013592
+-0+00000000000 0.0205312 -0.0000030 -0.0006314 0.0890282 -0.0014436
+0-+00000000000 0.0000121 0.0149277 0.0867666 0.0006253 0.0014440
+0+00-000000000 0.0039429 -0.0328832 -0.0489812 0.0043816 0.0866916
++00-0000000000 -0.0039330 0.0334667 0.0426536 -0.0039767 0.0865872
+0+0-0000000000 0.0335090 0.0038105 0.0055831 0.0417182 0.0691422
++000-000000000 0.0339455 0.0039380 0.0045909 0.0351736 -0.0688748
+00002000000000 0.0022050 0.0051863 0.0273703 0.0126726 -0.0564875
+00020000000000 -0.0029133 -0.0045156 -0.0247211 -0.0154504 -0.0564629
-+00+0000000000 -0.0006764 0.0074286 -0.0230059 0.0025067 -0.0516110
-0+00+000000000 0.0008586 -0.0090140 0.0244110 -0.0022706 -0.0515403
TOTAL ENERGIES -1.51334889 -1.51289250 -1.24311941
-1.24292973 -1.18056029
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 3.46 600 500 700 960 900 950 970 1000 1100 1400
BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210 1080 1600 129 1650 1700 1380
V H0 H01 AOSYM SMH P2S MOLCAS OPER JKOP
2 3 0.28 700 1000 3001
GEOM BASIS MCSCF
PROGRAMS * TOTAL MULTI INT
CPU TIMES * 5.24 4.99 0.08
REAL TIME * 6.14 SEC
DISK USED * 33.64 MB
SF USED * 5.21 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
SETTING AVERAGE(1) = -1.51312070 HARTREE
1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner
NUMBER OF ELECTRONS: 2+ 1- SPACE SYMMETRY=1 SPIN SYMMETRY=Doublet
CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-07 (Energy)
MAX. NUMBER OF ITERATIONS: 60
INTERPOLATION TYPE: DIIS
INTERPOLATION STEPS: 2 (START) 1 (STEP)
LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN)
Molecular orbitals read from record 3001.2 Type=MCSCF/NATURAL (state averaged)
Molecular orbital dump at record 3013.2
ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS
1 0.000D+00 0.000D+00 -1.39154504 2.044501 -0.721930 -0.715900 0.000000 0
2 0.000D+00 0.844D-02 -1.40628253 1.986456 -0.327108 -0.481694 0.000000 1
3 0.707D-02 0.353D-02 -1.41134209 1.966335 -0.241471 -0.327899 0.000000 2
4 0.515D-02 0.233D-02 -1.41649011 1.945786 -0.165832 -0.204675 0.000000 3
5 0.683D-02 0.165D-02 -1.41961246 1.925174 -0.069378 -0.066958 0.000000 4
6 0.933D-02 0.747D-03 -1.41939106 1.939806 -0.178988 -0.102640 0.000000 5
7 0.279D-02 0.889D-03 -1.41990027 1.930145 -0.117337 -0.048467 0.000000 6
8 0.265D-02 0.160D-03 -1.41991666 1.931056 -0.130507 -0.039581 0.000000 7
9 0.595D-03 0.311D-04 -1.41991716 1.931074 -0.132371 -0.036094 0.000000 8
10 0.164D-03 0.538D-05 -1.41991716 1.931023 -0.131807 -0.036013 0.000000 9
11 0.165D-04 0.316D-05 -1.41991717 1.931045 -0.131974 -0.036093 0.000000 9
12 0.740D-05 0.629D-06 -1.41991717 1.931050 -0.132006 -0.036100 0.000000 7
13 0.963D-06 0.119D-06 -1.41991717 1.931050 -0.132006 -0.036096 0.000000 0
Final alpha occupancy: 2
Final beta occupancy: 1
!RHF STATE 1.1 ENERGY -1.41991717
Nuclear energy 0.83333441
One-electron energy -3.21877666
Two-electron energy 0.96552509
Virial quotient -1.16565955
!RHF STATE 1.1 DIPOLE MOMENTS: -0.13200603 -0.03609596 0.00000000
ELECTRON ORBITALS
=================
Orb Occ Energy Couls-En Coefficients
1 1s 1 1s 1 1s 1 2px 1 2py 1 2pz 2 1s 2 1s 2 1s 2 2px
2 2py 2 2pz 3 1s 3 1s 3 1s 3 2px 3 2py 3 2pz
1.1 2 -0.4320 -1.5527 0.128103 0.255212 0.291247 -0.002119 0.016743 0.000000 0.128076 0.255110 0.291296 0.006546
-0.015547 0.000000 0.043018 0.082176 0.008907 -0.011679 -0.003139 0.000000
2.1 + -0.4238 -1.4012 -0.046558 -0.090910 -0.195958 0.008116 -0.000081 0.000000 -0.046941 -0.091609 -0.196701 0.006920
0.004110 0.000000 0.232611 0.496832 0.484488 0.006801 0.001782 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 3.46 600 500 700 960 900 950 970 1000 1100 1400
BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210 1080 1600 129 1650 1700 1380
V H0 H01 AOSYM SMH P2S MOLCAS OPER JKOP
2 4 0.31 700 1000 3001 3013
GEOM BASIS MCSCF RHF
PROGRAMS * TOTAL HF-SCF MULTI INT
CPU TIMES * 5.26 0.02 4.99 0.08
REAL TIME * 6.18 SEC
DISK USED * 65.98 MB
SF USED * 5.21 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) S.T. Elbert (1988)
Number of active orbitals: 15 ( 15 )
Number of external orbitals: 3 ( 3 )
State symmetry 1
Number of electrons: 3 Spin symmetry=Doublet Space symmetry=1
Number of states: 5
Number of CSFs: 1120 ( 1575 determinants, 1575 intermediate states)
Iteration controls:
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39
DIAGCI T F F F T T T T T T F F F F F F F F F F F F F F F F F F F F F F F F F F F F F
UNCOUPLE F F F F T T T T T T F F F F F F F F F F F F F F F F F F F F F F F F F F F F F
WERNER T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T
INTERNAL F T T T F T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T
Molecular orbitals read from record 3013.2 Type=RHF/CANONICAL (state 1.1)
Wavefunction dump at record 3002.2
Convergence thresholds 0.10E-07 (gradient) 0.10E-07 (energy) 0.10E-03 (step length)
Weight factors for state symmetry 1: 0.24390 0.24390 0.24390 0.24390 0.02439
Number of orbital rotations 45 ( 0 Core/Active 0 Core/Virtual 0 Active/Active 45 Active/Virtual)
Total number of variables = 7920
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 82 7 0 -1.37094167 -1.37327194 -0.00233028 0.03363057 0.00000230 0.00047588 0.33D+00 0.84
2 114 11 0 -1.37325486 -1.37325526 -0.00000040 0.00013396 0.00000000 0.00000007 0.93D-02 2.38
3 117 11 0 -1.37325526 -1.37325526 0.00000000 0.00000003 0.00000000 0.00000001 0.46D-05 3.91
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.49D-12
First order spin density matrix for state 1.1 saved on record 3002.2 (density set 1)
First order charge density matrix for state 1.1 saved on record 3002.2 (density set 2)
First order spin density matrix for state 2.1 saved on record 3002.2 (density set 3)
First order charge density matrix for state 2.1 saved on record 3002.2 (density set 4)
First order spin density matrix for state 3.1 saved on record 3002.2 (density set 5)
First order charge density matrix for state 3.1 saved on record 3002.2 (density set 6)
First order spin density matrix for state 4.1 saved on record 3002.2 (density set 7)
First order charge density matrix for state 4.1 saved on record 3002.2 (density set 8)
First order spin density matrix for state 5.1 saved on record 3002.2 (density set 9)
First order charge density matrix for state 5.1 saved on record 3002.2 (density set10)
Results for state 1.1
---------------------
!MC STATE 1.1 ENERGY -1.51334889
Nuclear energy 0.83333441
Kinetic energy 1.45594823
One electron energy -3.17947649
Two electron energy 0.83279319
Virial ratio 2.03942493
!MC STATE 1.1 DIPOLE MOMENTS: -0.07161519 -0.07116647 0.00000000 a.u. -0.182016 -0.180875 0.000000 Debye
Results for state 2.1
---------------------
!MC STATE 2.1 ENERGY -1.51289250
Nuclear energy 0.83333441
Kinetic energy 1.45702832
One electron energy -3.17864343
Two electron energy 0.83241652
Virial ratio 2.03834118
!MC STATE 2.1 DIPOLE MOMENTS: 0.07191100 0.07146081 0.00000000 a.u. 0.182768 0.181623 0.000000 Debye
Results for state 3.1
---------------------
!MC STATE 3.1 ENERGY -1.24311941
Nuclear energy 0.83333441
Kinetic energy 1.28224289
One electron energy -3.02125823
Two electron energy 0.94480441
Virial ratio 1.96948825
!MC STATE 3.1 DIPOLE MOMENTS: 1.07939901 1.08533557 0.00000000 a.u. 2.743379 2.758467 0.000000 Debye
Results for state 4.1
---------------------
!MC STATE 4.1 ENERGY -1.24292973
Nuclear energy 0.83333441
Kinetic energy 1.28283129
One electron energy -3.02053702
Two electron energy 0.94427288
Virial ratio 1.96889570
!MC STATE 4.1 DIPOLE MOMENTS: -1.09762520 -1.10349186 0.00000000 a.u. -2.789702 -2.804613 0.000000 Debye
Results for state 5.1
---------------------
!MC STATE 5.1 ENERGY -1.18056029
Nuclear energy 0.83333441
Kinetic energy 1.29173561
One electron energy -2.96097483
Two electron energy 0.94708013
Virial ratio 1.91393338
!MC STATE 5.1 DIPOLE MOMENTS: 0.01423374 0.01415414 0.00000000 a.u. 0.036176 0.035974 0.000000 Debye
State-averaged charge density matrix saved on record 3002.2 (density set11)
State-averaged spin density matrix saved on record 3002.2 (density set12)
!MC EXPECT. VALUE <1.1|DMX|1.1> -0.07161519 A.U. -0.18201574 DEBYE
!MC MATR. ELEMENT <2.1|DMX|1.1> 0.07154329 A.U. 0.18183301 DEBYE
!MC EXPECT. VALUE <2.1|DMX|2.1> 0.07191100 A.U. 0.18276756 DEBYE
!MC MATR. ELEMENT <3.1|DMX|1.1> 0.47888801 A.U. 1.21713219 DEBYE
!MC MATR. ELEMENT <3.1|DMX|2.1> 0.46999024 A.U. 1.19451780 DEBYE
!MC EXPECT. VALUE <3.1|DMX|3.1> 1.07939901 A.U. 2.74337895 DEBYE
!MC MATR. ELEMENT <4.1|DMX|1.1> 0.47176529 A.U. 1.19902923 DEBYE
!MC MATR. ELEMENT <4.1|DMX|2.1> -0.47268173 A.U. -1.20135843 DEBYE
!MC MATR. ELEMENT <4.1|DMX|3.1> -1.11469594 A.U. -2.83308891 DEBYE
!MC EXPECT. VALUE <4.1|DMX|4.1> -1.09762520 A.U. -2.78970226 DEBYE
!MC MATR. ELEMENT <5.1|DMX|1.1> 0.42336153 A.U. 1.07600721 DEBYE
!MC MATR. ELEMENT <5.1|DMX|2.1> 0.00045969 A.U. 0.00116834 DEBYE
!MC MATR. ELEMENT <5.1|DMX|3.1> -0.01167450 A.U. -0.02967168 DEBYE
!MC MATR. ELEMENT <5.1|DMX|4.1> -2.07708501 A.U. -5.27907773 DEBYE
!MC EXPECT. VALUE <5.1|DMX|5.1> 0.01423374 A.U. 0.03617618 DEBYE
!MC EXPECT. VALUE <1.1|DMY|1.1> -0.07116647 A.U. -0.18087528 DEBYE
!MC MATR. ELEMENT <2.1|DMY|1.1> -0.07153175 A.U. -0.18180367 DEBYE
!MC EXPECT. VALUE <2.1|DMY|2.1> 0.07146081 A.U. 0.18162337 DEBYE
!MC MATR. ELEMENT <3.1|DMY|1.1> -0.47261252 A.U. -1.20118253 DEBYE
!MC MATR. ELEMENT <3.1|DMY|2.1> 0.47349496 A.U. 1.20342533 DEBYE
!MC EXPECT. VALUE <3.1|DMY|3.1> 1.08533557 A.U. 2.75846719 DEBYE
!MC MATR. ELEMENT <4.1|DMY|1.1> 0.47536067 A.U. 1.20816717 DEBYE
!MC MATR. ELEMENT <4.1|DMY|2.1> 0.46642885 A.U. 1.18546624 DEBYE
!MC MATR. ELEMENT <4.1|DMY|3.1> 1.06858373 A.U. 2.71589104 DEBYE
!MC EXPECT. VALUE <4.1|DMY|4.1> -1.10349186 A.U. -2.80461284 DEBYE
!MC MATR. ELEMENT <5.1|DMY|1.1> 0.00044878 A.U. 0.00114062 DEBYE
!MC MATR. ELEMENT <5.1|DMY|2.1> -0.42969242 A.U. -1.09209766 DEBYE
!MC MATR. ELEMENT <5.1|DMY|3.1> -2.08972836 A.U. -5.31121180 DEBYE
!MC MATR. ELEMENT <5.1|DMY|4.1> 0.01189169 A.U. 0.03022368 DEBYE
!MC EXPECT. VALUE <5.1|DMY|5.1> 0.01415414 A.U. 0.03597389 DEBYE
NATURAL ORBITALS
----------------
Orb Occ Energy Coefficients
1 1s 1 1s 1 1s 1 2px 1 2py 1 2pz 2 1s 2 1s 2 1s 2 2px
2 2py 2 2pz 3 1s 3 1s 3 1s 3 2px 3 2py 3 2pz
1.1 1.39585 -0.368853 0.114678 0.231726 0.184024 0.004452 0.016690 0.000000 0.114657 0.231552 0.184495 0.012176
-0.012214 0.000000 0.114632 0.231371 0.184958 -0.016627 -0.004474 0.000000
2.1 0.78007 -0.121302 -0.050008 -0.098144 -0.140493 0.016452 -0.004444 0.000000 -0.135709 -0.265982 -0.382232 0.008739
0.008893 0.000000 0.185572 0.363216 0.524022 0.001028 -0.004410 0.000000
3.1 0.77504 -0.120293 0.185644 0.363812 0.524146 0.004417 -0.001184 0.000000 -0.136038 -0.266237 -0.385076 -0.008760
-0.008760 0.000000 -0.049458 -0.096660 -0.140363 0.004382 -0.016335 0.000000
4.1 0.01551 0.560317 -0.196798 -0.606426 0.553391 0.030355 0.102940 0.000000 -0.209438 -0.654933 0.637193 0.079577
-0.071924 0.000000 -0.222150 -0.703649 0.721149 -0.104024 -0.025110 0.000000
5.1 0.01392 0.450794 -0.092995 -0.354311 0.622115 0.073756 -0.023322 0.000000 0.237468 0.899750 -1.564855 0.010712
0.002615 0.000000 -0.139885 -0.531580 0.929235 0.022088 -0.064156 0.000000
6.1 0.01392 0.451192 0.230599 0.864865 -1.477784 0.031990 -0.009577 0.000000 -0.013742 -0.062725 0.141114 0.053546
0.064611 0.000000 -0.177250 -0.682539 1.220137 -0.001087 0.051634 0.000000
7.1 0.00134 1.168046 -0.070893 0.288476 -0.273493 0.126692 0.532204 0.000000 -0.070665 0.283679 -0.263953 0.357928
-0.396996 0.000000 -0.070369 0.277992 -0.252669 -0.496788 -0.146132 0.000000
8.1 0.00123 1.405499 -0.001482 -0.021900 0.053689 0.612404 -0.255218 0.000000 -0.001209 -0.078031 0.167773 0.138635
0.535645 0.000000 -0.002216 0.125543 -0.245972 -0.356682 -0.283615 0.000000
9.1 0.00121 1.407674 -0.001942 -0.109427 0.231853 -0.265415 -0.329819 0.000000 -0.001042 0.092649 -0.180932 0.559354
0.126168 0.000000 -0.001281 0.039856 -0.073089 -0.291111 0.601740 0.000000
10.1 0.00043 1.470558 0.000000 0.000000 0.000000 0.000000 0.000000 0.564290 0.000000 0.000000 0.000000 0.000000
0.000000 0.572749 0.000000 0.000000 0.000000 0.000000 0.000000 0.581615
11.1 0.00034 1.555076 0.000000 0.000000 0.000000 0.000000 0.000000 0.215458 0.000000 0.000000 0.000000 0.000000
0.000000 0.585707 0.000000 0.000000 0.000000 0.000000 0.000000 -0.786264
12.1 0.00034 1.555321 0.000000 0.000000 0.000000 0.000000 0.000000 0.797042 0.000000 0.000000 0.000000 0.000000
0.000000 -0.573608 0.000000 0.000000 0.000000 0.000000 0.000000 -0.208878
13.1 0.00034 1.666007 -0.000407 -0.000339 0.001597 0.568677 -0.148761 0.000000 0.000827 0.000692 -0.003238 -0.422589
-0.413135 0.000000 -0.000420 -0.000352 0.001641 -0.157154 0.572795 0.000000
14.1 0.00023 1.818637 -0.008745 -0.036725 0.121485 0.474060 0.075332 0.000000 -0.022549 -0.099317 0.326037 0.593767
-0.147056 0.000000 0.029707 0.137575 -0.448193 0.723771 0.079300 0.000000
15.1 0.00023 1.820549 0.029777 0.136499 -0.448203 -0.068335 -0.726322 0.000000 -0.020984 -0.101327 0.330158 0.148164
-0.600632 0.000000 -0.007197 -0.036718 0.118719 -0.072314 -0.464721 0.000000
Natural orbital dump (state averaged) at molpro section 3002.2 (Orbital set 2)
CI vector
---------
2+0000000000000 0.8310983 -0.0003550 -0.0035855 0.5019988 0.0015617
20+000000000000 0.0003544 0.8302989 0.5030050 0.0035987 -0.0015456
+02000000000000 -0.2221689 0.2209669 -0.3993127 0.3970524 0.6797253
+20000000000000 0.2234117 -0.2222130 0.4053014 -0.4030108 0.6726394
++-000000000000 -0.2213176 -0.2231793 0.3998087 0.4027836 0.0000027
+-+000000000000 0.2212057 0.2230763 -0.3995651 -0.4025378 -0.0000037
02+000000000000 -0.0001294 -0.3097076 0.1921106 0.0013763 -0.0020703
0+2000000000000 -0.3084833 0.0001346 -0.0013724 0.1924029 0.0020816
200+00000000000 -0.0019810 0.0019710 -0.0066313 0.0065542 -0.1754487
++0-00000000000 0.0092078 -0.0000094 0.0008666 -0.1205529 0.0040531
+0+-00000000000 0.0000005 0.0139138 -0.1155262 -0.0008210 -0.0040406
20000+000000000 -0.0222881 0.0279658 -0.1062694 0.0830696 0.0117316
2000+0000000000 -0.0280900 -0.0223212 0.0836178 0.1061025 0.0013592
+-0+00000000000 0.0205312 -0.0000030 -0.0006314 0.0890282 -0.0014436
+0-+00000000000 0.0000121 0.0149277 0.0867666 0.0006253 0.0014440
+0+00-000000000 -0.0039429 0.0328832 0.0489812 -0.0043816 -0.0866916
++00-0000000000 -0.0039330 0.0334667 0.0426536 -0.0039767 0.0865872
+0+0-0000000000 0.0335090 0.0038105 0.0055831 0.0417182 0.0691422
++000-000000000 -0.0339455 -0.0039380 -0.0045909 -0.0351736 0.0688748
+00002000000000 0.0022050 0.0051863 0.0273703 0.0126726 -0.0564875
+00020000000000 -0.0029133 -0.0045156 -0.0247211 -0.0154504 -0.0564629
-+00+0000000000 -0.0006764 0.0074286 -0.0230059 0.0025067 -0.0516110
-0+00+000000000 -0.0008586 0.0090140 -0.0244110 0.0022706 0.0515403
TOTAL ENERGIES -1.51334889 -1.51289250 -1.24311941
-1.24292973 -1.18056029
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 3.46 600 500 700 960 900 950 970 1000 1100 1400
BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210 1080 1600 129 1650 1700 1380
V H0 H01 AOSYM SMH P2S MOLCAS OPER JKOP
2 5 0.36 700 1000 3001 3013 3002
GEOM BASIS MCSCF RHF MCSCF
PROGRAMS * TOTAL MULTI HF-SCF MULTI INT
CPU TIMES * 10.24 4.97 0.02 4.99 0.08
REAL TIME * 11.26 SEC
DISK USED * 65.98 MB
SF USED * 5.21 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
SETTING AVERAGE(2) = -1.51312070 HARTREE
ENERGY(1) / HARTREE = -0.1513348889877404E+01
ENERGY(2) / HARTREE = -0.1512892504047548E+01
ENERGY(3) / HARTREE = -0.1243119408158708E+01
ENERGY(4) / HARTREE = -0.1242929727781501E+01
AVERAGE(1) / HARTREE = -0.1513120696962479E+01
AVERAGE(2) / HARTREE = -0.1513120696962476E+01
*** doing if;
1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) S.T. Elbert (1988)
Number of active orbitals: 15 ( 15 )
Number of external orbitals: 3 ( 3 )
State symmetry 1
Number of electrons: 3 Spin symmetry=Doublet Space symmetry=1
Number of states: 5
Number of CSFs: 1120 ( 1575 determinants, 1575 intermediate states)
Iteration controls:
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39
DIAGCI T F F F T T T T T T F F F F F F F F F F F F F F F F F F F F F F F F F F F F F
UNCOUPLE F F F F T T T T T T F F F F F F F F F F F F F F F F F F F F F F F F F F F F F
WERNER T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T
INTERNAL F T T T F T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T
Molecular orbitals read from record 3001.2 Type=MCSCF/NATURAL (state averaged)
Wavefunction dump at record 3000.2
Convergence thresholds 0.10E-07 (gradient) 0.10E-07 (energy) 0.10E-03 (step length)
Weight factors for state symmetry 1: 0.24390 0.24390 0.24390 0.24390 0.02439
Number of orbital rotations 45 ( 0 Core/Active 0 Core/Virtual 0 Active/Active 45 Active/Virtual)
Total number of variables = 7920
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 23 14 0 -1.37325526 -1.37325526 0.00000000 0.00000000 0.00000000 0.00000003 0.41D-08 1.20
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.45D-10
SOLVING CP-MCSCF EQUATIONS FOR STATE 1.1
REQUESTED ACCURACY OF CP-SOLUTION: 0.10D-10
CONVERGENCE REACHED IN 80 ITERATIONS ( 0 RESTARTS, 80 EXPANSION VECTORS), ACCURACY= 0.78D-11
SA-Gradient information saved on record 5101.1
SOLVING CP-MCSCF EQUATIONS FOR STATE 2.1
REQUESTED ACCURACY OF CP-SOLUTION: 0.10D-10
CONVERGENCE REACHED IN 80 ITERATIONS ( 0 RESTARTS, 80 EXPANSION VECTORS), ACCURACY= 0.90D-11
SA-Gradient information saved on record 5102.1
SOLVING CP-MCSCF EQUATIONS FOR STATE 3.1
REQUESTED ACCURACY OF CP-SOLUTION: 0.10D-10
CONVERGENCE REACHED IN 82 ITERATIONS ( 0 RESTARTS, 82 EXPANSION VECTORS), ACCURACY= 0.53D-11
SA-Gradient information saved on record 5103.1
SOLVING CP-MCSCF EQUATIONS FOR STATE 4.1
REQUESTED ACCURACY OF CP-SOLUTION: 0.10D-10
CONVERGENCE REACHED IN 81 ITERATIONS ( 0 RESTARTS, 81 EXPANSION VECTORS), ACCURACY= 0.91D-11
SA-Gradient information saved on record 5104.1
SOLVING CP-MCSCF DIFFGRAD: 2.1 - 1.1
REQUESTED ACCURACY OF CP-SOLUTION: 0.10D-10
CONVERGENCE REACHED IN 80 ITERATIONS ( 0 RESTARTS, 80 EXPANSION VECTORS), ACCURACY= 0.78D-11
SA-Gradient information saved on record 5105.1
First order spin density matrix for state 1.1 saved on record 3000.2 (density set 1)
First order charge density matrix for state 1.1 saved on record 3000.2 (density set 2)
First order spin density matrix for state 2.1 saved on record 3000.2 (density set 3)
First order charge density matrix for state 2.1 saved on record 3000.2 (density set 4)
First order spin density matrix for state 3.1 saved on record 3000.2 (density set 5)
First order charge density matrix for state 3.1 saved on record 3000.2 (density set 6)
First order spin density matrix for state 4.1 saved on record 3000.2 (density set 7)
First order charge density matrix for state 4.1 saved on record 3000.2 (density set 8)
First order spin density matrix for state 5.1 saved on record 3000.2 (density set 9)
First order charge density matrix for state 5.1 saved on record 3000.2 (density set10)
Results for state 1.1
---------------------
!MC STATE 1.1 ENERGY -1.51334889
Nuclear energy 0.83333441
Kinetic energy 1.45594823
One electron energy -3.17947649
Two electron energy 0.83279319
Virial ratio 2.03942493
!MC STATE 1.1 DIPOLE MOMENTS: -0.07161519 -0.07116647 0.00000000 a.u. -0.182016 -0.180875 0.000000 Debye
Results for state 2.1
---------------------
!MC STATE 2.1 ENERGY -1.51289250
Nuclear energy 0.83333441
Kinetic energy 1.45702832
One electron energy -3.17864343
Two electron energy 0.83241652
Virial ratio 2.03834118
!MC STATE 2.1 DIPOLE MOMENTS: 0.07191100 0.07146081 0.00000000 a.u. 0.182768 0.181623 0.000000 Debye
Results for state 3.1
---------------------
!MC STATE 3.1 ENERGY -1.24311941
Nuclear energy 0.83333441
Kinetic energy 1.28224289
One electron energy -3.02125823
Two electron energy 0.94480441
Virial ratio 1.96948825
!MC STATE 3.1 DIPOLE MOMENTS: 1.07939901 1.08533558 0.00000000 a.u. 2.743379 2.758467 0.000000 Debye
Results for state 4.1
---------------------
!MC STATE 4.1 ENERGY -1.24292973
Nuclear energy 0.83333441
Kinetic energy 1.28283129
One electron energy -3.02053702
Two electron energy 0.94427288
Virial ratio 1.96889570
!MC STATE 4.1 DIPOLE MOMENTS: -1.09762520 -1.10349186 0.00000000 a.u. -2.789702 -2.804613 0.000000 Debye
Results for state 5.1
---------------------
!MC STATE 5.1 ENERGY -1.18056029
Nuclear energy 0.83333441
Kinetic energy 1.29173561
One electron energy -2.96097483
Two electron energy 0.94708013
Virial ratio 1.91393338
!MC STATE 5.1 DIPOLE MOMENTS: 0.01423374 0.01415415 0.00000000 a.u. 0.036176 0.035974 0.000000 Debye
State-averaged charge density matrix saved on record 3000.2 (density set11)
State-averaged spin density matrix saved on record 3000.2 (density set12)
!MC EXPECT. VALUE <1.1|DMX|1.1> -0.07161519 A.U. -0.18201574 DEBYE
!MC MATR. ELEMENT <2.1|DMX|1.1> 0.07154329 A.U. 0.18183301 DEBYE
!MC EXPECT. VALUE <2.1|DMX|2.1> 0.07191100 A.U. 0.18276756 DEBYE
!MC MATR. ELEMENT <3.1|DMX|1.1> 0.47888801 A.U. 1.21713219 DEBYE
!MC MATR. ELEMENT <3.1|DMX|2.1> 0.46999024 A.U. 1.19451780 DEBYE
!MC EXPECT. VALUE <3.1|DMX|3.1> 1.07939901 A.U. 2.74337894 DEBYE
!MC MATR. ELEMENT <4.1|DMX|1.1> -0.47176529 A.U. -1.19902923 DEBYE
!MC MATR. ELEMENT <4.1|DMX|2.1> 0.47268173 A.U. 1.20135843 DEBYE
!MC MATR. ELEMENT <4.1|DMX|3.1> 1.11469594 A.U. 2.83308892 DEBYE
!MC EXPECT. VALUE <4.1|DMX|4.1> -1.09762520 A.U. -2.78970226 DEBYE
!MC MATR. ELEMENT <5.1|DMX|1.1> 0.42336154 A.U. 1.07600721 DEBYE
!MC MATR. ELEMENT <5.1|DMX|2.1> 0.00045969 A.U. 0.00116833 DEBYE
!MC MATR. ELEMENT <5.1|DMX|3.1> -0.01167451 A.U. -0.02967170 DEBYE
!MC MATR. ELEMENT <5.1|DMX|4.1> 2.07708502 A.U. 5.27907773 DEBYE
!MC EXPECT. VALUE <5.1|DMX|5.1> 0.01423374 A.U. 0.03617618 DEBYE
!MC EXPECT. VALUE <1.1|DMY|1.1> -0.07116647 A.U. -0.18087528 DEBYE
!MC MATR. ELEMENT <2.1|DMY|1.1> -0.07153175 A.U. -0.18180367 DEBYE
!MC EXPECT. VALUE <2.1|DMY|2.1> 0.07146081 A.U. 0.18162337 DEBYE
!MC MATR. ELEMENT <3.1|DMY|1.1> -0.47261252 A.U. -1.20118253 DEBYE
!MC MATR. ELEMENT <3.1|DMY|2.1> 0.47349496 A.U. 1.20342533 DEBYE
!MC EXPECT. VALUE <3.1|DMY|3.1> 1.08533558 A.U. 2.75846719 DEBYE
!MC MATR. ELEMENT <4.1|DMY|1.1> -0.47536067 A.U. -1.20816718 DEBYE
!MC MATR. ELEMENT <4.1|DMY|2.1> -0.46642885 A.U. -1.18546624 DEBYE
!MC MATR. ELEMENT <4.1|DMY|3.1> -1.06858373 A.U. -2.71589103 DEBYE
!MC EXPECT. VALUE <4.1|DMY|4.1> -1.10349186 A.U. -2.80461285 DEBYE
!MC MATR. ELEMENT <5.1|DMY|1.1> 0.00044878 A.U. 0.00114061 DEBYE
!MC MATR. ELEMENT <5.1|DMY|2.1> -0.42969242 A.U. -1.09209767 DEBYE
!MC MATR. ELEMENT <5.1|DMY|3.1> -2.08972836 A.U. -5.31121180 DEBYE
!MC MATR. ELEMENT <5.1|DMY|4.1> -0.01189169 A.U. -0.03022369 DEBYE
!MC EXPECT. VALUE <5.1|DMY|5.1> 0.01415415 A.U. 0.03597389 DEBYE
NATURAL ORBITALS
----------------
Orb Occ Energy Coefficients
1 1s 1 1s 1 1s 1 2px 1 2py 1 2pz 2 1s 2 1s 2 1s 2 2px
2 2py 2 2pz 3 1s 3 1s 3 1s 3 2px 3 2py 3 2pz
1.1 1.39585 -0.368853 0.114678 0.231726 0.184024 0.004452 0.016690 0.000000 0.114657 0.231552 0.184495 0.012176
-0.012214 0.000000 0.114632 0.231371 0.184958 -0.016627 -0.004474 0.000000
2.1 0.78007 -0.121302 -0.050008 -0.098144 -0.140493 0.016452 -0.004444 0.000000 -0.135709 -0.265982 -0.382232 0.008739
0.008893 0.000000 0.185572 0.363216 0.524022 0.001028 -0.004410 0.000000
3.1 0.77504 -0.120293 0.185644 0.363812 0.524146 0.004417 -0.001184 0.000000 -0.136038 -0.266237 -0.385076 -0.008760
-0.008760 0.000000 -0.049458 -0.096660 -0.140363 0.004382 -0.016335 0.000000
4.1 0.01551 0.560316 -0.196798 -0.606426 0.553391 0.030355 0.102940 0.000000 -0.209438 -0.654933 0.637193 0.079577
-0.071924 0.000000 -0.222150 -0.703649 0.721149 -0.104024 -0.025110 0.000000
5.1 0.01392 0.450794 -0.092995 -0.354312 0.622116 0.073756 -0.023322 0.000000 0.237468 0.899750 -1.564855 0.010712
0.002615 0.000000 -0.139885 -0.531580 0.929234 0.022088 -0.064156 0.000000
6.1 0.01392 0.451192 -0.230599 -0.864865 1.477784 -0.031990 0.009577 0.000000 0.013742 0.062725 -0.141114 -0.053546
-0.064611 0.000000 0.177250 0.682539 -1.220138 0.001087 -0.051634 0.000000
7.1 0.00134 1.168046 -0.070893 0.288476 -0.273493 0.126692 0.532204 0.000000 -0.070665 0.283679 -0.263953 0.357928
-0.396996 0.000000 -0.070369 0.277992 -0.252669 -0.496788 -0.146132 0.000000
8.1 0.00123 1.405499 -0.001482 -0.021900 0.053689 0.612404 -0.255218 0.000000 -0.001209 -0.078031 0.167773 0.138635
0.535645 0.000000 -0.002216 0.125543 -0.245972 -0.356682 -0.283615 0.000000
9.1 0.00121 1.407674 -0.001942 -0.109427 0.231853 -0.265415 -0.329819 0.000000 -0.001042 0.092649 -0.180932 0.559354
0.126168 0.000000 -0.001281 0.039856 -0.073089 -0.291111 0.601740 0.000000
10.1 0.00043 1.470558 0.000000 0.000000 0.000000 0.000000 0.000000 0.564290 0.000000 0.000000 0.000000 0.000000
0.000000 0.572749 0.000000 0.000000 0.000000 0.000000 0.000000 0.581615
11.1 0.00034 1.555076 0.000000 0.000000 0.000000 0.000000 0.000000 -0.215458 0.000000 0.000000 0.000000 0.000000
0.000000 -0.585707 0.000000 0.000000 0.000000 0.000000 0.000000 0.786264
12.1 0.00034 1.555321 0.000000 0.000000 0.000000 0.000000 0.000000 0.797042 0.000000 0.000000 0.000000 0.000000
0.000000 -0.573608 0.000000 0.000000 0.000000 0.000000 0.000000 -0.208878
13.1 0.00034 1.666007 -0.000407 -0.000339 0.001597 0.568677 -0.148761 0.000000 0.000827 0.000692 -0.003238 -0.422589
-0.413135 0.000000 -0.000420 -0.000352 0.001641 -0.157154 0.572795 0.000000
14.1 0.00023 1.818637 -0.008745 -0.036725 0.121485 0.474060 0.075332 0.000000 -0.022549 -0.099317 0.326037 0.593767
-0.147056 0.000000 0.029707 0.137575 -0.448193 0.723771 0.079300 0.000000
15.1 0.00023 1.820549 -0.029777 -0.136499 0.448203 0.068335 0.726322 0.000000 0.020984 0.101327 -0.330158 -0.148164
0.600632 0.000000 0.007197 0.036718 -0.118719 0.072314 0.464721 0.000000
Natural orbital dump (state averaged) at molpro section 3000.2 (Orbital set 2)
CI vector
---------
2+0000000000000 0.8310983 -0.0003550 -0.0035855 0.5019988 0.0015617
20+000000000000 0.0003544 0.8302989 0.5030050 0.0035987 -0.0015456
+02000000000000 -0.2221689 0.2209669 -0.3993127 0.3970524 0.6797253
+20000000000000 0.2234117 -0.2222130 0.4053014 -0.4030108 0.6726394
++-000000000000 -0.2213176 -0.2231793 0.3998087 0.4027836 0.0000027
+-+000000000000 0.2212057 0.2230763 -0.3995651 -0.4025378 -0.0000037
02+000000000000 -0.0001294 -0.3097076 0.1921106 0.0013763 -0.0020703
0+2000000000000 -0.3084833 0.0001346 -0.0013724 0.1924029 0.0020816
200+00000000000 -0.0019810 0.0019710 -0.0066313 0.0065542 -0.1754487
++0-00000000000 0.0092078 -0.0000094 0.0008666 -0.1205529 0.0040531
+0+-00000000000 0.0000005 0.0139138 -0.1155262 -0.0008210 -0.0040406
20000+000000000 0.0222881 -0.0279658 0.1062694 -0.0830696 -0.0117316
2000+0000000000 -0.0280900 -0.0223212 0.0836178 0.1061025 0.0013592
+-0+00000000000 0.0205312 -0.0000030 -0.0006314 0.0890282 -0.0014436
+0-+00000000000 0.0000121 0.0149277 0.0867666 0.0006253 0.0014440
+0+00-000000000 0.0039429 -0.0328832 -0.0489812 0.0043815 0.0866916
++00-0000000000 -0.0039330 0.0334667 0.0426536 -0.0039767 0.0865872
+0+0-0000000000 0.0335090 0.0038105 0.0055831 0.0417182 0.0691422
++000-000000000 0.0339455 0.0039380 0.0045909 0.0351736 -0.0688748
+00002000000000 0.0022050 0.0051863 0.0273703 0.0126726 -0.0564875
+00020000000000 -0.0029133 -0.0045156 -0.0247211 -0.0154505 -0.0564629
-+00+0000000000 -0.0006764 0.0074286 -0.0230059 0.0025066 -0.0516110
-0+00+000000000 0.0008585 -0.0090140 0.0244110 -0.0022706 -0.0515402
TOTAL ENERGIES -1.51334889 -1.51289250 -1.24311941
-1.24292973 -1.18056029
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 24 4.65 600 500 700 960 900 950 970 1000 1100 1400
BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210 1080 1600 129 1650 1700 1380 5101
V H0 H01 AOSYM SMH P2S MOLCAS OPER JKOP CPSAMC
5102 5103 5104 5105
CPSAMC CPSAMC CPSAMC CPSAMC
2 6 0.41 700 1000 3001 3013 3002 3000
GEOM BASIS MCSCF RHF MCSCF MCSCF
PROGRAMS * TOTAL MULTI MULTI HF-SCF MULTI INT
CPU TIMES * 263.30 253.05 4.97 0.02 4.99 0.08
REAL TIME * 266.42 SEC
DISK USED * 65.98 MB
SF USED * 11.24 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) S.T. Elbert (1988)
Number of active orbitals: 15 ( 15 )
Number of external orbitals: 3 ( 3 )
State symmetry 1
Number of electrons: 3 Spin symmetry=Doublet Space symmetry=1
Number of states: 5
Number of CSFs: 1120 ( 1575 determinants, 1575 intermediate states)
Iteration controls:
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39
DIAGCI T F F F T T T T T T F F F F F F F F F F F F F F F F F F F F F F F F F F F F F
UNCOUPLE F F F F T T T T T T F F F F F F F F F F F F F F F F F F F F F F F F F F F F F
WERNER T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T
INTERNAL F T T T F T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T
Molecular orbitals read from record 3000.2 Type=MCSCF/NATURAL (state averaged)
Wavefunction dump at record 3000.2
Convergence thresholds 0.10E-07 (gradient) 0.10E-07 (energy) 0.10E-03 (step length)
Weight factors for state symmetry 1: 0.24390 0.24390 0.24390 0.24390 0.02439
Number of orbital rotations 45 ( 0 Core/Active 0 Core/Virtual 0 Active/Active 45 Active/Virtual)
Total number of variables = 7920
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 23 14 0 -1.37325526 -1.37325526 0.00000000 0.00000000 0.00000000 0.00000003 0.72D-10 1.20
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.46D-10
SOLVING CP-MCSCF NACM: 2.1 - 1.1
REQUESTED ACCURACY OF CP-SOLUTION: 0.10D-10
CONVERGENCE REACHED IN 85 ITERATIONS ( 0 RESTARTS, 85 EXPANSION VECTORS), ACCURACY= 0.63D-11
SA-Gradient information saved on record 5106.1
SOLVING CP-MCSCF NACM: 3.1 - 1.1
REQUESTED ACCURACY OF CP-SOLUTION: 0.10D-10
CONVERGENCE REACHED IN 86 ITERATIONS ( 0 RESTARTS, 86 EXPANSION VECTORS), ACCURACY= 0.61D-11
SA-Gradient information saved on record 5107.1
SOLVING CP-MCSCF NACM: 4.1 - 1.1
REQUESTED ACCURACY OF CP-SOLUTION: 0.10D-10
CONVERGENCE REACHED IN 86 ITERATIONS ( 0 RESTARTS, 86 EXPANSION VECTORS), ACCURACY= 0.59D-11
SA-Gradient information saved on record 5108.1
SOLVING CP-MCSCF NACM: 3.1 - 2.1
REQUESTED ACCURACY OF CP-SOLUTION: 0.10D-10
CONVERGENCE REACHED IN 86 ITERATIONS ( 0 RESTARTS, 86 EXPANSION VECTORS), ACCURACY= 0.54D-11
SA-Gradient information saved on record 5109.1
SOLVING CP-MCSCF NACM: 4.1 - 2.1
REQUESTED ACCURACY OF CP-SOLUTION: 0.10D-10
CONVERGENCE REACHED IN 86 ITERATIONS ( 0 RESTARTS, 86 EXPANSION VECTORS), ACCURACY= 0.60D-11
SA-Gradient information saved on record 5110.1
First order spin density matrix for state 1.1 saved on record 3000.2 (density set 1)
First order charge density matrix for state 1.1 saved on record 3000.2 (density set 2)
First order spin density matrix for state 2.1 saved on record 3000.2 (density set 3)
First order charge density matrix for state 2.1 saved on record 3000.2 (density set 4)
First order spin density matrix for state 3.1 saved on record 3000.2 (density set 5)
First order charge density matrix for state 3.1 saved on record 3000.2 (density set 6)
First order spin density matrix for state 4.1 saved on record 3000.2 (density set 7)
First order charge density matrix for state 4.1 saved on record 3000.2 (density set 8)
First order spin density matrix for state 5.1 saved on record 3000.2 (density set 9)
First order charge density matrix for state 5.1 saved on record 3000.2 (density set10)
Results for state 1.1
---------------------
!MC STATE 1.1 ENERGY -1.51334889
Nuclear energy 0.83333441
Kinetic energy 1.45594823
One electron energy -3.17947649
Two electron energy 0.83279319
Virial ratio 2.03942493
!MC STATE 1.1 DIPOLE MOMENTS: -0.07161519 -0.07116647 0.00000000 a.u. -0.182016 -0.180875 0.000000 Debye
Results for state 2.1
---------------------
!MC STATE 2.1 ENERGY -1.51289250
Nuclear energy 0.83333441
Kinetic energy 1.45702832
One electron energy -3.17864343
Two electron energy 0.83241652
Virial ratio 2.03834118
!MC STATE 2.1 DIPOLE MOMENTS: 0.07191100 0.07146081 0.00000000 a.u. 0.182768 0.181623 0.000000 Debye
Results for state 3.1
---------------------
!MC STATE 3.1 ENERGY -1.24311941
Nuclear energy 0.83333441
Kinetic energy 1.28224289
One electron energy -3.02125823
Two electron energy 0.94480441
Virial ratio 1.96948825
!MC STATE 3.1 DIPOLE MOMENTS: 1.07939901 1.08533558 0.00000000 a.u. 2.743379 2.758467 0.000000 Debye
Results for state 4.1
---------------------
!MC STATE 4.1 ENERGY -1.24292973
Nuclear energy 0.83333441
Kinetic energy 1.28283129
One electron energy -3.02053702
Two electron energy 0.94427288
Virial ratio 1.96889570
!MC STATE 4.1 DIPOLE MOMENTS: -1.09762520 -1.10349186 0.00000000 a.u. -2.789702 -2.804613 0.000000 Debye
Results for state 5.1
---------------------
!MC STATE 5.1 ENERGY -1.18056029
Nuclear energy 0.83333441
Kinetic energy 1.29173561
One electron energy -2.96097483
Two electron energy 0.94708013
Virial ratio 1.91393338
!MC STATE 5.1 DIPOLE MOMENTS: 0.01423374 0.01415415 0.00000000 a.u. 0.036176 0.035974 0.000000 Debye
State-averaged charge density matrix saved on record 3000.2 (density set11)
State-averaged spin density matrix saved on record 3000.2 (density set12)
!MC EXPECT. VALUE <1.1|DMX|1.1> -0.07161519 A.U. -0.18201574 DEBYE
!MC MATR. ELEMENT <2.1|DMX|1.1> 0.07154329 A.U. 0.18183301 DEBYE
!MC EXPECT. VALUE <2.1|DMX|2.1> 0.07191100 A.U. 0.18276756 DEBYE
!MC MATR. ELEMENT <3.1|DMX|1.1> 0.47888801 A.U. 1.21713219 DEBYE
!MC MATR. ELEMENT <3.1|DMX|2.1> 0.46999024 A.U. 1.19451780 DEBYE
!MC EXPECT. VALUE <3.1|DMX|3.1> 1.07939901 A.U. 2.74337894 DEBYE
!MC MATR. ELEMENT <4.1|DMX|1.1> -0.47176529 A.U. -1.19902923 DEBYE
!MC MATR. ELEMENT <4.1|DMX|2.1> 0.47268173 A.U. 1.20135843 DEBYE
!MC MATR. ELEMENT <4.1|DMX|3.1> 1.11469594 A.U. 2.83308892 DEBYE
!MC EXPECT. VALUE <4.1|DMX|4.1> -1.09762520 A.U. -2.78970226 DEBYE
!MC MATR. ELEMENT <5.1|DMX|1.1> 0.42336154 A.U. 1.07600721 DEBYE
!MC MATR. ELEMENT <5.1|DMX|2.1> 0.00045969 A.U. 0.00116833 DEBYE
!MC MATR. ELEMENT <5.1|DMX|3.1> -0.01167451 A.U. -0.02967170 DEBYE
!MC MATR. ELEMENT <5.1|DMX|4.1> 2.07708502 A.U. 5.27907773 DEBYE
!MC EXPECT. VALUE <5.1|DMX|5.1> 0.01423374 A.U. 0.03617618 DEBYE
!MC EXPECT. VALUE <1.1|DMY|1.1> -0.07116647 A.U. -0.18087528 DEBYE
!MC MATR. ELEMENT <2.1|DMY|1.1> -0.07153175 A.U. -0.18180367 DEBYE
!MC EXPECT. VALUE <2.1|DMY|2.1> 0.07146081 A.U. 0.18162337 DEBYE
!MC MATR. ELEMENT <3.1|DMY|1.1> -0.47261252 A.U. -1.20118253 DEBYE
!MC MATR. ELEMENT <3.1|DMY|2.1> 0.47349496 A.U. 1.20342533 DEBYE
!MC EXPECT. VALUE <3.1|DMY|3.1> 1.08533558 A.U. 2.75846719 DEBYE
!MC MATR. ELEMENT <4.1|DMY|1.1> -0.47536067 A.U. -1.20816718 DEBYE
!MC MATR. ELEMENT <4.1|DMY|2.1> -0.46642885 A.U. -1.18546624 DEBYE
!MC MATR. ELEMENT <4.1|DMY|3.1> -1.06858373 A.U. -2.71589103 DEBYE
!MC EXPECT. VALUE <4.1|DMY|4.1> -1.10349186 A.U. -2.80461285 DEBYE
!MC MATR. ELEMENT <5.1|DMY|1.1> 0.00044878 A.U. 0.00114061 DEBYE
!MC MATR. ELEMENT <5.1|DMY|2.1> -0.42969242 A.U. -1.09209767 DEBYE
!MC MATR. ELEMENT <5.1|DMY|3.1> -2.08972836 A.U. -5.31121180 DEBYE
!MC MATR. ELEMENT <5.1|DMY|4.1> -0.01189169 A.U. -0.03022369 DEBYE
!MC EXPECT. VALUE <5.1|DMY|5.1> 0.01415415 A.U. 0.03597389 DEBYE
NATURAL ORBITALS
----------------
Orb Occ Energy Coefficients
1 1s 1 1s 1 1s 1 2px 1 2py 1 2pz 2 1s 2 1s 2 1s 2 2px
2 2py 2 2pz 3 1s 3 1s 3 1s 3 2px 3 2py 3 2pz
1.1 1.39585 -0.368853 0.114678 0.231726 0.184024 0.004452 0.016690 0.000000 0.114657 0.231552 0.184495 0.012176
-0.012214 0.000000 0.114632 0.231371 0.184958 -0.016627 -0.004474 0.000000
2.1 0.78007 -0.121302 -0.050008 -0.098144 -0.140493 0.016452 -0.004444 0.000000 -0.135709 -0.265982 -0.382232 0.008739
0.008893 0.000000 0.185572 0.363216 0.524022 0.001028 -0.004410 0.000000
3.1 0.77504 -0.120293 0.185644 0.363812 0.524146 0.004417 -0.001184 0.000000 -0.136038 -0.266237 -0.385076 -0.008760
-0.008760 0.000000 -0.049458 -0.096660 -0.140363 0.004382 -0.016335 0.000000
4.1 0.01551 0.560316 -0.196798 -0.606426 0.553391 0.030355 0.102940 0.000000 -0.209438 -0.654933 0.637193 0.079577
-0.071924 0.000000 -0.222150 -0.703649 0.721149 -0.104024 -0.025110 0.000000
5.1 0.01392 0.450794 -0.092995 -0.354312 0.622116 0.073756 -0.023322 0.000000 0.237468 0.899750 -1.564855 0.010712
0.002615 0.000000 -0.139885 -0.531580 0.929234 0.022088 -0.064156 0.000000
6.1 0.01392 0.451192 -0.230599 -0.864865 1.477784 -0.031990 0.009577 0.000000 0.013742 0.062725 -0.141114 -0.053546
-0.064611 0.000000 0.177250 0.682539 -1.220138 0.001087 -0.051634 0.000000
7.1 0.00134 1.168046 -0.070893 0.288476 -0.273493 0.126692 0.532204 0.000000 -0.070665 0.283679 -0.263953 0.357928
-0.396996 0.000000 -0.070369 0.277992 -0.252669 -0.496788 -0.146132 0.000000
8.1 0.00123 1.405499 -0.001482 -0.021900 0.053689 0.612404 -0.255218 0.000000 -0.001209 -0.078031 0.167773 0.138635
0.535645 0.000000 -0.002216 0.125543 -0.245972 -0.356682 -0.283615 0.000000
9.1 0.00121 1.407674 -0.001942 -0.109427 0.231853 -0.265415 -0.329819 0.000000 -0.001042 0.092649 -0.180932 0.559354
0.126168 0.000000 -0.001281 0.039856 -0.073089 -0.291111 0.601740 0.000000
10.1 0.00043 1.470558 0.000000 0.000000 0.000000 0.000000 0.000000 0.564290 0.000000 0.000000 0.000000 0.000000
0.000000 0.572749 0.000000 0.000000 0.000000 0.000000 0.000000 0.581615
11.1 0.00034 1.555076 0.000000 0.000000 0.000000 0.000000 0.000000 -0.215458 0.000000 0.000000 0.000000 0.000000
0.000000 -0.585707 0.000000 0.000000 0.000000 0.000000 0.000000 0.786264
12.1 0.00034 1.555321 0.000000 0.000000 0.000000 0.000000 0.000000 0.797042 0.000000 0.000000 0.000000 0.000000
0.000000 -0.573608 0.000000 0.000000 0.000000 0.000000 0.000000 -0.208878
13.1 0.00034 1.666007 -0.000407 -0.000339 0.001597 0.568677 -0.148761 0.000000 0.000827 0.000692 -0.003238 -0.422589
-0.413135 0.000000 -0.000420 -0.000352 0.001641 -0.157154 0.572795 0.000000
14.1 0.00023 1.818637 -0.008745 -0.036725 0.121485 0.474060 0.075332 0.000000 -0.022549 -0.099317 0.326037 0.593767
-0.147056 0.000000 0.029707 0.137575 -0.448193 0.723771 0.079300 0.000000
15.1 0.00023 1.820549 -0.029777 -0.136499 0.448203 0.068335 0.726322 0.000000 0.020984 0.101327 -0.330158 -0.148164
0.600632 0.000000 0.007197 0.036718 -0.118719 0.072314 0.464721 0.000000
Natural orbital dump (state averaged) at molpro section 3000.2 (Orbital set 2)
CI vector
---------
2+0000000000000 0.8310983 -0.0003550 -0.0035855 0.5019988 0.0015617
20+000000000000 0.0003544 0.8302989 0.5030050 0.0035987 -0.0015456
+02000000000000 -0.2221689 0.2209669 -0.3993127 0.3970524 0.6797253
+20000000000000 0.2234117 -0.2222130 0.4053014 -0.4030108 0.6726394
++-000000000000 -0.2213176 -0.2231793 0.3998087 0.4027836 0.0000027
+-+000000000000 0.2212057 0.2230763 -0.3995651 -0.4025378 -0.0000037
02+000000000000 -0.0001294 -0.3097076 0.1921106 0.0013763 -0.0020703
0+2000000000000 -0.3084833 0.0001346 -0.0013724 0.1924029 0.0020816
200+00000000000 -0.0019810 0.0019710 -0.0066313 0.0065542 -0.1754487
++0-00000000000 0.0092078 -0.0000094 0.0008666 -0.1205529 0.0040531
+0+-00000000000 0.0000005 0.0139138 -0.1155262 -0.0008210 -0.0040406
20000+000000000 0.0222881 -0.0279658 0.1062694 -0.0830696 -0.0117316
2000+0000000000 -0.0280900 -0.0223212 0.0836178 0.1061025 0.0013592
+-0+00000000000 0.0205312 -0.0000030 -0.0006314 0.0890282 -0.0014436
+0-+00000000000 0.0000121 0.0149277 0.0867666 0.0006253 0.0014440
+0+00-000000000 0.0039429 -0.0328832 -0.0489812 0.0043815 0.0866916
++00-0000000000 -0.0039330 0.0334667 0.0426536 -0.0039767 0.0865872
+0+0-0000000000 0.0335090 0.0038105 0.0055831 0.0417182 0.0691422
++000-000000000 0.0339455 0.0039380 0.0045909 0.0351736 -0.0688748
+00002000000000 0.0022050 0.0051863 0.0273703 0.0126726 -0.0564875
+00020000000000 -0.0029133 -0.0045156 -0.0247211 -0.0154505 -0.0564629
-+00+0000000000 -0.0006764 0.0074286 -0.0230059 0.0025066 -0.0516110
-0+00+000000000 0.0008585 -0.0090140 0.0244110 -0.0022706 -0.0515402
TOTAL ENERGIES -1.51334889 -1.51289250 -1.24311941
-1.24292973 -1.18056029
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 29 5.86 600 500 700 960 900 950 970 1000 1100 1400
BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210 1080 1600 129 1650 1700 1380 5101
V H0 H01 AOSYM SMH P2S MOLCAS OPER JKOP CPSAMC
5102 5103 5104 5105 5106 5107 5108 5109 5110
CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC
2 6 0.41 700 1000 3001 3013 3002 3000
GEOM BASIS MCSCF RHF MCSCF MCSCF
PROGRAMS * TOTAL MULTI MULTI MULTI HF-SCF MULTI INT
CPU TIMES * 530.60 267.29 253.05 4.97 0.02 4.99 0.08
REAL TIME * 536.24 SEC
DISK USED * 65.98 MB
SF USED * 11.24 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) S.T. Elbert (1988)
Number of active orbitals: 15 ( 15 )
Number of external orbitals: 3 ( 3 )
State symmetry 1
Number of electrons: 3 Spin symmetry=Doublet Space symmetry=1
Number of states: 5
Number of CSFs: 1120 ( 1575 determinants, 1575 intermediate states)
Iteration controls:
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39
DIAGCI T F F F T T T T T T F F F F F F F F F F F F F F F F F F F F F F F F F F F F F
UNCOUPLE F F F F T T T T T T F F F F F F F F F F F F F F F F F F F F F F F F F F F F F
WERNER T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T
INTERNAL F T T T F T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T
Molecular orbitals read from record 3000.2 Type=MCSCF/NATURAL (state averaged)
Wavefunction dump at record 3000.2
Convergence thresholds 0.10E-07 (gradient) 0.10E-07 (energy) 0.10E-03 (step length)
Weight factors for state symmetry 1: 0.24390 0.24390 0.24390 0.24390 0.02439
Number of orbital rotations 45 ( 0 Core/Active 0 Core/Virtual 0 Active/Active 45 Active/Virtual)
Total number of variables = 7920
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 23 14 0 -1.37325526 -1.37325526 0.00000000 0.00000000 0.00000000 0.00000003 0.16D-11 1.20
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.46D-10
SOLVING CP-MCSCF NACM: 4.1 - 3.1
REQUESTED ACCURACY OF CP-SOLUTION: 0.10D-10
CONVERGENCE REACHED IN 87 ITERATIONS ( 0 RESTARTS, 87 EXPANSION VECTORS), ACCURACY= 0.84D-11
SA-Gradient information saved on record 5111.1
First order spin density matrix for state 1.1 saved on record 3000.2 (density set 1)
First order charge density matrix for state 1.1 saved on record 3000.2 (density set 2)
First order spin density matrix for state 2.1 saved on record 3000.2 (density set 3)
First order charge density matrix for state 2.1 saved on record 3000.2 (density set 4)
First order spin density matrix for state 3.1 saved on record 3000.2 (density set 5)
First order charge density matrix for state 3.1 saved on record 3000.2 (density set 6)
First order spin density matrix for state 4.1 saved on record 3000.2 (density set 7)
First order charge density matrix for state 4.1 saved on record 3000.2 (density set 8)
First order spin density matrix for state 5.1 saved on record 3000.2 (density set 9)
First order charge density matrix for state 5.1 saved on record 3000.2 (density set10)
Results for state 1.1
---------------------
!MC STATE 1.1 ENERGY -1.51334889
Nuclear energy 0.83333441
Kinetic energy 1.45594823
One electron energy -3.17947649
Two electron energy 0.83279319
Virial ratio 2.03942493
!MC STATE 1.1 DIPOLE MOMENTS: -0.07161519 -0.07116647 0.00000000 a.u. -0.182016 -0.180875 0.000000 Debye
Results for state 2.1
---------------------
!MC STATE 2.1 ENERGY -1.51289250
Nuclear energy 0.83333441
Kinetic energy 1.45702832
One electron energy -3.17864343
Two electron energy 0.83241652
Virial ratio 2.03834118
!MC STATE 2.1 DIPOLE MOMENTS: 0.07191100 0.07146081 0.00000000 a.u. 0.182768 0.181623 0.000000 Debye
Results for state 3.1
---------------------
!MC STATE 3.1 ENERGY -1.24311941
Nuclear energy 0.83333441
Kinetic energy 1.28224289
One electron energy -3.02125823
Two electron energy 0.94480441
Virial ratio 1.96948825
!MC STATE 3.1 DIPOLE MOMENTS: 1.07939901 1.08533558 0.00000000 a.u. 2.743379 2.758467 0.000000 Debye
Results for state 4.1
---------------------
!MC STATE 4.1 ENERGY -1.24292973
Nuclear energy 0.83333441
Kinetic energy 1.28283129
One electron energy -3.02053702
Two electron energy 0.94427288
Virial ratio 1.96889570
!MC STATE 4.1 DIPOLE MOMENTS: -1.09762520 -1.10349186 0.00000000 a.u. -2.789702 -2.804613 0.000000 Debye
Results for state 5.1
---------------------
!MC STATE 5.1 ENERGY -1.18056029
Nuclear energy 0.83333441
Kinetic energy 1.29173561
One electron energy -2.96097483
Two electron energy 0.94708013
Virial ratio 1.91393338
!MC STATE 5.1 DIPOLE MOMENTS: 0.01423374 0.01415415 0.00000000 a.u. 0.036176 0.035974 0.000000 Debye
State-averaged charge density matrix saved on record 3000.2 (density set11)
State-averaged spin density matrix saved on record 3000.2 (density set12)
!MC EXPECT. VALUE <1.1|DMX|1.1> -0.07161519 A.U. -0.18201574 DEBYE
!MC MATR. ELEMENT <2.1|DMX|1.1> 0.07154329 A.U. 0.18183301 DEBYE
!MC EXPECT. VALUE <2.1|DMX|2.1> 0.07191100 A.U. 0.18276756 DEBYE
!MC MATR. ELEMENT <3.1|DMX|1.1> 0.47888801 A.U. 1.21713219 DEBYE
!MC MATR. ELEMENT <3.1|DMX|2.1> 0.46999024 A.U. 1.19451780 DEBYE
!MC EXPECT. VALUE <3.1|DMX|3.1> 1.07939901 A.U. 2.74337894 DEBYE
!MC MATR. ELEMENT <4.1|DMX|1.1> -0.47176529 A.U. -1.19902923 DEBYE
!MC MATR. ELEMENT <4.1|DMX|2.1> 0.47268173 A.U. 1.20135843 DEBYE
!MC MATR. ELEMENT <4.1|DMX|3.1> 1.11469594 A.U. 2.83308892 DEBYE
!MC EXPECT. VALUE <4.1|DMX|4.1> -1.09762520 A.U. -2.78970226 DEBYE
!MC MATR. ELEMENT <5.1|DMX|1.1> 0.42336154 A.U. 1.07600721 DEBYE
!MC MATR. ELEMENT <5.1|DMX|2.1> 0.00045969 A.U. 0.00116833 DEBYE
!MC MATR. ELEMENT <5.1|DMX|3.1> -0.01167451 A.U. -0.02967170 DEBYE
!MC MATR. ELEMENT <5.1|DMX|4.1> 2.07708502 A.U. 5.27907773 DEBYE
!MC EXPECT. VALUE <5.1|DMX|5.1> 0.01423374 A.U. 0.03617618 DEBYE
!MC EXPECT. VALUE <1.1|DMY|1.1> -0.07116647 A.U. -0.18087528 DEBYE
!MC MATR. ELEMENT <2.1|DMY|1.1> -0.07153175 A.U. -0.18180367 DEBYE
!MC EXPECT. VALUE <2.1|DMY|2.1> 0.07146081 A.U. 0.18162337 DEBYE
!MC MATR. ELEMENT <3.1|DMY|1.1> -0.47261252 A.U. -1.20118253 DEBYE
!MC MATR. ELEMENT <3.1|DMY|2.1> 0.47349496 A.U. 1.20342533 DEBYE
!MC EXPECT. VALUE <3.1|DMY|3.1> 1.08533558 A.U. 2.75846719 DEBYE
!MC MATR. ELEMENT <4.1|DMY|1.1> -0.47536067 A.U. -1.20816718 DEBYE
!MC MATR. ELEMENT <4.1|DMY|2.1> -0.46642885 A.U. -1.18546624 DEBYE
!MC MATR. ELEMENT <4.1|DMY|3.1> -1.06858373 A.U. -2.71589103 DEBYE
!MC EXPECT. VALUE <4.1|DMY|4.1> -1.10349186 A.U. -2.80461285 DEBYE
!MC MATR. ELEMENT <5.1|DMY|1.1> 0.00044878 A.U. 0.00114061 DEBYE
!MC MATR. ELEMENT <5.1|DMY|2.1> -0.42969242 A.U. -1.09209767 DEBYE
!MC MATR. ELEMENT <5.1|DMY|3.1> -2.08972836 A.U. -5.31121180 DEBYE
!MC MATR. ELEMENT <5.1|DMY|4.1> -0.01189169 A.U. -0.03022369 DEBYE
!MC EXPECT. VALUE <5.1|DMY|5.1> 0.01415415 A.U. 0.03597389 DEBYE
NATURAL ORBITALS
----------------
Orb Occ Energy Coefficients
1 1s 1 1s 1 1s 1 2px 1 2py 1 2pz 2 1s 2 1s 2 1s 2 2px
2 2py 2 2pz 3 1s 3 1s 3 1s 3 2px 3 2py 3 2pz
1.1 1.39585 -0.368853 0.114678 0.231726 0.184024 0.004452 0.016690 0.000000 0.114657 0.231552 0.184495 0.012176
-0.012214 0.000000 0.114632 0.231371 0.184958 -0.016627 -0.004474 0.000000
2.1 0.78007 -0.121302 -0.050008 -0.098144 -0.140493 0.016452 -0.004444 0.000000 -0.135709 -0.265982 -0.382232 0.008739
0.008893 0.000000 0.185572 0.363216 0.524022 0.001028 -0.004410 0.000000
3.1 0.77504 -0.120293 0.185644 0.363812 0.524146 0.004417 -0.001184 0.000000 -0.136038 -0.266237 -0.385076 -0.008760
-0.008760 0.000000 -0.049458 -0.096660 -0.140363 0.004382 -0.016335 0.000000
4.1 0.01551 0.560316 -0.196798 -0.606426 0.553391 0.030355 0.102940 0.000000 -0.209438 -0.654933 0.637193 0.079577
-0.071924 0.000000 -0.222150 -0.703649 0.721149 -0.104024 -0.025110 0.000000
5.1 0.01392 0.450794 -0.092995 -0.354312 0.622116 0.073756 -0.023322 0.000000 0.237468 0.899750 -1.564855 0.010712
0.002615 0.000000 -0.139885 -0.531580 0.929234 0.022088 -0.064156 0.000000
6.1 0.01392 0.451192 -0.230599 -0.864865 1.477784 -0.031990 0.009577 0.000000 0.013742 0.062725 -0.141114 -0.053546
-0.064611 0.000000 0.177250 0.682539 -1.220138 0.001087 -0.051634 0.000000
7.1 0.00134 1.168046 -0.070893 0.288476 -0.273493 0.126692 0.532204 0.000000 -0.070665 0.283679 -0.263953 0.357928
-0.396996 0.000000 -0.070369 0.277992 -0.252669 -0.496788 -0.146132 0.000000
8.1 0.00123 1.405499 -0.001482 -0.021900 0.053689 0.612404 -0.255218 0.000000 -0.001209 -0.078031 0.167773 0.138635
0.535645 0.000000 -0.002216 0.125543 -0.245972 -0.356682 -0.283615 0.000000
9.1 0.00121 1.407674 -0.001942 -0.109427 0.231853 -0.265415 -0.329819 0.000000 -0.001042 0.092649 -0.180932 0.559354
0.126168 0.000000 -0.001281 0.039856 -0.073089 -0.291111 0.601740 0.000000
10.1 0.00043 1.470558 0.000000 0.000000 0.000000 0.000000 0.000000 0.564290 0.000000 0.000000 0.000000 0.000000
0.000000 0.572749 0.000000 0.000000 0.000000 0.000000 0.000000 0.581615
11.1 0.00034 1.555076 0.000000 0.000000 0.000000 0.000000 0.000000 -0.215458 0.000000 0.000000 0.000000 0.000000
0.000000 -0.585707 0.000000 0.000000 0.000000 0.000000 0.000000 0.786264
12.1 0.00034 1.555321 0.000000 0.000000 0.000000 0.000000 0.000000 0.797042 0.000000 0.000000 0.000000 0.000000
0.000000 -0.573608 0.000000 0.000000 0.000000 0.000000 0.000000 -0.208878
13.1 0.00034 1.666007 -0.000407 -0.000339 0.001597 0.568677 -0.148761 0.000000 0.000827 0.000692 -0.003238 -0.422589
-0.413135 0.000000 -0.000420 -0.000352 0.001641 -0.157154 0.572795 0.000000
14.1 0.00023 1.818637 -0.008745 -0.036725 0.121485 0.474060 0.075332 0.000000 -0.022549 -0.099317 0.326037 0.593767
-0.147056 0.000000 0.029707 0.137575 -0.448193 0.723771 0.079300 0.000000
15.1 0.00023 1.820549 -0.029777 -0.136499 0.448203 0.068335 0.726322 0.000000 0.020984 0.101327 -0.330158 -0.148164
0.600632 0.000000 0.007197 0.036718 -0.118719 0.072314 0.464721 0.000000
Natural orbital dump (state averaged) at molpro section 3000.2 (Orbital set 2)
CI vector
---------
2+0000000000000 0.8310983 -0.0003550 -0.0035855 0.5019988 0.0015617
20+000000000000 0.0003544 0.8302989 0.5030050 0.0035987 -0.0015456
+02000000000000 -0.2221689 0.2209669 -0.3993127 0.3970524 0.6797253
+20000000000000 0.2234117 -0.2222130 0.4053014 -0.4030108 0.6726394
++-000000000000 -0.2213176 -0.2231793 0.3998087 0.4027836 0.0000027
+-+000000000000 0.2212057 0.2230763 -0.3995651 -0.4025378 -0.0000037
02+000000000000 -0.0001294 -0.3097076 0.1921106 0.0013763 -0.0020703
0+2000000000000 -0.3084833 0.0001346 -0.0013724 0.1924029 0.0020816
200+00000000000 -0.0019810 0.0019710 -0.0066313 0.0065542 -0.1754487
++0-00000000000 0.0092078 -0.0000094 0.0008666 -0.1205529 0.0040531
+0+-00000000000 0.0000005 0.0139138 -0.1155262 -0.0008210 -0.0040406
20000+000000000 0.0222881 -0.0279658 0.1062694 -0.0830696 -0.0117316
2000+0000000000 -0.0280900 -0.0223212 0.0836178 0.1061025 0.0013592
+-0+00000000000 0.0205312 -0.0000030 -0.0006314 0.0890282 -0.0014436
+0-+00000000000 0.0000121 0.0149277 0.0867666 0.0006253 0.0014440
+0+00-000000000 0.0039429 -0.0328832 -0.0489812 0.0043815 0.0866916
++00-0000000000 -0.0039330 0.0334667 0.0426536 -0.0039767 0.0865872
+0+0-0000000000 0.0335090 0.0038105 0.0055831 0.0417182 0.0691422
++000-000000000 0.0339455 0.0039380 0.0045909 0.0351736 -0.0688748
+00002000000000 0.0022050 0.0051863 0.0273703 0.0126726 -0.0564875
+00020000000000 -0.0029133 -0.0045156 -0.0247211 -0.0154505 -0.0564629
-+00+0000000000 -0.0006764 0.0074286 -0.0230059 0.0025066 -0.0516110
-0+00+000000000 0.0008585 -0.0090140 0.0244110 -0.0022706 -0.0515402
TOTAL ENERGIES -1.51334889 -1.51289250 -1.24311941
-1.24292973 -1.18056029
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 30 6.10 600 500 700 960 900 950 970 1000 1100 1400
BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210 1080 1600 129 1650 1700 1380 5101
V H0 H01 AOSYM SMH P2S MOLCAS OPER JKOP CPSAMC
5102 5103 5104 5105 5106 5107 5108 5109 5110 5111
CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC
2 6 0.41 700 1000 3001 3013 3002 3000
GEOM BASIS MCSCF RHF MCSCF MCSCF
PROGRAMS * TOTAL MULTI MULTI MULTI MULTI HF-SCF MULTI INT
CPU TIMES * 586.53 55.92 267.29 253.05 4.97 0.02 4.99 0.08
REAL TIME * 592.71 SEC
DISK USED * 65.98 MB
SF USED * 11.24 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
*** E1 value;
ENERGY(1) / HARTREE = -0.1513348889877919E+01
*** E2 value;
ENERGY(2) / HARTREE = -0.1512892504048192E+01
*** E3 value;
ENERGY(3) / HARTREE = -0.1243119408157830E+01
*** E4 value;
ENERGY(4) / HARTREE = -0.1242929727780458E+01
1PROGRAM * FORCE (Gradient of the energy)
SA-MCSCF information from 5101.1
Orbitals from record 3000.2
Number of active orbitals: 15 ( 15 )
Number of occupied orbitals: 15 ( 15 )
Number of electrons= 3 Doublet Space symmetry=1 Wavefunction type: SA-MCSCF
End of calculation of the energy gradient ,IREST= 0
SA-MC GRADIENT FOR STATE 1.1
Atom dE/dx dE/dy dE/dz
1 0.003088321 -0.033109898 0.000000000
2 0.007955930 0.024362611 0.000000000
3 -0.011044251 0.008747286 0.000000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 30 6.10 600 500 700 960 900 950 970 1000 1100 1400
BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210 1080 1600 129 1650 1700 1380 5101
V H0 H01 AOSYM SMH P2S MOLCAS OPER JKOP CPSAMC
5102 5103 5104 5105 5106 5107 5108 5109 5110 5111
CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC
2 6 0.41 700 1000 3001 3013 3002 3000
GEOM BASIS MCSCF RHF MCSCF MCSCF
PROGRAMS * TOTAL FORCES MULTI MULTI MULTI MULTI HF-SCF MULTI INT
CPU TIMES * 586.57 0.03 55.92 267.29 253.05 4.97 0.02 4.99 0.08
REAL TIME * 592.83 SEC
DISK USED * 65.98 MB
SF USED * 11.24 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
*** E1 derivative;
GRADX(1:3) / AU = 0.3088321311218903E-02
0.7955929520931094E-02
-0.1104425083214947E-01
GRADY(1:3) / AU = -0.3310989787762317E-01
0.2436261144911900E-01
0.8747286428504558E-02
GRADZ(1:3) / AU = -0.8426104951110339E-18
0.1562391890777818E-17
-0.7749275829452268E-17
1PROGRAM * FORCE (Gradient of the energy)
SA-MCSCF information from 5102.1
Orbitals from record 3000.2
Number of active orbitals: 15 ( 15 )
Number of occupied orbitals: 15 ( 15 )
Number of electrons= 3 Doublet Space symmetry=1 Wavefunction type: SA-MCSCF
End of calculation of the energy gradient ,IREST= 0
SA-MC GRADIENT FOR STATE 2.1
Atom dE/dx dE/dy dE/dz
1 -0.008913430 0.011206522 0.000000000
2 -0.023885696 -0.008332259 0.000000000
3 0.032799126 -0.002874263 0.000000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 30 6.10 600 500 700 960 900 950 970 1000 1100 1400
BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210 1080 1600 129 1650 1700 1380 5101
V H0 H01 AOSYM SMH P2S MOLCAS OPER JKOP CPSAMC
5102 5103 5104 5105 5106 5107 5108 5109 5110 5111
CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC
2 6 0.41 700 1000 3001 3013 3002 3000
GEOM BASIS MCSCF RHF MCSCF MCSCF
PROGRAMS * TOTAL FORCES FORCES MULTI MULTI MULTI MULTI HF-SCF MULTI INT
CPU TIMES * 586.61 0.03 0.03 55.92 267.29 253.05 4.97 0.02 4.99 0.08
REAL TIME * 592.87 SEC
DISK USED * 65.98 MB
SF USED * 11.24 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
*** E2 derivative;
GRADX(1:3) / AU = -0.8913430271616347E-02
-0.2388569556496527E-01
0.3279912583658143E-01
GRADY(1:3) / AU = 0.1120652242723706E-01
-0.8332259373798202E-02
-0.2874263053439324E-02
GRADZ(1:3) / AU = 0.1827873939262956E-17
-0.3710069675600163E-17
-0.5151492400900107E-17
1PROGRAM * FORCE (Gradient of the energy)
SA-MCSCF information from 5103.1
Orbitals from record 3000.2
Number of active orbitals: 15 ( 15 )
Number of occupied orbitals: 15 ( 15 )
Number of electrons= 3 Doublet Space symmetry=1 Wavefunction type: SA-MCSCF
End of calculation of the energy gradient ,IREST= 0
SA-MC GRADIENT FOR STATE 3.1
Atom dE/dx dE/dy dE/dz
1 -0.000147577 -0.018088430 0.000000000
2 0.000668936 0.012952057 0.000000000
3 -0.000521359 0.005136373 0.000000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 30 6.10 600 500 700 960 900 950 970 1000 1100 1400
BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210 1080 1600 129 1650 1700 1380 5101
V H0 H01 AOSYM SMH P2S MOLCAS OPER JKOP CPSAMC
5102 5103 5104 5105 5106 5107 5108 5109 5110 5111
CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC
2 6 0.41 700 1000 3001 3013 3002 3000
GEOM BASIS MCSCF RHF MCSCF MCSCF
PROGRAMS * TOTAL FORCES FORCES FORCES MULTI MULTI MULTI MULTI HF-SCF MULTI INT
CPU TIMES * 586.64 0.03 0.03 0.03 55.92 267.29 253.05 4.97 0.02 4.99 0.08
REAL TIME * 592.91 SEC
DISK USED * 65.98 MB
SF USED * 11.24 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
*** E3 derivative;
GRADX(1:3) / AU = -0.1475768169579583E-03
0.6689358313492350E-03
-0.5213590143837293E-03
GRADY(1:3) / AU = -0.1808842998980000E-01
0.1295205730013683E-01
0.5136372689671058E-02
GRADZ(1:3) / AU = -0.4886262817794967E-17
-0.1905602444665583E-17
0.1348709260397024E-17
1PROGRAM * FORCE (Gradient of the energy)
SA-MCSCF information from 5104.1
Orbitals from record 3000.2
Number of active orbitals: 15 ( 15 )
Number of occupied orbitals: 15 ( 15 )
Number of electrons= 3 Doublet Space symmetry=1 Wavefunction type: SA-MCSCF
End of calculation of the energy gradient ,IREST= 0
SA-MC GRADIENT FOR STATE 4.1
Atom dE/dx dE/dy dE/dz
1 -0.004386350 0.000540833 0.000000000
2 -0.013078736 -0.000106621 0.000000000
3 0.017465086 -0.000434212 0.000000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 30 6.10 600 500 700 960 900 950 970 1000 1100 1400
BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210 1080 1600 129 1650 1700 1380 5101
V H0 H01 AOSYM SMH P2S MOLCAS OPER JKOP CPSAMC
5102 5103 5104 5105 5106 5107 5108 5109 5110 5111
CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC
2 6 0.41 700 1000 3001 3013 3002 3000
GEOM BASIS MCSCF RHF MCSCF MCSCF
PROGRAMS * TOTAL FORCES FORCES FORCES FORCES MULTI MULTI MULTI MULTI HF-SCF MULTI
CPU TIMES * 586.68 0.03 0.03 0.03 0.03 55.92 267.29 253.05 4.97 0.02 4.99
REAL TIME * 592.95 SEC
DISK USED * 65.98 MB
SF USED * 11.24 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
*** E4 derivative;
GRADX(1:3) / AU = -0.4386349964285742E-02
-0.1307873643159509E-01
0.1746508639587255E-01
GRADY(1:3) / AU = 0.5408326164781097E-03
-0.1066208433700977E-03
-0.4342117731155441E-03
GRADZ(1:3) / AU = 0.2878019030155933E-17
0.3116292075112591E-17
-0.1143609311273404E-16
1PROGRAM * FORCE (Gradient of the energy)
SA-MCSCF information from 5105.1
Orbitals from record 3000.2
Number of active orbitals: 15 ( 15 )
Number of occupied orbitals: 15 ( 15 )
Number of electrons= 3 Doublet Space symmetry=1 Wavefunction type: SA-MCSCF
End of calculation of the energy gradient ,IREST= 0
SA-MC DIFF. GRADIENT FOR STATES 2.1 - 1.1
Atom dE/dx dE/dy dE/dz
1 -0.012001752 0.044316420 0.000000000
2 -0.031841625 -0.032694871 0.000000000
3 0.043843377 -0.011621549 0.000000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 30 6.10 600 500 700 960 900 950 970 1000 1100 1400
BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210 1080 1600 129 1650 1700 1380 5101
V H0 H01 AOSYM SMH P2S MOLCAS OPER JKOP CPSAMC
5102 5103 5104 5105 5106 5107 5108 5109 5110 5111
CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC
2 6 0.41 700 1000 3001 3013 3002 3000
GEOM BASIS MCSCF RHF MCSCF MCSCF
PROGRAMS * TOTAL FORCES FORCES FORCES FORCES FORCES MULTI MULTI MULTI MULTI HF-SCF
CPU TIMES * 586.72 0.03 0.03 0.03 0.03 0.03 55.92 267.29 253.05 4.97 0.02
REAL TIME * 592.99 SEC
DISK USED * 65.98 MB
SF USED * 11.24 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
*** difference derivative;
GRADX(1:3) / AU = -0.1200175158952485E-01
-0.3184162508148987E-01
0.4384337667101383E-01
GRADY(1:3) / AU = 0.4431642030316460E-01
-0.3269487082773731E-01
-0.1162154947542834E-01
GRADZ(1:3) / AU = 0.2670484436570607E-17
-0.5272461568487156E-17
0.2597783428458837E-17
1PROGRAM * FORCE (Gradient of the energy)
SA-MCSCF information from 5106.1
Orbitals from record 3000.2
Number of active orbitals: 15 ( 15 )
Number of occupied orbitals: 15 ( 15 )
Number of electrons= 3 Doublet Space symmetry=1 Wavefunction type: SA-MCSCF
End of calculation of the energy gradient ,IREST= 0
SA-MC NACME FOR STATES 2.1 - 1.1
Atom dE/dx dE/dy dE/dz
1 -48.368614022 -12.814638009 0.000000000
2 35.303623858 -35.399967436 0.000000000
3 13.065036717 48.214558909 0.000000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 30 6.10 600 500 700 960 900 950 970 1000 1100 1400
BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210 1080 1600 129 1650 1700 1380 5101
V H0 H01 AOSYM SMH P2S MOLCAS OPER JKOP CPSAMC
5102 5103 5104 5105 5106 5107 5108 5109 5110 5111
CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC
2 6 0.41 700 1000 3001 3013 3002 3000
GEOM BASIS MCSCF RHF MCSCF MCSCF
PROGRAMS * TOTAL FORCES FORCES FORCES FORCES FORCES FORCES MULTI MULTI MULTI MULTI
CPU TIMES * 586.76 0.03 0.03 0.03 0.03 0.03 0.03 55.92 267.29 253.05 4.97
REAL TIME * 593.03 SEC
DISK USED * 65.98 MB
SF USED * 11.24 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
*** 1-2 derivative coupling;
GRADX(1:3) / AU = -0.4836861402231060E+02
0.3530362385834394E+02
0.1306503671748996E+02
GRADY(1:3) / AU = -0.1281463800856142E+02
-0.3539996743606825E+02
0.4821455890861724E+02
GRADZ(1:3) / AU = -0.1507672763853165E-14
-0.4346975089038204E-15
0.1946053800397727E-14
1PROGRAM * FORCE (Gradient of the energy)
SA-MCSCF information from 5107.1
Orbitals from record 3000.2
Number of active orbitals: 15 ( 15 )
Number of occupied orbitals: 15 ( 15 )
Number of electrons= 3 Doublet Space symmetry=1 Wavefunction type: SA-MCSCF
End of calculation of the energy gradient ,IREST= 0
SA-MC NACME FOR STATES 3.1 - 1.1
Atom dE/dx dE/dy dE/dz
1 0.049178801 -0.083348965 0.000000000
2 0.032364869 -0.163621645 0.000000000
3 0.035196088 0.131599495 0.000000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 30 6.10 600 500 700 960 900 950 970 1000 1100 1400
BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210 1080 1600 129 1650 1700 1380 5101
V H0 H01 AOSYM SMH P2S MOLCAS OPER JKOP CPSAMC
5102 5103 5104 5105 5106 5107 5108 5109 5110 5111
CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC
2 6 0.41 700 1000 3001 3013 3002 3000
GEOM BASIS MCSCF RHF MCSCF MCSCF
PROGRAMS * TOTAL FORCES FORCES FORCES FORCES FORCES FORCES FORCES MULTI MULTI MULTI
CPU TIMES * 586.79 0.03 0.03 0.03 0.03 0.03 0.03 0.03 55.92 267.29 253.05
REAL TIME * 593.07 SEC
DISK USED * 65.98 MB
SF USED * 11.24 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
*** 1-3 derivative coupling;
GRADX(1:3) / AU = 0.4917880142826810E-01
0.3236486944127377E-01
0.3519608761134874E-01
GRADY(1:3) / AU = -0.8334896490995866E-01
-0.1636216454205276E+00
0.1315994949567415E+00
GRADZ(1:3) / AU = 0.3030997759817190E-16
-0.3914804136466967E-16
-0.1855587602283242E-16
1PROGRAM * FORCE (Gradient of the energy)
SA-MCSCF information from 5108.1
Orbitals from record 3000.2
Number of active orbitals: 15 ( 15 )
Number of occupied orbitals: 15 ( 15 )
Number of electrons= 3 Doublet Space symmetry=1 Wavefunction type: SA-MCSCF
End of calculation of the energy gradient ,IREST= 0
SA-MC NACME FOR STATES 4.1 - 1.1
Atom dE/dx dE/dy dE/dz
1 -0.051876333 -0.248269743 0.000000000
2 -0.074292670 0.113281608 0.000000000
3 0.011127293 0.018906907 0.000000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 30 6.10 600 500 700 960 900 950 970 1000 1100 1400
BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210 1080 1600 129 1650 1700 1380 5101
V H0 H01 AOSYM SMH P2S MOLCAS OPER JKOP CPSAMC
5102 5103 5104 5105 5106 5107 5108 5109 5110 5111
CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC
2 6 0.41 700 1000 3001 3013 3002 3000
GEOM BASIS MCSCF RHF MCSCF MCSCF
PROGRAMS * TOTAL FORCES FORCES FORCES FORCES FORCES FORCES FORCES FORCES MULTI MULTI
CPU TIMES * 586.83 0.04 0.03 0.03 0.03 0.03 0.03 0.03 0.03 55.92 267.29
REAL TIME * 593.11 SEC
DISK USED * 65.98 MB
SF USED * 11.24 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
*** 1-4 derivative coupling;
GRADX(1:3) / AU = -0.5187633302147643E-01
-0.7429266992717404E-01
0.1112729261774928E-01
GRADY(1:3) / AU = -0.2482697427394367E+00
0.1132816081034912E+00
0.1890690719617735E-01
GRADZ(1:3) / AU = 0.6192981067509656E-17
0.1302241737110001E-16
0.4568584618331759E-17
1PROGRAM * FORCE (Gradient of the energy)
SA-MCSCF information from 5109.1
Orbitals from record 3000.2
Number of active orbitals: 15 ( 15 )
Number of occupied orbitals: 15 ( 15 )
Number of electrons= 3 Doublet Space symmetry=1 Wavefunction type: SA-MCSCF
End of calculation of the energy gradient ,IREST= 0
SA-MC NACME FOR STATES 3.1 - 2.1
Atom dE/dx dE/dy dE/dz
1 -0.016652975 -0.009804678 0.000000000
2 -0.116958011 0.074102437 0.000000000
3 0.248042273 0.051148834 0.000000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 30 6.10 600 500 700 960 900 950 970 1000 1100 1400
BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210 1080 1600 129 1650 1700 1380 5101
V H0 H01 AOSYM SMH P2S MOLCAS OPER JKOP CPSAMC
5102 5103 5104 5105 5106 5107 5108 5109 5110 5111
CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC
2 6 0.41 700 1000 3001 3013 3002 3000
GEOM BASIS MCSCF RHF MCSCF MCSCF
PROGRAMS * TOTAL FORCES FORCES FORCES FORCES FORCES FORCES FORCES FORCES FORCES MULTI
CPU TIMES * 586.87 0.03 0.04 0.03 0.03 0.03 0.03 0.03 0.03 0.03 55.92
REAL TIME * 593.15 SEC
DISK USED * 65.98 MB
SF USED * 11.24 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
*** 2-3 derivative coupling;
GRADX(1:3) / AU = -0.1665297481360441E-01
-0.1169580107764287E+00
0.2480422733240032E+00
GRADY(1:3) / AU = -0.9804678195186434E-02
0.7410243691796706E-01
0.5114883368047083E-01
GRADZ(1:3) / AU = -0.5199489255550467E-17
-0.3598101535268108E-17
0.6737804608371603E-18
1PROGRAM * FORCE (Gradient of the energy)
SA-MCSCF information from 5110.1
Orbitals from record 3000.2
Number of active orbitals: 15 ( 15 )
Number of occupied orbitals: 15 ( 15 )
Number of electrons= 3 Doublet Space symmetry=1 Wavefunction type: SA-MCSCF
End of calculation of the energy gradient ,IREST= 0
SA-MC NACME FOR STATES 4.1 - 2.1
Atom dE/dx dE/dy dE/dz
1 -0.132731790 -0.036424942 0.000000000
2 0.162948724 -0.030223148 0.000000000
3 0.084908815 -0.047114967 0.000000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 30 6.10 600 500 700 960 900 950 970 1000 1100 1400
BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210 1080 1600 129 1650 1700 1380 5101
V H0 H01 AOSYM SMH P2S MOLCAS OPER JKOP CPSAMC
5102 5103 5104 5105 5106 5107 5108 5109 5110 5111
CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC
2 6 0.41 700 1000 3001 3013 3002 3000
GEOM BASIS MCSCF RHF MCSCF MCSCF
PROGRAMS * TOTAL FORCES FORCES FORCES FORCES FORCES FORCES FORCES FORCES FORCES FORCES
CPU TIMES * 586.90 0.03 0.03 0.04 0.03 0.03 0.03 0.03 0.03 0.03 0.03
REAL TIME * 593.19 SEC
DISK USED * 65.98 MB
SF USED * 11.24 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
*** 2-4 derivative coupling;
GRADX(1:3) / AU = -0.1327317902765413E+00
0.1629487242655662E+00
0.8490881477533435E-01
GRADY(1:3) / AU = -0.3642494154607434E-01
-0.3022314802358376E-01
-0.4711496698531694E-01
GRADZ(1:3) / AU = -0.6418810193571743E-16
0.1345491922481474E-16
-0.1807358291361699E-17
1PROGRAM * FORCE (Gradient of the energy)
SA-MCSCF information from 5111.1
Orbitals from record 3000.2
Number of active orbitals: 15 ( 15 )
Number of occupied orbitals: 15 ( 15 )
Number of electrons= 3 Doublet Space symmetry=1 Wavefunction type: SA-MCSCF
End of calculation of the energy gradient ,IREST= 0
SA-MC NACME FOR STATES 4.1 - 3.1
Atom dE/dx dE/dy dE/dz
1 48.256750365 13.420873946 0.000000000
2 -35.821771078 34.805477793 0.000000000
3 -12.434741733 -48.226581956 0.000000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 30 6.10 600 500 700 960 900 950 970 1000 1100 1400
BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210 1080 1600 129 1650 1700 1380 5101
V H0 H01 AOSYM SMH P2S MOLCAS OPER JKOP CPSAMC
5102 5103 5104 5105 5106 5107 5108 5109 5110 5111
CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC
2 6 0.41 700 1000 3001 3013 3002 3000
GEOM BASIS MCSCF RHF MCSCF MCSCF
PROGRAMS * TOTAL FORCES FORCES FORCES FORCES FORCES FORCES FORCES FORCES FORCES FORCES
CPU TIMES * 586.94 0.03 0.03 0.03 0.04 0.03 0.03 0.03 0.03 0.03 0.03
REAL TIME * 593.23 SEC
DISK USED * 65.98 MB
SF USED * 11.24 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
*** 3-4 derivative coupling;
GRADX(1:3) / AU = 0.4825675036482954E+02
-0.3582177107776724E+02
-0.1243474173337407E+02
GRADY(1:3) / AU = 0.1342087394638460E+02
0.3480547779301958E+02
-0.4822658195599396E+02
GRADZ(1:3) / AU = -0.2453092006221669E-13
0.2188048674434734E-13
0.2719171397190932E-14
PROGRAM * MATROP
Orbitals WFN read from record 3000.2 Type=MCSCF/NATURAL (state averaged)
Matrix WFN written to file wfn.dat
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 30 6.10 600 500 700 960 900 950 970 1000 1100 1400
BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210 1080 1600 129 1650 1700 1380 5101
V H0 H01 AOSYM SMH P2S MOLCAS OPER JKOP CPSAMC
5102 5103 5104 5105 5106 5107 5108 5109 5110 5111
CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC CPSAMC
2 6 0.41 700 1000 3001 3013 3002 3000
GEOM BASIS MCSCF RHF MCSCF MCSCF
PROGRAMS * TOTAL MATROP FORCES FORCES FORCES FORCES FORCES FORCES FORCES FORCES FORCES
CPU TIMES * 586.96 0.02 0.03 0.03 0.03 0.04 0.03 0.03 0.03 0.03 0.03
REAL TIME * 593.27 SEC
DISK USED * 65.98 MB
SF USED * 11.24 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
ILLEGAL COMMAND ~
MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI
MULTI MULTI
-1.18056029 -1.24292973 -1.24311941 -1.51289250 -1.51334889 -1.18056029 -1.24292973 -1.24311941
-1.51289250 -1.51334889
**********************************************************************************************************************************
Variable memory released
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