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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#26 2021-07-20 03:15:19
- dz1824027
- Member
- Registered: 2021-07-19
- Posts: 4
Re: SINGLE_ANISO - How to use?
Hi,
Sorry for not giving much detail information about errors I met. Here I include them:
EIGENSTATES OF A SPIN-FREE HAMILTONIAN WILL BE COMPUTED BASED ON:
a Hamiltonian matrix assumed to be diagonal with energies read from the wavefunction file(s).
SO coupling elements will be added.
EIGENSTATES OF SPIN-ORBIT HAMILTONIAN WILL BE COMPUTED
MATRIX ELEMENTS OVER SPIN EIGENSTATES FOR:
ANGMOM 1 (ANTISING) ANGMOM 2 (ANTISING) ANGMOM 3 (ANTISING)
AMFI 1 (ANTITRIP) AMFI 2 (ANTITRIP) AMFI 3 (ANTITRIP)
Nr of states: 10
State: 1 2 3 4 5 6 7 8 9 10
JobIph: 1 1 1 1 1 1 1 1 1 1
Root nr: 1 2 3 4 5 6 7 8 9 10
--- Stop Module: rassi at Mon Jul 19 19:45:46 2021 /rc=-1 ---
*** files: co2.rassi.h5 xmldump
saved to directory /home/niuke/Molecule/CoII_complex
Aborting...Offline
#27 2021-07-20 03:24:12
- liviu.ungur
- Member
- From: Leuven, Belgium + Lund, Sweden
- Registered: 2015-11-18
- Posts: 15
Re: SINGLE_ANISO - How to use?
Please attach here the full input/output and error message. The provided info is not enough to understand the origin of this error. SINGLE_ANISO is working fine in all versions of MOLCAS and OPENMOLCAS, at least to my knowledge. Did the RASSCF finish OK in your case?
Last edited by liviu.ungur (2021-07-20 03:45:18)
Offline
#28 2021-07-20 03:50:31
- dz1824027
- Member
- Registered: 2021-07-19
- Posts: 4
Re: SINGLE_ANISO - How to use?
Dear all,
I've tested the same example with other version of OPENMOLCAS: OPENMOLCAS v18.0, it works this time.
So maybe this is a bug of that release of OPENMOLCAS.
Offline
#29 2021-07-20 03:52:55
- liviu.ungur
- Member
- From: Leuven, Belgium + Lund, Sweden
- Registered: 2015-11-18
- Posts: 15
Re: SINGLE_ANISO - How to use?
dz1824027 wrote:
Dear all,
I've tested the same example with other version of OPENMOLCAS: OPENMOLCAS v18.0, it works this time.
So maybe this is a bug of that release of OPENMOLCAS.
XMUL keyword of CASPT2 has certainly changed. Groups are not allowed anymore. CASSCF/RASSI/SINGLE_ANISO should work in any case.
Offline
#30 2021-07-20 04:22:54
- dz1824027
- Member
- Registered: 2021-07-19
- Posts: 4
Re: SINGLE_ANISO - How to use?
Hi,
Sorry for not using code mode or quote mode to put my output file here,
I've checked RASSCF, it's ok. And the error ocurrs only in RASSI module.
In addition, in err file, it says:
HDF5-DIAG: Error detected in HDF5 (1.8.12) thread 0:
#000: ../../src/H5T.c line 1763 in H5Tclose(): not a datatype
major: Invalid arguments to routine
minor: Inappropriate type
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2B197688B697
#1 0x2B197688BCDE
#2 0x2B197745E2EF
#3 0x44D749 in nrcoup_
#4 0x40AC36 in cxinit_
#5 0x42B701 in gtdmctl_
#6 0x49A241 in rassi_ Here is the output file:
This run of MOLCAS is using the pymolcas driver
OPE
OPE NMOL CASOP ENMOLC A SO
OPE NMOLC AS OP EN MO LC AS OP
OPENM OL CA SO PE NM OL CA SOP EN
OP EN MO LC AS OP ENMOL CASO PENMOL
OP EN MO LC AS OP EN MO LC ASO
OP E NMOL C AS OP EN MO LC AS OP
OP E NMO LC AS OPEN MO LCASOP EN M
O PEN MO LCA SO
OPE NMO L CAS OP
OPENMOL CASOP ENMOL CASOPE
OPENMOLCA SOPENMOLCASOPEN MOLCASOPE
OPENMOLCAS OP EN MOL CAS
OPENMOLCAS OP ENM O LCA
OPENMOLCAS OPEN MOLCASO P E NMO
OPENMOLCAS OP E N MOL
OPENMOLCA SO PENM O L CAS OPEN MO LCAS
OPENMOLCA SOP ENM O L CAS OP EN MOLC AS O
OPENMOLCA SOPE NM O LCA S OP EN MO
OPENMOLC AS O PEN M OL CA SOPE
OPENMO LCASOPE NMOL C ASO P ENMOLC AS
OPE NMO LCA SO P E NM OL CA SO PE N MO
OPENMOLCA SOPE NMO LCAS O P ENMO
OPENMOLCASOPENMOLCASOPENMOLCASOPENMOLCA
OPENMOLCASOPENMOLCASOPENMOLCASOPE
OPENMOLCASOPENMOLCASOPENM
OPENMOLCASOPENMOLCA version: v19.11-39-gc72dbf0
OPENMOLCASO
OPE tag:
OpenMolcas is free software; you can redistribute it and/or modify it
under the terms of the GNU Lesser General Public License version 2.1.
OpenMolcas is distributed in the hope that it will be useful, but it
is provided "as is" and without any express or implied warranties.
For more details see the full text of the license in the file
LICENSE or in <[url]http://www.gnu.org/licenses/[/url]>.
Copyright (C) The OpenMolcas Authors
For the author list and the recommended citation,
consult the file CONTRIBUTORS.md
*************************************************
* pymolcas version py1.10 *
* build 9ead62c274ce0aa10a12879e848d75c9 *
* (after the EMIL interpreter by V. Veryazov) *
*************************************************
configuration info
------------------
C Compiler ID: GNU
C flags: -std=gnu99 -fopenmp
Fortran Compiler ID: GNU
Fortran flags: -fno-aggressive-loop-optimizations -cpp -fdefault-integer-8 -fopenmp
Definitions: _MOLCAS_;_I8_;_LINUX_;_MKL_;_DMRG_
Parallel: OFF (GA=OFF)
---------------------------------------------------------
|
| Project: co2
| Submitted from: /home/niuke/Molecule/CoII_complex
| Scratch area: /SSD/MOLCASTMP/co2
| Save outputs to: /home/niuke/Molecule/CoII_complex
| Molcas: /opt/OpenMolcas/build
|
| Scratch area is empty
|
| MOLCAS_DRIVER = /home/niuke/Application/bin/molcas
| MOLCAS_KEEP_WORKDIR = YES
| MOLCAS_MAXITER = 2000
| MOLCAS_NPROC = 28
| MOLCAS_NPROCS = 1
| MOLCAS_SOURCE = /opt/OpenMolcas
| MOLCAS_STRUCTURE = 0
|
---------------------------------------------------------
++ --------- Input file ---------
&SEWARD
Title
cobalt example
ANGM
-2.80118000 9.91634000 19.40386000 Angstrom
AMFI
Basis Set
Co.ANO-RCC-MB.
Co1 -2.80118000 9.91634000 19.40386000 Angstrom
End of Basis Set
Basis Set
O.ANO-RCC-MB.
O2 -3.59660000 12.00284000 20.51731000 Angstrom
O3 -5.12835000 10.85934000 19.53431000 Angstrom
O5 -5.70975000 12.39302000 20.99406000 Angstrom
O6 -1.30202341 11.67611386 19.17300658 Angstrom
O7 -3.84191000 9.45315000 21.48634000 Angstrom
O8 -1.27500262 8.12582233 19.18634310 Angstrom
O13 -3.94611990 9.65426823 17.48476360 Angstrom
End of Basis Set
Basis Set
N.ANO-RCC-MB.
N4 -4.85020000 11.78071000 20.36823000 Angstrom
End of Basis Set
Basis Set
H.ANO-RCC-MB.
H9 -1.23636310 12.09677337 18.41017549 Angstrom
H10 -1.07910455 7.59540828 19.85227241 Angstrom
H11 -3.30514987 9.28034259 22.26327382 Angstrom
H12 -4.79957696 9.43862752 21.55163236 Angstrom
H14 -4.64801074 9.00163025 17.42987361 Angstrom
H15 -3.73273676 10.19508893 16.72083912 Angstrom
H16 -0.75470916 11.94100908 19.91589125 Angstrom
End of Basis Set
End Of Input
&RASSCF
SYMM
1
Spin
4
nActel
7 0 0
Inactive
45
Ras1
0
Ras2
5
Ras3
0
CIROOT
10 10 1
OrbL
ALL
ORBA
FULL
End Of Input
>>> COPY $Project.JobIph JOB001
&RASSI
MEES
Properties
3
'AngMom ' 1
'AngMom ' 2
'AngMom ' 3
NR OF JOBIPHS
1 10
1 2 3 4 5 6 7 8 9 10
SpinOrbit
EJOB
End of Input
-- ----------------------------------
--- Start Module: seward at Mon Jul 19 19:44:16 2021 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&SEWARD
only a single process is used
available to each process: 1.0 TB of memory, 28 threads
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
SEWARD will generate:
Multipole Moment integrals up to order 2
Kinetic Energy integrals
Nuclear Attraction integrals (point charge)
One-Electron Hamiltonian integrals
Velocity integrals
Relativistic Douglas-Kroll-Hess integrals:
- Parametrization : EXP
- DKH order of Hamiltonian: 2
- DKH order of Properties : 0
- multipole moment operators
- electric potential operators
- contact operators
Orbital angular momentum around (-5.2935 18.7392 36.6680 )
Velocity quadrupole around (-6.3929 19.7455 37.2055 )
Atomic mean-field integrals
Two-Electron Repulsion integrals
Title:
cobalt example
Integrals are discarded if absolute value <: 0.10E-13
Integral cutoff threshold is set to <: 0.10E-15
++ Symmetry information:
---------------------
Character Table for C1
E
a 1 x, y, xy, Rz, z, xz, Ry, yz, Rx, I
--
++ Basis set information:
----------------------
Basis set label: CO.ANO-RCC...4S3P1D.
Electronic valence basis set:
------------------
Associated Effective Charge 27.000000 au
Associated Actual Charge 27.000000 au
Nuclear Model: Point charge
Shell nPrim nBasis Cartesian Spherical Contaminant
s 21 4 X
p 15 3 X
d 10 1 X
Basis set label: O.ANO-RCC...2S1P.
Electronic valence basis set:
------------------
Associated Effective Charge 8.000000 au
Associated Actual Charge 8.000000 au
Nuclear Model: Point charge
Shell nPrim nBasis Cartesian Spherical Contaminant
s 14 2 X
p 9 1 X
Basis set label: N.ANO-RCC...2S1P.
Electronic valence basis set:
------------------
Associated Effective Charge 7.000000 au
Associated Actual Charge 7.000000 au
Nuclear Model: Point charge
Shell nPrim nBasis Cartesian Spherical Contaminant
s 14 2 X
p 9 1 X
Basis set label: H.ANO-RCC...1S.
Electronic valence basis set:
------------------
Associated Effective Charge 1.000000 au
Associated Actual Charge 1.000000 au
Nuclear Model: Point charge
Shell nPrim nBasis Cartesian Spherical Contaminant
s 8 1 X
--
++ Molecular structure info:
-------------------------
************************************************
**** Cartesian Coordinates / Bohr, Angstrom ****
************************************************
Center Label x y z x y z
1 CO1 -5.293463 18.739167 36.667981 -2.801180 9.916340 19.403860
2 O2 -6.796589 22.682080 38.772097 -3.596600 12.002840 20.517310
3 O3 -9.691177 20.521178 36.914496 -5.128350 10.859340 19.534310
4 O5 -10.789864 23.419414 39.673024 -5.709750 12.393020 20.994060
5 O6 -2.460468 22.064657 36.231731 -1.302023 11.676114 19.173007
6 O7 -7.260158 17.863865 40.603298 -3.841910 9.453150 21.486340
7 O8 -2.409406 15.355579 36.256934 -1.275003 8.125822 19.186343
8 O13 -7.457086 18.243923 33.041415 -3.946120 9.654268 17.484764
9 N4 -9.165550 22.262315 38.490376 -4.850200 11.780710 20.368230
10 H9 -2.336388 22.859589 34.790190 -1.236363 12.096773 18.410175
11 H10 -2.039212 14.353241 37.515358 -1.079105 7.595408 19.852272
12 H11 -6.245828 17.537306 42.071490 -3.305150 9.280343 22.263274
13 H12 -9.069886 17.836421 40.726683 -4.799577 9.438628 21.551632
14 H14 -8.783467 17.010616 32.937688 -4.648011 9.001630 17.429874
15 H15 -7.053850 19.265926 31.597807 -3.732737 10.195089 16.720839
16 H16 -1.426194 22.565237 37.635580 -0.754709 11.941009 19.915891
*************************************************
**** InterNuclear Distances / Bohr, Angstrom ****
*************************************************
Atom centers Bohr Angstrom
10 H9 5 O6 1.650865 0.873600
11 H10 7 O8
12 H11 6 O7 1.814137 0.960000
13 H12 6 O7
14 H14 8 O13
15 H15 8 O13
16 H16 5 O6
9 N4 4 O5 2.318605 1.226953
9 N4 3 O3 2.406500 1.273465
9 N4 2 O2 2.422301 1.281827
16 H16 10 H9 3.001890 1.588532
13 H12 12 H11 3.142178 1.662769
15 H15 14 H14
3 O3 2 O2 4.061874 2.149451
4 O5 3 O3 4.149260 2.195694
4 O5 2 O2 4.159516 2.201121
8 O13 1 CO1 4.251884 2.250000
5 O6 1 CO1 4.390338 2.323267
7 O8 1 CO1 4.464909 2.362728
6 O7 1 CO1 4.485617 2.373686
13 H12 3 O3 4.703902 2.489198
2 O2 1 CO1 4.715216 2.495185
3 O3 1 CO1 4.751444 2.514356
13 H12 9 N4 4.959714 2.624567
8 O13 3 O3 5.017750 2.655279
5 O6 2 O2 5.063261 2.679362
6 O7 3 O3 5.155428 2.728135
6 O7 2 O2 5.175268 2.738634
9 N4 6 O7 5.238447 2.772067
14 H14 3 O3 5.381728 2.847888
14 H14 1 CO1 5.392876 2.853787
15 H15 1 CO1
10 H9 1 CO1 5.408167 2.861879
16 H16 2 O2 5.490580 2.905490
16 H16 1 CO1 5.525471 2.923953
11 H10 1 CO1 5.526711 2.924610
9 N4 1 CO1 5.543172 2.933320
12 H11 1 CO1 5.616883 2.972327
13 H12 1 CO1
--
Nuclear Potential Energy 783.91641628 au
Basis set specifications :
Symmetry species a
Basis functions 65
Input file to MOLDEN was generated!
--- Stop Module: seward at Mon Jul 19 19:45:36 2021 /rc=_RC_ALL_IS_WELL_ ---
*** files: co2.GssOrb co2.guessorb.h5 co2.guessorb.molden xmldump
saved to directory /home/niuke/Molecule/CoII_complex
--- Module seward spent 1 minute 19 seconds ---
*** symbolic link created: INPORB -> co2.GssOrb
--- Start Module: rasscf at Mon Jul 19 19:45:36 2021 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&RASSCF
only a single process is used
available to each process: 1.0 TB of memory, 28 threads
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
Header of the ONEINT file:
--------------------------
cobalt example
Integrals generated by seward 4.2.0 , Mon Jul 19 19:44:46 2021
OrdInt status: non-squared
Cartesian coordinates in Angstrom:
-----------------------------------------------------
No. Label X Y Z
-----------------------------------------------------
1 CO1 -2.80118000 9.91634000 19.40386000
2 O2 -3.59660000 12.00284000 20.51731000
3 O3 -5.12835000 10.85934000 19.53431000
4 O5 -5.70975000 12.39302000 20.99406000
5 O6 -1.30202341 11.67611386 19.17300658
6 O7 -3.84191000 9.45315000 21.48634000
7 O8 -1.27500262 8.12582233 19.18634310
8 O13 -3.94611990 9.65426823 17.48476360
9 N4 -4.85020000 11.78071000 20.36823000
10 H9 -1.23636310 12.09677337 18.41017549
11 H10 -1.07910455 7.59540828 19.85227241
12 H11 -3.30514987 9.28034259 22.26327382
13 H12 -4.79957696 9.43862752 21.55163236
14 H14 -4.64801074 9.00163025 17.42987361
15 H15 -3.73273676 10.19508893 16.72083912
16 H16 -0.75470916 11.94100908 19.91589125
-----------------------------------------------------
Nuclear repulsion energy = 783.91641628
++ Wave function specifications:
-----------------------------
Number of closed shell electrons 90
Number of electrons in active shells 7
Max number of holes in RAS1 space 0
Max nr of electrons in RAS3 space 0
Number of inactive orbitals 45
Number of active orbitals 5
Number of secondary orbitals 15
Spin quantum number 1.5
State symmetry 1
--
++ Orbital specifications:
-----------------------
Symmetry species 1
a
Frozen orbitals 0
Inactive orbitals 45
Active orbitals 5
RAS1 orbitals 0
RAS2 orbitals 5
RAS3 orbitals 0
Secondary orbitals 15
Deleted orbitals 0
Number of basis functions 65
--
++ CI expansion specifications:
----------------------------
Number of CSFs 10
Number of determinants 10
Number of root(s) required 10
Root chosen for geometry opt. 10
CI roots used 1 2 3 4 5 6 7 8 9 10
weights 0.100 0.100 0.100 0.100 0.100 0.100 0.100 0.100 0.100 0.100
highest root included in the CI 10
max. size of the explicit Hamiltonian 10
--
++ Optimization specifications:
----------------------------
RASSCF algorithm: Conventional
Maximum number of macro iterations 200
Maximum number of SX iterations 100
Threshold for RASSCF energy 0.100E-07
Threshold for max MO rotation 0.100E+00
Threshold for max BLB element 0.100E-03
Level shift parameter 0.500E+00
Make Quasi-Newton update
--
Orbitals from runfile: guessorb orbitals
The MO-coefficients are taken from guessorb on runfile
Total molecular charge 0.00
************************************************************************************************************************
* *
* Wave function control section *
* *
************************************************************************************************************************
RASSCF iterations: Energy and convergence statistics
----------------------------------------------------
Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Walltime
iter iter root energy change param element value shift minimum type update hh:mm:ss
Nr of preliminary CI iterations: 1
Total energies have been shifted. Add -1000.00 au
1 1 15 0 -970.93047814 0.00E+00 0.23E+00* 25 51 1 -0.43E+00* 1.41 0.00 SX NO 0:00:00
2 1 15 0 -972.41669785 -0.15E+01* 0.22E+00* 26 53 1 0.23E+00* 0.82 0.00 SX NO 0:00:00
3 1 12 0 -973.22531746 -0.81E+00* 0.24E+00* 15 65 1 -0.15E+00* 0.59 0.00 SX NO 0:00:00
4 1 12 0 -973.53711228 -0.31E+00* 0.24E+00* 15 65 1 -0.11E+00* 0.41 0.00 SX NO 0:00:00
5 1 11 0 -973.72953109 -0.19E+00* 0.16E+00* 17 63 1 -0.67E-01* 0.40 1.84 QN YES 0:00:00
6 1 10 0 -973.81342769 -0.84E-01* -0.79E-01 46 51 1 0.40E-01* 0.40 1.45 QN YES 0:00:00
7 1 10 0 -973.84457788 -0.31E-01* -0.17E+00* 45 48 1 0.36E-01* 0.40 2.50 QN YES 0:00:00
8 1 9 0 -973.89768507 -0.53E-01* 0.21E+00* 45 48 1 0.47E-01* 0.44 2.29 QN YES 0:00:00
9 1 9 0 -973.94099158 -0.43E-01* 0.60E-01 44 51 1 -0.59E-01* 0.51 1.12 QN YES 0:00:00
10 1 9 0 -973.95525831 -0.14E-01* -0.57E-01 46 51 1 -0.57E-01* 0.52 2.09 QN YES 0:00:00
11 1 9 0 -973.98399835 -0.29E-01* 0.66E-01 46 51 1 -0.57E-01* 0.53 1.99 QN YES 0:00:00
12 1 9 0 -974.00283957 -0.19E-01* 0.34E-01 46 51 1 -0.39E-01* 0.53 1.62 LS YES 0:00:00
13 1 9 0 -974.00605213 -0.32E-02* 0.26E-01 46 51 1 -0.29E-01* 0.53 1.22 QN YES 0:00:00
14 1 8 0 -974.00969451 -0.36E-02* 0.27E-01 46 51 1 -0.15E-01* 0.54 2.17 LS YES 0:00:00
15 1 8 0 -974.01116391 -0.15E-02* 0.98E-02 32 58 1 0.74E-02* 0.54 1.13 QN YES 0:00:00
16 1 8 0 -974.01164930 -0.49E-03* 0.41E-02 43 51 1 -0.51E-02* 0.54 1.53 QN YES 0:00:00
17 1 7 0 -974.01181902 -0.17E-03* 0.31E-02 43 51 1 -0.28E-02* 0.54 1.40 QN YES 0:00:00
18 1 7 0 -974.01187464 -0.56E-04* -0.22E-02 43 51 1 -0.13E-02* 0.54 1.60 QN YES 0:00:00
19 1 7 0 -974.01189841 -0.24E-04* -0.77E-03 32 58 1 -0.75E-03* 0.54 1.35 QN YES 0:00:00
20 1 6 0 -974.01190399 -0.56E-05* -0.40E-03 45 51 1 -0.45E-03* 0.54 1.42 QN YES 0:00:00
21 1 6 0 -974.01190561 -0.16E-05* -0.27E-03 45 51 1 -0.25E-03* 0.54 1.41 QN YES 0:00:00
22 1 6 0 -974.01190611 -0.49E-06* -0.18E-03 45 51 1 -0.13E-03* 0.54 1.47 QN YES 0:00:00
23 1 5 0 -974.01190628 -0.17E-06* 0.11E-03 45 51 1 -0.72E-04 0.54 1.44 QN YES 0:00:00
24 1 5 0 -974.01190634 -0.58E-07* -0.65E-04 45 51 1 -0.42E-04 0.54 1.48 QN YES 0:00:00
25 1 5 0 -974.01190636 -0.21E-07* -0.35E-04 45 51 1 -0.23E-04 0.54 1.46 QN YES 0:00:00
26 1 5 0 -974.01190637 -0.72E-08 -0.16E-04 43 51 1 0.13E-04 0.54 1.43 QN YES 0:00:00
Convergence after 26 iterations
27 1 5 0 -974.01190637 -0.21E-08 -0.16E-04 43 51 1 0.69E-05 0.54 1.43 QN YES 0:00:00
************************************************************************************************************************
Wave function printout:
occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down)
************************************************************************************************************************
Note: transformation to natural orbitals
has been made, which may change the order of the CSFs.
printout of CI-coefficients larger than 0.05 for root 1
energy= -1974.043653
conf/sym 11111 Coeff Weight
1 22uuu 0.56826 0.32292
2 2u2uu 0.39941 0.15953
3 2uu2u 0.49736 0.24737
4 2uuu2 0.25525 0.06515
5 u22uu 0.28013 0.07847
6 u2u2u -0.17669 0.03122
7 u2uu2 -0.17782 0.03162
8 uu22u -0.16911 0.02860
9 uu2u2 0.14808 0.02193
10 uuu22 0.11489 0.01320
printout of CI-coefficients larger than 0.05 for root 2
energy= -1974.042540
conf/sym 11111 Coeff Weight
1 22uuu 0.26929 0.07252
2 2u2uu -0.61339 0.37624
4 2uuu2 0.48167 0.23200
5 u22uu 0.10231 0.01047
7 u2uu2 0.27712 0.07680
8 uu22u 0.35991 0.12953
10 uuu22 0.31860 0.10151
printout of CI-coefficients larger than 0.05 for root 3
energy= -1974.037152
conf/sym 11111 Coeff Weight
1 22uuu 0.12281 0.01508
2 2u2uu -0.14247 0.02030
4 2uuu2 0.07950 0.00632
5 u22uu -0.52544 0.27608
6 u2u2u -0.51505 0.26528
7 u2uu2 -0.57691 0.33283
8 uu22u 0.21261 0.04520
9 uu2u2 -0.16819 0.02829
10 uuu22 -0.10206 0.01042
printout of CI-coefficients larger than 0.05 for root 4
energy= -1974.034384
conf/sym 11111 Coeff Weight
1 22uuu 0.14472 0.02094
2 2u2uu -0.13867 0.01923
3 2uu2u 0.55410 0.30703
4 2uuu2 -0.17059 0.02910
5 u22uu -0.33511 0.11230
6 u2u2u 0.07148 0.00511
7 u2uu2 0.40954 0.16773
8 uu22u -0.13909 0.01935
9 uu2u2 -0.51365 0.26384
10 uuu22 -0.23531 0.05537
printout of CI-coefficients larger than 0.05 for root 5
energy= -1974.033835
conf/sym 11111 Coeff Weight
1 22uuu 0.11560 0.01336
2 2u2uu -0.07250 0.00526
3 2uu2u -0.07838 0.00614
4 2uuu2 -0.35012 0.12258
5 u22uu 0.64632 0.41773
6 u2u2u -0.29120 0.08480
8 uu22u 0.35313 0.12470
9 uu2u2 -0.37601 0.14139
10 uuu22 -0.28684 0.08228
printout of CI-coefficients larger than 0.05 for root 6
energy= -1974.031101
conf/sym 11111 Coeff Weight
1 22uuu -0.38579 0.14883
2 2u2uu -0.42146 0.17762
3 2uu2u 0.41511 0.17232
4 2uuu2 -0.28317 0.08018
5 u22uu 0.17647 0.03114
6 u2u2u -0.39062 0.15258
7 u2uu2 -0.07698 0.00593
8 uu22u -0.30264 0.09159
9 uu2u2 0.28976 0.08396
10 uuu22 0.23629 0.05583
printout of CI-coefficients larger than 0.05 for root 7
energy= -1974.027022
conf/sym 11111 Coeff Weight
1 22uuu 0.15157 0.02297
2 2u2uu 0.08625 0.00744
4 2uuu2 -0.45525 0.20725
5 u22uu -0.07854 0.00617
6 u2u2u 0.23419 0.05484
7 u2uu2 -0.18541 0.03438
8 uu22u 0.16096 0.02591
9 uu2u2 -0.26861 0.07215
10 uuu22 0.75414 0.56872
printout of CI-coefficients larger than 0.05 for root 8
energy= -1973.965231
conf/sym 11111 Coeff Weight
1 22uuu 0.45608 0.20801
3 2uu2u -0.13491 0.01820
4 2uuu2 -0.48953 0.23964
5 u22uu -0.23836 0.05682
6 u2u2u -0.16317 0.02662
7 u2uu2 0.32323 0.10447
8 uu22u 0.16443 0.02704
9 uu2u2 0.55240 0.30514
10 uuu22 -0.11432 0.01307
printout of CI-coefficients larger than 0.05 for root 9
energy= -1973.953501
conf/sym 11111 Coeff Weight
2 2u2uu 0.20997 0.04409
3 2uu2u -0.39315 0.15457
4 2uuu2 0.09635 0.00928
6 u2u2u -0.57245 0.32770
7 u2uu2 0.41015 0.16822
8 uu22u -0.36732 0.13493
9 uu2u2 -0.27137 0.07364
10 uuu22 0.29304 0.08587
printout of CI-coefficients larger than 0.05 for root 10
energy= -1973.950645
conf/sym 11111 Coeff Weight
1 22uuu -0.41814 0.17484
2 2u2uu 0.43509 0.18931
3 2uu2u 0.30612 0.09371
4 2uuu2 0.09213 0.00849
5 u22uu -0.09819 0.00964
6 u2u2u -0.22641 0.05126
7 u2uu2 0.27616 0.07627
8 uu22u 0.61086 0.37315
9 uu2u2 0.09800 0.00960
10 uuu22 0.11719 0.01373
Natural orbitals and occupation numbers for root 1
sym 1: 1.901275 1.901275 1.098725 1.000000 1.098725
Natural orbitals and occupation numbers for root 2
sym 1: 1.913656 1.086344 1.913656 1.000000 1.086344
Natural orbitals and occupation numbers for root 3
sym 1: 1.000000 1.945673 1.945673 1.054327 1.054327
Natural orbitals and occupation numbers for root 4
sym 1: 1.374597 1.000000 1.625403 1.374597 1.625403
Natural orbitals and occupation numbers for root 5
sym 1: 1.000000 1.738545 1.738545 1.261455 1.261455
Natural orbitals and occupation numbers for root 6
sym 1: 1.899058 1.100942 1.000000 1.899058 1.100942
Natural orbitals and occupation numbers for root 7
sym 1: 1.000000 1.000942 1.000942 1.999058 1.999058
Natural orbitals and occupation numbers for root 8
sym 1: 1.748868 1.251132 1.251132 1.000000 1.748868
Natural orbitals and occupation numbers for root 9
sym 1: 1.000000 1.825620 1.174380 1.825620 1.174380
Natural orbitals and occupation numbers for root 10
sym 1: 1.000000 1.147727 1.852273 1.852273 1.147727
************************************************************************************************************************
* *
* Final results *
* *
************************************************************************************************************************
++ Wave function specifications:
-----------------------------
Number of closed shell electrons 90
Number of electrons in active shells 7
Max number of holes in RAS1 space 0
Max nr of electrons in RAS3 space 0
Number of inactive orbitals 45
Number of active orbitals 5
Number of secondary orbitals 15
Spin quantum number 1.5
State symmetry 1
--
++ Orbital specifications:
-----------------------
Symmetry species 1
a
Frozen orbitals 0
Inactive orbitals 45
Active orbitals 5
RAS1 orbitals 0
RAS2 orbitals 5
RAS3 orbitals 0
Secondary orbitals 15
Deleted orbitals 0
Number of basis functions 65
--
++ CI expansion specifications:
----------------------------
Number of CSFs 10
Number of determinants 10
Number of root(s) required 10
CI roots used 1 2 3 4 5 6 7 8 9 10
weights 0.100 0.100 0.100 0.100 0.100 0.100 0.100 0.100 0.100 0.100
highest root included in the CI 10
Root passed to geometry opt. 10
--
++ Final optimization conditions:
------------------------------
Average CI energy -1974.01190637
RASSCF energy for state 10 -1973.95064513
Super-CI energy -0.00000000
RASSCF energy change -0.00000000
Max change in MO coefficients 0.130E-04
Max non-diagonal density matrix element -0.158E-04
Maximum BLB matrix element 0.686E-05
(orbital pair 43, 51 in symmetry 1)
Norm of electronic gradient 0.246E-01
--
Final state energy(ies):
------------------------
:: RASSCF root number 1 Total energy: -1974.04365333
:: RASSCF root number 2 Total energy: -1974.04254037
:: RASSCF root number 3 Total energy: -1974.03715163
:: RASSCF root number 4 Total energy: -1974.03438413
:: RASSCF root number 5 Total energy: -1974.03383468
:: RASSCF root number 6 Total energy: -1974.03110104
:: RASSCF root number 7 Total energy: -1974.02702178
:: RASSCF root number 8 Total energy: -1973.96523070
:: RASSCF root number 9 Total energy: -1973.95350088
:: RASSCF root number 10 Total energy: -1973.95064513
++ Molecular orbitals:
-------------------
Pseudonatural active orbitals and approximate occupation numbers
Molecular orbitals for symmetry species 1: a
Orbital 1 2 3 4 5 6 7 8 9 10
Energy -286.0338 -35.7207 -30.4955 -30.4952 -30.4944 -20.6255 -20.6229 -20.6004 -20.5469 -20.4795
Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
1 CO1 1s 1.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000
2 CO1 2s 0.0000 1.0000 -0.0001 0.0000 -0.0006 0.0000 0.0000 0.0000 -0.0000 0.0000
3 CO1 3s -0.0000 -0.0003 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000
4 CO1 4s 0.0000 0.0001 0.0000 -0.0000 0.0000 0.0001 0.0001 0.0001 -0.0001 0.0001
5 CO1 2px -0.0000 -0.0004 0.3397 0.6673 -0.6628 -0.0000 0.0000 -0.0000 0.0000 -0.0000
6 CO1 3px 0.0000 -0.0000 -0.0001 -0.0002 0.0002 -0.0000 0.0000 -0.0000 0.0000 -0.0000
7 CO1 4px -0.0000 0.0000 0.0000 0.0001 -0.0001 -0.0000 0.0001 -0.0000 0.0001 -0.0001
8 CO1 2py 0.0000 0.0005 0.5381 0.4401 0.7189 -0.0000 0.0000 -0.0000 -0.0000 0.0000
9 CO1 3py -0.0000 0.0000 -0.0002 -0.0001 -0.0003 -0.0000 0.0000 -0.0000 -0.0000 0.0000
10 CO1 4py 0.0000 -0.0000 0.0001 0.0001 0.0001 -0.0000 0.0001 -0.0000 -0.0001 0.0001
11 CO1 2pz -0.0000 0.0000 -0.7714 0.6008 0.2096 -0.0000 -0.0000 0.0000 -0.0000 0.0000
12 CO1 3pz 0.0000 -0.0000 0.0003 -0.0002 -0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000
13 CO1 4pz -0.0000 0.0000 -0.0001 0.0001 0.0000 -0.0001 0.0000 0.0001 -0.0000 0.0000
14 CO1 3d2- 0.0000 0.0000 -0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000
15 CO1 3d1- -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000
16 CO1 3d0 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000
17 CO1 3d1+ 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000
18 CO1 3d2+ 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000
19 O2 1s 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0005 -0.9683
20 O2 2s 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0001 -0.0013
21 O2 2px 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0001 0.0019
22 O2 2py 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0005
23 O2 2pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0003
24 O3 1s 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0005 0.2503
25 O3 2s 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0001 0.0004
26 O3 2px -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0002
27 O3 2py -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0001 0.0004
28 O3 2pz -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0004
29 O5 1s -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.0001 -0.0003
30 O5 2s -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0012 0.0001
31 O5 2px -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0017 0.0000
32 O5 2py 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0012 -0.0000
33 O5 2pz 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0012 -0.0000
34 O6 1s 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0001 1.0001 0.0000 0.0000 -0.0000
35 O6 2s 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0019 -0.0000 0.0000 0.0000
36 O6 2px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 0.0000 -0.0000 0.0000
37 O6 2py 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0013 -0.0000 -0.0000 0.0000
38 O6 2pz -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0005 -0.0000 0.0000 -0.0000
39 O7 1s 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.0001 0.0000 -0.0000
40 O7 2s 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0017 0.0000 -0.0000
41 O7 2px -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0006 0.0000 -0.0000
42 O7 2py -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0003 -0.0000 0.0000
43 O7 2pz 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0013 -0.0000 0.0000
44 O8 1s 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000
45 O8 2s 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000
46 O8 2px 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000
47 O8 2py -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000
48 O8 2pz 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000
49 O13 1s 0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0001 0.0001 0.0000 0.0000 0.0000
50 O13 2s 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0016 -0.0000 0.0000 0.0000 -0.0000
51 O13 2px -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0007 -0.0000 0.0000 0.0000 -0.0000
52 O13 2py -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0002 -0.0000 0.0000 0.0000 -0.0000
53 O13 2pz -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0013 0.0000 -0.0000 0.0000 -0.0000
54 N4 1s 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0002 0.0001
55 N4 2s 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0012 0.0007
56 N4 2px 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0006 0.0007
57 N4 2py -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0003
58 N4 2pz -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0004 0.0002
59 H9 1s -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0012 0.0000 0.0000 -0.0000
60 H10 1s -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000
61 H11 1s -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0009 0.0000 -0.0000
62 H12 1s -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0009 -0.0000 0.0000
63 H14 1s -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0008 0.0000 -0.0000 0.0000 -0.0000
64 H15 1s -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0009 0.0000 0.0000 0.0000 -0.0000
65 H16 1s -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0008 -0.0000 0.0000 -0.0000
Orbital 11 12 13 14 15 16 17 18 19 20
Energy -20.4793 -20.2863 -15.9715 -4.7929 -3.1986 -3.1977 -3.1937 -1.6072 -1.4499 -1.4305
Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
1 CO1 1s 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0001 0.0001 0.0002
2 CO1 2s 0.0000 -0.0000 -0.0000 0.0002 -0.0000 0.0000 -0.0000 -0.0008 0.0008 0.0011
3 CO1 3s 0.0000 -0.0000 -0.0001 0.9998 -0.0012 0.0001 -0.0051 -0.0054 0.0064 0.0083
4 CO1 4s 0.0002 -0.0001 -0.0005 -0.0067 0.0000 0.0001 -0.0002 -0.0213 0.0137 0.0123
5 CO1 2px -0.0000 -0.0000 0.0000 0.0000 0.0001 0.0002 -0.0002 0.0002 0.0002 -0.0002
6 CO1 3px -0.0000 -0.0000 0.0000 -0.0030 0.2183 0.7316 -0.6453 0.0050 0.0058 -0.0064
7 CO1 4px -0.0002 -0.0001 0.0003 0.0001 -0.0029 -0.0096 0.0094 0.0163 0.0059 -0.0047
8 CO1 2py 0.0000 0.0000 -0.0000 -0.0000 0.0001 0.0002 0.0003 -0.0001 0.0002 -0.0000
9 CO1 3py 0.0000 0.0000 -0.0000 0.0042 0.4080 0.5322 0.7413 -0.0046 0.0072 -0.0014
10 CO1 4py 0.0002 0.0001 -0.0003 -0.0001 -0.0050 -0.0069 -0.0106 -0.0156 0.0084 -0.0011
11 CO1 2pz 0.0000 -0.0000 -0.0000 0.0000 -0.0003 0.0001 0.0001 -0.0001 -0.0000 -0.0003
12 CO1 3pz 0.0000 -0.0000 -0.0000 -0.0002 -0.8861 0.4253 0.1823 -0.0021 -0.0013 -0.0102
13 CO1 4pz 0.0001 -0.0001 -0.0001 -0.0000 0.0114 -0.0056 -0.0028 -0.0068 -0.0034 -0.0072
14 CO1 3d2- -0.0000 0.0000 0.0001 0.0013 -0.0010 0.0003 -0.0046 0.0015 -0.0048 -0.0007
15 CO1 3d1- 0.0000 0.0000 -0.0000 -0.0004 -0.0027 0.0010 0.0001 -0.0001 0.0004 -0.0012
16 CO1 3d0 -0.0000 0.0000 0.0000 0.0008 -0.0000 0.0010 -0.0027 0.0001 0.0027 -0.0048
17 CO1 3d1+ -0.0000 -0.0000 0.0000 0.0001 0.0004 0.0001 -0.0001 0.0011 0.0004 -0.0058
18 CO1 3d2+ 0.0000 0.0000 -0.0000 0.0001 -0.0016 -0.0020 -0.0011 -0.0000 0.0006 -0.0017
19 O2 1s -0.2503 0.0000 -0.0002 0.0001 -0.0000 0.0001 0.0002 -0.0166 0.0003 -0.0002
20 O2 2s -0.0003 -0.0000 -0.0005 0.0007 -0.0003 0.0010 0.0023 0.2588 -0.0138 0.0031
21 O2 2px 0.0004 -0.0000 -0.0000 0.0003 -0.0001 0.0009 0.0008 -0.0823 0.0023 -0.0014
22 O2 2py 0.0001 0.0000 -0.0001 -0.0003 0.0005 -0.0005 -0.0013 -0.0300 0.0040 0.0003
23 O2 2pz 0.0001 0.0000 -0.0001 -0.0002 -0.0004 -0.0001 -0.0008 -0.0185 0.0011 0.0003
24 O3 1s -0.9683 0.0000 -0.0002 0.0001 -0.0000 -0.0001 0.0001 -0.0175 -0.0002 0.0006
25 O3 2s -0.0013 -0.0000 -0.0005 0.0007 -0.0002 -0.0011 0.0022 0.2744 0.0030 -0.0207
26 O3 2px -0.0006 -0.0000 0.0002 0.0003 -0.0001 -0.0005 0.0014 0.0368 -0.0004 -0.0046
27 O3 2py -0.0014 -0.0000 -0.0000 -0.0003 0.0004 0.0008 -0.0006 0.0611 0.0010 -0.0016
28 O3 2pz -0.0013 0.0000 0.0000 -0.0002 -0.0004 0.0004 -0.0003 0.0628 0.0010 -0.0035
29 O5 1s -0.0006 0.0000 -0.0003 0.0000 -0.0000 -0.0000 0.0001 -0.0202 -0.0006 -0.0009
30 O5 2s 0.0001 -0.0000 -0.0007 0.0001 -0.0001 -0.0000 0.0005 0.3181 0.0124 0.0193
31 O5 2px 0.0000 -0.0000 0.0001 0.0000 -0.0000 0.0001 0.0001 0.0838 0.0026 0.0038
32 O5 2py -0.0000 0.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.0612 -0.0019 -0.0028
33 O5 2pz -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0001 -0.0602 -0.0019 -0.0028
34 O6 1s -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0172 -0.0003
35 O6 2s -0.0000 -0.0000 0.0000 0.0003 0.0013 0.0020 0.0004 0.0070 -0.8494 0.0081
36 O6 2px 0.0000 0.0000 -0.0000 -0.0004 -0.0010 -0.0013 -0.0011 -0.0026 -0.0633 0.0014
37 O6 2py 0.0000 -0.0000 -0.0000 -0.0004 -0.0013 -0.0020 0.0003 -0.0003 -0.0841 0.0016
38 O6 2pz -0.0000 0.0000 0.0000 0.0001 -0.0005 0.0006 0.0003 0.0014 0.0414 -0.0003
39 O7 1s -0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0000 0.0000 0.0002 0.0001 0.0002
40 O7 2s -0.0000 0.0000 0.0001 0.0004 -0.0021 -0.0002 0.0009 0.0155 -0.0031 -0.0105
41 O7 2px -0.0000 0.0000 0.0000 0.0002 -0.0013 0.0004 0.0001 0.0011 -0.0003 0.0005
42 O7 2py 0.0000 0.0000 -0.0001 0.0001 -0.0002 0.0005 0.0009 -0.0043 -0.0004 0.0001
43 O7 2pz -0.0000 -0.0000 -0.0000 -0.0005 0.0022 0.0005 -0.0009 -0.0009 -0.0001 -0.0001
44 O8 1s 0.0000 1.0001 -0.0000 0.0000 0.0000 -0.0000 -0.0002 -0.0002 -0.0001 -0.0001
45 O8 2s 0.0000 0.0020 -0.0000 0.0007 -0.0001 0.0001 -0.0033 -0.0014 -0.0016 -0.0018
46 O8 2px -0.0000 0.0001 0.0000 -0.0004 0.0006 0.0007 0.0022 0.0007 0.0006 0.0005
47 O8 2py 0.0000 -0.0009 -0.0000 0.0006 0.0000 0.0007 -0.0027 -0.0011 -0.0007 -0.0008
48 O8 2pz -0.0000 0.0018 0.0000 -0.0001 -0.0009 0.0005 0.0002 0.0005 0.0002 -0.0001
49 O13 1s -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0154
50 O13 2s -0.0000 -0.0000 0.0000 0.0004 0.0018 -0.0024 0.0004 0.0074 -0.0096 -0.8610
51 O13 2px 0.0000 0.0000 0.0000 0.0003 0.0015 -0.0011 -0.0005 -0.0007 -0.0005 0.0425
52 O13 2py -0.0000 -0.0000 0.0000 0.0001 0.0005 0.0002 0.0009 0.0012 -0.0003 0.0102
53 O13 2pz -0.0000 -0.0000 0.0000 0.0005 0.0013 -0.0023 0.0007 0.0029 -0.0002 0.0788
54 N4 1s 0.0002 -0.0000 1.0000 0.0001 -0.0000 -0.0000 0.0001 -0.0400 -0.0003 -0.0003
55 N4 2s 0.0013 -0.0000 -0.0048 0.0005 -0.0002 -0.0000 0.0012 0.5261 0.0055 0.0064
56 N4 2px 0.0000 -0.0000 -0.0001 0.0002 -0.0001 0.0003 0.0005 -0.0105 -0.0070 -0.0038
57 N4 2py -0.0005 0.0000 0.0000 -0.0001 0.0001 0.0002 -0.0004 -0.0046 0.0015 0.0081
58 N4 2pz -0.0005 0.0000 0.0001 -0.0001 -0.0001 0.0002 -0.0003 0.0074 0.0017 0.0076
59 H9 1s -0.0000 -0.0000 0.0000 0.0007 0.0013 0.0011 0.0003 0.0027 -0.1370 0.0017
60 H10 1s 0.0000 -0.0016 -0.0000 0.0007 -0.0005 0.0001 -0.0021 -0.0010 -0.0007 -0.0007
61 H11 1s -0.0000 0.0000 0.0000 0.0006 -0.0015 0.0003 0.0002 0.0016 -0.0007 -0.0016
62 H12 1s 0.0001 0.0000 -0.0002 0.0006 -0.0012 -0.0004 0.0007 -0.0072 -0.0006 -0.0017
63 H14 1s -0.0001 0.0000 0.0000 0.0006 0.0005 -0.0016 0.0001 0.0040 -0.0017 -0.1188
64 H15 1s -0.0000 -0.0000 0.0000 0.0006 0.0013 -0.0009 0.0002 0.0025 -0.0011 -0.1224
65 H16 1s -0.0000 0.0000 0.0000 0.0006 0.0004 0.0015 0.0001 0.0036 -0.1074 0.0008
Orbital 21 22 23 24 25 26 27 28 29 30
Energy -1.4115 -1.3675 -1.3191 -1.1554 -0.8319 -0.8229 -0.8105 -0.7946 -0.7392 -0.7048
Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
1 CO1 1s -0.0001 0.0001 -0.0000 -0.0001 -0.0001 0.0001 -0.0001 0.0000 0.0002 -0.0000
2 CO1 2s -0.0008 0.0011 -0.0001 -0.0010 -0.0006 0.0011 -0.0004 0.0001 0.0014 -0.0003
3 CO1 3s -0.0061 0.0068 -0.0008 -0.0068 -0.0034 0.0064 -0.0022 0.0005 0.0074 -0.0017
4 CO1 4s -0.0106 0.0109 -0.0011 0.0118 0.0308 -0.0648 0.0186 0.0062 -0.0086 0.0010
5 CO1 2px 0.0001 -0.0002 -0.0000 -0.0002 -0.0001 -0.0002 -0.0001 -0.0002 -0.0001 0.0005
6 CO1 3px 0.0041 -0.0060 -0.0016 -0.0059 -0.0012 -0.0053 -0.0033 -0.0058 -0.0026 0.0121
7 CO1 4px 0.0037 -0.0097 0.0040 0.0092 -0.0160 0.0317 -0.0209 -0.0193 0.0073 -0.0452
8 CO1 2py 0.0000 0.0002 -0.0001 0.0002 -0.0000 0.0001 -0.0003 0.0000 0.0000 0.0004
9 CO1 3py 0.0012 0.0061 -0.0023 0.0075 -0.0012 0.0022 -0.0065 0.0001 0.0009 0.0088
10 CO1 4py 0.0008 0.0103 0.0018 -0.0067 0.0225 -0.0378 -0.0065 0.0046 -0.0043 -0.0339
11 CO1 2pz -0.0002 0.0001 -0.0001 -0.0000 -0.0002 -0.0001 0.0001 -0.0000 0.0003 0.0003
12 CO1 3pz -0.0077 0.0021 -0.0016 -0.0005 -0.0062 -0.0015 0.0033 -0.0013 0.0073 0.0078
13 CO1 4pz -0.0069 0.0027 0.0015 -0.0103 -0.0177 -0.0197 0.0128 -0.0074 -0.0010 -0.0312
14 CO1 3d2- 0.0009 0.0004 0.0003 -0.0123 -0.0009 0.0094 -0.0036 -0.0008 0.0020 -0.0117
15 CO1 3d1- -0.0016 -0.0010 0.0026 0.0023 0.0037 -0.0065 -0.0004 0.0000 -0.0039 -0.0095
16 CO1 3d0 0.0036 0.0014 0.0012 -0.0071 -0.0045 0.0068 0.0011 0.0007 -0.0038 0.0089
17 CO1 3d1+ -0.0038 -0.0006 -0.0005 -0.0017 0.0002 0.0015 -0.0014 0.0027 0.0069 0.0159
18 CO1 3d2+ 0.0007 -0.0002 -0.0045 -0.0018 0.0001 -0.0014 -0.0010 -0.0022 -0.0018 0.0291
19 O2 1s -0.0006 0.0100 -0.0155 0.0001 0.0056 -0.0139 0.0041 0.0028 -0.0003 -0.0212
20 O2 2s 0.0204 -0.2975 0.5805 -0.0001 0.1708 -0.4277 0.1154 0.0685 -0.0010 -0.3818
21 O2 2px -0.0014 0.0570 -0.1040 0.0006 0.0865 -0.1951 0.0587 0.0306 -0.0217 -0.3159
22 O2 2py -0.0041 0.0296 -0.0310 -0.0010 0.0043 -0.0191 0.0019 0.0397 0.2068 0.0490
23 O2 2pz -0.0025 0.0198 -0.0177 -0.0002 0.0041 -0.0183 0.0005 -0.0386 -0.1984 0.0715
24 O3 1s -0.0009 0.0119 0.0141 0.0001 0.0052 -0.0151 0.0033 0.0017 0.0014 0.0207
25 O3 2s 0.0263 -0.3577 -0.5340 -0.0002 0.1644 -0.4446 0.1023 0.0587 0.0316 0.3661
26 O3 2px 0.0058 -0.0402 -0.0285 0.0008 -0.0136 0.0253 -0.0100 -0.0196 -0.0163 0.0989
27 O3 2py 0.0017 -0.0474 -0.0663 -0.0006 -0.0590 0.1692 -0.0312 0.0517 0.1826 -0.2418
28 O3 2pz 0.0021 -0.0502 -0.0697 0.0001 -0.0472 0.1366 -0.0270 -0.0598 -0.2268 -0.2043
29 O5 1s 0.0024 -0.0205 0.0008 0.0000 0.0060 -0.0165 0.0045 0.0019 -0.0006 0.0003
30 O5 2s -0.0604 0.5768 -0.0262 0.0010 0.1789 -0.4749 0.1244 0.0484 -0.0094 0.0042
31 O5 2px -0.0115 0.0966 0.0068 0.0001 -0.0566 0.1461 -0.0460 -0.0262 0.0004 0.2153
32 O5 2py 0.0098 -0.0708 0.0109 -0.0001 0.0351 -0.1057 0.0261 0.0426 0.2142 0.1532
33 O5 2pz 0.0072 -0.0688 0.0094 -0.0000 0.0379 -0.1130 0.0279 -0.0350 -0.2183 0.1486
34 O6 1s 0.0001 -0.0003 0.0002 -0.0001 0.0036 0.0015 0.0004 0.0001 0.0001 -0.0033
35 O6 2s -0.0045 0.0165 -0.0170 -0.0022 0.0588 0.0261 0.0014 0.0001 0.0002 -0.0562
36 O6 2px -0.0010 0.0041 -0.0053 -0.0004 0.1486 0.1121 -0.0214 -0.0135 -0.0073 0.2267
37 O6 2py -0.0010 0.0021 -0.0014 -0.0010 -0.0990 -0.0299 -0.0057 -0.0003 0.0051 0.0793
38 O6 2pz 0.0008 -0.0027 0.0038 0.0006 0.6151 0.2259 -0.0051 -0.0056 0.0083 -0.0268
39 O7 1s -0.0156 -0.0013 -0.0001 0.0001 0.0000 0.0005 -0.0003 -0.0004 -0.0008 -0.0002
40 O7 2s 0.8541 0.0877 0.0013 -0.0007 -0.0008 0.0054 -0.0021 -0.0014 0.0016 -0.0023
41 O7 2px -0.0425 -0.0042 0.0022 0.0002 -0.0082 0.0414 -0.0122 0.5847 -0.1994 0.0399
42 O7 2py -0.0193 -0.0037 0.0002 0.0016 0.0070 -0.0205 0.0067 -0.0809 -0.0984 -0.0254
43 O7 2pz 0.0835 0.0112 0.0007 -0.0016 -0.0141 0.0450 -0.0121 0.2873 -0.0030 0.0040
44 O8 1s 0.0001 0.0002 -0.0000 -0.0176 0.0001 -0.0003 0.0000 0.0002 -0.0001 -0.0000
45 O8 2s 0.0014 0.0006 0.0001 0.8343 -0.0006 -0.0015 0.0005 -0.0001 0.0004 -0.0007
46 O8 2px -0.0004 -0.0004 -0.0002 0.0115 -0.0015 0.0027 0.0003 -0.0015 0.0013 0.0022
47 O8 2py 0.0003 0.0007 -0.0002 -0.0644 0.0024 -0.0032 0.0009 0.0021 -0.0021 0.0024
48 O8 2pz 0.0001 -0.0003 -0.0001 0.1173 0.0003 0.0004 -0.0001 0.0010 0.0002 0.0017
49 O13 1s 0.0003 -0.0005 -0.0002 -0.0001 -0.0004 -0.0001 -0.0004 -0.0002 0.0002 0.0032
50 O13 2s -0.0131 0.0288 0.0206 -0.0032 -0.0042 0.0028 -0.0083 -0.0012 0.0006 0.0538
51 O13 2px 0.0007 -0.0003 0.0012 0.0007 -0.0262 0.0831 0.3700 -0.0011 -0.0106 0.0441
52 O13 2py 0.0001 -0.0017 -0.0020 -0.0006 -0.0212 0.0751 0.4882 0.0035 0.0123 0.1275
53 O13 2pz 0.0022 -0.0063 -0.0055 0.0009 0.0310 -0.1079 -0.2684 0.0067 0.0144 0.2064
54 N4 1s 0.0008 -0.0019 -0.0000 0.0001 -0.0020 0.0050 -0.0012 0.0002 -0.0002 0.0004
55 N4 2s -0.0144 -0.0273 0.0101 -0.0002 -0.1979 0.5088 -0.1269 -0.0378 0.0025 0.0084
56 N4 2px 0.0236 -0.2478 0.2627 -0.0001 -0.0203 0.0087 -0.0106 -0.0259 -0.0126 0.3398
57 N4 2py -0.0182 0.1996 0.1765 -0.0001 0.0018 -0.0184 -0.0077 0.0738 0.4395 0.2287
58 N4 2pz -0.0184 0.1947 0.1490 0.0004 0.0054 -0.0234 -0.0082 -0.1106 -0.4355 0.2282
59 H9 1s -0.0006 0.0022 -0.0036 -0.0017 -0.3278 -0.1141 -0.0006 0.0029 -0.0046 0.0251
60 H10 1s -0.0002 0.0007 -0.0001 0.2159 -0.0011 0.0005 -0.0003 -0.0020 0.0018 0.0001
61 H11 1s 0.1216 0.0135 0.0001 -0.0021 -0.0095 0.0386 -0.0125 0.3452 -0.0641 0.0213
62 H12 1s 0.1206 0.0116 0.0017 0.0000 0.0068 -0.0253 0.0067 -0.3310 0.1233 -0.0203
63 H14 1s -0.0015 0.0019 0.0019 -0.0014 0.0145 -0.0584 -0.3411 -0.0019 -0.0003 -0.0618
64 H15 1s -0.0018 0.0037 0.0037 -0.0018 -0.0260 0.0888 0.3392 -0.0041 -0.0045 -0.0308
65 H16 1s -0.0002 0.0003 -0.0010 -0.0012 0.3168 0.1403 -0.0087 -0.0067 0.0025 0.0588
Orbital 31 32 33 34 35 36 37 38 39 40
Energy -0.6899 -0.6813 -0.6651 -0.6474 -0.6163 -0.6110 -0.5953 -0.4906 -0.4817 -0.4580
Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
1 CO1 1s 0.0002 0.0011 -0.0000 0.0004 0.0001 0.0000 0.0000 0.0004 -0.0002 -0.0000
2 CO1 2s 0.0015 0.0083 -0.0001 0.0028 0.0004 0.0000 0.0001 0.0027 -0.0014 -0.0000
3 CO1 3s 0.0081 0.0458 -0.0008 0.0155 0.0019 0.0002 0.0004 0.0139 -0.0070 -0.0000
4 CO1 4s 0.0392 -0.1284 0.0025 -0.0659 0.0139 0.0018 -0.0013 -0.1801 -0.0487 -0.0019
5 CO1 2px -0.0003 -0.0001 0.0009 -0.0004 -0.0004 -0.0001 -0.0000 -0.0001 0.0005 -0.0000
6 CO1 3px -0.0071 -0.0021 0.0199 -0.0093 -0.0084 -0.0019 -0.0004 -0.0024 0.0120 -0.0005
7 CO1 4px -0.0152 -0.0023 -0.0563 0.0371 0.0075 -0.0027 -0.0014 -0.0171 -0.1070 -0.0064
8 CO1 2py 0.0002 0.0005 0.0006 -0.0003 0.0004 0.0001 -0.0002 0.0001 -0.0006 -0.0000
9 CO1 3py 0.0048 0.0106 0.0149 -0.0068 0.0089 0.0023 -0.0053 0.0027 -0.0122 -0.0003
10 CO1 4py 0.0223 -0.0272 -0.0410 0.0221 -0.0079 -0.0078 0.0093 0.0258 0.1162 -0.0058
11 CO1 2pz 0.0003 -0.0007 0.0006 0.0010 0.0001 0.0000 -0.0000 0.0000 -0.0002 -0.0000
12 CO1 3pz 0.0058 -0.0158 0.0137 0.0229 0.0034 0.0006 -0.0010 0.0007 -0.0053 -0.0004
13 CO1 4pz -0.0053 0.0480 -0.0365 -0.0847 -0.0007 -0.0044 0.0017 -0.0068 0.0284 -0.0050
14 CO1 3d2- 0.0093 -0.0320 -0.0276 0.0013 0.0066 0.0054 -0.0071 0.0843 0.0098 0.0021
15 CO1 3d1- -0.0006 0.0004 0.0189 0.0163 0.0051 0.0072 0.0144 -0.0310 0.0050 -0.0002
16 CO1 3d0 0.0010 -0.0128 0.0473 -0.0300 0.0085 0.0029 0.0066 0.0543 -0.0008 -0.0010
17 CO1 3d1+ 0.0079 -0.0227 0.0352 0.0401 -0.0091 -0.0058 -0.0021 0.0186 0.0053 -0.0021
18 CO1 3d2+ 0.0004 -0.0041 0.0040 -0.0053 0.0072 -0.0121 0.0034 0.0066 0.0042 -0.0017
19 O2 1s 0.0133 0.0048 0.0097 0.0006 0.0047 -0.0061 -0.0022 -0.0013 0.0010 -0.0068
20 O2 2s 0.2546 0.1009 0.1690 0.0144 0.0957 -0.1029 -0.0440 -0.0052 0.0074 -0.0980
21 O2 2px 0.1423 0.0096 0.1168 -0.0202 0.0049 -0.0653 0.0028 -0.1887 0.1796 -0.3012
22 O2 2py 0.2012 0.0579 -0.0087 -0.0043 0.0591 0.0254 -0.0177 0.2929 -0.2706 -0.2010
23 O2 2pz 0.1936 0.0601 -0.0055 0.0164 0.0615 -0.0049 -0.0053 0.2704 -0.2547 -0.2099
24 O3 1s 0.0142 0.0059 -0.0093 0.0005 0.0030 0.0074 0.0015 -0.0012 0.0010 0.0064
25 O3 2s 0.2669 0.1181 -0.1583 0.0123 0.0651 0.1286 0.0231 -0.0049 0.0069 0.0898
26 O3 2px -0.2909 -0.0847 -0.0205 -0.0074 -0.0910 -0.0161 0.0064 -0.4043 0.3871 -0.3026
27 O3 2py -0.1313 -0.0239 0.0922 0.0011 0.0053 -0.0638 0.0140 0.1452 -0.1393 -0.2400
28 O3 2pz -0.0846 -0.0087 0.0699 0.0282 0.0116 -0.0177 -0.0629 0.1345 -0.1265 -0.1630
29 O5 1s -0.0307 0.0003 -0.0002 0.0041 0.0009 0.0004 -0.0016 0.0061 -0.0055 0.0002
30 O5 2s -0.5272 0.0139 -0.0032 0.0663 0.0202 0.0074 -0.0235 0.0797 -0.0701 0.0008
31 O5 2px 0.2968 -0.0066 -0.1017 -0.0444 -0.0359 0.0880 0.0385 -0.1689 0.1568 -0.5806
32 O5 2py -0.2161 0.0064 -0.0750 -0.0159 0.0242 0.0756 0.0632 0.1264 -0.1200 -0.4260
33 O5 2pz -0.2002 0.0185 -0.0699 0.0888 -0.0089 0.0662 -0.0611 0.1472 -0.1363 -0.3688
34 O6 1s 0.0012 -0.0116 -0.0134 0.0025 -0.0001 0.0011 -0.0001 0.0050 -0.0012 0.0010
35 O6 2s 0.0210 -0.1984 -0.2284 0.0432 -0.0042 0.0197 -0.0016 0.0736 -0.0191 0.0161
36 O6 2px -0.0788 0.3612 0.3332 -0.0627 0.5557 -0.4353 0.0003 -0.1003 0.0929 -0.0345
37 O6 2py -0.0279 0.4296 0.5050 -0.0910 -0.5029 0.3506 0.0022 -0.0494 -0.0497 0.0147
38 O6 2pz 0.0084 -0.0407 -0.0218 0.0073 -0.2325 0.1777 -0.0011 0.0277 -0.0362 0.0196
39 O7 1s -0.0010 -0.0028 0.0001 -0.0180 0.0006 0.0000 0.0005 0.0050 -0.0026 -0.0002
40 O7 2s -0.0171 -0.0458 0.0015 -0.3055 0.0103 0.0007 0.0107 0.0706 -0.0381 -0.0016
41 O7 2px -0.0214 -0.0573 -0.0098 -0.3578 0.0084 0.0081 -0.0042 0.0444 -0.0214 0.0096
42 O7 2py -0.0250 -0.0250 0.0184 -0.1377 -0.0313 -0.0633 0.9645 0.0589 -0.0564 0.0133
43 O7 2pz 0.0390 0.1225 0.0004 0.7373 -0.0298 -0.0172 0.2054 -0.0907 0.0451 0.0026
44 O8 1s 0.0000 0.0001 0.0000 0.0001 0.0005 0.0002 0.0003 -0.0180 -0.0196 -0.0000
45 O8 2s 0.0003 0.0070 0.0009 0.0061 0.0057 0.0025 0.0070 -0.2845 -0.3185 -0.0004
46 O8 2px 0.0011 0.0127 -0.0046 0.0081 -0.0068 -0.0114 0.0086 0.1341 0.1079 -0.0026
47 O8 2py -0.0012 -0.0213 -0.0046 -0.0076 0.0209 -0.0034 -0.0024 -0.3039 -0.3000 -0.0042
48 O8 2pz 0.0000 0.0099 -0.0029 -0.0014 -0.0164 -0.0094 -0.0062 0.3206 0.3870 -0.0014
49 O13 1s 0.0011 -0.0118 0.0121 0.0026 0.0002 -0.0009 -0.0002 0.0055 -0.0012 -0.0008
50 O13 2s 0.0191 -0.1996 0.2042 0.0456 0.0021 -0.0173 -0.0039 0.0797 -0.0188 -0.0134
51 O13 2px 0.0150 -0.3037 0.3328 0.0679 0.3929 0.5040 0.0459 0.0195 0.0748 0.0238
52 O13 2py 0.0456 -0.0550 0.0084 0.0022 -0.3989 -0.5333 -0.0528 0.0442 -0.0895 -0.0202
53 O13 2pz 0.0692 -0.5054 0.4479 0.0988 -0.1679 -0.2584 -0.0274 0.1098 -0.0610 -0.0211
54 N4 1s -0.0018 0.0001 -0.0002 0.0012 -0.0005 0.0001 -0.0012 0.0040 -0.0042 0.0005
55 N4 2s 0.0010 -0.0546 -0.0046 -0.0061 -0.0456 -0.0053 -0.0144 0.0207 -0.0255 0.0053
56 N4 2px -0.3415 -0.0072 -0.1310 0.0529 -0.0130 0.0796 -0.0101 0.1198 -0.1129 0.1911
57 N4 2py 0.2376 0.0077 -0.0877 -0.0977 0.0120 0.0530 0.0960 -0.0893 0.0830 0.1375
58 N4 2pz 0.2723 0.0258 -0.0838 0.0357 -0.0223 0.0483 -0.0490 -0.0795 0.0748 0.1143
59 H9 1s -0.0096 0.1027 0.0991 -0.0197 0.0011 -0.0067 0.0001 -0.0102 0.0059 -0.0056
60 H10 1s 0.0013 0.0264 0.0003 0.0098 -0.0219 -0.0058 0.0026 0.2994 0.3274 0.0006
61 H11 1s 0.0082 0.0324 -0.0045 0.1737 -0.0060 0.0024 -0.0044 -0.0174 0.0170 0.0042
62 H12 1s 0.0110 0.0307 0.0025 0.1613 -0.0012 -0.0024 0.0030 -0.0063 0.0020 -0.0008
63 H14 1s -0.0227 0.1147 -0.1058 -0.0174 -0.0030 0.0012 0.0021 -0.0064 0.0023 -0.0035
64 H15 1s -0.0107 0.1326 -0.1115 -0.0261 -0.0015 0.0074 0.0003 -0.0150 0.0074 0.0059
65 H16 1s -0.0215 0.1116 0.1140 -0.0160 -0.0018 -0.0030 -0.0016 -0.0057 0.0029 0.0030
Orbital 41 42 43 44 45 46 47 48 49 50
Energy -0.4310 -0.4223 -0.4127 -0.3581 -0.3531 0.0000 0.0000 0.0000 0.0000 0.0000
Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 1.4000 1.4000 1.4000 1.4000 1.4000
1 CO1 1s 0.0000 0.0000 -0.0001 -0.0000 0.0003 -0.0000 0.0000 -0.0000 0.0000 -0.0000
2 CO1 2s 0.0001 0.0002 -0.0005 -0.0000 0.0025 -0.0001 0.0000 -0.0001 0.0000 -0.0002
3 CO1 3s 0.0008 0.0012 -0.0025 -0.0001 0.0122 -0.0006 0.0001 -0.0007 0.0010 -0.0012
4 CO1 4s -0.0049 -0.0041 0.0111 0.0019 -0.2104 0.0325 0.0108 0.0222 -0.0558 0.0264
5 CO1 2px 0.0002 -0.0000 0.0001 -0.0002 0.0005 -0.0001 -0.0001 -0.0001 0.0001 0.0001
6 CO1 3px 0.0048 -0.0008 0.0014 -0.0029 0.0108 -0.0024 -0.0026 -0.0031 0.0035 0.0012
7 CO1 4px -0.0254 0.0077 -0.0062 0.0450 -0.0945 0.0149 0.0116 0.0149 -0.0255 -0.0022
8 CO1 2py 0.0002 0.0000 -0.0000 -0.0001 -0.0007 0.0001 -0.0000 0.0000 -0.0001 0.0001
9 CO1 3py 0.0045 0.0003 -0.0008 -0.0023 -0.0136 0.0051 0.0002 0.0003 -0.0026 0.0037
10 CO1 4py -0.0234 0.0012 0.0005 0.0350 0.1279 -0.0323 0.0003 -0.0047 0.0217 -0.0166
11 CO1 2pz 0.0002 0.0000 -0.0001 -0.0001 0.0000 -0.0001 0.0000 0.0001 0.0001 0.0001
12 CO1 3pz 0.0034 0.0007 -0.0021 -0.0010 0.0006 -0.0037 0.0002 0.0009 0.0007 0.0035
13 CO1 4pz -0.0182 -0.0006 0.0156 0.0158 -0.0320 0.0179 -0.0006 -0.0063 -0.0046 -0.0143
14 CO1 3d2- 0.0009 -0.0036 -0.0014 -0.0143 0.0996 0.6149 -0.2840 0.0949 -0.5131 0.5125
15 CO1 3d1- -0.0294 -0.0025 0.0153 -0.0126 0.0173 0.7162 -0.0161 0.2232 0.5669 -0.3444
16 CO1 3d0 -0.0195 0.0061 0.0003 0.0038 0.0633 0.0147 0.5482 0.6545 -0.4358 -0.2866
17 CO1 3d1+ 0.0004 0.0066 -0.0042 0.0094 -0.0207 0.1492 -0.2676 -0.4087 -0.4723 -0.7221
18 CO1 3d2+ 0.0498 0.0012 0.0061 0.0540 0.0285 0.2899 0.7415 -0.5889 -0.0294 0.1374
19 O2 1s 0.0007 -0.0004 -0.0007 -0.0005 0.0009 -0.0004 0.0017 -0.0022 -0.0027 0.0016
20 O2 2s 0.0245 -0.0039 -0.0113 -0.0059 0.0136 -0.0057 0.0240 -0.0304 -0.0372 0.0232
21 O2 2px -0.0720 -0.0239 -0.0011 -0.0031 0.0238 -0.0023 0.0180 -0.0147 -0.0307 0.0182
22 O2 2py 0.6389 -0.1643 -0.3956 -0.0124 -0.0397 0.0062 -0.0207 0.0478 0.0661 -0.0391
23 O2 2pz 0.2456 0.5430 0.5165 -0.0089 -0.0218 -0.0216 -0.0340 0.0058 0.0410 -0.0101
24 O3 1s -0.0005 0.0011 -0.0004 0.0006 0.0006 0.0005 -0.0015 0.0035 -0.0015 -0.0005
25 O3 2s -0.0215 0.0193 -0.0081 0.0061 0.0104 0.0070 -0.0203 0.0482 -0.0211 -0.0072
26 O3 2px 0.6187 0.2270 0.0318 -0.0152 0.0409 0.0264 -0.0304 0.0749 -0.0500 -0.0016
27 O3 2py -0.2348 0.4812 -0.1632 -0.0017 -0.0205 0.0031 0.0175 -0.0381 0.0230 0.0199
28 O3 2pz 0.1605 -0.6061 0.1858 -0.0023 -0.0091 -0.0130 -0.0047 -0.0100 0.0060 -0.0218
29 O5 1s 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0004 -0.0001 0.0002 -0.0009 0.0002
30 O5 2s -0.0001 -0.0010 0.0013 0.0001 0.0001 0.0032 -0.0000 0.0024 -0.0102 0.0024
31 O5 2px -0.2965 -0.1291 -0.0690 0.0024 0.0166 0.0000 0.0093 -0.0081 -0.0129 0.0091
32 O5 2py -0.1880 -0.2610 0.4965 0.0018 -0.0018 -0.0130 -0.0033 -0.0136 -0.0024 -0.0009
33 O5 2pz -0.2164 0.0657 -0.5471 0.0017 -0.0205 0.0089 0.0105 -0.0097 0.0156 0.0030
34 O6 1s 0.0022 0.0010 0.0007 -0.0021 0.0027 -0.0027 0.0032 0.0005 0.0027 -0.0046
35 O6 2s 0.0302 0.0163 0.0126 -0.0266 0.0339 -0.0353 0.0433 0.0070 0.0368 -0.0631
36 O6 2px -0.0491 -0.0425 -0.0379 -0.0031 -0.0011 0.0107 -0.0646 0.0096 -0.0251 0.0379
37 O6 2py -0.0124 0.0141 0.0189 0.0373 -0.0426 0.0427 -0.0173 -0.0212 -0.0344 0.0740
38 O6 2pz 0.0160 0.0124 0.0089 0.0014 0.0002 -0.0176 0.0196 0.0026 0.0021 0.0096
39 O7 1s -0.0004 0.0021 -0.0038 0.0004 0.0043 0.0001 -0.0036 -0.0038 0.0026 -0.0033
40 O7 2s -0.0049 0.0271 -0.0566 0.0047 0.0550 0.0027 -0.0486 -0.0509 0.0356 -0.0444
41 O7 2px 0.0188 -0.0320 -0.0225 0.0003 0.0332 0.0057 -0.0273 -0.0328 0.0282 -0.0123
42 O7 2py 0.0431 -0.0330 -0.0904 -0.0122 -0.0288 -0.0126 -0.0347 -0.0225 -0.0203 0.0158
43 O7 2pz 0.0145 -0.0281 0.0416 -0.0090 -0.0491 -0.0075 0.0480 0.0477 -0.0355 0.0602
44 O8 1s 0.0002 0.0000 -0.0002 -0.0001 0.0102 0.0013 -0.0004 0.0004 -0.0048 0.0007
45 O8 2s 0.0034 0.0004 -0.0041 -0.0012 0.1666 0.0244 -0.0025 0.0092 -0.0683 0.0130
46 O8 2px 0.0173 0.0023 -0.0031 0.7390 0.5353 -0.0627 -0.0796 0.0099 0.0675 -0.0339
47 O8 2py 0.0154 0.0018 0.0009 0.6016 -0.3888 0.0579 -0.0280 0.0693 -0.0650 0.0353
48 O8 2pz 0.0016 -0.0003 0.0075 0.2619 -0.6128 0.0498 0.0129 0.0512 0.0094 0.0311
49 O13 1s -0.0021 -0.0012 0.0003 0.0016 0.0022 -0.0030 -0.0019 -0.0007 0.0052 0.0044
50 O13 2s -0.0282 -0.0204 0.0050 0.0197 0.0283 -0.0402 -0.0249 -0.0098 0.0695 0.0578
51 O13 2px 0.0028 0.0301 -0.0080 0.0197 0.0263 -0.0327 -0.0220 -0.0463 0.0354 0.0353
52 O13 2py -0.0231 -0.0486 0.0145 -0.0152 -0.0141 0.0308 -0.0107 0.0269 0.0229 0.0128
53 O13 2pz -0.0440 -0.0341 0.0068 0.0114 0.0167 -0.0387 -0.0203 0.0131 0.0700 0.0627
54 N4 1s 0.0001 -0.0001 0.0004 0.0000 -0.0003 0.0002 -0.0002 -0.0000 -0.0003 -0.0000
55 N4 2s -0.0000 -0.0026 0.0078 0.0003 -0.0062 0.0058 -0.0038 -0.0019 -0.0027 -0.0016
56 N4 2px -0.0248 0.0018 0.0043 0.0027 -0.0102 0.0058 -0.0070 0.0075 -0.0039 -0.0049
57 N4 2py -0.0155 -0.0117 0.0256 0.0014 0.0025 0.0040 0.0047 0.0086 0.0106 -0.0010
58 N4 2pz -0.0224 0.0203 -0.0335 0.0021 0.0106 -0.0092 -0.0072 0.0038 -0.0025 -0.0051
59 H9 1s -0.0074 -0.0014 0.0024 0.0043 -0.0055 0.0175 -0.0040 -0.0077 0.0001 -0.0060
60 H10 1s -0.0024 -0.0005 0.0020 -0.0001 -0.0205 -0.0018 0.0069 0.0019 0.0335 -0.0003
61 H11 1s 0.0172 -0.0296 0.0183 -0.0025 0.0051 0.0011 0.0035 -0.0002 0.0072 0.0153
62 H12 1s -0.0103 0.0061 0.0052 0.0024 -0.0139 -0.0036 0.0044 0.0113 -0.0125 -0.0077
63 H14 1s 0.0007 0.0048 -0.0023 0.0030 0.0009 -0.0142 0.0118 0.0110 -0.0101 -0.0082
64 H15 1s 0.0098 0.0005 0.0025 -0.0059 -0.0057 0.0223 -0.0073 -0.0090 -0.0009 -0.0054
65 H16 1s -0.0015 -0.0035 -0.0044 -0.0012 0.0027 -0.0134 -0.0018 0.0052 -0.0023 0.0149
Orbital 51 52 53 54 55 56 57 58 59 60
Energy 0.1096 0.1305 0.2513 0.2645 0.3662 0.4346 0.4485 0.4580 0.5160 0.5732
Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1 CO1 1s 0.0006 0.0004 0.0002 0.0001 0.0004 -0.0015 0.0002 0.0006 -0.0001 -0.0000
2 CO1 2s 0.0047 0.0031 0.0013 0.0004 0.0029 -0.0112 0.0017 0.0041 -0.0006 -0.0002
3 CO1 3s 0.0332 0.0205 0.0073 0.0023 0.0160 -0.0626 0.0094 0.0226 -0.0039 -0.0010
4 CO1 4s 0.9302 0.4921 0.0865 0.0193 0.1249 -0.6126 0.1080 0.2128 -0.0728 -0.0078
5 CO1 2px 0.0001 -0.0000 0.0000 0.0001 0.0004 0.0009 0.0002 0.0008 0.0001 -0.0001
6 CO1 3px 0.0012 -0.0003 0.0007 0.0115 0.0176 0.0264 0.0038 0.0232 0.0037 -0.0028
7 CO1 4px -0.0236 0.0466 -0.0247 0.6565 0.6088 0.5735 0.0260 0.4440 0.1021 -0.0278
8 CO1 2py -0.0000 0.0000 -0.0001 0.0001 -0.0006 -0.0002 0.0002 0.0009 -0.0000 -0.0002
9 CO1 3py -0.0011 0.0008 -0.0070 0.0105 -0.0242 -0.0069 0.0084 0.0254 -0.0019 -0.0039
10 CO1 4py 0.0180 0.0515 -0.3145 0.5685 -0.7549 -0.1947 0.2026 0.4724 -0.0623 -0.0348
11 CO1 2pz -0.0000 0.0001 0.0001 -0.0000 -0.0000 0.0004 0.0014 -0.0004 -0.0002 0.0001
12 CO1 3pz -0.0007 -0.0006 0.0134 0.0028 -0.0029 0.0090 0.0396 -0.0116 -0.0057 0.0037
13 CO1 4pz 0.0355 -0.1245 0.8092 0.1879 -0.1481 0.1186 0.7690 -0.2144 -0.1197 0.0432
14 CO1 3d2- -0.0344 -0.0128 -0.0161 0.0188 -0.0185 -0.0096 0.0040 0.0339 -0.0051 0.0059
15 CO1 3d1- 0.0097 0.0180 -0.0089 0.0015 -0.0102 -0.0051 -0.0157 0.0010 -0.0033 0.0099
16 CO1 3d0 -0.0197 -0.0108 -0.0001 -0.0231 -0.0051 -0.0317 -0.0050 -0.0315 -0.0021 -0.0091
17 CO1 3d1+ -0.0031 -0.0020 -0.0284 -0.0121 0.0006 -0.0148 -0.0526 0.0041 0.0005 0.0029
18 CO1 3d2+ -0.0039 0.0055 -0.0061 -0.0114 -0.0060 -0.0148 -0.0058 -0.0099 -0.0013 0.0032
19 O2 1s -0.0140 -0.0065 -0.0046 -0.0144 0.0189 0.0085 -0.0160 -0.0028 -0.0278 0.0028
20 O2 2s -0.1613 -0.0728 -0.0484 -0.1547 0.2028 0.0872 -0.1644 -0.0224 -0.3167 0.0284
21 O2 2px -0.0657 -0.0441 -0.0029 -0.0154 0.0373 0.0686 0.0434 -0.0665 0.6799 -0.0456
22 O2 2py -0.0254 0.3298 0.1094 0.0479 -0.1468 -0.0765 0.1109 0.0166 0.0827 -0.0001
23 O2 2pz 0.2363 -0.2588 -0.1019 0.0455 -0.0831 -0.0605 0.0125 0.0215 0.0636 -0.0026
24 O3 1s -0.0136 -0.0064 0.0014 0.0147 0.0176 0.0157 -0.0018 0.0073 -0.0268 -0.0017
25 O3 2s -0.1581 -0.0700 0.0143 0.1577 0.1937 0.1552 -0.0187 0.0738 -0.3063 -0.0135
26 O3 2px -0.1257 -0.0788 0.0131 0.0622 0.1534 0.1358 -0.0389 0.0316 -0.1139 0.0054
27 O3 2py -0.0737 0.3008 0.0933 -0.0561 -0.0599 -0.0554 -0.0189 0.0311 -0.4806 -0.0014
28 O3 2pz 0.1879 -0.2861 -0.1182 0.0422 0.0131 -0.0397 -0.0032 0.0661 -0.4247 -0.0067
29 O5 1s -0.0039 -0.0020 -0.0007 0.0001 0.0070 0.0056 -0.0039 0.0007 -0.0251 0.0020
30 O5 2s -0.0463 -0.0212 -0.0079 0.0009 0.0750 0.0525 -0.0413 0.0119 -0.2878 0.0204
31 O5 2px -0.0376 -0.0448 -0.0130 -0.0413 0.0693 0.0326 -0.0656 0.0137 -0.3838 0.0306
32 O5 2py -0.1626 0.3676 0.0449 -0.0411 -0.0566 -0.0332 0.0198 -0.0249 0.2662 -0.0095
33 O5 2pz 0.2469 -0.3596 -0.0562 -0.0152 -0.0403 -0.0348 0.0210 -0.0238 0.2747 -0.0116
34 O6 1s -0.0250 -0.0188 0.0210 -0.0600 0.0161 -0.0231 0.0200 0.0778 0.0080 -0.0020
35 O6 2s -0.2651 -0.1982 0.2033 -0.5761 0.1441 -0.1947 0.1706 0.6499 0.0635 -0.0166
36 O6 2px 0.0466 0.0364 0.0014 -0.0229 -0.0266 -0.1477 0.1423 0.4981 0.0458 -0.0359
37 O6 2py 0.0801 0.0419 -0.0032 0.0187 0.1006 -0.0848 0.0932 0.4883 0.0290 -0.0150
38 O6 2pz -0.0148 -0.0051 -0.0230 -0.0531 0.0394 -0.0237 0.0257 0.1788 0.0070 -0.0516
39 O7 1s -0.0268 -0.0045 -0.0552 0.0144 0.0449 -0.0428 0.0519 -0.0206 -0.0015 0.0013
40 O7 2s -0.2892 -0.0509 -0.5480 0.1428 0.4150 -0.3723 0.4478 -0.1746 -0.0083 0.0103
41 O7 2px -0.0438 -0.0136 -0.0190 -0.0149 -0.0921 0.1607 -0.2160 0.1035 0.0563 -0.0020
42 O7 2py -0.0064 -0.0019 0.0282 -0.0641 0.0252 0.0873 -0.1346 0.0100 0.0145 -0.0025
43 O7 2pz 0.0789 0.0180 -0.0146 -0.0221 0.1929 -0.3499 0.4658 -0.2204 -0.0480 0.0254
44 O8 1s -0.0193 -0.0117 -0.0025 0.0003 -0.0409 -0.0071 0.0107 -0.0053 -0.0045 0.0004
45 O8 2s -0.2397 -0.1423 -0.0342 0.0035 -0.4363 -0.0718 0.1050 -0.0518 -0.0434 0.0035
46 O8 2px 0.2058 0.0944 0.0888 -0.1147 0.1983 -0.0008 -0.0258 -0.0526 0.0055 0.0047
47 O8 2py -0.2070 -0.1089 -0.0606 -0.0850 -0.1719 -0.0477 -0.0218 -0.0354 -0.0044 0.0010
48 O8 2pz -0.1114 -0.0419 -0.1205 -0.0319 -0.1491 -0.0457 -0.0234 -0.0087 -0.0084 -0.0017
49 O13 1s -0.0276 -0.0210 0.0501 0.0492 0.0159 -0.0554 -0.0388 -0.0015 0.0061 -0.0018
50 O13 2s -0.2933 -0.2210 0.4865 0.4755 0.1434 -0.4781 -0.3314 -0.0150 0.0490 -0.0158
51 O13 2px -0.0515 -0.0292 0.0050 -0.0388 -0.1108 0.2594 0.2581 0.0101 0.0070 0.6032
52 O13 2py -0.0016 -0.0137 0.0086 -0.0295 0.0685 0.0843 0.0201 0.0211 0.0239 0.7762
53 O13 2pz -0.0618 -0.0344 -0.0523 -0.0411 -0.0439 0.5195 0.3909 -0.0044 -0.0684 -0.4482
54 N4 1s -0.0008 0.0003 -0.0012 0.0004 -0.0044 0.0045 0.0118 -0.0141 0.1521 -0.0059
55 N4 2s 0.0279 0.0134 -0.0110 0.0044 -0.0628 0.0139 0.1178 -0.1229 1.2888 -0.0490
56 N4 2px -0.0137 0.0298 0.0194 0.0873 0.0155 0.0567 0.0489 0.0022 0.0961 -0.0233
57 N4 2py 0.2833 -0.5151 -0.0529 0.0791 -0.0105 0.0047 0.0136 0.0425 -0.0439 -0.0312
58 N4 2pz -0.3053 0.5533 0.0885 0.0395 -0.0222 -0.0271 0.0454 0.0256 -0.0441 -0.0262
59 H9 1s 0.0668 0.0469 -0.0430 0.2527 -0.0752 0.1755 -0.0837 -0.5485 -0.0483 -0.0192
60 H10 1s 0.0622 0.0468 -0.0374 0.0013 0.1793 0.0332 -0.0930 0.0506 0.0318 -0.0053
61 H11 1s 0.0848 0.0105 0.2564 -0.1080 -0.3698 0.4140 -0.6150 0.2250 0.0259 -0.0292
62 H12 1s 0.0908 0.0082 0.2920 -0.0320 -0.2968 0.4815 -0.5307 0.2651 0.0806 -0.0142
63 H14 1s 0.0930 0.0844 -0.2983 -0.2127 -0.1373 0.6291 0.4550 0.0943 -0.0248 1.0195
64 H15 1s 0.0945 0.0672 -0.2217 -0.3143 -0.1134 0.6367 0.5056 -0.0737 -0.1032 -0.9795
65 H16 1s 0.0793 0.0736 -0.1602 0.2904 -0.1340 0.2242 -0.3029 -0.9848 -0.0890 0.0797
Orbital 61 62 63 64 65
Energy 0.5937 0.6310 0.6530 0.7020 0.8136
Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000
1 CO1 1s 0.0000 0.0000 -0.0003 -0.0000 0.0007
2 CO1 2s 0.0001 0.0001 -0.0020 -0.0000 0.0054
3 CO1 3s 0.0004 0.0004 -0.0107 -0.0003 0.0293
4 CO1 4s 0.0067 0.0051 -0.0872 -0.0080 0.2279
5 CO1 2px -0.0001 -0.0003 -0.0003 -0.0000 0.0007
6 CO1 3px -0.0027 -0.0080 -0.0075 -0.0008 0.0170
7 CO1 4px -0.0258 -0.1391 -0.0971 -0.0020 0.2320
8 CO1 2py 0.0000 -0.0002 -0.0003 -0.0000 -0.0007
9 CO1 3py 0.0004 -0.0059 -0.0076 -0.0006 -0.0173
10 CO1 4py 0.0058 -0.1006 -0.1098 -0.0184 -0.2351
11 CO1 2pz -0.0001 -0.0002 -0.0001 0.0000 -0.0003
12 CO1 3pz -0.0018 -0.0061 -0.0037 0.0009 -0.0074
13 CO1 4pz -0.0128 -0.1034 -0.0288 0.0077 -0.0968
14 CO1 3d2- 0.0020 -0.0036 -0.0114 0.0013 -0.0247
15 CO1 3d1- 0.0037 -0.0063 -0.0084 -0.0002 0.0095
16 CO1 3d0 -0.0071 -0.0011 0.0080 0.0010 -0.0118
17 CO1 3d1+ -0.0071 0.0072 -0.0047 -0.0001 -0.0072
18 CO1 3d2+ 0.0047 0.0192 0.0000 0.0013 -0.0020
19 O2 1s 0.0057 -0.0500 -0.0021 0.0286 0.0034
20 O2 2s 0.0537 -0.4493 -0.0171 0.2444 0.0334
21 O2 2px -0.0824 0.6782 0.0528 -0.2558 0.0140
22 O2 2py -0.0102 0.0091 -0.0105 -0.1927 -0.0255
23 O2 2pz 0.0008 -0.0110 -0.0004 -0.1716 -0.0174
24 O3 1s -0.0043 0.0506 0.0034 0.0341 0.0034
25 O3 2s -0.0431 0.4561 0.0308 0.2917 0.0328
26 O3 2px 0.0192 -0.0064 0.0007 0.2647 0.0291
27 O3 2py -0.0144 0.5188 0.0409 0.2409 -0.0100
28 O3 2pz -0.0420 0.4630 0.0306 0.2029 -0.0045
29 O5 1s -0.0010 0.0041 0.0012 -0.0784 -0.0001
30 O5 2s -0.0095 0.0379 0.0113 -0.6744 -0.0005
31 O5 2px 0.0167 -0.1496 -0.0023 -0.5986 -0.0038
32 O5 2py 0.0252 -0.1663 -0.0162 0.4113 0.0025
33 O5 2pz 0.0078 -0.1496 -0.0146 0.4263 0.0022
34 O6 1s -0.0009 0.0062 -0.0441 -0.0023 0.0020
35 O6 2s -0.0071 0.0469 -0.3177 -0.0162 0.0116
36 O6 2px -0.0089 -0.0075 0.1700 -0.0181 0.0038
37 O6 2py -0.0047 -0.0137 -0.2950 -0.0099 0.0462
38 O6 2pz -0.0057 -0.0903 1.0508 0.0083 -0.0119
39 O7 1s -0.0020 -0.0020 -0.0009 -0.0001 -0.0003
40 O7 2s -0.0170 -0.0173 -0.0075 0.0012 -0.0026
41 O7 2px 0.9736 0.0954 0.0172 -0.0156 -0.0158
42 O7 2py -0.0991 -0.0026 0.0084 0.0087 0.0173
43 O7 2pz 0.4543 0.0329 0.0034 -0.0130 -0.0121
44 O8 1s 0.0017 -0.0004 0.0023 -0.0014 0.0879
45 O8 2s 0.0154 -0.0031 0.0204 -0.0123 0.7005
46 O8 2px 0.0026 0.0151 0.0113 -0.0001 0.2978
47 O8 2py -0.0051 0.0157 0.0015 0.0063 -0.6729
48 O8 2pz 0.0133 0.0092 0.0169 -0.0097 0.7024
49 O13 1s 0.0011 -0.0031 0.0013 -0.0018 0.0006
50 O13 2s 0.0084 -0.0247 0.0115 -0.0131 0.0015
51 O13 2px -0.0122 -0.0160 0.0158 0.0089 -0.0363
52 O13 2py -0.0143 0.0440 0.0370 0.0206 0.0128
53 O13 2pz -0.0097 -0.0298 -0.0368 0.0107 -0.0256
54 N4 1s -0.0035 -0.0073 -0.0009 0.0239 0.0024
55 N4 2s -0.0335 -0.0568 -0.0083 0.1737 0.0169
56 N4 2px -0.0861 0.8084 0.0635 -0.7797 -0.0018
57 N4 2py -0.0349 0.5601 0.0347 0.6118 0.0027
58 N4 2pz -0.0380 0.4779 0.0266 0.6142 0.0041
59 H9 1s 0.0001 -0.1015 1.3058 0.0246 -0.0487
60 H10 1s -0.0187 0.0054 -0.0239 0.0162 -1.3870
61 H11 1s -0.9839 -0.0711 0.0007 0.0193 0.0177
62 H12 1s 1.0156 0.1065 0.0168 -0.0112 -0.0044
63 H14 1s -0.0297 0.0313 0.0215 0.0399 -0.0310
64 H15 1s -0.0028 -0.0399 -0.0606 0.0029 -0.0306
65 H16 1s 0.0205 0.0625 -0.7447 0.0243 -0.0191
--
Von Neumann Entropy (Root 1) = 1.58834
Mulliken population analysis for root number: 1
-----------------------------------------------
++ Molecular charges:
------------------
Mulliken charges per centre and basis function type
---------------------------------------------------
CO1 O2 O3 O5 O6 O7 O8 O13 N4 H9 H10 H11
1s 2.0000 2.0002 2.0002 2.0003 2.0003 2.0003 2.0003 2.0002 1.9996 0.5655 0.7247 0.5921
2s 2.0000 1.8727 1.8696 1.8647 1.7847 1.7953 1.8412 1.7928 1.3144 0.0000 0.0000 0.0000
2px 2.0000 0.9940 1.8955 1.5043 1.8258 1.3691 1.8197 1.7068 1.0807 0.0000 0.0000 0.0000
2pz 2.0000 1.7944 1.3884 1.4665 1.3713 1.6288 1.6178 1.6394 1.0902 0.0000 0.0000 0.0000
2py 2.0000 1.7930 1.3132 1.5188 1.8254 1.9812 1.5974 1.6340 1.0986 0.0000 0.0000 0.0000
3s 1.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3px 1.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3pz 1.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3py 1.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4s 0.3122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d2+ 1.2955 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d1+ 1.6166 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d0 1.2349 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d1- 1.6190 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d2- 1.2968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4px 0.1312 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4pz 0.0752 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4py 0.1518 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Total 25.7301 8.4543 8.4669 8.3545 8.8076 8.7746 8.8765 8.7732 6.5835 0.5655 0.7247 0.5921
N-E 1.2699 -0.4543 -0.4669 -0.3545 -0.8076 -0.7746 -0.8765 -0.7732 0.4165 0.4345 0.2753 0.4079
H12 H14 H15 H16
1s 0.5742 0.5692 0.5863 0.5669
2s 0.0000 0.0000 0.0000 0.0000
2px 0.0000 0.0000 0.0000 0.0000
2pz 0.0000 0.0000 0.0000 0.0000
2py 0.0000 0.0000 0.0000 0.0000
3s 0.0000 0.0000 0.0000 0.0000
3px 0.0000 0.0000 0.0000 0.0000
3pz 0.0000 0.0000 0.0000 0.0000
3py 0.0000 0.0000 0.0000 0.0000
4s 0.0000 0.0000 0.0000 0.0000
3d2+ 0.0000 0.0000 0.0000 0.0000
3d1+ 0.0000 0.0000 0.0000 0.0000
3d0 0.0000 0.0000 0.0000 0.0000
3d1- 0.0000 0.0000 0.0000 0.0000
3d2- 0.0000 0.0000 0.0000 0.0000
4px 0.0000 0.0000 0.0000 0.0000
4pz 0.0000 0.0000 0.0000 0.0000
4py 0.0000 0.0000 0.0000 0.0000
Total 0.5742 0.5692 0.5863 0.5669
N-E 0.4258 0.4308 0.4137 0.4331
Total electronic charge= 97.000000
Total charge= -0.000000
--
Expectation values of various properties for root number: 1
-----------------------------------------------------------
++ Molecular properties:
---------------------
Charge (e):
= -0.0000
Dipole Moment (Debye):
Origin of the operator (Ang)= 0.0000 0.0000 0.0000
X= 1.9495E+00 Y= -6.8126E-01 Z= -1.9861E+00 Total= 2.8652E+00
Quadrupole Moment (Debye*Ang):
Origin of the operator (Ang)= -3.3830 10.4489 19.6883
XX= -7.2838E+01 XY= 2.6461E+01 XZ= 8.5939E+00 YY= -7.5059E+01
YZ= -1.4268E+01 ZZ= -4.5134E+01
In traceless form (Debye*Ang)
XX= -1.2742E+01 XY= 3.9692E+01 XZ= 1.2891E+01 YY= -1.6073E+01
YZ= -2.1401E+01 ZZ= 2.8815E+01
--
Mulliken spin population analysis for root number: 1
---------------------------------------------------
++ Molecular charges:
------------------
Mulliken spin population per centre and basis function type
---------------------------------------------------
CO1 O2 O3 O5 O6 O7 O8 O13 N4 H9 H10 H11
1s 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0005 0.0001
2s 0.0000 0.0006 0.0005 0.0000 0.0013 0.0011 0.0015 0.0018 -0.0000 0.0000 0.0000 0.0000
2px 0.0000 0.0009 0.0045 0.0002 0.0017 0.0006 0.0095 0.0021 0.0001 0.0000 0.0000 0.0000
2pz 0.0000 0.0015 0.0004 0.0001 0.0000 0.0026 0.0022 0.0037 0.0001 0.0000 0.0000 0.0000
2py 0.0000 0.0038 0.0011 0.0001 0.0028 0.0003 0.0098 0.0004 0.0001 0.0000 0.0000 0.0000
3s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4s 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d2+ 0.7046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d1+ 0.3828 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d0 0.7642 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d1- 0.3804 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d2- 0.7017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4px 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4pz 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4py 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Total 2.9432 0.0068 0.0065 0.0004 0.0058 0.0046 0.0230 0.0080 0.0002 -0.0000 0.0005 0.0001
H12 H14 H15 H16
1s 0.0003 0.0004 0.0001 0.0003
2s 0.0000 0.0000 0.0000 0.0000
2px 0.0000 0.0000 0.0000 0.0000
2pz 0.0000 0.0000 0.0000 0.0000
2py 0.0000 0.0000 0.0000 0.0000
3s 0.0000 0.0000 0.0000 0.0000
3px 0.0000 0.0000 0.0000 0.0000
3pz 0.0000 0.0000 0.0000 0.0000
3py 0.0000 0.0000 0.0000 0.0000
4s 0.0000 0.0000 0.0000 0.0000
3d2+ 0.0000 0.0000 0.0000 0.0000
3d1+ 0.0000 0.0000 0.0000 0.0000
3d0 0.0000 0.0000 0.0000 0.0000
3d1- 0.0000 0.0000 0.0000 0.0000
3d2- 0.0000 0.0000 0.0000 0.0000
4px 0.0000 0.0000 0.0000 0.0000
4pz 0.0000 0.0000 0.0000 0.0000
4py 0.0000 0.0000 0.0000 0.0000
Total 0.0003 0.0004 0.0001 0.0003
Total electronic spin= 3.000000
--
LoProp population analysis for root number: 1
-----------------------------------------------
++ LoProp analysis:
----------------
Input file to MOLDEN was generated!
++ Static properties:
------------------
LoProp Charges per center
CO1 O2 O3 O5 O6 O7 O8 O13 N4 H9
Nuclear 27.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 1.0000
Electronic -25.6028 -8.5093 -8.5171 -8.3815 -8.5909 -8.5878 -8.8870 -8.5836 -6.4687 -0.6871
Total 1.3972 -0.5093 -0.5171 -0.3815 -0.5909 -0.5878 -0.8870 -0.5836 0.5313 0.3129
H10 H11 H12 H14 H15 H16
Nuclear 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
Electronic -0.8017 -0.6892 -0.6760 -0.6686 -0.6821 -0.6667
Total 0.1983 0.3108 0.3240 0.3314 0.3179 0.3333
--
Natural Bond Order analysis for root number: 1
++ Natural Bond Order analysis
---------------------------
Based on LoProp computed density
-------------------------------------------------------------------------------------
Atom A Atom B Bond Order | Atom A Atom B Bond Order
O2 N4 1.980 | O7 H11 0.996
O3 N4 1.979 | O7 H12 0.995
O5 N4 2.000 | O8 H10 0.998
O6 H9 0.997 | O13 H14 0.995
O6 H16 0.996 | O13 H15 0.996
CO1 O8 0.949 |
-------------------------------------------------------------------------------------
NBO located 35.999 core electrons.
NBO located 29.337 lone pair electrons.
NBO located 27.761 electrons involved in 11 bonds.
NBO located 0.929 non-bonded electrons on atom CO1
NBO located 1.000 non-bonded electrons on atom CO1
The remaining 1.975 electrons are to be considered as diffuse
--
--
Von Neumann Entropy (Root 2) = 1.57839
Mulliken population analysis for root number: 2
-----------------------------------------------
++ Molecular charges:
------------------
Mulliken charges per centre and basis function type
---------------------------------------------------
CO1 O2 O3 O5 O6 O7 O8 O13 N4 H9 H10 H11
1s 2.0000 2.0002 2.0002 2.0003 2.0003 2.0003 2.0003 2.0002 1.9996 0.5653 0.7245 0.5920
2s 2.0000 1.8730 1.8699 1.8647 1.7845 1.7949 1.8410 1.7928 1.3144 0.0000 0.0000 0.0000
2px 2.0000 0.9943 1.8973 1.5044 1.8251 1.3689 1.8199 1.7076 1.0808 0.0000 0.0000 0.0000
2pz 2.0000 1.7945 1.3884 1.4665 1.3713 1.6280 1.6174 1.6389 1.0902 0.0000 0.0000 0.0000
2py 2.0000 1.7949 1.3138 1.5188 1.8258 1.9809 1.5978 1.6340 1.0986 0.0000 0.0000 0.0000
3s 1.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3px 1.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3pz 1.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3py 1.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4s 0.3121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d2+ 1.5991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d1+ 1.1485 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d0 1.3151 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d1- 1.8916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d2- 1.1063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4px 0.1313 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4pz 0.0747 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4py 0.1513 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Total 25.7267 8.4569 8.4697 8.3547 8.8070 8.7729 8.8764 8.7736 6.5837 0.5653 0.7245 0.5920
N-E 1.2733 -0.4569 -0.4697 -0.3547 -0.8070 -0.7729 -0.8764 -0.7736 0.4163 0.4347 0.2755 0.4080
H12 H14 H15 H16
1s 0.5742 0.5693 0.5861 0.5670
2s 0.0000 0.0000 0.0000 0.0000
2px 0.0000 0.0000 0.0000 0.0000
2pz 0.0000 0.0000 0.0000 0.0000
2py 0.0000 0.0000 0.0000 0.0000
3s 0.0000 0.0000 0.0000 0.0000
3px 0.0000 0.0000 0.0000 0.0000
3pz 0.0000 0.0000 0.0000 0.0000
3py 0.0000 0.0000 0.0000 0.0000
4s 0.0000 0.0000 0.0000 0.0000
3d2+ 0.0000 0.0000 0.0000 0.0000
3d1+ 0.0000 0.0000 0.0000 0.0000
3d0 0.0000 0.0000 0.0000 0.0000
3d1- 0.0000 0.0000 0.0000 0.0000
3d2- 0.0000 0.0000 0.0000 0.0000
4px 0.0000 0.0000 0.0000 0.0000
4pz 0.0000 0.0000 0.0000 0.0000
4py 0.0000 0.0000 0.0000 0.0000
Total 0.5742 0.5693 0.5861 0.5670
N-E 0.4258 0.4307 0.4139 0.4330
Total electronic charge= 97.000000
Total charge= -0.000000
--
Expectation values of various properties for root number: 2
-----------------------------------------------------------
++ Molecular properties:
---------------------
Charge (e):
= -0.0000
Dipole Moment (Debye):
Origin of the operator (Ang)= 0.0000 0.0000 0.0000
X= 2.0271E+00 Y= -7.3986E-01 Z= -2.0327E+00 Total= 2.9646E+00
Quadrupole Moment (Debye*Ang):
Origin of the operator (Ang)= -3.3830 10.4489 19.6883
XX= -7.2842E+01 XY= 2.6454E+01 XZ= 8.5048E+00 YY= -7.5074E+01
YZ= -1.4308E+01 ZZ= -4.5031E+01
In traceless form (Debye*Ang)
XX= -1.2790E+01 XY= 3.9681E+01 XZ= 1.2757E+01 YY= -1.6138E+01
YZ= -2.1463E+01 ZZ= 2.8927E+01
--
Mulliken spin population analysis for root number: 2
---------------------------------------------------
++ Molecular charges:
------------------
Mulliken spin population per centre and basis function type
---------------------------------------------------
CO1 O2 O3 O5 O6 O7 O8 O13 N4 H9 H10 H11
1s 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0001 0.0007 0.0001
2s 0.0000 0.0002 0.0002 0.0000 0.0015 0.0015 0.0017 0.0018 -0.0000 0.0000 0.0000 0.0000
2px 0.0000 0.0007 0.0028 0.0001 0.0024 0.0008 0.0094 0.0013 0.0000 0.0000 0.0000 0.0000
2pz -0.0000 0.0014 0.0004 0.0001 0.0001 0.0034 0.0026 0.0041 0.0000 0.0000 0.0000 0.0000
2py 0.0000 0.0019 0.0004 0.0001 0.0024 0.0006 0.0094 0.0004 0.0000 0.0000 0.0000 0.0000
3s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3pz -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4s 0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d2+ 0.4010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d1+ 0.8510 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d0 0.6840 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d1- 0.1078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d2- 0.8922 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4px 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4pz 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4py 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Total 2.9466 0.0042 0.0038 0.0003 0.0063 0.0063 0.0231 0.0076 0.0001 0.0001 0.0007 0.0001
H12 H14 H15 H16
1s 0.0003 0.0002 0.0003 0.0001
2s 0.0000 0.0000 0.0000 0.0000
2px 0.0000 0.0000 0.0000 0.0000
2pz 0.0000 0.0000 0.0000 0.0000
2py 0.0000 0.0000 0.0000 0.0000
3s 0.0000 0.0000 0.0000 0.0000
3px 0.0000 0.0000 0.0000 0.0000
3pz 0.0000 0.0000 0.0000 0.0000
3py 0.0000 0.0000 0.0000 0.0000
4s 0.0000 0.0000 0.0000 0.0000
3d2+ 0.0000 0.0000 0.0000 0.0000
3d1+ 0.0000 0.0000 0.0000 0.0000
3d0 0.0000 0.0000 0.0000 0.0000
3d1- 0.0000 0.0000 0.0000 0.0000
3d2- 0.0000 0.0000 0.0000 0.0000
4px 0.0000 0.0000 0.0000 0.0000
4pz 0.0000 0.0000 0.0000 0.0000
4py 0.0000 0.0000 0.0000 0.0000
Total 0.0003 0.0002 0.0003 0.0001
Total electronic spin= 3.000000
--
LoProp population analysis for root number: 2
-----------------------------------------------
++ LoProp analysis:
----------------
Input file to MOLDEN was generated!
++ Static properties:
------------------
LoProp Charges per center
CO1 O2 O3 O5 O6 O7 O8 O13 N4 H9
Nuclear 27.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 1.0000
Electronic -25.5996 -8.5123 -8.5202 -8.3816 -8.5900 -8.5855 -8.8868 -8.5841 -6.4688 -0.6870
Total 1.4004 -0.5123 -0.5202 -0.3816 -0.5900 -0.5855 -0.8868 -0.5841 0.5312 0.3130
H10 H11 H12 H14 H15 H16
Nuclear 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
Electronic -0.8015 -0.6892 -0.6760 -0.6687 -0.6819 -0.6668
Total 0.1985 0.3108 0.3240 0.3313 0.3181 0.3332
--
Natural Bond Order analysis for root number: 2
++ Natural Bond Order analysis
---------------------------
Based on LoProp computed density
-------------------------------------------------------------------------------------
Atom A Atom B Bond Order | Atom A Atom B Bond Order
O2 N4 1.980 | O7 H11 0.996
O3 N4 1.980 | O7 H12 0.995
O5 N4 2.000 | O8 H10 0.998
O6 H9 0.996 | O13 H14 0.995
O6 H16 0.996 | O13 H15 0.996
CO1 O8 0.949 |
-------------------------------------------------------------------------------------
NBO located 35.999 core electrons.
NBO located 29.365 lone pair electrons.
NBO located 27.761 electrons involved in 11 bonds.
NBO located 0.930 non-bonded electrons on atom CO1
NBO located 0.998 non-bonded electrons on atom CO1
The remaining 1.946 electrons are to be considered as diffuse
--
--
Von Neumann Entropy (Root 3) = 1.55116
Mulliken population analysis for root number: 3
-----------------------------------------------
++ Molecular charges:
------------------
Mulliken charges per centre and basis function type
---------------------------------------------------
CO1 O2 O3 O5 O6 O7 O8 O13 N4 H9 H10 H11
1s 2.0000 2.0002 2.0002 2.0003 2.0003 2.0003 2.0003 2.0002 1.9996 0.5653 0.7246 0.5921
2s 2.0000 1.8728 1.8697 1.8647 1.7850 1.7953 1.8412 1.7933 1.3144 0.0000 0.0000 0.0000
2px 2.0000 0.9941 1.8962 1.5043 1.8269 1.3691 1.8205 1.7068 1.0807 0.0000 0.0000 0.0000
2pz 2.0000 1.7947 1.3884 1.4664 1.3714 1.6286 1.6180 1.6410 1.0902 0.0000 0.0000 0.0000
2py 2.0000 1.7933 1.3132 1.5188 1.8254 1.9812 1.5986 1.6343 1.0986 0.0000 0.0000 0.0000
3s 1.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3px 1.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3pz 1.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3py 1.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4s 0.3122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d2+ 1.5838 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d1+ 1.8218 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d0 1.2536 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d1- 1.1746 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d2- 1.2231 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4px 0.1315 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4pz 0.0750 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4py 0.1510 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Total 25.7232 8.4551 8.4677 8.3544 8.8090 8.7744 8.8786 8.7756 6.5835 0.5653 0.7246 0.5921
N-E 1.2768 -0.4551 -0.4677 -0.3544 -0.8090 -0.7744 -0.8786 -0.7756 0.4165 0.4347 0.2754 0.4079
H12 H14 H15 H16
1s 0.5741 0.5692 0.5860 0.5670
2s 0.0000 0.0000 0.0000 0.0000
2px 0.0000 0.0000 0.0000 0.0000
2pz 0.0000 0.0000 0.0000 0.0000
2py 0.0000 0.0000 0.0000 0.0000
3s 0.0000 0.0000 0.0000 0.0000
3px 0.0000 0.0000 0.0000 0.0000
3pz 0.0000 0.0000 0.0000 0.0000
3py 0.0000 0.0000 0.0000 0.0000
4s 0.0000 0.0000 0.0000 0.0000
3d2+ 0.0000 0.0000 0.0000 0.0000
3d1+ 0.0000 0.0000 0.0000 0.0000
3d0 0.0000 0.0000 0.0000 0.0000
3d1- 0.0000 0.0000 0.0000 0.0000
3d2- 0.0000 0.0000 0.0000 0.0000
4px 0.0000 0.0000 0.0000 0.0000
4pz 0.0000 0.0000 0.0000 0.0000
4py 0.0000 0.0000 0.0000 0.0000
Total 0.5741 0.5692 0.5860 0.5670
N-E 0.4259 0.4308 0.4140 0.4330
Total electronic charge= 97.000000
Total charge= -0.000000
--
Expectation values of various properties for root number: 3
-----------------------------------------------------------
++ Molecular properties:
---------------------
Charge (e):
= -0.0000
Dipole Moment (Debye):
Origin of the operator (Ang)= 0.0000 0.0000 0.0000
X= 1.9024E+00 Y= -5.9038E-01 Z= -2.0381E+00 Total= 2.8498E+00
Quadrupole Moment (Debye*Ang):
Origin of the operator (Ang)= -3.3830 10.4489 19.6883
XX= -7.2982E+01 XY= 2.6684E+01 XZ= 8.5522E+00 YY= -7.5297E+01
YZ= -1.4325E+01 ZZ= -4.5000E+01
In traceless form (Debye*Ang)
XX= -1.2833E+01 XY= 4.0026E+01 XZ= 1.2828E+01 YY= -1.6306E+01
YZ= -2.1487E+01 ZZ= 2.9139E+01
--
Mulliken spin population analysis for root number: 3
---------------------------------------------------
++ Molecular charges:
------------------
Mulliken spin population per centre and basis function type
---------------------------------------------------
CO1 O2 O3 O5 O6 O7 O8 O13 N4 H9 H10 H11
1s 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0001 0.0005 0.0001
2s 0.0000 0.0005 0.0004 0.0000 0.0010 0.0011 0.0016 0.0013 -0.0000 0.0000 0.0000 0.0000
2px 0.0000 0.0009 0.0038 0.0002 0.0005 0.0007 0.0088 0.0021 0.0001 0.0000 0.0000 0.0000
2pz 0.0000 0.0011 0.0004 0.0002 -0.0001 0.0027 0.0019 0.0021 0.0001 0.0000 0.0000 0.0000
2py 0.0000 0.0035 0.0011 0.0001 0.0029 0.0002 0.0086 0.0001 0.0001 0.0000 0.0000 0.0000
3s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4s 0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d2+ 0.4163 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d1+ 0.1777 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d0 0.7455 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d1- 0.8248 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d2- 0.7754 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4px 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4pz 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4py 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Total 2.9501 0.0060 0.0057 0.0005 0.0044 0.0048 0.0209 0.0056 0.0003 0.0001 0.0005 0.0001
H12 H14 H15 H16
1s 0.0003 0.0003 0.0003 0.0002
2s 0.0000 0.0000 0.0000 0.0000
2px 0.0000 0.0000 0.0000 0.0000
2pz 0.0000 0.0000 0.0000 0.0000
2py 0.0000 0.0000 0.0000 0.0000
3s 0.0000 0.0000 0.0000 0.0000
3px 0.0000 0.0000 0.0000 0.0000
3pz 0.0000 0.0000 0.0000 0.0000
3py 0.0000 0.0000 0.0000 0.0000
4s 0.0000 0.0000 0.0000 0.0000
3d2+ 0.0000 0.0000 0.0000 0.0000
3d1+ 0.0000 0.0000 0.0000 0.0000
3d0 0.0000 0.0000 0.0000 0.0000
3d1- 0.0000 0.0000 0.0000 0.0000
3d2- 0.0000 0.0000 0.0000 0.0000
4px 0.0000 0.0000 0.0000 0.0000
4pz 0.0000 0.0000 0.0000 0.0000
4py 0.0000 0.0000 0.0000 0.0000
Total 0.0003 0.0003 0.0003 0.0002
Total electronic spin= 3.000000
--
LoProp population analysis for root number: 3
-----------------------------------------------
++ LoProp analysis:
----------------
Input file to MOLDEN was generated!
++ Static properties:
------------------
LoProp Charges per center
CO1 O2 O3 O5 O6 O7 O8 O13 N4 H9
Nuclear 27.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 1.0000
Electronic -25.5952 -8.5103 -8.5181 -8.3814 -8.5925 -8.5874 -8.8889 -8.5866 -6.4686 -0.6870
Total 1.4048 -0.5103 -0.5181 -0.3814 -0.5925 -0.5874 -0.8889 -0.5866 0.5314 0.3130
H10 H11 H12 H14 H15 H16
Nuclear 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
Electronic -0.8017 -0.6892 -0.6759 -0.6686 -0.6819 -0.6667
Total 0.1983 0.3108 0.3241 0.3314 0.3181 0.3333
--
Natural Bond Order analysis for root number: 3
++ Natural Bond Order analysis
---------------------------
Based on LoProp computed density
-------------------------------------------------------------------------------------
Atom A Atom B Bond Order | Atom A Atom B Bond Order
O2 N4 1.980 | O7 H11 0.996
O3 N4 1.979 | O7 H12 0.995
O5 N4 2.000 | O8 H10 0.998
O6 H9 0.997 | O13 H14 0.995
O6 H16 0.997 | O13 H15 0.996
CO1 O8 0.949 |
-------------------------------------------------------------------------------------
NBO located 35.999 core electrons.
NBO located 29.434 lone pair electrons.
NBO located 27.762 electrons involved in 11 bonds.
NBO located 0.932 non-bonded electrons on atom CO1
NBO located 0.996 non-bonded electrons on atom CO1
The remaining 1.877 electrons are to be considered as diffuse
--
--
Von Neumann Entropy (Root 4) = 1.72997
Mulliken population analysis for root number: 4
-----------------------------------------------
++ Molecular charges:
------------------
Mulliken charges per centre and basis function type
---------------------------------------------------
CO1 O2 O3 O5 O6 O7 O8 O13 N4 H9 H10 H11
1s 2.0000 2.0002 2.0002 2.0003 2.0003 2.0003 2.0003 2.0002 1.9996 0.5653 0.7246 0.5920
2s 2.0000 1.8730 1.8699 1.8647 1.7851 1.7949 1.8416 1.7935 1.3144 0.0000 0.0000 0.0000
2px 2.0000 0.9944 1.8976 1.5044 1.8261 1.3689 1.8220 1.7078 1.0808 0.0000 0.0000 0.0000
2pz 2.0000 1.7950 1.3885 1.4664 1.3713 1.6278 1.6174 1.6407 1.0902 0.0000 0.0000 0.0000
2py 2.0000 1.7947 1.3136 1.5188 1.8265 1.9809 1.6011 1.6340 1.0985 0.0000 0.0000 0.0000
3s 1.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3px 1.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3pz 1.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3py 1.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4s 0.3140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d2+ 1.5464 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d1+ 1.2382 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d0 1.3575 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d1- 1.4544 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d2- 1.4496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4px 0.1318 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4pz 0.0748 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4py 0.1519 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Total 25.7154 8.4573 8.4698 8.3545 8.8094 8.7727 8.8824 8.7762 6.5836 0.5653 0.7246 0.5920
N-E 1.2846 -0.4573 -0.4698 -0.3545 -0.8094 -0.7727 -0.8824 -0.7762 0.4164 0.4347 0.2754 0.4080
H12 H14 H15 H16
1s 0.5742 0.5693 0.5861 0.5671
2s 0.0000 0.0000 0.0000 0.0000
2px 0.0000 0.0000 0.0000 0.0000
2pz 0.0000 0.0000 0.0000 0.0000
2py 0.0000 0.0000 0.0000 0.0000
3s 0.0000 0.0000 0.0000 0.0000
3px 0.0000 0.0000 0.0000 0.0000
3pz 0.0000 0.0000 0.0000 0.0000
3py 0.0000 0.0000 0.0000 0.0000
4s 0.0000 0.0000 0.0000 0.0000
3d2+ 0.0000 0.0000 0.0000 0.0000
3d1+ 0.0000 0.0000 0.0000 0.0000
3d0 0.0000 0.0000 0.0000 0.0000
3d1- 0.0000 0.0000 0.0000 0.0000
3d2- 0.0000 0.0000 0.0000 0.0000
4px 0.0000 0.0000 0.0000 0.0000
4pz 0.0000 0.0000 0.0000 0.0000
4py 0.0000 0.0000 0.0000 0.0000
Total 0.5742 0.5693 0.5861 0.5671
N-E 0.4258 0.4307 0.4139 0.4329
Total electronic charge= 97.000000
Total charge= -0.000000
--
Expectation values of various properties for root number: 4
-----------------------------------------------------------
++ Molecular properties:
---------------------
Charge (e):
= -0.0000
Dipole Moment (Debye):
Origin of the operator (Ang)= 0.0000 0.0000 0.0000
X= 1.9832E+00 Y= -6.6797E-01 Z= -2.0724E+00 Total= 2.9452E+00
Quadrupole Moment (Debye*Ang):
Origin of the operator (Ang)= -3.3830 10.4489 19.6883
XX= -7.3037E+01 XY= 2.6565E+01 XZ= 8.3395E+00 YY= -7.5379E+01
YZ= -1.4369E+01 ZZ= -4.4900E+01
In traceless form (Debye*Ang)
XX= -1.2897E+01 XY= 3.9847E+01 XZ= 1.2509E+01 YY= -1.6411E+01
YZ= -2.1553E+01 ZZ= 2.9308E+01
--
Mulliken spin population analysis for root number: 4
---------------------------------------------------
++ Molecular charges:
------------------
Mulliken spin population per centre and basis function type
---------------------------------------------------
CO1 O2 O3 O5 O6 O7 O8 O13 N4 H9 H10 H11
1s 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0001 0.0005 0.0002
2s 0.0000 0.0003 0.0003 0.0000 0.0009 0.0015 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000
2px 0.0000 0.0006 0.0025 0.0001 0.0013 0.0009 0.0073 0.0011 0.0001 0.0000 0.0000 0.0000
2pz -0.0000 0.0009 0.0002 0.0002 0.0000 0.0035 0.0026 0.0024 0.0001 0.0000 0.0000 0.0000
2py 0.0000 0.0021 0.0006 0.0002 0.0017 0.0006 0.0060 0.0003 0.0001 0.0000 0.0000 0.0000
3s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4s 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d2+ 0.4537 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d1+ 0.7613 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d0 0.6416 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d1- 0.5450 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d2- 0.5489 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4px 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4pz 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4py 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Total 2.9578 0.0038 0.0036 0.0005 0.0039 0.0065 0.0171 0.0049 0.0002 0.0001 0.0005 0.0002
H12 H14 H15 H16
1s 0.0003 0.0002 0.0003 0.0001
2s 0.0000 0.0000 0.0000 0.0000
2px 0.0000 0.0000 0.0000 0.0000
2pz 0.0000 0.0000 0.0000 0.0000
2py 0.0000 0.0000 0.0000 0.0000
3s 0.0000 0.0000 0.0000 0.0000
3px 0.0000 0.0000 0.0000 0.0000
3pz 0.0000 0.0000 0.0000 0.0000
3py 0.0000 0.0000 0.0000 0.0000
4s 0.0000 0.0000 0.0000 0.0000
3d2+ 0.0000 0.0000 0.0000 0.0000
3d1+ 0.0000 0.0000 0.0000 0.0000
3d0 0.0000 0.0000 0.0000 0.0000
3d1- 0.0000 0.0000 0.0000 0.0000
3d2- 0.0000 0.0000 0.0000 0.0000
4px 0.0000 0.0000 0.0000 0.0000
4pz 0.0000 0.0000 0.0000 0.0000
4py 0.0000 0.0000 0.0000 0.0000
Total 0.0003 0.0002 0.0003 0.0001
Total electronic spin= 3.000000
--
LoProp population analysis for root number: 4
-----------------------------------------------
++ LoProp analysis:
----------------
Input file to MOLDEN was generated!
++ Static properties:
------------------
LoProp Charges per center
CO1 O2 O3 O5 O6 O7 O8 O13 N4 H9
Nuclear 27.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 1.0000
Electronic -25.5863 -8.5125 -8.5202 -8.3814 -8.5933 -8.5852 -8.8936 -8.5877 -6.4686 -0.6870
Total 1.4137 -0.5125 -0.5202 -0.3814 -0.5933 -0.5852 -0.8936 -0.5877 0.5314 0.3130
H10 H11 H12 H14 H15 H16
Nuclear 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
Electronic -0.8015 -0.6891 -0.6760 -0.6686 -0.6819 -0.6668
Total 0.1985 0.3109 0.3240 0.3314 0.3181 0.3332
--
Natural Bond Order analysis for root number: 4
++ Natural Bond Order analysis
---------------------------
Based on LoProp computed density
-------------------------------------------------------------------------------------
Atom A Atom B Bond Order | Atom A Atom B Bond Order
O2 N4 1.980 | O8 H10 0.997
O3 N4 1.979 | O13 H14 0.995
O5 N4 2.000 | O13 H15 0.996
O6 H9 0.997 | CO1 O8 0.949
O6 H16 0.997 | CO1 O2 1.631
O7 H11 0.996 | CO1 O3 1.631
O7 H12 0.995 | CO1 O6 1.631
-------------------------------------------------------------------------------------
NBO located 35.999 core electrons.
NBO located 25.542 lone pair electrons.
NBO located 37.545 electrons involved in 14 bonds.
NBO analysis, and just that ONLY, did not converge to a
proper answer, sorry. Calculation will continue as normal.
--
--
Von Neumann Entropy (Root 5) = 1.69015
Mulliken population analysis for root number: 5
-----------------------------------------------
++ Molecular charges:
------------------
Mulliken charges per centre and basis function type
---------------------------------------------------
CO1 O2 O3 O5 O6 O7 O8 O13 N4 H9 H10 H11
1s 2.0000 2.0002 2.0002 2.0003 2.0003 2.0003 2.0003 2.0002 1.9996 0.5652 0.7245 0.5921
2s 2.0000 1.8730 1.8700 1.8647 1.7845 1.7959 1.8413 1.7929 1.3144 0.0000 0.0000 0.0000
2px 2.0000 0.9945 1.8978 1.5044 1.8256 1.3695 1.8231 1.7072 1.0808 0.0000 0.0000 0.0000
2pz 2.0000 1.7951 1.3885 1.4664 1.3713 1.6303 1.6178 1.6394 1.0902 0.0000 0.0000 0.0000
2py 2.0000 1.7947 1.3136 1.5188 1.8252 1.9808 1.6008 1.6341 1.0985 0.0000 0.0000 0.0000
3s 1.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3px 1.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3pz 1.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3py 1.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4s 0.3141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d2+ 1.6262 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d1+ 1.3276 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d0 1.5262 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d1- 1.4185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d2- 1.1480 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4px 0.1319 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4pz 0.0747 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4py 0.1511 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Total 25.7149 8.4575 8.4701 8.3545 8.8070 8.7768 8.8834 8.7737 6.5836 0.5652 0.7245 0.5921
N-E 1.2851 -0.4575 -0.4701 -0.3545 -0.8070 -0.7768 -0.8834 -0.7737 0.4164 0.4348 0.2755 0.4079
H12 H14 H15 H16
1s 0.5744 0.5694 0.5859 0.5671
2s 0.0000 0.0000 0.0000 0.0000
2px 0.0000 0.0000 0.0000 0.0000
2pz 0.0000 0.0000 0.0000 0.0000
2py 0.0000 0.0000 0.0000 0.0000
3s 0.0000 0.0000 0.0000 0.0000
3px 0.0000 0.0000 0.0000 0.0000
3pz 0.0000 0.0000 0.0000 0.0000
3py 0.0000 0.0000 0.0000 0.0000
4s 0.0000 0.0000 0.0000 0.0000
3d2+ 0.0000 0.0000 0.0000 0.0000
3d1+ 0.0000 0.0000 0.0000 0.0000
3d0 0.0000 0.0000 0.0000 0.0000
3d1- 0.0000 0.0000 0.0000 0.0000
3d2- 0.0000 0.0000 0.0000 0.0000
4px 0.0000 0.0000 0.0000 0.0000
4pz 0.0000 0.0000 0.0000 0.0000
4py 0.0000 0.0000 0.0000 0.0000
Total 0.5744 0.5694 0.5859 0.5671
N-E 0.4256 0.4306 0.4141 0.4329
Total electronic charge= 97.000000
Total charge= -0.000000
--
Expectation values of various properties for root number: 5
-----------------------------------------------------------
++ Molecular properties:
---------------------
Charge (e):
= -0.0000
Dipole Moment (Debye):
Origin of the operator (Ang)= 0.0000 0.0000 0.0000
X= 1.9699E+00 Y= -6.4870E-01 Z= -2.0551E+00 Total= 2.9197E+00
Quadrupole Moment (Debye*Ang):
Origin of the operator (Ang)= -3.3830 10.4489 19.6883
XX= -7.2965E+01 XY= 2.6739E+01 XZ= 8.6527E+00 YY= -7.5267E+01
YZ= -1.4288E+01 ZZ= -4.5151E+01
In traceless form (Debye*Ang)
XX= -1.2756E+01 XY= 4.0108E+01 XZ= 1.2979E+01 YY= -1.6209E+01
YZ= -2.1432E+01 ZZ= 2.8965E+01
--
Mulliken spin population analysis for root number: 5
---------------------------------------------------
++ Molecular charges:
------------------
Mulliken spin population per centre and basis function type
---------------------------------------------------
CO1 O2 O3 O5 O6 O7 O8 O13 N4 H9 H10 H11
1s 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0002 0.0006 0.0001
2s 0.0000 0.0002 0.0002 0.0000 0.0015 0.0005 0.0014 0.0017 -0.0000 0.0000 0.0000 0.0000
2px 0.0000 0.0005 0.0022 0.0001 0.0019 0.0002 0.0062 0.0017 0.0000 0.0000 0.0000 0.0000
2pz 0.0000 0.0008 0.0002 0.0002 0.0000 0.0011 0.0021 0.0037 0.0001 0.0000 0.0000 0.0000
2py 0.0000 0.0021 0.0007 0.0001 0.0030 0.0006 0.0063 0.0003 0.0001 0.0000 0.0000 0.0000
3s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4s 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d2+ 0.3739 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d1+ 0.6719 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d0 0.4729 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d1- 0.5809 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d2- 0.8505 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4px 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4pz 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4py 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Total 2.9584 0.0036 0.0034 0.0005 0.0064 0.0024 0.0161 0.0074 0.0002 0.0002 0.0006 0.0001
H12 H14 H15 H16
1s 0.0001 0.0002 0.0004 0.0001
2s 0.0000 0.0000 0.0000 0.0000
2px 0.0000 0.0000 0.0000 0.0000
2pz 0.0000 0.0000 0.0000 0.0000
2py 0.0000 0.0000 0.0000 0.0000
3s 0.0000 0.0000 0.0000 0.0000
3px 0.0000 0.0000 0.0000 0.0000
3pz 0.0000 0.0000 0.0000 0.0000
3py 0.0000 0.0000 0.0000 0.0000
4s 0.0000 0.0000 0.0000 0.0000
3d2+ 0.0000 0.0000 0.0000 0.0000
3d1+ 0.0000 0.0000 0.0000 0.0000
3d0 0.0000 0.0000 0.0000 0.0000
3d1- 0.0000 0.0000 0.0000 0.0000
3d2- 0.0000 0.0000 0.0000 0.0000
4px 0.0000 0.0000 0.0000 0.0000
4pz 0.0000 0.0000 0.0000 0.0000
4py 0.0000 0.0000 0.0000 0.0000
Total 0.0001 0.0002 0.0004 0.0001
Total electronic spin= 3.000000
--
LoProp population analysis for root number: 5
-----------------------------------------------
++ LoProp analysis:
----------------
Input file to MOLDEN was generated!
++ Static properties:
------------------
LoProp Charges per center
CO1 O2 O3 O5 O6 O7 O8 O13 N4 H9
Nuclear 27.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 1.0000
Electronic -25.5861 -8.5128 -8.5206 -8.3814 -8.5899 -8.5909 -8.8943 -8.5843 -6.4686 -0.6870
Total 1.4139 -0.5128 -0.5206 -0.3814 -0.5899 -0.5909 -0.8943 -0.5843 0.5314 0.3130
H10 H11 H12 H14 H15 H16
Nuclear 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
Electronic -0.8015 -0.6892 -0.6761 -0.6687 -0.6818 -0.6668
Total 0.1985 0.3108 0.3239 0.3313 0.3182 0.3332
--
Natural Bond Order analysis for root number: 5
++ Natural Bond Order analysis
---------------------------
Based on LoProp computed density
-------------------------------------------------------------------------------------
Atom A Atom B Bond Order | Atom A Atom B Bond Order
O2 N4 1.980 | O8 H10 0.998
O3 N4 1.979 | O13 H14 0.995
O5 N4 2.000 | O13 H15 0.996
O6 H9 0.996 | CO1 O8 2.690
O6 H16 0.997 | CO1 O2 0.871
O7 H11 0.997 | CO1 O3 0.871
O7 H12 0.995 | CO1 O6 0.871
CO1 O7 0.871 |
-------------------------------------------------------------------------------------
NBO located 35.999 core electrons.
NBO located 25.543 lone pair electrons.
NBO located 38.214 electrons involved in 15 bonds.
NBO analysis, and just that ONLY, did not converge to a
proper answer, sorry. Calculation will continue as normal.
--
--
Von Neumann Entropy (Root 6) = 1.59009
Mulliken population analysis for root number: 6
-----------------------------------------------
++ Molecular charges:
------------------
Mulliken charges per centre and basis function type
---------------------------------------------------
CO1 O2 O3 O5 O6 O7 O8 O13 N4 H9 H10 H11
1s 2.0000 2.0002 2.0002 2.0003 2.0003 2.0003 2.0003 2.0002 1.9996 0.5655 0.7248 0.5921
2s 2.0000 1.8728 1.8697 1.8647 1.7850 1.7962 1.8423 1.7933 1.3144 0.0000 0.0000 0.0000
2px 2.0000 0.9945 1.8973 1.5043 1.8257 1.3697 1.8253 1.7075 1.0807 0.0000 0.0000 0.0000
2pz 2.0000 1.7953 1.3886 1.4663 1.3713 1.6308 1.6176 1.6399 1.0901 0.0000 0.0000 0.0000
2py 2.0000 1.7936 1.3133 1.5187 1.8262 1.9807 1.6042 1.6337 1.0985 0.0000 0.0000 0.0000
3s 1.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3px 1.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3pz 1.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3py 1.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4s 0.3170 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d2+ 1.1221 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d1+ 1.4129 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d0 1.5672 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d1- 1.1815 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d2- 1.7489 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4px 0.1324 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4pz 0.0753 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4py 0.1529 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Total 25.7069 8.4564 8.4692 8.3543 8.8085 8.7777 8.8898 8.7746 6.5834 0.5655 0.7248 0.5921
N-E 1.2931 -0.4564 -0.4692 -0.3543 -0.8085 -0.7777 -0.8898 -0.7746 0.4166 0.4345 0.2752 0.4079
H12 H14 H15 H16
1s 0.5744 0.5692 0.5863 0.5669
2s 0.0000 0.0000 0.0000 0.0000
2px 0.0000 0.0000 0.0000 0.0000
2pz 0.0000 0.0000 0.0000 0.0000
2py 0.0000 0.0000 0.0000 0.0000
3s 0.0000 0.0000 0.0000 0.0000
3px 0.0000 0.0000 0.0000 0.0000
3pz 0.0000 0.0000 0.0000 0.0000
3py 0.0000 0.0000 0.0000 0.0000
4s 0.0000 0.0000 0.0000 0.0000
3d2+ 0.0000 0.0000 0.0000 0.0000
3d1+ 0.0000 0.0000 0.0000 0.0000
3d0 0.0000 0.0000 0.0000 0.0000
3d1- 0.0000 0.0000 0.0000 0.0000
3d2- 0.0000 0.0000 0.0000 0.0000
4px 0.0000 0.0000 0.0000 0.0000
4pz 0.0000 0.0000 0.0000 0.0000
4py 0.0000 0.0000 0.0000 0.0000
Total 0.5744 0.5692 0.5863 0.5669
N-E 0.4256 0.4308 0.4137 0.4331
Total electronic charge= 97.000000
Total charge= -0.000000
--
Expectation values of various properties for root number: 6
-----------------------------------------------------------
++ Molecular properties:
---------------------
Charge (e):
= -0.0000
Dipole Moment (Debye):
Origin of the operator (Ang)= 0.0000 0.0000 0.0000
X= 1.9503E+00 Y= -6.4426E-01 Z= -2.0369E+00 Total= 2.8927E+00
Quadrupole Moment (Debye*Ang):
Origin of the operator (Ang)= -3.3830 10.4489 19.6883
XX= -7.3134E+01 XY= 2.6632E+01 XZ= 8.6044E+00 YY= -7.5324E+01
YZ= -1.4378E+01 ZZ= -4.5191E+01
In traceless form (Debye*Ang)
XX= -1.2876E+01 XY= 3.9948E+01 XZ= 1.2907E+01 YY= -1.6162E+01
YZ= -2.1567E+01 ZZ= 2.9038E+01
--
Mulliken spin population analysis for root number: 6
---------------------------------------------------
++ Molecular charges:
------------------
Mulliken spin population per centre and basis function type
---------------------------------------------------
CO1 O2 O3 O5 O6 O7 O8 O13 N4 H9 H10 H11
1s -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0004 0.0001
2s 0.0000 0.0005 0.0004 0.0000 0.0009 0.0002 0.0004 0.0013 -0.0000 0.0000 0.0000 0.0000
2px -0.0000 0.0005 0.0027 0.0001 0.0018 0.0000 0.0040 0.0014 0.0001 0.0000 0.0000 0.0000
2pz -0.0000 0.0006 0.0001 0.0003 0.0000 0.0005 0.0024 0.0032 0.0001 0.0000 0.0000 0.0000
2py 0.0000 0.0032 0.0010 0.0002 0.0020 0.0007 0.0029 0.0006 0.0001 0.0000 0.0000 0.0000
3s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4s 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d2+ 0.8780 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d1+ 0.5866 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d0 0.4319 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d1- 0.8179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d2- 0.2496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4px 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4pz 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4py 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Total 2.9664 0.0047 0.0042 0.0006 0.0048 0.0015 0.0097 0.0066 0.0004 -0.0000 0.0004 0.0001
H12 H14 H15 H16
1s 0.0001 0.0003 0.0000 0.0002
2s 0.0000 0.0000 0.0000 0.0000
2px 0.0000 0.0000 0.0000 0.0000
2pz 0.0000 0.0000 0.0000 0.0000
2py 0.0000 0.0000 0.0000 0.0000
3s 0.0000 0.0000 0.0000 0.0000
3px 0.0000 0.0000 0.0000 0.0000
3pz 0.0000 0.0000 0.0000 0.0000
3py 0.0000 0.0000 0.0000 0.0000
4s 0.0000 0.0000 0.0000 0.0000
3d2+ 0.0000 0.0000 0.0000 0.0000
3d1+ 0.0000 0.0000 0.0000 0.0000
3d0 0.0000 0.0000 0.0000 0.0000
3d1- 0.0000 0.0000 0.0000 0.0000
3d2- 0.0000 0.0000 0.0000 0.0000
4px 0.0000 0.0000 0.0000 0.0000
4pz 0.0000 0.0000 0.0000 0.0000
4py 0.0000 0.0000 0.0000 0.0000
Total 0.0001 0.0003 0.0000 0.0002
Total electronic spin= 3.000000
--
LoProp population analysis for root number: 6
-----------------------------------------------
++ LoProp analysis:
----------------
Input file to MOLDEN was generated!
++ Static properties:
------------------
LoProp Charges per center
CO1 O2 O3 O5 O6 O7 O8 O13 N4 H9
Nuclear 27.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 1.0000
Electronic -25.5759 -8.5111 -8.5192 -8.3812 -8.5924 -8.5922 -8.9021 -8.5859 -6.4685 -0.6871
Total 1.4241 -0.5111 -0.5192 -0.3812 -0.5924 -0.5922 -0.9021 -0.5859 0.5315 0.3129
H10 H11 H12 H14 H15 H16
Nuclear 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
Electronic -0.8015 -0.6892 -0.6761 -0.6687 -0.6821 -0.6668
Total 0.1985 0.3108 0.3239 0.3313 0.3179 0.3332
--
Natural Bond Order analysis for root number: 6
++ Natural Bond Order analysis
---------------------------
Based on LoProp computed density
-------------------------------------------------------------------------------------
Atom A Atom B Bond Order | Atom A Atom B Bond Order
O2 N4 1.000 | O7 H11 0.997
O3 N4 1.979 | O7 H12 0.996
O5 N4 2.000 | O8 H10 0.997
O6 H9 0.997 | O13 H14 0.995
O6 H16 0.997 | O13 H15 0.996
CO1 O8 0.945 |
-------------------------------------------------------------------------------------
Atom A Atom B Atom C Bond Order
CO1 O2 N4 0.976
-------------------------------------------------------------------------------------
NBO located 35.999 core electrons.
NBO located 29.343 lone pair electrons.
NBO located 27.747 electrons involved in 12 bonds.
NBO located 0.931 non-bonded electrons on atom CO1
NBO located 1.005 non-bonded electrons on atom CO1
The remaining 1.974 electrons are to be considered as diffuse
--
--
Von Neumann Entropy (Root 7) = 1.50094
Mulliken population analysis for root number: 7
-----------------------------------------------
++ Molecular charges:
------------------
Mulliken charges per centre and basis function type
---------------------------------------------------
CO1 O2 O3 O5 O6 O7 O8 O13 N4 H9 H10 H11
1s 2.0000 2.0002 2.0002 2.0003 2.0003 2.0003 2.0003 2.0002 1.9996 0.5653 0.7249 0.5920
2s 2.0000 1.8728 1.8697 1.8647 1.7857 1.7953 1.8426 1.7944 1.3144 0.0000 0.0000 0.0000
2px 2.0000 0.9946 1.8975 1.5043 1.8263 1.3691 1.8252 1.7088 1.0807 0.0000 0.0000 0.0000
2pz 2.0000 1.7953 1.3887 1.4663 1.3713 1.6288 1.6172 1.6422 1.0901 0.0000 0.0000 0.0000
2py 2.0000 1.7942 1.3136 1.5187 1.8280 1.9809 1.6047 1.6337 1.0985 0.0000 0.0000 0.0000
3s 1.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3px 1.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3pz 1.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3py 1.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4s 0.3176 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d2+ 1.0321 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d1+ 1.3177 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d0 1.6639 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d1- 1.1491 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d2- 1.8628 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4px 0.1329 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4pz 0.0750 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4py 0.1529 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Total 25.7008 8.4572 8.4697 8.3543 8.8116 8.7744 8.8900 8.7794 6.5834 0.5653 0.7249 0.5920
N-E 1.2992 -0.4572 -0.4697 -0.3543 -0.8116 -0.7744 -0.8900 -0.7794 0.4166 0.4347 0.2751 0.4080
H12 H14 H15 H16
1s 0.5743 0.5694 0.5861 0.5671
2s 0.0000 0.0000 0.0000 0.0000
2px 0.0000 0.0000 0.0000 0.0000
2pz 0.0000 0.0000 0.0000 0.0000
2py 0.0000 0.0000 0.0000 0.0000
3s 0.0000 0.0000 0.0000 0.0000
3px 0.0000 0.0000 0.0000 0.0000
3pz 0.0000 0.0000 0.0000 0.0000
3py 0.0000 0.0000 0.0000 0.0000
4s 0.0000 0.0000 0.0000 0.0000
3d2+ 0.0000 0.0000 0.0000 0.0000
3d1+ 0.0000 0.0000 0.0000 0.0000
3d0 0.0000 0.0000 0.0000 0.0000
3d1- 0.0000 0.0000 0.0000 0.0000
3d2- 0.0000 0.0000 0.0000 0.0000
4px 0.0000 0.0000 0.0000 0.0000
4pz 0.0000 0.0000 0.0000 0.0000
4py 0.0000 0.0000 0.0000 0.0000
Total 0.5743 0.5694 0.5861 0.5671
N-E 0.4257 0.4306 0.4139 0.4329
Total electronic charge= 97.000000
Total charge= -0.000000
--
Expectation values of various properties for root number: 7
-----------------------------------------------------------
++ Molecular properties:
---------------------
Charge (e):
= -0.0000
Dipole Moment (Debye):
Origin of the operator (Ang)= 0.0000 0.0000 0.0000
X= 1.9756E+00 Y= -6.4850E-01 Z= -2.1260E+00 Total= 2.9738E+00
Quadrupole Moment (Debye*Ang):
Origin of the operator (Ang)= -3.3830 10.4489 19.6883
XX= -7.3134E+01 XY= 2.6588E+01 XZ= 8.4258E+00 YY= -7.5423E+01
YZ= -1.4303E+01 ZZ= -4.5133E+01
In traceless form (Debye*Ang)
XX= -1.2856E+01 XY= 3.9882E+01 XZ= 1.2639E+01 YY= -1.6290E+01
YZ= -2.1454E+01 ZZ= 2.9146E+01
--
Mulliken spin population analysis for root number: 7
---------------------------------------------------
++ Molecular charges:
------------------
Mulliken spin population per centre and basis function type
---------------------------------------------------
CO1 O2 O3 O5 O6 O7 O8 O13 N4 H9 H10 H11
1s -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0001 0.0003 0.0001
2s 0.0000 0.0005 0.0004 0.0000 0.0003 0.0011 0.0001 0.0002 0.0000 0.0000 0.0000 0.0000
2px -0.0000 0.0003 0.0026 0.0001 0.0011 0.0007 0.0041 0.0001 0.0001 0.0000 0.0000 0.0000
2pz -0.0000 0.0005 0.0000 0.0003 0.0001 0.0025 0.0027 0.0009 0.0001 0.0000 0.0000 0.0000
2py 0.0000 0.0026 0.0007 0.0002 0.0003 0.0006 0.0025 0.0006 0.0001 0.0000 0.0000 0.0000
3s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4s 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d2+ 0.9680 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d1+ 0.6817 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d0 0.3352 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d1- 0.8503 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d2- 0.1357 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4px 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4pz 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4py 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Total 2.9725 0.0039 0.0037 0.0006 0.0017 0.0048 0.0095 0.0018 0.0004 0.0001 0.0003 0.0001
H12 H14 H15 H16
1s 0.0001 0.0001 0.0002 0.0000
2s 0.0000 0.0000 0.0000 0.0000
2px 0.0000 0.0000 0.0000 0.0000
2pz 0.0000 0.0000 0.0000 0.0000
2py 0.0000 0.0000 0.0000 0.0000
3s 0.0000 0.0000 0.0000 0.0000
3px 0.0000 0.0000 0.0000 0.0000
3pz 0.0000 0.0000 0.0000 0.0000
3py 0.0000 0.0000 0.0000 0.0000
4s 0.0000 0.0000 0.0000 0.0000
3d2+ 0.0000 0.0000 0.0000 0.0000
3d1+ 0.0000 0.0000 0.0000 0.0000
3d0 0.0000 0.0000 0.0000 0.0000
3d1- 0.0000 0.0000 0.0000 0.0000
3d2- 0.0000 0.0000 0.0000 0.0000
4px 0.0000 0.0000 0.0000 0.0000
4pz 0.0000 0.0000 0.0000 0.0000
4py 0.0000 0.0000 0.0000 0.0000
Total 0.0001 0.0001 0.0002 0.0000
Total electronic spin= 3.000000
--
LoProp population analysis for root number: 7
-----------------------------------------------
++ LoProp analysis:
----------------
Input file to MOLDEN was generated!
++ Static properties:
------------------
LoProp Charges per center
CO1 O2 O3 O5 O6 O7 O8 O13 N4 H9
Nuclear 27.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 1.0000
Electronic -25.5687 -8.5119 -8.5196 -8.3813 -8.5964 -8.5876 -8.9025 -8.5922 -6.4685 -0.6870
Total 1.4313 -0.5119 -0.5196 -0.3813 -0.5964 -0.5876 -0.9025 -0.5922 0.5315 0.3130
H10 H11 H12 H14 H15 H16
Nuclear 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
Electronic -0.8016 -0.6892 -0.6761 -0.6687 -0.6819 -0.6668
Total 0.1984 0.3108 0.3239 0.3313 0.3181 0.3332
--
Natural Bond Order analysis for root number: 7
++ Natural Bond Order analysis
---------------------------
Based on LoProp computed density
-------------------------------------------------------------------------------------
Atom A Atom B Bond Order | Atom A Atom B Bond Order
O2 N4 1.980 | O7 H11 0.996
O3 N4 1.979 | O7 H12 0.995
O5 N4 2.000 | O8 H10 0.997
O6 H9 0.997 | O13 H14 0.996
O6 H16 0.997 | O13 H15 0.996
CO1 O8 0.946 |
-------------------------------------------------------------------------------------
NBO located 37.999 core electrons.
NBO located 27.543 lone pair electrons.
NBO located 27.759 electrons involved in 11 bonds.
The remaining 3.700 electrons are to be considered as diffuse
--
--
Von Neumann Entropy (Root 8) = 1.68527
Mulliken population analysis for root number: 8
-----------------------------------------------
++ Molecular charges:
------------------
Mulliken charges per centre and basis function type
---------------------------------------------------
CO1 O2 O3 O5 O6 O7 O8 O13 N4 H9 H10 H11
1s 2.0000 2.0002 2.0002 2.0003 2.0003 2.0003 2.0003 2.0002 1.9996 0.5654 0.7244 0.5921
2s 2.0000 1.8728 1.8697 1.8647 1.7850 1.7955 1.8409 1.7934 1.3144 0.0000 0.0000 0.0000
2px 2.0000 0.9941 1.8960 1.5043 1.8260 1.3692 1.8193 1.7076 1.0808 0.0000 0.0000 0.0000
2pz 2.0000 1.7945 1.3884 1.4663 1.3713 1.6293 1.6169 1.6406 1.0902 0.0000 0.0000 0.0000
2py 2.0000 1.7932 1.3133 1.5187 1.8263 1.9810 1.5976 1.6339 1.0985 0.0000 0.0000 0.0000
3s 1.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3px 1.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3pz 1.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3py 1.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4s 0.3122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d2+ 1.2738 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d1+ 1.5250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d0 1.5746 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d1- 1.4531 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d2- 1.2321 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4px 0.1317 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4pz 0.0753 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4py 0.1513 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Total 25.7259 8.4548 8.4677 8.3544 8.8090 8.7752 8.8751 8.7758 6.5835 0.5654 0.7244 0.5921
N-E 1.2741 -0.4548 -0.4677 -0.3544 -0.8090 -0.7752 -0.8751 -0.7758 0.4165 0.4346 0.2756 0.4079
H12 H14 H15 H16
1s 0.5743 0.5694 0.5861 0.5671
2s 0.0000 0.0000 0.0000 0.0000
2px 0.0000 0.0000 0.0000 0.0000
2pz 0.0000 0.0000 0.0000 0.0000
2py 0.0000 0.0000 0.0000 0.0000
3s 0.0000 0.0000 0.0000 0.0000
3px 0.0000 0.0000 0.0000 0.0000
3pz 0.0000 0.0000 0.0000 0.0000
3py 0.0000 0.0000 0.0000 0.0000
4s 0.0000 0.0000 0.0000 0.0000
3d2+ 0.0000 0.0000 0.0000 0.0000
3d1+ 0.0000 0.0000 0.0000 0.0000
3d0 0.0000 0.0000 0.0000 0.0000
3d1- 0.0000 0.0000 0.0000 0.0000
3d2- 0.0000 0.0000 0.0000 0.0000
4px 0.0000 0.0000 0.0000 0.0000
4pz 0.0000 0.0000 0.0000 0.0000
4py 0.0000 0.0000 0.0000 0.0000
Total 0.5743 0.5694 0.5861 0.5671
N-E 0.4257 0.4306 0.4139 0.4329
Total electronic charge= 97.000000
Total charge= -0.000000
--
Expectation values of various properties for root number: 8
-----------------------------------------------------------
++ Molecular properties:
---------------------
Charge (e):
= -0.0000
Dipole Moment (Debye):
Origin of the operator (Ang)= 0.0000 0.0000 0.0000
X= 1.9849E+00 Y= -6.8988E-01 Z= -2.0357E+00 Total= 2.9258E+00
Quadrupole Moment (Debye*Ang):
Origin of the operator (Ang)= -3.3830 10.4489 19.6883
XX= -7.2793E+01 XY= 2.6135E+01 XZ= 8.4411E+00 YY= -7.4940E+01
YZ= -1.4212E+01 ZZ= -4.5280E+01
In traceless form (Debye*Ang)
XX= -1.2683E+01 XY= 3.9202E+01 XZ= 1.2662E+01 YY= -1.5903E+01
YZ= -2.1318E+01 ZZ= 2.8587E+01
--
Mulliken spin population analysis for root number: 8
---------------------------------------------------
++ Molecular charges:
------------------
Mulliken spin population per centre and basis function type
---------------------------------------------------
CO1 O2 O3 O5 O6 O7 O8 O13 N4 H9 H10 H11
1s 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0001 0.0007 0.0001
2s 0.0000 0.0005 0.0004 0.0000 0.0010 0.0009 0.0018 0.0012 -0.0000 0.0000 0.0000 0.0000
2px 0.0000 0.0009 0.0041 0.0002 0.0014 0.0005 0.0100 0.0013 0.0001 0.0000 0.0000 0.0000
2pz -0.0000 0.0014 0.0003 0.0002 0.0001 0.0021 0.0030 0.0024 0.0001 0.0000 0.0000 0.0000
2py 0.0000 0.0035 0.0009 0.0002 0.0019 0.0005 0.0096 0.0005 0.0001 0.0000 0.0000 0.0000
3s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4s 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d2+ 0.7263 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d1+ 0.4745 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d0 0.4245 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d1- 0.5463 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d2- 0.7664 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4px 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4pz 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4py 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Total 2.9474 0.0063 0.0057 0.0006 0.0044 0.0039 0.0244 0.0054 0.0003 0.0001 0.0007 0.0001
H12 H14 H15 H16
1s 0.0002 0.0002 0.0002 0.0001
2s 0.0000 0.0000 0.0000 0.0000
2px 0.0000 0.0000 0.0000 0.0000
2pz 0.0000 0.0000 0.0000 0.0000
2py 0.0000 0.0000 0.0000 0.0000
3s 0.0000 0.0000 0.0000 0.0000
3px 0.0000 0.0000 0.0000 0.0000
3pz 0.0000 0.0000 0.0000 0.0000
3py 0.0000 0.0000 0.0000 0.0000
4s 0.0000 0.0000 0.0000 0.0000
3d2+ 0.0000 0.0000 0.0000 0.0000
3d1+ 0.0000 0.0000 0.0000 0.0000
3d0 0.0000 0.0000 0.0000 0.0000
3d1- 0.0000 0.0000 0.0000 0.0000
3d2- 0.0000 0.0000 0.0000 0.0000
4px 0.0000 0.0000 0.0000 0.0000
4pz 0.0000 0.0000 0.0000 0.0000
4py 0.0000 0.0000 0.0000 0.0000
Total 0.0002 0.0002 0.0002 0.0001
Total electronic spin= 3.000000
--
LoProp population analysis for root number: 8
-----------------------------------------------
++ LoProp analysis:
----------------
Input file to MOLDEN was generated!
++ Static properties:
------------------
LoProp Charges per center
CO1 O2 O3 O5 O6 O7 O8 O13 N4 H9
Nuclear 27.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 1.0000
Electronic -25.5974 -8.5098 -8.5179 -8.3813 -8.5927 -8.5888 -8.8852 -8.5871 -6.4686 -0.6870
Total 1.4026 -0.5098 -0.5179 -0.3813 -0.5927 -0.5888 -0.8852 -0.5871 0.5314 0.3130
H10 H11 H12 H14 H15 H16
Nuclear 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
Electronic -0.8014 -0.6892 -0.6760 -0.6687 -0.6820 -0.6668
Total 0.1986 0.3108 0.3240 0.3313 0.3180 0.3332
--
Natural Bond Order analysis for root number: 8
++ Natural Bond Order analysis
---------------------------
Based on LoProp computed density
-------------------------------------------------------------------------------------
Atom A Atom B Bond Order | Atom A Atom B Bond Order
O2 N4 1.980 | O8 H10 0.998
O3 N4 1.979 | O13 H14 0.995
O5 N4 2.000 | O13 H15 0.996
O6 H9 0.997 | CO1 O8 0.949
O6 H16 0.997 | CO1 O2 1.751
O7 H11 0.996 | CO1 O3 1.751
O7 H12 0.995 | CO1 O6 1.751
-------------------------------------------------------------------------------------
NBO located 35.999 core electrons.
NBO located 25.537 lone pair electrons.
NBO located 38.270 electrons involved in 14 bonds.
NBO analysis, and just that ONLY, did not converge to a
proper answer, sorry. Calculation will continue as normal.
--
--
Von Neumann Entropy (Root 9) = 1.64232
Mulliken population analysis for root number: 9
-----------------------------------------------
++ Molecular charges:
------------------
Mulliken charges per centre and basis function type
---------------------------------------------------
CO1 O2 O3 O5 O6 O7 O8 O13 N4 H9 H10 H11
1s 2.0000 2.0002 2.0002 2.0003 2.0003 2.0003 2.0003 2.0002 1.9996 0.5652 0.7249 0.5921
2s 2.0000 1.8729 1.8698 1.8647 1.7849 1.7959 1.8422 1.7928 1.3144 0.0000 0.0000 0.0000
2px 2.0000 0.9946 1.8973 1.5044 1.8259 1.3694 1.8251 1.7071 1.0807 0.0000 0.0000 0.0000
2pz 2.0000 1.7952 1.3886 1.4665 1.3713 1.6300 1.6183 1.6391 1.0902 0.0000 0.0000 0.0000
2py 2.0000 1.7942 1.3135 1.5188 1.8259 1.9811 1.6026 1.6340 1.0985 0.0000 0.0000 0.0000
3s 1.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3px 1.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3pz 1.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3py 1.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4s 0.3162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d2+ 1.3918 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d1+ 1.3380 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d0 1.4043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d1- 1.4489 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d2- 1.4554 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4px 0.1321 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4pz 0.0744 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4py 0.1519 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Total 25.7097 8.4571 8.4694 8.3546 8.8083 8.7766 8.8885 8.7733 6.5835 0.5652 0.7249 0.5921
N-E 1.2903 -0.4571 -0.4694 -0.3546 -0.8083 -0.7766 -0.8885 -0.7733 0.4165 0.4348 0.2751 0.4079
H12 H14 H15 H16
1s 0.5743 0.5693 0.5859 0.5671
2s 0.0000 0.0000 0.0000 0.0000
2px 0.0000 0.0000 0.0000 0.0000
2pz 0.0000 0.0000 0.0000 0.0000
2py 0.0000 0.0000 0.0000 0.0000
3s 0.0000 0.0000 0.0000 0.0000
3px 0.0000 0.0000 0.0000 0.0000
3pz 0.0000 0.0000 0.0000 0.0000
3py 0.0000 0.0000 0.0000 0.0000
4s 0.0000 0.0000 0.0000 0.0000
3d2+ 0.0000 0.0000 0.0000 0.0000
3d1+ 0.0000 0.0000 0.0000 0.0000
3d0 0.0000 0.0000 0.0000 0.0000
3d1- 0.0000 0.0000 0.0000 0.0000
3d2- 0.0000 0.0000 0.0000 0.0000
4px 0.0000 0.0000 0.0000 0.0000
4pz 0.0000 0.0000 0.0000 0.0000
4py 0.0000 0.0000 0.0000 0.0000
Total 0.5743 0.5693 0.5859 0.5671
N-E 0.4257 0.4307 0.4141 0.4329
Total electronic charge= 97.000000
Total charge= -0.000000
--
Expectation values of various properties for root number: 9
-----------------------------------------------------------
++ Molecular properties:
---------------------
Charge (e):
= -0.0000
Dipole Moment (Debye):
Origin of the operator (Ang)= 0.0000 0.0000 0.0000
X= 1.9450E+00 Y= -6.2951E-01 Z= -2.0725E+00 Total= 2.9111E+00
Quadrupole Moment (Debye*Ang):
Origin of the operator (Ang)= -3.3830 10.4489 19.6883
XX= -7.3007E+01 XY= 2.7004E+01 XZ= 8.9164E+00 YY= -7.5504E+01
YZ= -1.4126E+01 ZZ= -4.5080E+01
In traceless form (Debye*Ang)
XX= -1.2715E+01 XY= 4.0507E+01 XZ= 1.3375E+01 YY= -1.6461E+01
YZ= -2.1189E+01 ZZ= 2.9176E+01
--
Mulliken spin population analysis for root number: 9
---------------------------------------------------
++ Molecular charges:
------------------
Mulliken spin population per centre and basis function type
---------------------------------------------------
CO1 O2 O3 O5 O6 O7 O8 O13 N4 H9 H10 H11
1s 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0002 0.0002 0.0001
2s 0.0000 0.0004 0.0004 0.0000 0.0011 0.0005 0.0006 0.0017 0.0000 0.0000 0.0000 0.0000
2px 0.0000 0.0004 0.0027 0.0001 0.0016 0.0003 0.0042 0.0018 0.0001 0.0000 0.0000 0.0000
2pz 0.0000 0.0007 0.0001 0.0001 0.0000 0.0013 0.0017 0.0039 0.0001 0.0000 0.0000 0.0000
2py 0.0000 0.0025 0.0008 0.0001 0.0023 0.0004 0.0046 0.0004 0.0001 0.0000 0.0000 0.0000
3s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4s 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d2+ 0.6082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d1+ 0.6615 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d0 0.5948 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d1- 0.5505 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d2- 0.5431 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4px 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4pz 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4py 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Total 2.9635 0.0040 0.0040 0.0003 0.0050 0.0026 0.0110 0.0079 0.0002 0.0002 0.0002 0.0001
H12 H14 H15 H16
1s 0.0001 0.0002 0.0004 0.0001
2s 0.0000 0.0000 0.0000 0.0000
2px 0.0000 0.0000 0.0000 0.0000
2pz 0.0000 0.0000 0.0000 0.0000
2py 0.0000 0.0000 0.0000 0.0000
3s 0.0000 0.0000 0.0000 0.0000
3px 0.0000 0.0000 0.0000 0.0000
3pz 0.0000 0.0000 0.0000 0.0000
3py 0.0000 0.0000 0.0000 0.0000
4s 0.0000 0.0000 0.0000 0.0000
3d2+ 0.0000 0.0000 0.0000 0.0000
3d1+ 0.0000 0.0000 0.0000 0.0000
3d0 0.0000 0.0000 0.0000 0.0000
3d1- 0.0000 0.0000 0.0000 0.0000
3d2- 0.0000 0.0000 0.0000 0.0000
4px 0.0000 0.0000 0.0000 0.0000
4pz 0.0000 0.0000 0.0000 0.0000
4py 0.0000 0.0000 0.0000 0.0000
Total 0.0001 0.0002 0.0004 0.0001
Total electronic spin= 3.000000
--
LoProp population analysis for root number: 9
-----------------------------------------------
++ LoProp analysis:
----------------
Input file to MOLDEN was generated!
++ Static properties:
------------------
LoProp Charges per center
CO1 O2 O3 O5 O6 O7 O8 O13 N4 H9
Nuclear 27.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 1.0000
Electronic -25.5803 -8.5120 -8.5197 -8.3816 -8.5917 -8.5906 -8.9004 -8.5837 -6.4687 -0.6870
Total 1.4197 -0.5120 -0.5197 -0.3816 -0.5917 -0.5906 -0.9004 -0.5837 0.5313 0.3130
H10 H11 H12 H14 H15 H16
Nuclear 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
Electronic -0.8017 -0.6892 -0.6761 -0.6687 -0.6818 -0.6668
Total 0.1983 0.3108 0.3239 0.3313 0.3182 0.3332
--
Natural Bond Order analysis for root number: 9
++ Natural Bond Order analysis
---------------------------
Based on LoProp computed density
-------------------------------------------------------------------------------------
Atom A Atom B Bond Order | Atom A Atom B Bond Order
O2 N4 1.980 | O7 H11 0.997
O3 N4 1.979 | O7 H12 0.995
O5 N4 2.000 | O8 H10 0.998
O6 H9 0.997 | O13 H14 0.995
O6 H16 0.997 | O13 H15 0.996
CO1 O8 0.945 |
-------------------------------------------------------------------------------------
NBO located 35.999 core electrons.
NBO located 29.199 lone pair electrons.
NBO located 27.754 electrons involved in 11 bonds.
NBO located 0.930 non-bonded electrons on atom CO1
NBO located 1.004 non-bonded electrons on atom CO1
The remaining 2.113 electrons are to be considered as diffuse
--
--
Von Neumann Entropy (Root 10) = 1.62463
Mulliken population analysis for root number: 10
-----------------------------------------------
++ Molecular charges:
------------------
Mulliken charges per centre and basis function type
---------------------------------------------------
CO1 O2 O3 O5 O6 O7 O8 O13 N4 H9 H10 H11
1s 2.0000 2.0002 2.0002 2.0003 2.0003 2.0003 2.0003 2.0002 1.9996 0.5655 0.7248 0.5920
2s 2.0000 1.8731 1.8700 1.8647 1.7849 1.7949 1.8422 1.7936 1.3144 0.0000 0.0000 0.0000
2px 2.0000 0.9946 1.8986 1.5044 1.8258 1.3688 1.8245 1.7077 1.0808 0.0000 0.0000 0.0000
2pz 2.0000 1.7953 1.3885 1.4663 1.3713 1.6277 1.6180 1.6407 1.0902 0.0000 0.0000 0.0000
2py 2.0000 1.7952 1.3137 1.5188 1.8259 1.9808 1.6042 1.6341 1.0986 0.0000 0.0000 0.0000
3s 1.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3px 1.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3pz 1.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3py 1.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4s 0.3155 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d2+ 1.6099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d1+ 1.3122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d0 1.2127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d1- 1.2497 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d2- 1.6513 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4px 0.1320 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4pz 0.0749 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4py 0.1526 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Total 25.7076 8.4584 8.4709 8.3545 8.8083 8.7724 8.8892 8.7764 6.5836 0.5655 0.7248 0.5920
N-E 1.2924 -0.4584 -0.4709 -0.3545 -0.8083 -0.7724 -0.8892 -0.7764 0.4164 0.4345 0.2752 0.4080
H12 H14 H15 H16
1s 0.5742 0.5691 0.5863 0.5669
2s 0.0000 0.0000 0.0000 0.0000
2px 0.0000 0.0000 0.0000 0.0000
2pz 0.0000 0.0000 0.0000 0.0000
2py 0.0000 0.0000 0.0000 0.0000
3s 0.0000 0.0000 0.0000 0.0000
3px 0.0000 0.0000 0.0000 0.0000
3pz 0.0000 0.0000 0.0000 0.0000
3py 0.0000 0.0000 0.0000 0.0000
4s 0.0000 0.0000 0.0000 0.0000
3d2+ 0.0000 0.0000 0.0000 0.0000
3d1+ 0.0000 0.0000 0.0000 0.0000
3d0 0.0000 0.0000 0.0000 0.0000
3d1- 0.0000 0.0000 0.0000 0.0000
3d2- 0.0000 0.0000 0.0000 0.0000
4px 0.0000 0.0000 0.0000 0.0000
4pz 0.0000 0.0000 0.0000 0.0000
4py 0.0000 0.0000 0.0000 0.0000
Total 0.5742 0.5691 0.5863 0.5669
N-E 0.4258 0.4309 0.4137 0.4331
Total electronic charge= 97.000000
Total charge= -0.000000
--
Expectation values of various properties for root number: 10
-----------------------------------------------------------
++ Molecular properties:
---------------------
Charge (e):
= -0.0000
Dipole Moment (Debye):
Origin of the operator (Ang)= 0.0000 0.0000 0.0000
X= 1.9543E+00 Y= -6.3886E-01 Z= -2.0533E+00 Total= 2.9058E+00
Quadrupole Moment (Debye*Ang):
Origin of the operator (Ang)= -3.3830 10.4489 19.6883
XX= -7.3324E+01 XY= 2.6918E+01 XZ= 8.2649E+00 YY= -7.5533E+01
YZ= -1.4730E+01 ZZ= -4.4758E+01
In traceless form (Debye*Ang)
XX= -1.3178E+01 XY= 4.0378E+01 XZ= 1.2397E+01 YY= -1.6492E+01
YZ= -2.2096E+01 ZZ= 2.9670E+01
--
Mulliken spin population analysis for root number: 10
---------------------------------------------------
++ Molecular charges:
------------------
Mulliken spin population per centre and basis function type
---------------------------------------------------
CO1 O2 O3 O5 O6 O7 O8 O13 N4 H9 H10 H11
1s 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0003 0.0002
2s 0.0000 0.0002 0.0002 0.0000 0.0011 0.0015 0.0006 0.0010 0.0000 0.0000 0.0000 0.0000
2px 0.0000 0.0004 0.0015 0.0001 0.0016 0.0009 0.0048 0.0012 0.0000 0.0000 0.0000 0.0000
2pz 0.0000 0.0005 0.0003 0.0003 -0.0000 0.0037 0.0020 0.0023 0.0001 0.0000 0.0000 0.0000
2py 0.0000 0.0015 0.0006 0.0001 0.0023 0.0007 0.0030 0.0002 0.0001 0.0000 0.0000 0.0000
3s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4s 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d2+ 0.3902 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d1+ 0.6873 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d0 0.7864 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d1- 0.7497 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3d2- 0.3472 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4px 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4pz 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4py 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Total 2.9656 0.0027 0.0025 0.0005 0.0050 0.0068 0.0103 0.0048 0.0002 -0.0000 0.0003 0.0002
H12 H14 H15 H16
1s 0.0003 0.0004 0.0001 0.0003
2s 0.0000 0.0000 0.0000 0.0000
2px 0.0000 0.0000 0.0000 0.0000
2pz 0.0000 0.0000 0.0000 0.0000
2py 0.0000 0.0000 0.0000 0.0000
3s 0.0000 0.0000 0.0000 0.0000
3px 0.0000 0.0000 0.0000 0.0000
3pz 0.0000 0.0000 0.0000 0.0000
3py 0.0000 0.0000 0.0000 0.0000
4s 0.0000 0.0000 0.0000 0.0000
3d2+ 0.0000 0.0000 0.0000 0.0000
3d1+ 0.0000 0.0000 0.0000 0.0000
3d0 0.0000 0.0000 0.0000 0.0000
3d1- 0.0000 0.0000 0.0000 0.0000
3d2- 0.0000 0.0000 0.0000 0.0000
4px 0.0000 0.0000 0.0000 0.0000
4pz 0.0000 0.0000 0.0000 0.0000
4py 0.0000 0.0000 0.0000 0.0000
Total 0.0003 0.0004 0.0001 0.0003
Total electronic spin= 3.000000
--
LoProp population analysis for root number: 10
-----------------------------------------------
++ LoProp analysis:
----------------
Input file to MOLDEN was generated!
++ Static properties:
------------------
LoProp Charges per center
CO1 O2 O3 O5 O6 O7 O8 O13 N4 H9
Nuclear 27.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 1.0000
Electronic -25.5777 -8.5138 -8.5214 -8.3814 -8.5919 -8.5847 -8.9013 -8.5882 -6.4686 -0.6871
Total 1.4223 -0.5138 -0.5214 -0.3814 -0.5919 -0.5847 -0.9013 -0.5882 0.5314 0.3129
H10 H11 H12 H14 H15 H16
Nuclear 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
Electronic -0.8016 -0.6891 -0.6760 -0.6685 -0.6820 -0.6667
Total 0.1984 0.3109 0.3240 0.3315 0.3180 0.3333
--
Natural Bond Order analysis for root number: 10
++ Natural Bond Order analysis
---------------------------
Based on LoProp computed density
-------------------------------------------------------------------------------------
Atom A Atom B Bond Order | Atom A Atom B Bond Order
O2 N4 1.980 | O7 H11 0.996
O3 N4 1.979 | O7 H12 0.995
O5 N4 2.000 | O8 H10 0.997
O6 H9 0.997 | O13 H14 0.995
O6 H16 0.996 | O13 H15 0.996
CO1 O8 0.946 |
-------------------------------------------------------------------------------------
NBO located 35.999 core electrons.
NBO located 29.256 lone pair electrons.
NBO located 27.754 electrons involved in 11 bonds.
NBO located 0.928 non-bonded electrons on atom CO1
NBO located 1.007 non-bonded electrons on atom CO1
The remaining 2.056 electrons are to be considered as diffuse
--
--
Input file to MOLDEN was generated!
Input file to MOLDEN was generated!
Input file to MOLDEN was generated!
Input file to MOLDEN was generated!
Input file to MOLDEN was generated!
Input file to MOLDEN was generated!
Input file to MOLDEN was generated!
Input file to MOLDEN was generated!
Input file to MOLDEN was generated!
Input file to MOLDEN was generated!
Input file to MOLDEN was generated!
Average orbitals are written to the RASORB file
Natural orbitals for root 1 are written to the RASORB.1 file
Natural orbitals for root 2 are written to the RASORB.2 file
Natural orbitals for root 3 are written to the RASORB.3 file
Natural orbitals for root 4 are written to the RASORB.4 file
Natural orbitals for root 5 are written to the RASORB.5 file
Natural orbitals for root 6 are written to the RASORB.6 file
Natural orbitals for root 7 are written to the RASORB.7 file
Natural orbitals for root 8 are written to the RASORB.8 file
Natural orbitals for root 9 are written to the RASORB.9 file
Natural orbitals for root 10 are written to the RASORB.10 file
Spin density orbitals for root 1 are written to the SPDORB.1 file
Spin density orbitals for root 2 are written to the SPDORB.2 file
Spin density orbitals for root 3 are written to the SPDORB.3 file
Spin density orbitals for root 4 are written to the SPDORB.4 file
Spin density orbitals for root 5 are written to the SPDORB.5 file
Spin density orbitals for root 6 are written to the SPDORB.6 file
Spin density orbitals for root 7 are written to the SPDORB.7 file
Spin density orbitals for root 8 are written to the SPDORB.8 file
Spin density orbitals for root 9 are written to the SPDORB.9 file
Spin density orbitals for root 10 are written to the SPDORB.10 file
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### WARNING: RunFile label Unique Coordinat ###
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### WARNING: RunFile label Center Index ###
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### WARNING: RunFile label nBas ###
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--- Stop Module: rasscf at Mon Jul 19 19:45:46 2021 /rc=_RC_ALL_IS_WELL_ ---
*** files: co2.LprOrb co2.rasscf.molden co2.rasscf.molden.1 co2.rasscf.molden.2 co2.rasscf.molden.3 co2.rasscf.molden.4 co2.rasscf.molden.5 co2.rasscf.molden.6 co2.rasscf.molden.7
co2.rasscf.molden.8 co2.rasscf.molden.9 co2.rasscf.molden.10 co2.LoProp.molden co2.RasOrb co2.RasOrb.1 co2.RasOrb.2 co2.RasOrb.3 co2.RasOrb.4 co2.RasOrb.5 co2.RasOrb.6
co2.RasOrb.7 co2.RasOrb.8 co2.RasOrb.9 co2.RasOrb.10 co2.rasscf.h5 co2.SpdOrb.1 co2.SpdOrb.2 co2.SpdOrb.3 co2.SpdOrb.4 co2.SpdOrb.5 co2.SpdOrb.6 co2.SpdOrb.7
co2.SpdOrb.8 co2.SpdOrb.9 co2.SpdOrb.10 xmldump
saved to directory /home/niuke/Molecule/CoII_complex
--- Module rasscf spent 10 seconds ---
>>> COPY co2.JobIph JOB001
*** symbolic link created: INPORB -> co2.RasOrb
--- Start Module: rassi at Mon Jul 19 19:45:46 2021 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&RASSI
only a single process is used
available to each process: 1.0 TB of memory, 28 threads
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
********************************************************************************
* *
* General data section *
* *
********************************************************************************
Specific data for JOBIPH file JOB001
-------------------------------------
Header from SEWARD:
cobalt example
Integrals generated by seward 4.2.0 , Mon Jul 19 19:44:46 2021
CASSCF title (first line only):
(No title given)
STATE IRREP: 1
SPIN MULTIPLICITY: 4
ACTIVE ELECTRONS: 7
MAX RAS1 HOLES: 0
MAX RAS3 ELECTRONS: 0
NR OF CONFIG: 10
###############################################################################
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### WARNING: EJOB used when HEFF is available, possible ###
### extra interaction between states is ignored! ###
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The following data are common to all the states:
------------------------------------------------
(note: frozen counts as inactive, deleted as secondary)
Nr of irreps: 1
Total No./Irrep
Irrep 1
a
INACTIVE 45 45
ACTIVE 5 5
SECONDARY 15 15
BASIS 65 65
RAS1 0 0
RAS2 5 5
RAS3 0 0
MATRIX ELEMENTS WILL BE COMPUTED FOR THE FOLLOWING ONE-ELECTRON OPERATORS, UNLESS ZERO BY SYMMETRY.
(Herm=Hermitian, Anti=Antihermitian, Sing=Singlet operator, Trip=Triplet operator)
ANGMOM 1 (ANTISING) ANGMOM 2 (ANTISING) ANGMOM 3 (ANTISING)
AMFI 1 (ANTITRIP) AMFI 2 (ANTITRIP) AMFI 3 (ANTITRIP)
EIGENSTATES OF A SPIN-FREE HAMILTONIAN WILL BE COMPUTED BASED ON:
a Hamiltonian matrix assumed to be diagonal with energies read from the wavefunction file(s).
SO coupling elements will be added.
EIGENSTATES OF SPIN-ORBIT HAMILTONIAN WILL BE COMPUTED
MATRIX ELEMENTS OVER SPIN EIGENSTATES FOR:
ANGMOM 1 (ANTISING) ANGMOM 2 (ANTISING) ANGMOM 3 (ANTISING)
AMFI 1 (ANTITRIP) AMFI 2 (ANTITRIP) AMFI 3 (ANTITRIP)
Nr of states: 10
State: 1 2 3 4 5 6 7 8 9 10
JobIph: 1 1 1 1 1 1 1 1 1 1
Root nr: 1 2 3 4 5 6 7 8 9 10
--- Stop Module: rassi at Mon Jul 19 19:45:46 2021 /rc=-1 ---
*** files: co2.rassi.h5 xmldump
saved to directory /home/niuke/Molecule/CoII_complex
Aborting...
Timing: Wall=90.03 User=136.48 System=53.05Offline
#31 2021-07-20 04:31:40
- liviu.ungur
- Member
- From: Leuven, Belgium + Lund, Sweden
- Registered: 2015-11-18
- Posts: 15
Re: SINGLE_ANISO - How to use?
@dz1824027
I think that the issue is related to the _DMRG_ and _HDF5_ options at compilation. It seems that the RASSI is trying to write or read some data to/from rassi.h5 file, but there is an error in the code there. Please submit a bug report on https://gitlab.com/Molcas/OpenMolcas/-/issues. If you wish me to look into this issue, then send me the full input, output, error message and, if possible, repeat the same calculation using MOLCAS_PRINT=4, at least for the RASSI section. Thanks!
1) Update your OPENMOLCAS installation. The mention version (v19.11-39-gc72dbf0) is too old. The last update on your version was done on Tue Nov 26 18:59:40 2019. You can either just download a newer version from (git clone https://gitlab.com/Molcas/OpenMolcas.git) or just go inside your OpenMolcas source and run (git fetch && git merge origin/master) and re-compile.
This would be my recommended solution.
2) As an alternative -- you may recompile your MOLCAS installation without _DMRG_ option and rerun RASSI/SINGLE_ANISO part.
Last edited by liviu.ungur (2021-07-20 11:19:24)
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#32 2021-07-22 19:50:33
- rishu
- Member
- Registered: 2020-10-03
- Posts: 25
Re: SINGLE_ANISO - How to use?
liviu.ungur wrote:
These are they final RASSCF energies of your calculation. You must see them as well in the following RASSI calculation (in case CASPT2 is not done).
Orbital 41 42 43 44 45 46 47 48 49 50 Energy -0.4310 -0.4223 -0.4127 -0.3581 -0.3531 0.0000 0.0000 0.0000 0.0000 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 1.4000 1.4000 1.4000 1.4000 1.4000 14 CO1 3d2- 0.0009 0.0036 -0.0014 0.0143 -0.0996 -0.0191 -0.3375 0.8179 -0.1762 -0.4235 15 CO1 3d1- -0.0294 0.0025 0.0153 0.0126 -0.0173 0.6915 -0.4813 0.0201 0.5095 0.1822 16 CO1 3d0 -0.0195 -0.0061 0.0003 -0.0038 -0.0633 0.4091 0.1697 0.2468 -0.6203 0.5995 17 CO1 3d1+ 0.0004 -0.0066 -0.0042 -0.0094 0.0207 -0.4199 -0.7778 -0.2212 -0.2691 0.3206 18 CO1 3d2+ 0.0498 -0.0012 0.0061 -0.0540 -0.0285 0.4233 -0.1596 -0.4642 -0.5014 -0.5734Always check the obtained orbitals!!! In this particular case the active orbitals (46-50) are localised on the Co site. You may want to use the Grid_IT and GV.exe program for visualisation of the shape of the molecular orbitals. Consult the corresponding sections in the manual.
Hi
Thanks for a detailed input and output.
My query is regarding the energy ordering of these orbitals.
How to get the energies ordering of the d-orbitals since it shows 0 for the d-orbitals on the Co site.
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#33 2022-02-23 08:38:11
- rishu
- Member
- Registered: 2020-10-03
- Posts: 25
Re: SINGLE_ANISO - How to use?
Can anyone please respond to my previous query?
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#34 2022-08-30 11:36:09
- liujie2022
- Member
- Registered: 2022-08-30
- Posts: 14
Re: SINGLE_ANISO - How to use?
Dear Prof. Liviu Ungur,
You set the keyword 'Properties' to 3 in the &RASSI module.
May I know the meaning of this keyword because I have not found the description in the molcas mannual?
Your reply will be greatly appreciated. Thank you.
Best regards,
Jie Liu
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