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|
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 18.0
OPENMOLCASO
OPE tag o180731-1800-dirty
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 <http://www.gnu.org/licenses/>.
Copyright (C) The OpenMolcas Authors
For the author list and the recommended citation,
consult the file CONTRIBUTORS.md
*************************************************
* pymolcas version py2.03 *
* build bec7faed2211325b758bfb5eeb742a67 *
* (after the EMIL interpreter by V. Veryazov) *
*************************************************
configuration info
------------------
C Compiler ID: GNU
C flags: -std=gnu99 -fopenmp
Fortran Compiler ID: GNU
Fortran flags: -cpp -fno-aggressive-loop-optimizations -fdefault-integer-8 -fopenmp
Definitions: _MOLCAS_;_I8_;_LINUX_;_FDE_
Parallel: OFF (GA=OFF)
-----------------------------------------------------------------------------------------
|
| Project: MoOCl4_sp
| Submitted from: /home/eric/development/cclib_berquist/data/Molcas/basicOpenMolcas18.0
| Scratch area: /tmp/MoOCl4_sp
| Save outputs to: /home/eric/development/cclib_berquist/data/Molcas/basicOpenMolcas18.0
| Molcas: /home/eric/opt/apps/molcas/git-gnu-internal
|
| Scratch area is NOT empty
|
| MOLCAS_DRIVER = /home/eric/opt/apps/molcas/git-gnu-internal/sbin/pymolcas
| MOLCAS_NPROCS = 1
| MOLCAS_SOURCE = /home/eric/opt/apps/molcas/git-gnu-internal
| MOLCAS_STRUCTURE = 0
|
-----------------------------------------------------------------------------------------
++ --------- Input file ---------
>>> EXPORT MOLCAS_PRINT = 3
&GATEWAY
Basis set
O.6-31G*..10s4p1d.3s2p1d.
O 0.000206 -0.000206 1.741504 /Angstrom
End of basis
Basis set
Cl.ECP.Hay-Wadt.3s3p.2s2p.7e-LANL2DZ.
Cl1 1.711727 -1.711727 -0.659846 /Angstrom
Cl2 -1.710992 -1.711738 -0.660079 /Angstrom
Cl3 -1.711004 1.711004 -0.660311 /Angstrom
Cl4 1.711738 1.710992 -0.660079 /Angstrom
End of basis
Basis set
Mo.ECP.Hay-Wadt.5s6p4d.3s3p2d.14e-LANL2DZ.
Mo 0.000325 -0.000325 0.051810 /Angstrom
End of basis
ECPShow
End of input
&SEWARD
&SCF
ksdft = b3lyp
charge = -2
-- ----------------------------------
>>> EXPORT MOLCAS_PRINT = 3
*** symbolic link created: INPORB -> MoOCl4_sp.ScfOrb
--- Start Module: gateway at Wed Aug 8 12:17:31 2018 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&GATEWAY
only a single process is used
available to each process: 2.0 GB of memory, 8 threads
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
Basis Set 1 Label: O.6-31G*..10S4P1D.3S2P1D.
Basis set is read from library:basis_library
Basis Set Reference(s):
P.C. Hariharan and J.A. Pople, Theoret. Chimica Acta 28, 213 (1973).
OXYGEN (10s,4p,1d) -> [3s,2p,1d]
Basis Set 2 Label: CL.ECP.HAY-WADT.3S3P.2S2P.7E-LANL2DZ.
Basis set is read from library:basis_library
Basis Set Reference(s):
Ref: W.R. Wadt and P.J. Hay, J. Chem. Phys. 82 (1985) 284
core [Ne], Valence [3s, 3p]
Basis Set 3 Label: MO.ECP.HAY-WADT.5S6P4D.3S3P2D.14E-LANL2DZ.
Basis set is read from library:basis_library
Basis Set Reference(s):
Ref: P.J. Hay and W.R. Wadt, J. Chem. Phys. 82 (1985) 299
core [Ar,3d], Valence [4s, 4p, 4d, 5s]
Weights used for alignment and distance
mat. size = 6x 1
15.9949146195700003
34.9688526819999979
34.9688526819999979
34.9688526819999979
34.9688526819999979
97.9054048200000011
++ 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: O.6-31G*..10S4P1D.3S2P1D......
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 10 3 X
p 4 2 X
d 1 1 X
Label Cartesian Coordinates / Bohr
O 0.0003892836 -0.0003892836 3.2909656064
Basis set label: CL.ECP.HAY-WADT.3S3P.2S2P.7E-LANL2DZ.....
Electronic valence basis set:
------------------
Associated Effective Charge 7.000000 au
Associated Actual Charge 17.000000 au
Nuclear Model: Point charge
Shell nPrim nBasis Cartesian Spherical Contaminant
s 3 2 X
p 3 2 X
Pseudo Potential specification:
=======================================
Potential nTerms
H 5
s-H 5
p-H 6
Effective Core Potential specification:
=======================================
Label Cartesian Coordinates / Bohr
CL1 3.2346952316 -3.2346952316 -1.2469282250
CL2 -3.2333062828 -3.2347160185 -1.2473685312
CL3 -3.2333289596 3.2333289596 -1.2478069476
CL4 3.2347160185 3.2333062828 -1.2473685312
Basis set label: MO.ECP.HAY-WADT.5S6P4D.3S3P2D.14E-LANL2DZ.....
Electronic valence basis set:
------------------
Associated Effective Charge 14.000000 au
Associated Actual Charge 42.000000 au
Nuclear Model: Point charge
Shell nPrim nBasis Cartesian Spherical Contaminant
s 5 3 X
p 6 3 X
d 4 2 X
Pseudo Potential specification:
=======================================
Potential nTerms
H 5
s-H 3
p-H 4
d-H 5
Effective Core Potential specification:
=======================================
Label Cartesian Coordinates / Bohr
MO 0.0006141610 -0.0006141610 0.0979067106
--
++ Molecular structure info:
-------------------------
************************************************
**** Cartesian Coordinates / Bohr, Angstrom ****
************************************************
Center Label x y z x y z
1 O 0.000389 -0.000389 3.290966 0.000206 -0.000206 1.741504
2 CL1 3.234695 -3.234695 -1.246928 1.711727 -1.711727 -0.659846
3 CL2 -3.233306 -3.234716 -1.247369 -1.710992 -1.711738 -0.660079
4 CL3 -3.233329 3.233329 -1.247807 -1.711004 1.711004 -0.660311
5 CL4 3.234716 3.233306 -1.247369 1.711738 1.710992 -0.660079
6 MO 0.000614 -0.000614 0.097907 0.000325 -0.000325 0.051810
***************************************
* InterNuclear Distances / Bohr *
***************************************
1 O 2 CL1 3 CL2 4 CL3 5 CL4 6 MO
1 O 0.000000
2 CL1 6.443132 0.000000
3 CL2 6.443146 6.468002 0.000000
4 CL3 6.443161 9.147168 6.468045 0.000000
5 CL4 6.443146 6.468002 9.147165 6.468045 0.000000
6 MO 3.193059 4.767299 4.767329 4.767360 4.767329 0.000000
*******************************************
* InterNuclear Distances / Angstrom *
*******************************************
1 O 2 CL1 3 CL2 4 CL3 5 CL4 6 MO
1 O 0.000000
2 CL1 3.409559 0.000000
3 CL2 3.409566 3.422719 0.000000
4 CL3 3.409574 4.840473 3.422742 0.000000
5 CL4 3.409566 3.422719 4.840471 3.422742 0.000000
6 MO 1.689694 2.522746 2.522762 2.522778 2.522762 0.000000
--
++ Rigid rotor info:
-----------------
Total mass (a) : 253.77573
Center of mass
X Y Z
0.00064 -0.00064 -0.44233
Reference system based on center of mass
Coordinates and Masses of Atoms, in au and A
X Y Z Mass
-0.00025 0.00025 3.73329 15.99491
3.23405 -3.23405 -0.80460 34.96885
-3.23395 -3.23407 -0.80504 34.96885
-3.23397 3.23397 -0.80548 34.96885
3.23407 3.23395 -0.80504 34.96885
-0.00003 0.00003 0.54023 97.90540
The Moment of Inertia Tensor / au
X Y Z
X 0.3290E+07
Y 0.7819E+00 0.3290E+07
Z -0.1403E+03 0.1403E+03 0.5334E+07
The Principal Axes and Moments of Inertia (au)
Eigenvalues : 0.5334E+07 0.3290E+07 0.3290E+07
X' Y' Z'
Eigenvectors:
X -0.6866E-04 0.7071E+00 0.7071E+00
Y 0.6866E-04 0.7071E+00-0.7071E+00
Z 0.1000E+01 0.2706E-18 0.9710E-04
The Rotational Constants
(cm-1) (GHz)
0.021 0.617
0.033 1.000
0.033 1.000
*******************************************
* *
* R I G I D - R O T O R A N A L Y S I S *
* *
*******************************************
j(Max): 5
Rotor Type: Linear Rotor
Asymmetry parameter: 1.000
Prolate = -1
Oblate = 1
Rotational energies / cm-1
E(J= 0,kappa= 0) = 0.000
E(J= 1,kappa=-1) = 0.054
E(J= 1,kappa= 0) = 0.054
E(J= 1,kappa= 1) = 0.067
E(J= 2,kappa=-2) = 0.149
E(J= 2,kappa=-1) = 0.149
E(J= 2,kappa= 0) = 0.187
E(J= 2,kappa= 1) = 0.187
E(J= 2,kappa= 2) = 0.200
E(J= 3,kappa=-3) = 0.285
E(J= 3,kappa=-2) = 0.285
E(J= 3,kappa=-1) = 0.349
E(J= 3,kappa= 0) = 0.349
E(J= 3,kappa= 1) = 0.387
E(J= 3,kappa= 2) = 0.387
E(J= 3,kappa= 3) = 0.400
E(J= 4,kappa=-4) = 0.463
E(J= 4,kappa=-3) = 0.463
E(J= 4,kappa=-2) = 0.552
E(J= 4,kappa=-1) = 0.552
E(J= 4,kappa= 0) = 0.616
E(J= 4,kappa= 1) = 0.616
E(J= 4,kappa= 2) = 0.654
E(J= 4,kappa= 3) = 0.654
E(J= 4,kappa= 4) = 0.667
E(J= 5,kappa=-5) = 0.681
E(J= 5,kappa=-4) = 0.681
E(J= 5,kappa=-3) = 0.796
E(J= 5,kappa=-2) = 0.796
E(J= 5,kappa=-1) = 0.886
E(J= 5,kappa= 0) = 0.886
E(J= 5,kappa= 1) = 0.949
E(J= 5,kappa= 2) = 0.949
E(J= 5,kappa= 3) = 0.988
E(J= 5,kappa= 4) = 0.988
E(J= 5,kappa= 5) = 1.001
--
++ Primitive basis info:
---------------------
*****************************************************
******** Primitive Basis Functions (Valence) ********
*****************************************************
Basis set:O.6-31G*..10S4P1D.3S2P1D......
Type
s
No. Exponent Contraction Coefficients
1 0.548467170D+04 0.001831 0.000000 0.000000
2 0.825234950D+03 0.013950 0.000000 0.000000
3 0.188046960D+03 0.068445 0.000000 0.000000
4 0.529645000D+02 0.232714 0.000000 0.000000
5 0.168975700D+02 0.470193 0.000000 0.000000
6 0.155396160D+02 0.000000 -0.110778 0.000000
7 0.579963530D+01 0.358521 0.000000 0.000000
8 0.359993360D+01 0.000000 -0.148026 0.000000
9 0.101376180D+01 0.000000 1.130767 0.000000
10 0.270005800D+00 0.000000 0.000000 1.000000
Type
p
No. Exponent Contraction Coefficients
11 0.155396160D+02 0.070874 0.000000
12 0.359993360D+01 0.339753 0.000000
13 0.101376180D+01 0.727159 0.000000
14 0.270005800D+00 0.000000 1.000000
Type
d
No. Exponent Contraction Coefficients
15 0.800000000D+00 1.000000
Basis set:CL.ECP.HAY-WADT.3S3P.2S2P.7E-LANL2DZ.....
Type
s
No. Exponent Contraction Coefficients
16 0.223100000D+01 -0.490059 0.000000
17 0.472000000D+00 1.254268 0.000000
18 0.163100000D+00 0.000000 1.000000
Type
p
No. Exponent Contraction Coefficients
19 0.629600000D+01 -0.063564 0.000000
20 0.633300000D+00 1.014136 0.000000
21 0.181900000D+00 0.000000 1.000000
Basis set:MO.ECP.HAY-WADT.5S6P4D.3S3P2D.14E-LANL2DZ.....
Type
s
No. Exponent Contraction Coefficients
40 0.236100000D+01 -0.912176 0.813926 0.000000
41 0.130900000D+01 1.147745 -1.136008 0.000000
42 0.450000000D+00 0.609711 -1.161159 0.000000
43 0.168100000D+00 0.000000 1.006479 0.000000
44 0.423000000D-01 0.000000 0.000000 1.000000
Type
p
No. Exponent Contraction Coefficients
45 0.489500000D+01 -0.090826 0.000000 0.000000
46 0.104400000D+01 0.704290 0.000000 0.000000
47 0.499500000D+00 0.000000 -0.108194 0.000000
48 0.387700000D+00 0.397318 0.000000 0.000000
49 0.780000000D-01 0.000000 1.036809 0.000000
50 0.247000000D-01 0.000000 0.000000 1.000000
Type
d
No. Exponent Contraction Coefficients
51 0.299300000D+01 0.052706 0.000000
52 0.106300000D+01 0.500391 0.000000
53 0.372100000D+00 0.579402 0.000000
54 0.117800000D+00 0.000000 1.000000
Number of primitives 119
Number of basis functions 69
*************************************************
******** Primitive Basis Functions (ECP) ********
*************************************************
Basis set:CL.ECP.HAY-WADT.3S3P.2S2P.7E-LANL2DZ.....
Pseudo Potential
H Potential
n Exponent Coefficient
1 94.8130000000 -10.0000000000
2 165.6440000000 66.2729170000
2 30.8317000000 -28.9685950000
2 10.5841000000 -12.8663370000
2 3.7704000000 -1.7102170000
s-H Potential
n Exponent Coefficient
0 128.8391000000 3.0000000000
1 120.3786000000 12.8528510000
2 63.5622000000 275.6723980000
2 18.0695000000 115.6777120000
2 3.8142000000 35.0606090000
p-H Potential
n Exponent Coefficient
0 216.5263000000 5.0000000000
1 46.5723000000 7.4794860000
2 147.4685000000 613.0320000000
2 48.9869000000 280.8006850000
2 13.2096000000 107.8788240000
2 3.1831000000 15.3439560000
Basis set:CL.ECP.HAY-WADT.3S3P.2S2P.7E-LANL2DZ.....
Basis set:MO.ECP.HAY-WADT.5S6P4D.3S3P2D.14E-LANL2DZ.....
Pseudo Potential
H Potential
n Exponent Coefficient
0 537.9667810000 -0.0469492000
1 147.8982940000 -20.2080080000
2 45.7358898000-106.2116300000
2 13.2911467000 -41.8107370000
2 4.7059961000 -4.2054103000
s-H Potential
n Exponent Coefficient
0 110.2991760000 2.8063717000
1 23.2014645000 44.5162012000
2 5.3530131000 82.7785227000
p-H Potential
n Exponent Coefficient
0 63.2901397000 4.9420876000
1 23.3315302000 25.8604976000
2 24.6759423000 132.4708740000
2 4.6493040000 57.3149794000
d-H Potential
n Exponent Coefficient
0 104.4839980000 3.0054591000
1 66.2307245000 26.3637851000
2 39.1283176000 183.3849200000
2 13.1164437000 98.4453068000
2 3.6280263000 22.4901377000
Basis set:MO.ECP.HAY-WADT.5S6P4D.3S3P2D.14E-LANL2DZ.....
--
++ SO/AO info:
-----------
**************************************************
********** Petite list Basis Functions ***********
**************************************************
Basis functions generated by E
Basis Label Type Center
1 O 1s 1
2 O 1s 1
3 O 1s 1
4 O 2px 1
5 O 2px 1
6 O 2py 1
7 O 2py 1
8 O 2pz 1
9 O 2pz 1
10 O d200 1
11 O d110 1
12 O d101 1
13 O d020 1
14 O d011 1
15 O d002 1
16 CL1 1s 2
17 CL1 1s 2
18 CL1 2px 2
19 CL1 2px 2
20 CL1 2py 2
21 CL1 2py 2
22 CL1 2pz 2
23 CL1 2pz 2
24 CL2 1s 3
25 CL2 1s 3
26 CL2 2px 3
27 CL2 2px 3
28 CL2 2py 3
29 CL2 2py 3
30 CL2 2pz 3
31 CL2 2pz 3
32 CL3 1s 4
33 CL3 1s 4
34 CL3 2px 4
35 CL3 2px 4
36 CL3 2py 4
37 CL3 2py 4
38 CL3 2pz 4
39 CL3 2pz 4
40 CL4 1s 5
41 CL4 1s 5
42 CL4 2px 5
43 CL4 2px 5
44 CL4 2py 5
45 CL4 2py 5
46 CL4 2pz 5
47 CL4 2pz 5
48 MO 1s 6
49 MO 1s 6
50 MO 1s 6
51 MO 2px 6
52 MO 2px 6
53 MO 2px 6
54 MO 2py 6
55 MO 2py 6
56 MO 2py 6
57 MO 2pz 6
58 MO 2pz 6
59 MO 2pz 6
60 MO 3d2- 6
61 MO 3d2- 6
62 MO 3d1- 6
63 MO 3d1- 6
64 MO 3d0 6
65 MO 3d0 6
66 MO 3d1+ 6
67 MO 3d1+ 6
68 MO 3d2+ 6
69 MO 3d2+ 6
Basis set specifications :
Symmetry species a
Basis functions 69
--
Nuclear Potential Energy 193.08466369 au
--- Stop Module: gateway at Wed Aug 8 12:17:31 2018 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/eric/development/cclib_berquist/data/Molcas/basicOpenMolcas18.0
*** symbolic link created: INPORB -> MoOCl4_sp.ScfOrb
--- Start Module: seward at Wed Aug 8 12:17:31 2018 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&SEWARD
only a single process is used
available to each process: 2.0 GB of memory, 8 threads
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
Weights used for alignment and distance
mat. size = 6x 1
15.9949146195700003
34.9688526819999979
34.9688526819999979
34.9688526819999979
34.9688526819999979
97.9054048200000011
SEWARD will generate:
Multipole Moment integrals up to order 2
Kinetic Energy integrals
Nuclear Attraction integrals (point charge)
One-Electron Hamiltonian integrals modified with ECP contributions
Velocity integrals
Pseudo Potential integrals
Two-Electron Repulsion integrals
Integrals are discarded if absolute value <: 0.10E-13
Integral cutoff threshold is set to <: 0.10E-15
++ SO/AO info:
-----------
**************************************************
********** Petite list Basis Functions ***********
**************************************************
Basis functions generated by E
Basis Label Type Center
1 O 1s 1
2 O 1s 1
3 O 1s 1
4 O 2px 1
5 O 2px 1
6 O 2py 1
7 O 2py 1
8 O 2pz 1
9 O 2pz 1
10 O d200 1
11 O d110 1
12 O d101 1
13 O d020 1
14 O d011 1
15 O d002 1
16 CL1 1s 2
17 CL1 1s 2
18 CL1 2px 2
19 CL1 2px 2
20 CL1 2py 2
21 CL1 2py 2
22 CL1 2pz 2
23 CL1 2pz 2
24 CL2 1s 3
25 CL2 1s 3
26 CL2 2px 3
27 CL2 2px 3
28 CL2 2py 3
29 CL2 2py 3
30 CL2 2pz 3
31 CL2 2pz 3
32 CL3 1s 4
33 CL3 1s 4
34 CL3 2px 4
35 CL3 2px 4
36 CL3 2py 4
37 CL3 2py 4
38 CL3 2pz 4
39 CL3 2pz 4
40 CL4 1s 5
41 CL4 1s 5
42 CL4 2px 5
43 CL4 2px 5
44 CL4 2py 5
45 CL4 2py 5
46 CL4 2pz 5
47 CL4 2pz 5
48 MO 1s 6
49 MO 1s 6
50 MO 1s 6
51 MO 2px 6
52 MO 2px 6
53 MO 2px 6
54 MO 2py 6
55 MO 2py 6
56 MO 2py 6
57 MO 2pz 6
58 MO 2pz 6
59 MO 2pz 6
60 MO 3d2- 6
61 MO 3d2- 6
62 MO 3d1- 6
63 MO 3d1- 6
64 MO 3d0 6
65 MO 3d0 6
66 MO 3d1+ 6
67 MO 3d1+ 6
68 MO 3d2+ 6
69 MO 3d2+ 6
Basis set specifications :
Symmetry species a
Basis functions 69
--
Nuclear Potential Energy 193.08466369 au
Basis set specifications :
Symmetry species a
Basis functions 69
SEWARD will use a sorting area of 8192 Words(Real*8) in the first phase (= 1 bins).
SEWARD will use a sorting area of 5832225 Words(Real*8) in the second phase.
Integrals are written in MOLCAS2 format
Total Number of integrals = 5832225
Number of nonzero integrals passed to packing routine = 6532894
Packing accuracy = 0.1000E-13
Highest disk address written 95300
Diagonal and subdiagonal, symmetry allowed 2-el integral blocks are stored on Disk
Failed to generate input file to MOLDEN
No mixing allowed of spherical and cartesian d, f, g-functions
++ I/O STATISTICS
I. General I/O information
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
Unit Name Flsize Write/Read MBytes Write/Read
(MBytes) Calls In/Out Time, sec.
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
1 RUNFILE 13.06 . 1344/ 7633 . 22.3/ 81.2 . 0/ 0
2 NQGRID 1.95 . 2/ 0 . 0.0/ 0.0 . 0/ 0
3 ONEINT 1.83 . 54/ 63 . 39.7/ 28.6 . 0/ 0
4 ORDINT 47.78 . 6319/ 372 . 139.6/ 93.0 . 0/ 0
5 TEMP01 23.25 . 6129/ 186 . 46.5/ 23.2 . 0/ 0
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
* TOTAL 87.88 . 13848/ 8254 . 247.9/ 226.1 . 0/ 0
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
II. I/O Access Patterns
- - - - - - - - - - - - - - - - - - - -
Unit Name % of random
Write/Read calls
- - - - - - - - - - - - - - - - - - - -
1 RUNFILE 28.6/ 10.3
2 NQGRID 50.0/ 0.0
3 ONEINT 94.4/ 39.7
4 ORDINT 3.0/ 50.3
5 TEMP01 3.0/ 100.0
- - - - - - - - - - - - - - - - - - - -
--
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
--- Stop Module: seward at Wed Aug 8 12:17:33 2018 /rc=_RC_ALL_IS_WELL_ ---
*** files: MoOCl4_sp.GssOrb MoOCl4_sp.guessorb.h5 xmldump
saved to directory /home/eric/development/cclib_berquist/data/Molcas/basicOpenMolcas18.0
--- Module seward spent 1 second ---
*** symbolic link created: INPORB -> MoOCl4_sp.ScfOrb
--- Start Module: scf at Wed Aug 8 12:17:33 2018 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&SCF
only a single process is used
available to each process: 2.0 GB of memory, 8 threads
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
###############################################################################
###############################################################################
### ###
### ###
### Minimized-density-differences option turned off! ###
### ###
### ###
###############################################################################
###############################################################################
++ Input section:
--------------
Header of the integral files:
Integrals generated by seward 4.2.0 , Wed Aug 8 12:17:31 2018
Cartesian coordinates in Angstrom:
-----------------------------------------------------
No. Label X Y Z
-----------------------------------------------------
1 O 0.00020600 -0.00020600 1.74150400
2 CL1 1.71172700 -1.71172700 -0.65984600
3 CL2 -1.71099200 -1.71173800 -0.66007900
4 CL3 -1.71100400 1.71100400 -0.66031100
5 CL4 1.71173800 1.71099200 -0.66007900
6 MO 0.00032500 -0.00032500 0.05181000
-----------------------------------------------------
Nuclear repulsion energy = 193.08466369
--
++ Orbital specifications:
-----------------------
Symmetry species 1
a
Frozen orbitals 0
Occupied orbitals 26
Secondary orbitals 43
Deleted orbitals 0
Total number of orbitals 69
Number of basis functions 69
--
Molecular charge -2.000
Numerical integration parameters
======================================
Radial quadrature type: MHL
Size of radial grid: 75
Lebedev angular grid: 29
Angular grid prunned with the crowding factor: 3.00E+00
and fading factor: 6.00E+00
Screening threshold for integral computation: 1.00E-11
Screening threshold for density computation: 1.00E-18
Radial quadrature accuracy: 1.00E-25
Maximum batch size: 128
AO values are recomputed each iteration
The same grid will be used for all iterations.
++ Optimization specifications:
----------------------------
SCF Algorithm: Conventional
D(i)-D(i-1) density differences are used
Number of density matrices in core 5
Maximum number of NDDO SCF iterations 400
Maximum number of HF SCF iterations 400
Threshold for SCF energy change 0.10E-08
Threshold for density matrix 0.10E-03
Threshold for Fock matrix 0.15E-03
Threshold for linear dependence 0.10E-08
Threshold at which DIIS is turned on 0.15E+00
Threshold at which QNR/C2DIIS is turned on 0.75E-01
Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04
DIIS extrapolation of the SCF procedure
All orbitals punched on: SCFORB
--
Input vectors read from INPORB
Orbital file label: * RKS-DFT orbitals / B3LYP
++ Convergence information
B3LYP iterations: Energy and convergence statistics
Iter Tot. B3LYP One-elec. Two-elec. Energy Max Dij or Max Fij DNorm TNorm AccCon Time
Energy Energy Energy Change Delta Norm in Sec.
1 -194.805971609 -753.306447919 365.415812618 0.00E+00 0.60E+00* 0.17E+01* 0.15E+02 0.16E+03 None 1.
2 -195.379492030 -697.142382231 308.678226508 -0.57E+00* 0.49E+00* 0.52E+00* 0.16E+02 0.14E+03 EDIIS 1.
3 -192.248015320 -785.950885165 400.618206153 0.31E+01* 0.44E+00* 0.15E+00* 0.10E+02 0.17E+03 EDIIS 1.
4 -197.966659022 -743.933840516 352.882517801 -0.57E+01* 0.26E+00* 0.21E+00* 0.67E+01 0.15E+03 EDIIS 1.
5 -201.540908865 -744.217706291 349.592133733 -0.36E+01* 0.52E+00* 0.13E+00* 0.53E+01 0.16E+03 EDIIS 1.
6 -202.244257264 -747.072978911 351.744057953 -0.70E+00* 0.43E+00* 0.12E+00* 0.39E+01 0.15E+03 EDIIS 1.
7 -202.629424221 -739.502340953 343.788253040 -0.39E+00* 0.30E+00* 0.78E-01* 0.23E+01 0.15E+03 EDIIS 1.
8 -202.560057573 -748.370503709 352.725782443 0.69E-01* 0.18E+00* 0.51E-01* 0.15E+01 0.16E+03 EDIIS 1.
9 -202.752668611 -744.302442539 348.465110235 -0.19E+00* 0.21E+00* 0.56E-01* 0.68E+00 0.15E+03 EDIIS 1.
10 -202.723436632 -743.021833340 347.213733015 0.29E-01* 0.33E-01* 0.22E-01* 0.63E+00 0.15E+03 EDIIS 1.
11 -202.809795600 -743.767342251 347.872882958 -0.86E-01* 0.32E-01* 0.25E-02* 0.92E-01 0.15E+03 c2DIIS 1.
12 -202.810539038 -743.545352462 347.650149730 -0.74E-03* 0.53E-01* 0.88E-02* 0.10E+00 0.15E+03 QNRc2DIIS 1.
13 -202.807197687 -744.193460570 348.301599191 0.33E-02* 0.37E-01* 0.24E-01* 0.19E+00 0.15E+03 QNRc2DIIS 1.
14 -202.810842757 -743.889829962 347.994323512 -0.36E-02* 0.11E-01* 0.52E-02* 0.12E+00 0.15E+03 QNRc2DIIS 1.
15 -202.811159836 -743.755817226 347.859993696 -0.32E-03* 0.60E-03* 0.26E-03* 0.38E-01 0.15E+03 QNRc2DIIS 1.
16 -202.811160722 -743.764661832 347.868837417 -0.89E-06* 0.32E-03* 0.81E-04 0.22E-02 0.15E+03 QNRc2DIIS 1.
17 -202.811160790 -743.768022579 347.872198096 -0.68E-07* 0.77E-04* 0.27E-04 0.12E-02 0.15E+03 QNRc2DIIS 1.
18 -202.811160799 -743.766692779 347.870868287 -0.93E-08* 0.15E-04 0.48E-05 0.31E-03 0.15E+03 QNRc2DIIS 1.
19 -202.811160800 -743.766836007 347.871011515 -0.43E-09 0.16E-05 0.42E-06 0.63E-04 0.15E+03 QNRc2DIIS 1.
Convergence after 19 Macro Iterations
--
*****************************************************************************************************************************
* *
* SCF/KS-DFT Program, Final results *
* *
* *
* *
* Final Results *
* *
*****************************************************************************************************************************
:: Total KS-DFT energy -202.8111607997
One-electron energy -743.7668360073
Two-electron energy 347.8710115146
Nuclear repulsion energy 193.0846636930
Kinetic energy (interpolated) 119.7242888681
Virial theorem 1.6939850946
Total spin, S(S+1) 0.0000000000
Total spin, S 0.0000000000
Max non-diagonal density matrix element 0.0000011148
Max non-diagonal Fock matrix element 0.0000002425
Integrated DFT Energy -23.2298810092
Integrated number of electrons 52.00001354
Integrated |grad| 117.3945738
Total number of prunned grid points 62494
Number of grid points per SO-integral 52580.5
All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed
++ Molecular orbitals:
-------------------
Title: RKS-DFT orbitals
Molecular orbitals for symmetry species 1: a
Orbital 1 2 3 4 5 6 7 8 9 10
Energy -18.8939 -2.2230 -1.2888 -1.2256 -1.2256 -0.6230 -0.4486 -0.4374 -0.4374 -0.4351
Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
1 O 1s 0.9927 -0.0053 -0.0342 0.0000 -0.0000 0.2275 0.0050 0.0000 -0.0000 -0.0000
2 O 1s 0.0256 0.0148 0.0786 -0.0000 0.0000 -0.5021 -0.0164 0.0000 0.0000 0.0000
3 O 1s 0.0129 -0.0098 0.0273 -0.0000 0.0000 -0.5672 0.0093 -0.0000 -0.0000 -0.0000
4 O 2px 0.0000 0.0000 0.0000 -0.0081 -0.0081 -0.0000 -0.0000 -0.0021 -0.0021 -0.0000
5 O 2px 0.0000 -0.0000 0.0000 -0.0036 -0.0036 -0.0000 -0.0000 -0.0004 -0.0004 -0.0000
6 O 2py -0.0000 -0.0000 -0.0000 0.0081 -0.0081 0.0000 0.0000 -0.0021 0.0021 0.0000
7 O 2py -0.0000 0.0000 -0.0000 0.0036 -0.0036 0.0000 0.0000 -0.0004 0.0004 0.0000
8 O 2pz -0.0005 -0.0124 -0.0582 -0.0000 0.0000 0.0571 0.0000 -0.0000 -0.0000 -0.0000
9 O 2pz -0.0003 0.0049 -0.0051 -0.0000 0.0000 0.0441 -0.0001 0.0000 -0.0000 0.0000
10 O d200 -0.0047 0.0012 0.0006 -0.0000 -0.0000 0.0051 -0.0006 -0.0000 0.0000 0.0000
11 O d110 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0004
12 O d101 0.0000 -0.0000 -0.0000 0.0022 0.0022 0.0000 0.0000 0.0001 0.0001 0.0000
13 O d020 -0.0047 0.0012 0.0006 -0.0000 0.0000 0.0051 -0.0006 0.0000 0.0000 0.0000
14 O d011 -0.0000 0.0000 0.0000 -0.0022 0.0022 -0.0000 -0.0000 0.0001 -0.0001 -0.0000
15 O d002 -0.0047 0.0016 0.0088 0.0000 -0.0000 -0.0093 -0.0012 0.0000 0.0000 0.0000
16 CL1 1s 0.0000 0.0007 -0.0024 -0.0089 0.0000 -0.0049 0.2914 -0.0000 0.4211 -0.2990
17 CL1 1s -0.0004 0.0031 -0.0010 -0.0048 0.0000 0.0014 0.1941 -0.0000 0.2872 -0.2053
18 CL1 2px -0.0000 -0.0005 0.0018 0.0055 -0.0004 0.0016 -0.0139 0.0043 -0.0140 0.0101
19 CL1 2px 0.0002 -0.0020 0.0004 0.0018 -0.0009 -0.0031 -0.0030 -0.0025 -0.0031 0.0009
20 CL1 2py 0.0000 0.0005 -0.0018 -0.0055 -0.0004 -0.0016 0.0139 0.0043 0.0140 -0.0101
21 CL1 2py -0.0002 0.0020 -0.0004 -0.0018 -0.0009 0.0031 0.0030 -0.0025 0.0031 -0.0009
22 CL1 2pz -0.0000 0.0003 0.0001 -0.0025 0.0000 0.0000 0.0050 -0.0000 0.0046 -0.0061
23 CL1 2pz 0.0001 0.0004 0.0006 -0.0014 0.0000 0.0026 0.0014 -0.0000 0.0035 0.0017
24 CL2 1s 0.0000 0.0007 -0.0024 0.0000 0.0089 -0.0049 0.2914 -0.4210 -0.0002 0.2992
25 CL2 1s -0.0004 0.0031 -0.0010 0.0000 0.0048 0.0014 0.1941 -0.2871 -0.0001 0.2055
26 CL2 2px 0.0000 0.0005 -0.0018 -0.0004 0.0055 -0.0016 0.0139 -0.0140 0.0043 0.0101
27 CL2 2px -0.0002 0.0020 -0.0004 -0.0009 0.0018 0.0031 0.0030 -0.0031 -0.0025 0.0009
28 CL2 2py 0.0000 0.0005 -0.0018 0.0004 0.0055 -0.0016 0.0139 -0.0140 -0.0043 0.0101
29 CL2 2py -0.0002 0.0020 -0.0004 0.0009 0.0018 0.0031 0.0030 -0.0031 0.0025 0.0009
30 CL2 2pz -0.0000 0.0003 0.0001 0.0000 0.0025 0.0000 0.0050 -0.0046 -0.0000 0.0061
31 CL2 2pz 0.0001 0.0004 0.0006 0.0000 0.0014 0.0026 0.0014 -0.0035 0.0000 -0.0017
32 CL3 1s 0.0000 0.0007 -0.0024 0.0089 -0.0000 -0.0049 0.2913 0.0000 -0.4208 -0.2995
33 CL3 1s -0.0004 0.0031 -0.0010 0.0048 -0.0000 0.0014 0.1940 0.0000 -0.2870 -0.2056
34 CL3 2px 0.0000 0.0005 -0.0018 0.0055 -0.0004 -0.0016 0.0139 0.0043 -0.0139 -0.0101
35 CL3 2px -0.0002 0.0020 -0.0004 0.0018 -0.0009 0.0031 0.0030 -0.0025 -0.0031 -0.0009
36 CL3 2py -0.0000 -0.0005 0.0018 -0.0055 -0.0004 0.0016 -0.0139 0.0043 0.0139 0.0101
37 CL3 2py 0.0002 -0.0020 0.0004 -0.0018 -0.0009 -0.0031 -0.0030 -0.0025 0.0031 0.0009
38 CL3 2pz -0.0000 0.0003 0.0001 0.0025 -0.0000 0.0000 0.0050 0.0000 -0.0046 -0.0062
39 CL3 2pz 0.0001 0.0004 0.0006 0.0014 -0.0000 0.0026 0.0014 0.0000 -0.0035 0.0017
40 CL4 1s 0.0000 0.0007 -0.0024 -0.0000 -0.0089 -0.0049 0.2914 0.4210 -0.0002 0.2992
41 CL4 1s -0.0004 0.0031 -0.0010 -0.0000 -0.0048 0.0014 0.1941 0.2871 -0.0001 0.2055
42 CL4 2px -0.0000 -0.0005 0.0018 -0.0004 0.0055 0.0016 -0.0139 -0.0140 0.0043 -0.0101
43 CL4 2px 0.0002 -0.0020 0.0004 -0.0009 0.0018 -0.0031 -0.0030 -0.0031 -0.0025 -0.0009
44 CL4 2py -0.0000 -0.0005 0.0018 0.0004 0.0055 0.0016 -0.0139 -0.0140 -0.0043 -0.0101
45 CL4 2py 0.0002 -0.0020 0.0004 0.0009 0.0018 -0.0031 -0.0030 -0.0031 0.0025 -0.0009
46 CL4 2pz -0.0000 0.0003 0.0001 -0.0000 -0.0025 0.0000 0.0050 0.0046 -0.0000 0.0061
47 CL4 2pz 0.0001 0.0004 0.0006 -0.0000 -0.0014 0.0026 0.0014 0.0035 0.0000 -0.0017
48 MO 1s -0.0010 0.9916 -0.0225 0.0000 -0.0000 0.0700 -0.0153 0.0000 0.0000 0.0000
49 MO 1s -0.0006 -0.0103 0.0049 -0.0000 0.0000 -0.0676 0.0582 0.0000 -0.0000 -0.0000
50 MO 1s -0.0006 -0.0016 -0.0009 -0.0000 0.0000 0.0065 0.0489 0.0000 -0.0000 -0.0000
51 MO 2px 0.0000 -0.0000 -0.0001 -0.7065 -0.7027 -0.0000 -0.0000 -0.0572 -0.0572 -0.0000
52 MO 2px 0.0000 -0.0000 -0.0000 -0.0003 -0.0003 -0.0000 0.0000 0.0337 0.0337 0.0000
53 MO 2px -0.0000 0.0000 0.0000 -0.0004 -0.0004 0.0000 -0.0000 0.0028 0.0028 0.0000
54 MO 2py -0.0000 0.0000 0.0001 0.7027 -0.7065 0.0000 0.0000 -0.0572 0.0572 0.0000
55 MO 2py -0.0000 0.0000 0.0000 0.0003 -0.0003 0.0000 -0.0000 0.0337 -0.0337 -0.0000
56 MO 2py 0.0000 -0.0000 -0.0000 0.0004 -0.0004 -0.0000 0.0000 0.0028 -0.0028 -0.0000
57 MO 2pz -0.0003 0.0121 0.9688 -0.0001 0.0000 0.2850 0.0389 0.0000 -0.0000 -0.0000
58 MO 2pz -0.0025 0.0078 0.0021 0.0000 -0.0000 0.0266 -0.0377 -0.0000 0.0000 0.0000
59 MO 2pz 0.0002 -0.0022 0.0003 -0.0000 0.0000 -0.0137 0.0038 0.0000 -0.0000 -0.0000
60 MO 3d2- -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0670
61 MO 3d2- 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0403
62 MO 3d1- 0.0000 0.0000 0.0000 0.0004 -0.0004 -0.0000 -0.0000 -0.0215 0.0215 0.0000
63 MO 3d1- -0.0000 0.0000 -0.0000 -0.0012 0.0012 0.0000 -0.0000 -0.0142 0.0142 0.0000
64 MO 3d0 0.0003 0.0161 0.0172 0.0000 -0.0000 -0.1291 -0.0378 0.0000 -0.0000 0.0000
65 MO 3d0 -0.0015 0.0021 -0.0005 0.0000 -0.0000 0.0219 -0.0268 -0.0000 0.0000 0.0000
66 MO 3d1+ -0.0000 -0.0000 -0.0000 -0.0004 -0.0004 0.0000 0.0000 -0.0215 -0.0215 -0.0000
67 MO 3d1+ 0.0000 -0.0000 0.0000 0.0012 0.0012 -0.0000 0.0000 -0.0142 -0.0142 -0.0000
68 MO 3d2+ -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
69 MO 3d2+ 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000
Orbital 11 12 13 14 15 16 17 18 19 20
Energy -0.1065 -0.0856 -0.0856 -0.0456 -0.0321 -0.0231 -0.0162 -0.0162 0.0003 0.0167
Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
1 O 1s 0.0380 0.0000 0.0000 -0.0073 -0.0000 -0.0000 -0.0000 0.0000 0.0065 -0.0000
2 O 1s -0.0793 -0.0000 -0.0000 0.0346 0.0000 -0.0000 -0.0000 -0.0000 -0.0201 0.0000
3 O 1s -0.1524 -0.0000 -0.0000 -0.0190 -0.0000 0.0000 0.0000 0.0000 -0.0049 0.0000
4 O 2px 0.0000 0.3700 0.3699 -0.0000 -0.0000 0.0000 -0.1114 -0.1114 -0.0000 0.0997
5 O 2px 0.0000 0.2459 0.2458 -0.0000 -0.0000 0.0000 -0.0851 -0.0851 0.0000 0.0821
6 O 2py -0.0000 0.3699 -0.3700 0.0000 0.0000 0.0000 -0.1114 0.1114 0.0000 0.0997
7 O 2py -0.0000 0.2458 -0.2459 0.0000 0.0000 0.0000 -0.0851 0.0851 -0.0000 0.0821
8 O 2pz -0.5549 0.0000 0.0000 0.0938 0.0000 -0.0000 0.0000 -0.0000 -0.1257 -0.0000
9 O 2pz -0.3386 0.0000 0.0000 0.0848 0.0000 -0.0000 0.0000 -0.0000 -0.1116 0.0000
10 O d200 -0.0020 0.0000 0.0000 0.0034 0.0000 0.0013 -0.0000 -0.0000 -0.0005 0.0000
11 O d110 -0.0000 -0.0000 -0.0000 -0.0000 0.0036 -0.0000 -0.0000 0.0000 0.0000 0.0000
12 O d101 -0.0000 -0.0210 -0.0210 0.0000 0.0000 -0.0000 0.0047 0.0047 0.0000 -0.0049
13 O d020 -0.0020 -0.0000 0.0000 0.0034 0.0000 -0.0013 0.0000 -0.0000 -0.0005 -0.0000
14 O d011 0.0000 -0.0210 0.0210 -0.0000 -0.0000 -0.0000 0.0047 -0.0047 -0.0000 -0.0049
15 O d002 0.0206 -0.0000 -0.0000 0.0007 0.0000 -0.0000 -0.0000 0.0000 0.0028 -0.0000
16 CL1 1s 0.0086 0.0000 0.0123 0.0507 0.0305 -0.0000 -0.0000 0.0388 0.0027 0.0000
17 CL1 1s 0.0056 0.0000 0.0059 0.0659 0.0495 -0.0000 -0.0000 0.0711 0.0026 0.0000
18 CL1 2px 0.0122 -0.0085 0.0485 0.1521 0.1425 0.1516 -0.0988 0.2092 0.0437 0.0432
19 CL1 2px 0.0140 -0.0128 0.0451 0.1693 0.1525 0.1650 -0.1013 0.2241 0.0543 0.0478
20 CL1 2py -0.0122 -0.0085 -0.0485 -0.1521 -0.1425 0.1516 -0.0988 -0.2092 -0.0437 0.0432
21 CL1 2py -0.0140 -0.0128 -0.0451 -0.1693 -0.1525 0.1650 -0.1013 -0.2241 -0.0543 0.0478
22 CL1 2pz -0.0339 0.0000 0.0460 -0.0503 -0.0968 0.0000 0.0000 -0.0427 0.2282 0.0000
23 CL1 2pz -0.0272 0.0000 0.0445 -0.0595 -0.1002 0.0000 0.0000 -0.0435 0.2492 0.0000
24 CL2 1s 0.0086 -0.0123 0.0000 0.0507 -0.0305 0.0000 -0.0388 -0.0000 0.0027 0.0015
25 CL2 1s 0.0056 -0.0059 0.0000 0.0659 -0.0495 0.0000 -0.0711 0.0000 0.0026 0.0120
26 CL2 2px -0.0122 0.0486 -0.0085 -0.1521 0.1425 -0.1516 0.2091 -0.0988 -0.0438 0.0006
27 CL2 2px -0.0140 0.0451 -0.0128 -0.1693 0.1525 -0.1650 0.2240 -0.1013 -0.0543 0.0081
28 CL2 2py -0.0122 0.0485 0.0085 -0.1521 0.1425 0.1516 0.2092 0.0988 -0.0437 0.0007
29 CL2 2py -0.0140 0.0451 0.0128 -0.1693 0.1525 0.1650 0.2241 0.1013 -0.0543 0.0082
30 CL2 2pz -0.0339 -0.0460 0.0000 -0.0503 0.0968 -0.0000 0.0427 -0.0000 0.2282 0.3463
31 CL2 2pz -0.0272 -0.0445 0.0000 -0.0595 0.1002 -0.0000 0.0436 -0.0000 0.2491 0.3997
32 CL3 1s 0.0086 -0.0000 -0.0123 0.0507 0.0305 -0.0000 0.0000 -0.0388 0.0027 -0.0000
33 CL3 1s 0.0056 -0.0000 -0.0059 0.0659 0.0495 -0.0000 0.0000 -0.0711 0.0026 -0.0000
34 CL3 2px -0.0122 -0.0085 0.0485 -0.1521 -0.1425 -0.1516 -0.0988 0.2092 -0.0438 0.0432
35 CL3 2px -0.0140 -0.0128 0.0451 -0.1693 -0.1525 -0.1650 -0.1014 0.2241 -0.0543 0.0478
36 CL3 2py 0.0122 -0.0085 -0.0485 0.1521 0.1425 -0.1516 -0.0988 -0.2092 0.0438 0.0432
37 CL3 2py 0.0140 -0.0128 -0.0451 0.1693 0.1525 -0.1650 -0.1014 -0.2241 0.0543 0.0478
38 CL3 2pz -0.0339 -0.0000 -0.0460 -0.0504 -0.0968 0.0000 -0.0000 0.0427 0.2281 -0.0000
39 CL3 2pz -0.0272 -0.0000 -0.0445 -0.0595 -0.1002 0.0000 -0.0000 0.0436 0.2491 -0.0000
40 CL4 1s 0.0086 0.0123 -0.0000 0.0507 -0.0305 -0.0000 0.0388 0.0000 0.0027 -0.0015
41 CL4 1s 0.0056 0.0059 0.0000 0.0659 -0.0495 -0.0000 0.0711 0.0000 0.0026 -0.0120
42 CL4 2px 0.0122 0.0485 -0.0085 0.1521 -0.1425 0.1516 0.2092 -0.0988 0.0437 0.0007
43 CL4 2px 0.0140 0.0451 -0.0128 0.1693 -0.1525 0.1650 0.2241 -0.1013 0.0543 0.0082
44 CL4 2py 0.0122 0.0486 0.0085 0.1521 -0.1425 -0.1516 0.2091 0.0988 0.0438 0.0006
45 CL4 2py 0.0140 0.0451 0.0128 0.1693 -0.1525 -0.1650 0.2240 0.1014 0.0543 0.0081
46 CL4 2pz -0.0339 0.0460 -0.0000 -0.0503 0.0968 0.0000 -0.0427 -0.0000 0.2282 -0.3463
47 CL4 2pz -0.0272 0.0445 -0.0000 -0.0595 0.1002 0.0000 -0.0436 -0.0000 0.2491 -0.3997
48 MO 1s -0.0280 -0.0000 0.0000 0.0172 0.0000 -0.0000 -0.0000 -0.0000 -0.0080 0.0000
49 MO 1s 0.0866 -0.0000 -0.0000 -0.1906 -0.0000 -0.0000 -0.0000 0.0000 0.0369 0.0000
50 MO 1s -0.0414 -0.0000 -0.0000 -0.1031 -0.0000 -0.0000 0.0000 0.0000 -0.0056 0.0000
51 MO 2px 0.0000 -0.0443 -0.0443 0.0000 0.0000 -0.0000 0.1154 0.1154 0.0000 0.0179
52 MO 2px 0.0000 0.0340 0.0340 -0.0000 -0.0000 0.0000 -0.1225 -0.1225 -0.0000 -0.0040
53 MO 2px 0.0000 0.0208 0.0208 0.0000 0.0000 -0.0000 0.0374 0.0374 -0.0000 0.0138
54 MO 2py -0.0000 -0.0443 0.0443 -0.0000 -0.0000 -0.0000 0.1154 -0.1154 -0.0000 0.0179
55 MO 2py -0.0000 0.0340 -0.0340 0.0000 0.0000 0.0000 -0.1225 0.1225 0.0000 -0.0040
56 MO 2py -0.0000 0.0208 -0.0208 -0.0000 -0.0000 -0.0000 0.0374 -0.0374 0.0000 0.0138
57 MO 2pz -0.1584 -0.0000 -0.0000 -0.0195 -0.0000 -0.0000 -0.0000 0.0000 -0.1097 0.0000
58 MO 2pz -0.0695 0.0000 0.0000 0.0797 0.0000 -0.0000 -0.0000 -0.0000 0.0611 -0.0000
59 MO 2pz -0.0366 0.0000 0.0000 -0.0263 -0.0000 0.0000 0.0000 0.0000 0.0797 -0.0000
60 MO 3d2- -0.0000 0.0000 0.0000 -0.0000 0.3630 -0.0000 -0.0000 -0.0000 -0.0000 0.0000
61 MO 3d2- -0.0000 0.0000 0.0000 -0.0000 0.0905 -0.0000 -0.0000 -0.0000 0.0000 0.0000
62 MO 3d1- 0.0001 0.2691 -0.2691 0.0000 0.0000 0.0000 0.0621 -0.0621 -0.0000 0.0099
63 MO 3d1- 0.0000 0.0691 -0.0691 0.0000 0.0000 0.0000 0.0252 -0.0252 -0.0000 -0.0343
64 MO 3d0 0.4469 0.0000 0.0001 0.0900 0.0000 0.0000 -0.0000 0.0000 -0.0198 0.0000
65 MO 3d0 0.0142 0.0000 0.0000 0.0275 0.0000 -0.0000 -0.0000 0.0000 -0.0702 -0.0000
66 MO 3d1+ -0.0001 0.2691 0.2691 -0.0000 -0.0000 0.0000 0.0621 0.0621 0.0000 0.0099
67 MO 3d1+ -0.0000 0.0691 0.0691 -0.0000 -0.0000 0.0000 0.0252 0.0252 0.0000 -0.0343
68 MO 3d2+ 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.3180 0.0000 0.0000 -0.0000 -0.0000
69 MO 3d2+ -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.1210 0.0000 0.0000 -0.0000 0.0000
Orbital 21 22 23 24 25 26 27 28 29 30
Energy 0.0167 0.0254 0.0288 0.0288 0.0470 0.1189 0.2349 0.2349 0.2617 0.2642
Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000
1 O 1s -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0258 -0.0000
2 O 1s 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0716 0.0000
3 O 1s 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0961 0.0000
4 O 2px -0.0997 -0.0000 0.0536 0.0536 -0.0000 -0.0000 -0.2273 -0.2271 -0.0000 -0.0000
5 O 2px -0.0821 -0.0000 0.0444 0.0444 -0.0000 -0.0000 -0.2228 -0.2226 -0.0000 -0.0000
6 O 2py 0.0997 0.0000 -0.0536 0.0536 -0.0000 -0.0000 0.2271 -0.2273 0.0000 0.0000
7 O 2py 0.0821 0.0000 -0.0444 0.0444 -0.0000 -0.0000 0.2226 -0.2228 0.0000 0.0000
8 O 2pz -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.1165 0.0000
9 O 2pz -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.1226 0.0000
10 O d200 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0040 0.0000 0.0000 -0.0015 -0.0000
11 O d110 0.0000 0.0011 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0086
12 O d101 0.0049 0.0000 -0.0022 -0.0022 0.0000 0.0000 -0.0062 -0.0062 -0.0000 -0.0000
13 O d020 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0040 0.0000 -0.0000 -0.0015 -0.0000
14 O d011 -0.0049 -0.0000 0.0022 -0.0022 0.0000 0.0000 0.0062 -0.0062 0.0000 0.0000
15 O d002 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0010 0.0000
16 CL1 1s 0.0015 0.0049 0.0182 -0.0000 -0.0000 0.0000 0.0511 -0.0000 0.0266 0.0636
17 CL1 1s 0.0120 0.0144 0.0288 -0.0000 -0.0000 0.0000 0.1368 -0.0001 0.0516 0.1499
18 CL1 2px -0.0007 -0.0796 -0.1099 -0.2302 -0.1920 -0.0857 -0.0658 0.0180 -0.0190 -0.0894
19 CL1 2px -0.0081 -0.1006 -0.1207 -0.2599 -0.2129 -0.1273 -0.1055 0.0475 -0.0020 -0.1758
20 CL1 2py 0.0007 0.0796 0.1099 -0.2302 -0.1920 -0.0857 0.0658 0.0179 0.0190 0.0894
21 CL1 2py 0.0081 0.1006 0.1207 -0.2599 -0.2129 -0.1273 0.1055 0.0474 0.0020 0.1758
22 CL1 2pz 0.3463 -0.2334 -0.0494 0.0000 -0.0000 0.0000 -0.0454 0.0000 -0.0010 0.0598
23 CL1 2pz 0.3997 -0.2639 -0.0546 0.0000 -0.0000 0.0000 -0.0630 0.0000 -0.0214 0.1167
24 CL2 1s 0.0000 -0.0049 0.0000 -0.0182 0.0000 -0.0000 -0.0000 -0.0511 0.0266 -0.0636
25 CL2 1s 0.0000 -0.0144 0.0000 -0.0288 0.0000 -0.0000 -0.0000 -0.1368 0.0516 -0.1499
26 CL2 2px -0.0432 -0.0796 -0.2301 -0.1100 -0.1920 0.0857 0.0179 -0.0658 0.0190 -0.0894
27 CL2 2px -0.0478 -0.1007 -0.2599 -0.1207 -0.2129 0.1273 0.0474 -0.1055 0.0020 -0.1758
28 CL2 2py 0.0432 -0.0795 0.2302 -0.1099 0.1920 -0.0857 -0.0180 -0.0658 0.0190 -0.0894
29 CL2 2py 0.0479 -0.1006 0.2599 -0.1207 0.2129 -0.1273 -0.0475 -0.1055 0.0020 -0.1758
30 CL2 2pz -0.0000 0.2334 -0.0000 0.0494 -0.0000 0.0000 0.0000 0.0454 -0.0010 -0.0598
31 CL2 2pz -0.0001 0.2639 -0.0001 0.0546 -0.0000 0.0000 0.0000 0.0630 -0.0214 -0.1167
32 CL3 1s -0.0015 0.0049 -0.0182 0.0000 0.0000 0.0000 -0.0511 0.0000 0.0266 0.0636
33 CL3 1s -0.0120 0.0144 -0.0288 0.0000 -0.0000 0.0000 -0.1368 0.0001 0.0516 0.1499
34 CL3 2px -0.0006 0.0796 -0.1100 -0.2302 0.1921 0.0857 -0.0658 0.0180 0.0190 0.0894
35 CL3 2px -0.0081 0.1006 -0.1207 -0.2599 0.2130 0.1273 -0.1055 0.0475 0.0020 0.1758
36 CL3 2py 0.0006 -0.0796 0.1100 -0.2302 0.1921 0.0857 0.0658 0.0179 -0.0190 -0.0894
37 CL3 2py 0.0081 -0.1006 0.1207 -0.2599 0.2130 0.1273 0.1055 0.0474 -0.0020 -0.1758
38 CL3 2pz -0.3463 -0.2335 0.0495 -0.0000 -0.0000 0.0000 0.0454 -0.0000 -0.0010 0.0598
39 CL3 2pz -0.3997 -0.2640 0.0546 -0.0000 -0.0000 0.0000 0.0630 -0.0000 -0.0214 0.1167
40 CL4 1s 0.0000 -0.0049 0.0000 0.0182 -0.0000 0.0000 0.0000 0.0511 0.0266 -0.0636
41 CL4 1s 0.0000 -0.0144 0.0000 0.0288 -0.0000 0.0000 0.0001 0.1368 0.0516 -0.1499
42 CL4 2px -0.0432 0.0795 -0.2302 -0.1099 0.1920 -0.0857 0.0179 -0.0658 -0.0190 0.0894
43 CL4 2px -0.0479 0.1006 -0.2599 -0.1207 0.2129 -0.1273 0.0474 -0.1055 -0.0020 0.1758
44 CL4 2py 0.0432 0.0796 0.2301 -0.1100 -0.1920 0.0857 -0.0180 -0.0658 -0.0190 0.0894
45 CL4 2py 0.0478 0.1007 0.2599 -0.1207 -0.2129 0.1273 -0.0475 -0.1055 -0.0020 0.1758
46 CL4 2pz -0.0000 0.2334 -0.0000 -0.0494 0.0000 -0.0000 -0.0000 -0.0454 -0.0010 -0.0598
47 CL4 2pz -0.0001 0.2639 -0.0001 -0.0546 0.0000 -0.0000 -0.0000 -0.0630 -0.0214 -0.1167
48 MO 1s 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0080 0.0000
49 MO 1s -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0624 -0.0000
50 MO 1s -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0130 -0.0000
51 MO 2px -0.0179 -0.0000 -0.0245 -0.0245 0.0000 -0.0000 0.0083 0.0083 -0.0000 -0.0000
52 MO 2px 0.0040 0.0000 0.0228 0.0228 -0.0000 0.0000 0.0105 0.0105 0.0001 0.0000
53 MO 2px -0.0138 -0.0000 -0.0861 -0.0861 0.0000 -0.0000 -0.2118 -0.2117 -0.0001 -0.0000
54 MO 2py 0.0179 0.0000 0.0245 -0.0245 0.0000 -0.0000 -0.0083 0.0083 0.0000 0.0000
55 MO 2py -0.0040 -0.0000 -0.0228 0.0228 -0.0000 0.0000 -0.0105 0.0105 -0.0001 -0.0000
56 MO 2py 0.0138 0.0000 0.0861 -0.0861 0.0000 -0.0000 0.2117 -0.2118 0.0001 0.0000
57 MO 2pz 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.1277 -0.0000
58 MO 2pz -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.6738 0.0000
59 MO 2pz -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 1.1899 -0.0000
60 MO 3d2- 0.0000 -0.0242 0.0000 -0.0000 0.0000 0.0000 0.0001 -0.0000 0.0000 0.8549
61 MO 3d2- 0.0000 0.0386 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.3765
62 MO 3d1- 0.0099 0.0000 0.0236 -0.0236 0.0000 0.0001 -0.5829 0.5833 0.0000 0.0000
63 MO 3d1- -0.0343 -0.0000 0.0055 -0.0055 -0.0000 0.0000 -0.1728 0.1729 0.0000 0.0000
64 MO 3d0 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0001 -0.0000 0.4166 0.0000
65 MO 3d0 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.1134 0.0000
66 MO 3d1+ -0.0099 -0.0000 -0.0236 -0.0236 0.0000 0.0001 0.5833 0.5829 -0.0000 -0.0000
67 MO 3d1+ 0.0343 0.0000 -0.0055 -0.0055 -0.0000 0.0000 0.1729 0.1728 -0.0000 -0.0000
68 MO 3d2+ 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.8276 -0.0000 -0.0001 -0.0000 -0.0000
69 MO 3d2+ -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.2429 -0.0000 -0.0000 -0.0000 -0.0000
Orbital 31 32 33 34 35 36 37 38 39 40
Energy 0.2771 0.2778 0.2778 0.3364 0.4929 0.5240 0.5240 0.6792 0.6886 0.6886
Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1 O 1s 0.0115 -0.0000 -0.0000 0.0571 0.0874 0.0000 0.0000 -0.0000 -0.0000 0.0000
2 O 1s 0.0273 -0.0000 0.0000 -0.0504 -0.0601 -0.0000 -0.0000 -0.0000 0.0000 -0.0000
3 O 1s -0.2852 0.0000 0.0000 -0.6836 -1.3020 -0.0000 -0.0001 0.0000 0.0000 -0.0000
4 O 2px -0.0000 -0.0917 0.0917 0.0000 -0.0000 -0.1473 0.1474 -0.0000 0.0571 0.0571
5 O 2px -0.0000 -0.0653 0.0653 -0.0000 -0.0000 -0.1861 0.1863 -0.0000 0.1958 0.1957
6 O 2py 0.0000 -0.0917 -0.0917 -0.0000 0.0000 -0.1474 -0.1473 -0.0000 -0.0571 0.0571
7 O 2py 0.0000 -0.0653 -0.0653 0.0000 0.0000 -0.1863 -0.1861 -0.0000 -0.1957 0.1958
8 O 2pz 0.2708 -0.0000 0.0000 0.0161 0.0808 0.0000 0.0000 0.0000 0.0000 -0.0000
9 O 2pz 0.3437 -0.0000 0.0000 0.1500 0.3139 0.0000 0.0000 0.0000 0.0000 -0.0000
10 O d200 0.0068 -0.0000 -0.0000 0.0259 0.0366 -0.0000 0.0000 0.0105 0.0000 0.0000
11 O d110 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000
12 O d101 -0.0000 0.0002 -0.0002 0.0000 0.0000 0.0030 -0.0030 0.0000 -0.0252 -0.0252
13 O d020 0.0068 0.0000 -0.0000 0.0259 0.0366 0.0000 0.0000 -0.0105 0.0000 -0.0000
14 O d011 0.0000 0.0002 0.0002 -0.0000 -0.0000 0.0030 0.0030 0.0000 0.0252 -0.0252
15 O d002 0.0081 -0.0000 -0.0000 0.0082 0.0283 0.0000 0.0000 -0.0000 -0.0000 0.0000
16 CL1 1s 0.0073 -0.0000 0.0680 -0.1141 0.0453 0.0000 0.1414 0.0000 -0.1198 0.0000
17 CL1 1s 0.0203 -0.0000 0.1775 -0.2746 0.1863 0.0002 0.5378 0.0000 -0.5767 0.0000
18 CL1 2px -0.0118 -0.0472 0.0431 0.0537 -0.0549 -0.0466 -0.0640 -0.0783 0.0090 -0.0484
19 CL1 2px -0.0431 -0.0749 0.1469 0.1583 -0.1637 -0.1294 -0.3438 -0.1711 0.3809 -0.1177
20 CL1 2py 0.0118 -0.0472 -0.0431 -0.0537 0.0549 -0.0466 0.0640 -0.0783 -0.0090 -0.0484
21 CL1 2py 0.0431 -0.0749 -0.1469 -0.1583 0.1637 -0.1291 0.3438 -0.1711 -0.3809 -0.1176
22 CL1 2pz 0.1113 -0.0000 0.0246 -0.0157 -0.0435 0.0000 0.0754 -0.0000 0.1642 -0.0000
23 CL1 2pz 0.1917 -0.0000 0.0025 -0.0432 -0.0643 0.0001 0.2108 0.0000 0.0444 -0.0000
24 CL2 1s 0.0073 0.0680 0.0000 -0.1141 0.0453 0.1414 -0.0000 -0.0000 0.0000 0.1198
25 CL2 1s 0.0203 0.1775 0.0000 -0.2746 0.1863 0.5378 -0.0002 -0.0000 0.0000 0.5767
26 CL2 2px 0.0118 -0.0431 0.0472 -0.0537 0.0549 0.0640 0.0466 0.0783 -0.0484 0.0091
27 CL2 2px 0.0430 -0.1469 0.0749 -0.1583 0.1637 0.3438 0.1291 0.1711 -0.1176 0.3809
28 CL2 2py 0.0118 -0.0431 -0.0472 -0.0537 0.0549 0.0640 -0.0466 -0.0783 0.0484 0.0090
29 CL2 2py 0.0431 -0.1469 -0.0749 -0.1583 0.1637 0.3437 -0.1294 -0.1711 0.1177 0.3809
30 CL2 2pz 0.1113 0.0246 0.0000 -0.0157 -0.0435 0.0754 -0.0000 0.0000 -0.0000 -0.1642
31 CL2 2pz 0.1917 0.0025 0.0000 -0.0432 -0.0643 0.2108 -0.0001 0.0000 -0.0000 -0.0443
32 CL3 1s 0.0073 0.0000 -0.0680 -0.1141 0.0453 -0.0000 -0.1414 0.0000 0.1198 -0.0000
33 CL3 1s 0.0203 0.0000 -0.1775 -0.2746 0.1863 -0.0002 -0.5378 0.0000 0.5766 -0.0000
34 CL3 2px 0.0118 -0.0472 0.0431 -0.0537 0.0549 -0.0466 -0.0640 0.0783 0.0091 -0.0484
35 CL3 2px 0.0430 -0.0750 0.1469 -0.1583 0.1637 -0.1294 -0.3437 0.1711 0.3809 -0.1176
36 CL3 2py -0.0118 -0.0472 -0.0431 0.0537 -0.0549 -0.0466 0.0640 0.0783 -0.0091 -0.0484
37 CL3 2py -0.0430 -0.0749 -0.1469 0.1583 -0.1637 -0.1291 0.3438 0.1711 -0.3809 -0.1176
38 CL3 2pz 0.1113 0.0000 -0.0246 -0.0157 -0.0435 -0.0000 -0.0754 0.0000 -0.1642 0.0000
39 CL3 2pz 0.1917 0.0000 -0.0024 -0.0432 -0.0643 -0.0001 -0.2109 0.0000 -0.0443 0.0000
40 CL4 1s 0.0073 -0.0680 -0.0000 -0.1141 0.0453 -0.1414 0.0000 0.0000 -0.0000 -0.1198
41 CL4 1s 0.0203 -0.1775 -0.0000 -0.2746 0.1863 -0.5378 0.0002 0.0000 -0.0000 -0.5767
42 CL4 2px -0.0118 -0.0431 0.0472 0.0537 -0.0549 0.0640 0.0466 -0.0783 -0.0484 0.0090
43 CL4 2px -0.0431 -0.1469 0.0749 0.1583 -0.1637 0.3438 0.1291 -0.1711 -0.1176 0.3809
44 CL4 2py -0.0118 -0.0431 -0.0472 0.0537 -0.0549 0.0640 -0.0466 0.0783 0.0484 0.0091
45 CL4 2py -0.0430 -0.1469 -0.0750 0.1583 -0.1637 0.3437 -0.1294 0.1711 0.1177 0.3809
46 CL4 2pz 0.1113 -0.0246 0.0000 -0.0157 -0.0435 -0.0754 0.0000 -0.0000 0.0000 0.1642
47 CL4 2pz 0.1917 -0.0025 0.0000 -0.0432 -0.0643 -0.2108 0.0001 -0.0000 -0.0000 0.0443
48 MO 1s 0.0029 -0.0000 0.0000 0.0486 -0.0229 -0.0000 -0.0000 0.0000 0.0000 -0.0000
49 MO 1s -0.1191 0.0000 -0.0000 0.3841 -0.1591 -0.0000 -0.0000 0.0000 0.0000 -0.0000
50 MO 1s -0.0008 -0.0000 -0.0000 1.5264 0.1286 -0.0000 -0.0000 0.0000 0.0000 -0.0000
51 MO 2px -0.0000 -0.0169 0.0169 -0.0000 -0.0000 -0.1175 0.1176 0.0000 -0.0325 -0.0325
52 MO 2px -0.0000 -0.3821 0.3821 0.0000 -0.0001 1.5611 -1.5621 -0.0000 0.7605 0.7604
53 MO 2px 0.0001 0.9893 -0.9892 -0.0000 0.0000 -0.4447 0.4450 0.0000 -0.0997 -0.0997
54 MO 2py 0.0000 -0.0169 -0.0169 0.0000 0.0000 -0.1176 -0.1175 0.0000 0.0325 -0.0325
55 MO 2py 0.0000 -0.3821 -0.3821 -0.0000 0.0001 1.5621 1.5611 -0.0000 -0.7604 0.7605
56 MO 2py -0.0001 0.9892 0.9893 0.0000 -0.0000 -0.4450 -0.4447 0.0000 0.0997 -0.0997
57 MO 2pz 0.2633 -0.0000 0.0000 0.1140 0.0308 0.0000 0.0000 -0.0000 -0.0000 0.0000
58 MO 2pz -0.0082 -0.0000 0.0001 0.0748 2.0222 -0.0000 -0.0001 -0.0000 0.0000 -0.0000
59 MO 2pz -0.6297 0.0000 -0.0001 -0.0777 -0.6405 0.0000 0.0000 0.0000 -0.0000 0.0000
60 MO 3d2- -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0001 -0.0000
61 MO 3d2- -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000
62 MO 3d1- 0.0001 0.1101 0.1101 0.0000 0.0001 -0.0838 -0.0837 -0.0001 -0.4226 0.4227
63 MO 3d1- 0.0000 0.0568 0.0568 0.0000 0.0000 0.0475 0.0475 0.0002 1.1330 -1.1331
64 MO 3d0 0.5443 -0.0000 -0.0000 -0.0191 0.5219 0.0000 0.0000 0.0000 0.0001 -0.0000
65 MO 3d0 0.3869 -0.0000 -0.0000 0.2038 0.3846 0.0000 0.0000 -0.0000 -0.0003 0.0000
66 MO 3d1+ -0.0001 0.1101 -0.1101 -0.0000 -0.0001 -0.0837 0.0838 -0.0001 0.4227 0.4226
67 MO 3d1+ -0.0000 0.0568 -0.0568 -0.0000 -0.0000 0.0475 -0.0475 0.0002 -1.1331 -1.1330
68 MO 3d2+ -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.6906 -0.0000 -0.0001
69 MO 3d2+ -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.3485 0.0000 0.0002
Orbital 41
Energy 0.7044
Occ. No. 0.0000
1 O 1s 0.0423
2 O 1s 0.0518
3 O 1s -1.4877
4 O 2px 0.0000
5 O 2px 0.0000
6 O 2py -0.0000
7 O 2py -0.0000
8 O 2pz -0.2283
9 O 2pz -0.0007
10 O d200 0.0318
11 O d110 -0.0000
12 O d101 0.0000
13 O d020 0.0318
14 O d011 -0.0000
15 O d002 0.0107
16 CL1 1s 0.1144
17 CL1 1s 0.5288
18 CL1 2px 0.0667
19 CL1 2px -0.3184
20 CL1 2py -0.0667
21 CL1 2py 0.3184
22 CL1 2pz 0.0127
23 CL1 2pz 0.2079
24 CL2 1s 0.1144
25 CL2 1s 0.5288
26 CL2 2px -0.0667
27 CL2 2px 0.3184
28 CL2 2py -0.0667
29 CL2 2py 0.3184
30 CL2 2pz 0.0127
31 CL2 2pz 0.2079
32 CL3 1s 0.1144
33 CL3 1s 0.5288
34 CL3 2px -0.0667
35 CL3 2px 0.3184
36 CL3 2py 0.0667
37 CL3 2py -0.3184
38 CL3 2pz 0.0127
39 CL3 2pz 0.2080
40 CL4 1s 0.1144
41 CL4 1s 0.5288
42 CL4 2px 0.0667
43 CL4 2px -0.3184
44 CL4 2py 0.0667
45 CL4 2py -0.3184
46 CL4 2pz 0.0127
47 CL4 2pz 0.2079
48 MO 1s -0.0415
49 MO 1s -0.2413
50 MO 1s -0.7194
51 MO 2px -0.0000
52 MO 2px -0.0001
53 MO 2px 0.0000
54 MO 2py 0.0000
55 MO 2py 0.0001
56 MO 2py -0.0000
57 MO 2pz 0.0747
58 MO 2pz 1.4124
59 MO 2pz -0.2680
60 MO 3d2- 0.0000
61 MO 3d2- -0.0000
62 MO 3d1- -0.0001
63 MO 3d1- 0.0003
64 MO 3d0 -0.5818
65 MO 3d0 2.0620
66 MO 3d1+ 0.0001
67 MO 3d1+ -0.0003
68 MO 3d2+ -0.0000
69 MO 3d2+ 0.0000
--
++ Molecular charges:
------------------
Mulliken charges per centre and basis function type
---------------------------------------------------
O CL1 CL2 CL3 CL4 MO
1s 3.9734 1.9304 1.9304 1.9304 1.9304 2.2973
2px 1.5390 1.8316 1.8316 1.8316 1.8316 2.2850
2pz 1.4390 1.8836 1.8836 1.8836 1.8836 2.1811
2py 1.5390 1.8316 1.8316 1.8316 1.8316 2.2850
3d2+ 0.0000 0.0000 0.0000 0.0000 0.0000 2.0338
3d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.6187
3d0 0.0000 0.0000 0.0000 0.0000 0.0000 0.6987
3d1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.6187
3d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.5634
d002 0.0260 0.0000 0.0000 0.0000 0.0000 0.0000
d200 -0.0100 0.0000 0.0000 0.0000 0.0000 0.0000
d110 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000
d101 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000
d020 -0.0100 0.0000 0.0000 0.0000 0.0000 0.0000
d011 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000
Total 8.5097 7.4772 7.4772 7.4772 7.4772 13.5816
N-E -0.5097 -0.4772 -0.4772 -0.4772 -0.4772 0.4184
Total electronic charge= 52.000000
Total charge= -2.000000
Mulliken Bond Order analysis
----------------------------
Only bonds with order larger than 0.500 are printed
Atom A Atom B Bond Order
O MO 2.025
CL1 MO 0.819
CL2 MO 0.819
CL3 MO 0.819
CL4 MO 0.819
--
Expectation values of various operators
++ Molecular properties:
---------------------
0-th cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000)
----------------------------------------------------------------------------
Total electronic -52.00000000
Total nuclear 50.00000000
Total -2.00000000
1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000)
----------------------------------------------------------------------------
Component X Y Z
Total electronic -0.03242810 0.03242810 8.65855222
Total nuclear 0.03114458 -0.03114458 -7.22788685
Total -0.00128352 0.00128352 1.43066537
----------------------------------------------------------------------------
Total -0.00326239 0.00326239 3.63638863 Debye
2-nd cartesian moments: origin at ( 0.00064399, -0.00064399, -0.44232681)
----------------------------------------------------------------------------
Component XX XY XZ YY YZ ZZ
Total electronic -377.97315501 0.00009542 -0.01224094 -377.97315501 0.01224094 -199.93152612
Total nuclear 292.84727360 -0.00008616 0.01093246 292.84727360 -0.01093246 133.73227201
Total -85.12588141 0.00000926 -0.00130848 -85.12588141 0.00130848 -66.19925411
Cartesian 2-pole moment: origin at ( 0.00064399, -0.00064399, -0.44232681)
----------------------------------------------------------------------------
Component XX XY XZ YY YZ ZZ
Total electronic -89.02081445 0.00014313 -0.01836141 -89.02081445 0.01836141 178.04162889
Total nuclear 79.55750080 -0.00012925 0.01639869 79.55750080 -0.01639869 -159.11500160
Total -9.46331365 0.00001389 -0.00196273 -9.46331365 0.00196273 18.92662730
--
++ Statistics and timing
---------------------
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
Part of the program CPU fraction
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
1) Input processing : 0.06 0.00
2) Wave function optimization : 23.52 0.98
Line Search Iterations (QNR steps) : 0.00 0.00
a ) calculation of the density : 0.00 0.00
b ) contraction with integrals : 22.64 0.95
c ) acceleration of convergence : 0.00 0.00
recursive BFGS (QNR steps) : 0.00 0.00
d ) solution to Roothaan-Hall equations : 0.05 0.00
d') rotate MOs C with U (QNR steps) : 0.00 0.00
U=exp(kap) : 0.00 0.00
via Taylor expansion (sin/cos) : 0.00 0.00
via transformation to Schur basis : 0.00 0.00
e') transf. Fck Mat. with C (QNR steps) : 0.02 0.00
f ) other calculations : 0.02 0.00
3) Final processing (generation of outputs) : 0.24 0.01
T O T A L : 23.94
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
--
Failed to generate input file to MOLDEN
No mixing allowed of spherical and cartesian d, f, g-functions
++ I/O STATISTICS
I. General I/O information
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
Unit Name Flsize Write/Read MBytes Write/Read
(MBytes) Calls In/Out Time, sec.
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
1 RUNFILE 13.20 . 1659/ 18844 . 13.0/ 161.8 . 0/ 0
2 ORDINT 47.78 . 1/ 2300 . 0.0/ 574.8 . 0/ 0
3 DNSMAT 0.33 . 14/ 15 . 0.3/ 0.3 . 0/ 0
4 DVXCDR 0.33 . 14/ 15 . 0.3/ 0.3 . 0/ 0
5 TWOHAM 0.33 . 14/ 15 . 0.3/ 0.3 . 0/ 0
6 GRADIENT 0.00 . 0/ 0 . 0.0/ 0.0 . 0/ 0
7 SODGRAD 0.00 . 0/ 0 . 0.0/ 0.0 . 0/ 0
8 SOXVEC 0.00 . 0/ 0 . 0.0/ 0.0 . 0/ 0
9 SODELTA 0.00 . 0/ 0 . 0.0/ 0.0 . 0/ 0
10 SOYVEC 0.00 . 0/ 0 . 0.0/ 0.0 . 0/ 0
11 ONEINT 1.83 . 2/ 203 . 1.4/ 177.5 . 0/ 0
12 .RUNTMP 0.09 . 189/ 2011 . 1.4/ 15.0 . 0/ 0
13 NQGRID 1.97 . 5375/ 101421 . 2.1/ 37.4 . 0/ 0
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
* TOTAL 65.88 . 7268/ 124824 . 18.6/ 967.4 . 0/ 0
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
II. I/O Access Patterns
- - - - - - - - - - - - - - - - - - - -
Unit Name % of random
Write/Read calls
- - - - - - - - - - - - - - - - - - - -
1 RUNFILE 28.6/ 11.3
2 ORDINT 100.0/ 0.8
3 DNSMAT 92.9/ 100.0
4 DVXCDR 92.9/ 100.0
5 TWOHAM 92.9/ 100.0
6 GRADIENT 0.0/ 0.0
7 SODGRAD 0.0/ 0.0
8 SOXVEC 0.0/ 0.0
9 SODELTA 0.0/ 0.0
10 SOYVEC 0.0/ 0.0
11 ONEINT 100.0/ 42.4
12 .RUNTMP 28.6/ 8.7
13 NQGRID 7.5/ 14.4
- - - - - - - - - - - - - - - - - - - -
--
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Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
--- Stop Module: scf at Wed Aug 8 12:17:56 2018 /rc=_RC_ALL_IS_WELL_ ---
*** files: MoOCl4_sp.ScfOrb MoOCl4_sp.scf.h5 xmldump
saved to directory /home/eric/development/cclib_berquist/data/Molcas/basicOpenMolcas18.0
--- Module scf spent 23 seconds ---
Timing: Wall=25.44 User=25.43 System=1.00
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