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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2022-03-17 14:38:41
- l00ki
- Member
- Registered: 2022-03-17
- Posts: 2
Disk full error when importing an external potential
Dear all,
I am currently trying to generate integrals with an external potential, which I apply using the Embedding block of seward, like this:
> COPY $CurrDir/EMBPOT EMBPOT
&gateway
coord=sub.xyz
basis=cc-pvdz
group=nosym
&seward
EMBEdding
EMBInput=$WorkDir/EMBPOT
ENDEmbeddingThe potential is, for testing purposes, a coarse grid filled with zeroes. The content of EMBPOT is:
1331
-0.94486E+01 -0.94486E+01 -0.94486E+01 0.53570E-02 0.00000E+00
-0.94486E+01 -0.94486E+01 -0.76989E+01 0.53570E-02 0.00000E+00
-0.94486E+01 -0.94486E+01 -0.59491E+01 0.53570E-02 0.00000E+00
[...]
0.80488E+01 0.80488E+01 0.45493E+01 0.53570E-02 0.00000E+00
0.80488E+01 0.80488E+01 0.62991E+01 0.53570E-02 0.00000E+00
0.80488E+01 0.80488E+01 0.80488E+01 0.53570E-02 0.00000E+00
-42And the geometry is a dihydrogen:
2
H 5.00000000 5.00000000 6.33481000
H 5.00000000 5.00000000 7.07125000When I run this input, I get the following error:
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: 22.02
OPENMOLCASO
OPE tag: 112-ge90b62921
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 py2.22 *
* build cee9b1210b8ab72d3ed3164626558990 *
* (after the EMIL interpreter by V. Veryazov) *
*************************************************
configuration info
------------------
Host name: lub-c04 (Linux)
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: _ADDITIONAL_RUNTIME_CHECK_;_WARNING_WORKAROUND_;_MOLCAS_;_I8_;_LINUX_
Parallel: OFF (GA=OFF)
-----------------------------------------------------------
|
| Project: run
| Submitted from: /home/luschr/runs/paper3/tests/external
| Scratch area: /tmp/run
| Save outputs to: /home/luschr/runs/paper3/tests/external
| Molcas: /opt/openmolcas
|
| Scratch area is NOT empty
|
| MOLCAS_DRIVER = /opt/openmolcas/pymolcas
| MOLCAS_NPROCS = 1
| MOLCAS_PRINT = 5
| MOLCAS_SOURCE = /opt/openmolcas
| MOLCAS_STRUCTURE = 0
|
-----------------------------------------------------------
++ --------- Input file ---------
>>> COPY $CurrDir/EMBPOT EMBPOT
&GATEWAY
coord=sub.xyz
basis=cc-pvdz
group=nosym
&SEWARD
EMBEdding
EMBInput=$WorkDir/EMBPOT
ENDEmbedding
-- ----------------------------------
>>> COPY /home/luschr/runs/paper3/tests/external/EMBPOT EMBPOT
--- Start Module: gateway at Thu Mar 17 14:33:33 2022 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&GATEWAY
only a single process is used
available to each process: 12 GB of memory, 16 threads
pid: 1173408
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
Basis Set 1 Label: H.CC-PVDZ
Basis set is read from library:basis_library
Basis Set Reference(s):
T.H. Dunning. J. Chem. Phys. 90 (1989) 1007-1023. doi:10.1063/1.456153
HYDROGEN (4s,1p) -> [2s,1p]
Weights used for alignment and distance
mat. size = 2x 1
1.0078250322300000
1.0078250322300000
++ 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: H.CC-PVDZ.........
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 4 2 X
p 1 1 X
Label Cartesian Coordinates / Bohr
H1 9.4486306231 9.4486306231 11.9710559515
H2 9.4486306231 9.4486306231 13.3627258588
--
++ Molecular structure info:
-------------------------
************************************************
**** Cartesian Coordinates / Bohr, Angstrom ****
************************************************
Center Label x y z x y z
1 H1 9.448631 9.448631 11.971056 5.000000 5.000000 6.334810
2 H2 9.448631 9.448631 13.362726 5.000000 5.000000 7.071250
--
++ Isotope specification:
----------------------
Center
Type Z A mass (Da)
--------------------------
1 1 1 1.007825
--
++ Rigid rotor info:
-----------------
Total mass (a) : 2.01565
Center of mass
X Y
9.44863 9.44863 12.66689
Reference system based on center of mass
Coordinates and Masses of Atoms, in au and A
X Y Z Mass
0.00000 0.00000 -0.69583 1.00783
0.00000 0.00000 0.69583 1.00783
The Moment of Inertia Tensor / au
X Y Z
X 0.1779E+04
Y 0.0000E+00 0.1779E+04
Z 0.0000E+00 0.0000E+00 0.0000E+00
The Principal Axes and Moments of Inertia (au)
Eigenvalues : 0.1779E+04 0.1779E+04 0.0000E+00
X' Y' Z'
Eigenvectors:
X 0.1000E+01 0.0000E+00 0.0000E+00
Y 0.0000E+00 0.1000E+01 0.0000E+00
Z 0.0000E+00 0.0000E+00 0.1000E+01
The Rotational Constants
(cm-1) (GHz)
61.683 1849.215
61.683 1849.215
*******************************************
* *
* 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) = 0.000
E(J= 1) = 123.366
E(J= 2) = 370.099
E(J= 3) = 740.198
E(J= 4) = 1233.663
E(J= 5) = 1850.495
--
++ Primitive basis info:
---------------------
*****************************************************
******** Primitive Basis Functions (Valence) ********
*****************************************************
Basis set:H.CC-PVDZ.........
Type
s
No. Exponent Contraction Coefficients
1 0.130100000D+02 0.019685 0.000000
2 0.196200000D+01 0.137977 0.000000
3 0.444600000D+00 0.478148 0.000000
4 0.122000000D+00 0.501240 1.000000
Type
p
No. Exponent Contraction Coefficients
5 0.727000000D+00 1.000000
Number of primitives 14
Number of basis functions 10
--
++ SO/AO info:
-----------
**************************************************
********** Petite list Basis Functions ***********
**************************************************
Basis functions generated by E
Basis Label Type Center
1 H1 1s 1
2 H1 *s 1
3 H1 *px 1
4 H1 *py 1
5 H1 *pz 1
6 H2 1s 2
7 H2 *s 2
8 H2 *px 2
9 H2 *py 2
10 H2 *pz 2
Basis set specifications :
Symmetry species a
Basis functions 10
--
Nuclear Potential Energy 0.71856120 au
--- Stop Module: gateway at Thu Mar 17 14:33:33 2022 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/luschr/runs/paper3/tests/external
--- Start Module: seward at Thu Mar 17 14:33:33 2022 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&SEWARD
only a single process is used
available to each process: 12 GB of memory, 16 threads
pid: 1173426
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
Weights used for alignment and distance
mat. size = 2x 1
1.0078250322300000
1.0078250322300000
SEWARD will generate:
Multipole Moment integrals up to order 2
Kinetic Energy integrals
Nuclear Attraction integrals (point charge)
One-Electron Hamiltonian integrals
Velocity integrals
Orbital angular momentum around ( 9.4486 9.4486 12.6669 )
Velocity quadrupole around ( 9.4486 9.4486 12.6669 )
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 H1 1s 1
2 H1 *s 1
3 H1 *px 1
4 H1 *py 1
5 H1 *pz 1
6 H2 1s 2
7 H2 *s 2
8 H2 *px 2
9 H2 *py 2
10 H2 *pz 2
Basis set specifications :
Symmetry species a
Basis functions 10
--
Nuclear Potential Energy 0.71856120 au
Basis set specifications :
Symmetry species a
Basis functions 10
nSO= 1
nSO= 1
interacted Ato.Fun
***** (s,s) *****
* 9.45 9.45 11.97 9.45 9.45 11.97
In MltInt: A
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
In MltInt: RB
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
In MltInt: Ccoor
mat. size = 1x 3
0.0000000000000000 0.0000000000000000 0.0000000000000000
In MltInt: Kappa
mat. size = 4x 4
1.0000000000000000 1.0000000000000000 1.0000000000000000 1.0000000000000000
1.0000000000000000 1.0000000000000000 1.0000000000000000 1.0000000000000000
1.0000000000000000 1.0000000000000000 1.0000000000000000 1.0000000000000000
1.0000000000000000 1.0000000000000000 1.0000000000000000 1.0000000000000000
In MltInt: Zeta
mat. size = 4x 4
26.0199999999999996 14.9719999999999995 13.4545999999999992 13.1319999999999997
14.9719999999999995 3.9239999999999999 2.4066000000000001 2.0840000000000001
13.4545999999999992 2.4066000000000001 0.8892000000000000 0.5666000000000000
13.1319999999999997 2.0840000000000001 0.5666000000000000 0.2440000000000000
In MltInt: P
mat. size = 16x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
In MltInt: la,lb= 0 0
Primitive Integrals
mat. size = 16x 1
0.0419530819790392
0.0961180787557908
0.1128284501877508
0.1170114868632806
0.0961180787557908
0.7163599722790344
1.4914851734727299
1.8508798912965629
0.1128284501877508
1.4914851734727299
6.6408799288413745
13.0559943589074408
0.1170114868632806
1.8508798912965629
13.0559943589074408
46.1997972388001372
nSO= 3
nSO= 3
interacted Ato.Fun
***** (p,s) *****
* 9.45 9.45 11.97 9.45 9.45 11.97
In MltInt: A
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
In MltInt: RB
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
In MltInt: Ccoor
mat. size = 1x 3
0.0000000000000000 0.0000000000000000 0.0000000000000000
In MltInt: Kappa
mat. size = 1x 4
1.0000000000000000 1.0000000000000000 1.0000000000000000 1.0000000000000000
In MltInt: Zeta
mat. size = 1x 4
13.7370000000000001 2.6890000000000001 1.1716000000000000 0.8490000000000000
In MltInt: P
mat. size = 4x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
In MltInt: la,lb= 1 0
Primitive Integrals
mat. size = 4x 3
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.0000000000000000
nSO= 6
nSO= 6
interacted Ato.Fun
***** (p,p) *****
* 9.45 9.45 11.97 9.45 9.45 11.97
In MltInt: A
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
In MltInt: RB
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
In MltInt: Ccoor
mat. size = 1x 3
0.0000000000000000 0.0000000000000000 0.0000000000000000
In MltInt: Kappa
mat. size = 1x 1
1.0000000000000000
In MltInt: Zeta
mat. size = 1x 1
1.4540000000000000
In MltInt: P
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
In MltInt: la,lb= 1 1
Primitive Integrals
mat. size = 1x 9
1.0921537896678455 0.0000000000000000 0.0000000000000000 0.0000000000000000 1.0921537896678455
0.0000000000000000 0.0000000000000000 0.0000000000000000 1.0921537896678455
nSO= 1
nSO= 1
interacted Ato.Fun
***** (s,s) *****
* 9.45 9.45 13.36 9.45 9.45 11.97
In MltInt: A
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
In MltInt: RB
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
In MltInt: Ccoor
mat. size = 1x 3
0.0000000000000000 0.0000000000000000 0.0000000000000000
In MltInt: Kappa
mat. size = 4x 4
0.0000033769856195 0.0368117459626801 0.4349069999964063 0.7912923604755607
0.0368117459626801 0.1495765505815410 0.4955931980671590 0.8005545489215262
0.4349069999964063 0.4955931980671590 0.6501589272313305 0.8307664249240452
0.7912923604755607 0.8005545489215262 0.8307664249240452 0.8885703528088286
In MltInt: Zeta
mat. size = 4x 4
26.0199999999999996 14.9719999999999995 13.4545999999999992 13.1319999999999997
14.9719999999999995 3.9239999999999999 2.4066000000000001 2.0840000000000001
13.4545999999999992 2.4066000000000001 0.8892000000000000 0.5666000000000000
13.1319999999999997 2.0840000000000001 0.5666000000000000 0.2440000000000000
In MltInt: P
mat. size = 16x 3
9.4486306231288495 9.4486306231288495 12.6668909051502769
9.4486306231288513 9.4486306231288513 12.1534268009905144
9.4486306231288513 9.4486306231288513 12.0170429330004307
9.4486306231288513 9.4486306231288513 11.9839849592074028
9.4486306231288513 9.4486306231288513 13.1803550093100412
9.4486306231288495 9.4486306231288495 12.6668909051502752
9.4486306231288513 9.4486306231288513 12.2281557773320451
9.4486306231288513 9.4486306231288513 12.0525260708691579
9.4486306231288513 9.4486306231288513 13.3167388773001232
9.4486306231288513 9.4486306231288513 13.1056260329685106
9.4486306231288513 9.4486306231288513 12.6668909051502752
9.4486306231288513 9.4486306231288513 12.2707095496358214
9.4486306231288513 9.4486306231288513 13.3497968510931511
9.4486306231288513 9.4486306231288513 13.2812557394313959
9.4486306231288513 9.4486306231288513 13.0630722606647307
9.4486306231288495 9.4486306231288495 12.6668909051502752
In MltInt: la,lb= 0 0
Primitive Integrals
mat. size = 16x 1
0.0000001416749545
0.0035382742975791
0.0490698827853986
0.0925902956428003
0.0035382742975791
0.1071506536281863
0.7391699069911017
1.4817303164848437
0.0490698827853986
0.7391699069911017
4.3176273704075818
10.8464817573780365
0.0925902956428003
1.4817303164848437
10.8464817573780365
41.0517701321769835
nSO= 3
nSO= 3
interacted Ato.Fun
***** (s,p) *****
* 9.45 9.45 13.36 9.45 9.45 11.97
In MltInt: A
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
In MltInt: RB
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
In MltInt: Ccoor
mat. size = 1x 3
0.0000000000000000 0.0000000000000000 0.0000000000000000
In MltInt: Kappa
mat. size = 4x 1
0.2635538062282246
0.3579571125650107
0.5860708904435877
0.8168258096339932
In MltInt: Zeta
mat. size = 4x 1
13.7370000000000001
2.6890000000000001
1.1716000000000000
0.8490000000000000
In MltInt: P
mat. size = 4x 3
9.4486306231288495 9.4486306231288495 13.2890748416129654
9.4486306231288513 9.4486306231288513 12.9864729682622073
9.4486306231288495 9.4486306231288495 12.4991683113474590
9.4486306231288513 9.4486306231288513 12.1710367862646809
In MltInt: la,lb= 0 1
Primitive Integrals
mat. size = 4x 3
0.0000000000000000 0.0000000000000000 0.0379907518963870
0.0000000000000000 0.0000000000000000 0.4590014305825770
0.0000000000000000 0.0000000000000000 1.3590400246733279
0.0000000000000000 0.0000000000000000 1.1627359553399208
nSO= 1
nSO= 1
interacted Ato.Fun
***** (s,s) *****
* 9.45 9.45 13.36 9.45 9.45 13.36
In MltInt: A
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
In MltInt: RB
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
In MltInt: Ccoor
mat. size = 1x 3
0.0000000000000000 0.0000000000000000 0.0000000000000000
In MltInt: Kappa
mat. size = 4x 4
1.0000000000000000 1.0000000000000000 1.0000000000000000 1.0000000000000000
1.0000000000000000 1.0000000000000000 1.0000000000000000 1.0000000000000000
1.0000000000000000 1.0000000000000000 1.0000000000000000 1.0000000000000000
1.0000000000000000 1.0000000000000000 1.0000000000000000 1.0000000000000000
In MltInt: Zeta
mat. size = 4x 4
26.0199999999999996 14.9719999999999995 13.4545999999999992 13.1319999999999997
14.9719999999999995 3.9239999999999999 2.4066000000000001 2.0840000000000001
13.4545999999999992 2.4066000000000001 0.8892000000000000 0.5666000000000000
13.1319999999999997 2.0840000000000001 0.5666000000000000 0.2440000000000000
In MltInt: P
mat. size = 16x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
In MltInt: la,lb= 0 0
Primitive Integrals
mat. size = 16x 1
0.0419530819790392
0.0961180787557908
0.1128284501877508
0.1170114868632806
0.0961180787557908
0.7163599722790344
1.4914851734727299
1.8508798912965629
0.1128284501877508
1.4914851734727299
6.6408799288413745
13.0559943589074408
0.1170114868632806
1.8508798912965629
13.0559943589074408
46.1997972388001372
nSO= 3
nSO= 3
interacted Ato.Fun
***** (p,s) *****
* 9.45 9.45 13.36 9.45 9.45 11.97
In MltInt: A
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
In MltInt: RB
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
In MltInt: Ccoor
mat. size = 1x 3
0.0000000000000000 0.0000000000000000 0.0000000000000000
In MltInt: Kappa
mat. size = 1x 4
0.2635538062282246 0.3579571125650107 0.5860708904435877 0.8168258096339932
In MltInt: Zeta
mat. size = 1x 4
13.7370000000000001 2.6890000000000001 1.1716000000000000 0.8490000000000000
In MltInt: P
mat. size = 4x 3
9.4486306231288495 9.4486306231288495 12.0447069686875867
9.4486306231288513 9.4486306231288513 12.3473088420383483
9.4486306231288495 9.4486306231288495 12.8346134989530913
9.4486306231288513 9.4486306231288513 13.1627450240358694
In MltInt: la,lb= 1 0
Primitive Integrals
mat. size = 4x 3
0.0000000000000000 0.0000000000000000 -0.0379907518963870
0.0000000000000000 0.0000000000000000 -0.4590014305825762
0.0000000000000000 0.0000000000000000 -1.3590400246733370
0.0000000000000000 0.0000000000000000 -1.1627359553399415
nSO= 9
nSO= 9
interacted Ato.Fun
***** (p,p) *****
* 9.45 9.45 13.36 9.45 9.45 11.97
In MltInt: A
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
In MltInt: RB
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
In MltInt: Ccoor
mat. size = 1x 3
0.0000000000000000 0.0000000000000000 0.0000000000000000
In MltInt: Kappa
mat. size = 1x 1
0.4945995394780999
In MltInt: Zeta
mat. size = 1x 1
1.4540000000000000
In MltInt: P
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 12.6668909051502769
In MltInt: la,lb= 1 1
Primitive Integrals
mat. size = 1x 9
0.5401787614089779 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5401787614089779
0.0000000000000000 0.0000000000000000 0.0000000000000000 -0.2204003405002070
nSO= 3
nSO= 3
interacted Ato.Fun
***** (p,s) *****
* 9.45 9.45 13.36 9.45 9.45 13.36
In MltInt: A
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
In MltInt: RB
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
In MltInt: Ccoor
mat. size = 1x 3
0.0000000000000000 0.0000000000000000 0.0000000000000000
In MltInt: Kappa
mat. size = 1x 4
1.0000000000000000 1.0000000000000000 1.0000000000000000 1.0000000000000000
In MltInt: Zeta
mat. size = 1x 4
13.7370000000000001 2.6890000000000001 1.1716000000000000 0.8490000000000000
In MltInt: P
mat. size = 4x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
In MltInt: la,lb= 1 0
Primitive Integrals
mat. size = 4x 3
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.0000000000000000
nSO= 6
nSO= 6
interacted Ato.Fun
***** (p,p) *****
* 9.45 9.45 13.36 9.45 9.45 13.36
In MltInt: A
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
In MltInt: RB
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
In MltInt: Ccoor
mat. size = 1x 3
0.0000000000000000 0.0000000000000000 0.0000000000000000
In MltInt: Kappa
mat. size = 1x 1
1.0000000000000000
In MltInt: Zeta
mat. size = 1x 1
1.4540000000000000
In MltInt: P
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
In MltInt: la,lb= 1 1
Primitive Integrals
mat. size = 1x 9
1.0921537896678455 0.0000000000000000 0.0000000000000000 0.0000000000000000 1.0921537896678455
0.0000000000000000 0.0000000000000000 0.0000000000000000 1.0921537896678455
nSO= 1
nSO= 1
interacted Ato.Fun
***** (s,s) *****
* 9.45 9.45 11.97 9.45 9.45 11.97
In MltInt: A
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
In MltInt: RB
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
In MltInt: Ccoor
mat. size = 1x 3
0.0000000000000000 0.0000000000000000 0.0000000000000000
In MltInt: Kappa
mat. size = 4x 4
1.0000000000000000 1.0000000000000000 1.0000000000000000 1.0000000000000000
1.0000000000000000 1.0000000000000000 1.0000000000000000 1.0000000000000000
1.0000000000000000 1.0000000000000000 1.0000000000000000 1.0000000000000000
1.0000000000000000 1.0000000000000000 1.0000000000000000 1.0000000000000000
In MltInt: Zeta
mat. size = 4x 4
26.0199999999999996 14.9719999999999995 13.4545999999999992 13.1319999999999997
14.9719999999999995 3.9239999999999999 2.4066000000000001 2.0840000000000001
13.4545999999999992 2.4066000000000001 0.8892000000000000 0.5666000000000000
13.1319999999999997 2.0840000000000001 0.5666000000000000 0.2440000000000000
In MltInt: P
mat. size = 16x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
In MltInt: la,lb= 0 0
Primitive Integrals
mat. size = 16x 1
0.0419530819790392
0.0961180787557908
0.1128284501877508
0.1170114868632806
0.0961180787557908
0.7163599722790344
1.4914851734727299
1.8508798912965629
0.1128284501877508
1.4914851734727299
6.6408799288413745
13.0559943589074408
0.1170114868632806
1.8508798912965629
13.0559943589074408
46.1997972388001372
nSO= 3
nSO= 3
interacted Ato.Fun
***** (p,s) *****
* 9.45 9.45 11.97 9.45 9.45 11.97
In MltInt: A
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
In MltInt: RB
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
In MltInt: Ccoor
mat. size = 1x 3
0.0000000000000000 0.0000000000000000 0.0000000000000000
In MltInt: Kappa
mat. size = 1x 4
1.0000000000000000 1.0000000000000000 1.0000000000000000 1.0000000000000000
In MltInt: Zeta
mat. size = 1x 4
13.7370000000000001 2.6890000000000001 1.1716000000000000 0.8490000000000000
In MltInt: P
mat. size = 4x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
In MltInt: la,lb= 1 0
Primitive Integrals
mat. size = 4x 3
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.0000000000000000
nSO= 6
nSO= 6
interacted Ato.Fun
***** (p,p) *****
* 9.45 9.45 11.97 9.45 9.45 11.97
In MltInt: A
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
In MltInt: RB
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
In MltInt: Ccoor
mat. size = 1x 3
0.0000000000000000 0.0000000000000000 0.0000000000000000
In MltInt: Kappa
mat. size = 1x 1
1.0000000000000000
In MltInt: Zeta
mat. size = 1x 1
1.4540000000000000
In MltInt: P
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
In MltInt: la,lb= 1 1
Primitive Integrals
mat. size = 1x 9
1.0921537896678455 0.0000000000000000 0.0000000000000000 0.0000000000000000 1.0921537896678455
0.0000000000000000 0.0000000000000000 0.0000000000000000 1.0921537896678455
nSO= 1
nSO= 1
interacted Ato.Fun
***** (s,s) *****
* 9.45 9.45 13.36 9.45 9.45 11.97
Primitive Integrals
mat. size = 16x 1
0.0000000000000000
0.0000000000000000
0.0000000000000000
0.0000000000000000
0.0000000000000000
0.0000000000000000
0.0000000000000000
0.0000000000000000
0.0000000000000000
0.0000000000000000
0.0000000000000000
0.0000000000000000
0.0000000000000000
0.0000000000000000
0.0000000000000000
0.0000000000000000
nSO= 3
nSO= 3
interacted Ato.Fun
***** (s,p) *****
* 9.45 9.45 13.36 9.45 9.45 11.97
Primitive Integrals
mat. size = 4x 3
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.0000000000000000
nSO= 1
nSO= 1
interacted Ato.Fun
***** (s,s) *****
* 9.45 9.45 13.36 9.45 9.45 13.36
In MltInt: A
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
In MltInt: RB
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
In MltInt: Ccoor
mat. size = 1x 3
0.0000000000000000 0.0000000000000000 0.0000000000000000
In MltInt: Kappa
mat. size = 4x 4
1.0000000000000000 1.0000000000000000 1.0000000000000000 1.0000000000000000
1.0000000000000000 1.0000000000000000 1.0000000000000000 1.0000000000000000
1.0000000000000000 1.0000000000000000 1.0000000000000000 1.0000000000000000
1.0000000000000000 1.0000000000000000 1.0000000000000000 1.0000000000000000
In MltInt: Zeta
mat. size = 4x 4
26.0199999999999996 14.9719999999999995 13.4545999999999992 13.1319999999999997
14.9719999999999995 3.9239999999999999 2.4066000000000001 2.0840000000000001
13.4545999999999992 2.4066000000000001 0.8892000000000000 0.5666000000000000
13.1319999999999997 2.0840000000000001 0.5666000000000000 0.2440000000000000
In MltInt: P
mat. size = 16x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
In MltInt: la,lb= 0 0
Primitive Integrals
mat. size = 16x 1
0.0419530819790392
0.0961180787557908
0.1128284501877508
0.1170114868632806
0.0961180787557908
0.7163599722790344
1.4914851734727299
1.8508798912965629
0.1128284501877508
1.4914851734727299
6.6408799288413745
13.0559943589074408
0.1170114868632806
1.8508798912965629
13.0559943589074408
46.1997972388001372
nSO= 3
nSO= 3
interacted Ato.Fun
***** (p,s) *****
* 9.45 9.45 13.36 9.45 9.45 11.97
Primitive Integrals
mat. size = 4x 3
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.0000000000000000
nSO= 9
nSO= 9
interacted Ato.Fun
***** (p,p) *****
* 9.45 9.45 13.36 9.45 9.45 11.97
Primitive Integrals
mat. size = 1x 9
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
nSO= 3
nSO= 3
interacted Ato.Fun
***** (p,s) *****
* 9.45 9.45 13.36 9.45 9.45 13.36
In MltInt: A
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
In MltInt: RB
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
In MltInt: Ccoor
mat. size = 1x 3
0.0000000000000000 0.0000000000000000 0.0000000000000000
In MltInt: Kappa
mat. size = 1x 4
1.0000000000000000 1.0000000000000000 1.0000000000000000 1.0000000000000000
In MltInt: Zeta
mat. size = 1x 4
13.7370000000000001 2.6890000000000001 1.1716000000000000 0.8490000000000000
In MltInt: P
mat. size = 4x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
In MltInt: la,lb= 1 0
Primitive Integrals
mat. size = 4x 3
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.0000000000000000
nSO= 6
nSO= 6
interacted Ato.Fun
***** (p,p) *****
* 9.45 9.45 13.36 9.45 9.45 13.36
In MltInt: A
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
In MltInt: RB
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
In MltInt: Ccoor
mat. size = 1x 3
0.0000000000000000 0.0000000000000000 0.0000000000000000
In MltInt: Kappa
mat. size = 1x 1
1.0000000000000000
In MltInt: Zeta
mat. size = 1x 1
1.4540000000000000
In MltInt: P
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
In MltInt: la,lb= 1 1
Primitive Integrals
mat. size = 1x 9
1.0921537896678455 0.0000000000000000 0.0000000000000000 0.0000000000000000 1.0921537896678455
0.0000000000000000 0.0000000000000000 0.0000000000000000 1.0921537896678455
nSO= 3
nSO= 3
interacted Ato.Fun
***** (s,s) *****
* 9.45 9.45 11.97 9.45 9.45 11.97
In MltInt: A
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
In MltInt: RB
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
In MltInt: Ccoor
mat. size = 1x 3
0.0000000000000000 0.0000000000000000 0.0000000000000000
In MltInt: Kappa
mat. size = 4x 4
1.0000000000000000 1.0000000000000000 1.0000000000000000 1.0000000000000000
1.0000000000000000 1.0000000000000000 1.0000000000000000 1.0000000000000000
1.0000000000000000 1.0000000000000000 1.0000000000000000 1.0000000000000000
1.0000000000000000 1.0000000000000000 1.0000000000000000 1.0000000000000000
In MltInt: Zeta
mat. size = 4x 4
26.0199999999999996 14.9719999999999995 13.4545999999999992 13.1319999999999997
14.9719999999999995 3.9239999999999999 2.4066000000000001 2.0840000000000001
13.4545999999999992 2.4066000000000001 0.8892000000000000 0.5666000000000000
13.1319999999999997 2.0840000000000001 0.5666000000000000 0.2440000000000000
In MltInt: P
mat. size = 16x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
In MltInt: la,lb= 0 0
Primitive Integrals
mat. size = 16x 3
0.3963991751217850 0.3963991751217850 0.5022226917106470
0.9081842223682760 0.9081842223682760 1.1506348987401558
1.0660743496041498 1.0660743496041498 1.3506756901231731
1.1055983180342319 1.1055983180342319 1.4007510562132865
0.9081842223682760 0.9081842223682760 1.1506348987401558
6.7686207712594184 6.7686207712594193 8.5755853095963754
14.0924924840170824 14.0924924840170824 17.8546524625352525
17.4882804206381017 17.4882804206381017 22.1569867382924919
1.0660743496041498 1.0660743496041498 1.3506756901231731
14.0924924840170824 14.0924924840170824 17.8546524625352525
62.7472214601723550 62.7472214601723550 79.4983451956228890
123.3612681149703718 123.3612681149703718 156.2940389734791040
1.1055983180342319 1.1055983180342319 1.4007510562132865
17.4882804206381017 17.4882804206381017 22.1569867382924919
123.3612681149703718 123.3612681149703718 156.2940389734791040
436.5248189728707189 436.5248189728707189 553.0603576955062408
nSO= 9
nSO= 9
interacted Ato.Fun
***** (p,s) *****
* 9.45 9.45 11.97 9.45 9.45 11.97
In MltInt: A
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
In MltInt: RB
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
In MltInt: Ccoor
mat. size = 1x 3
0.0000000000000000 0.0000000000000000 0.0000000000000000
In MltInt: Kappa
mat. size = 1x 4
1.0000000000000000 1.0000000000000000 1.0000000000000000 1.0000000000000000
In MltInt: Zeta
mat. size = 1x 4
13.7370000000000001 2.6890000000000001 1.1716000000000000 0.8490000000000000
In MltInt: P
mat. size = 4x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
In MltInt: la,lb= 1 0
Primitive Integrals
mat. size = 4x 9
0.0039807515030687 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0039807515030687
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0039807515030687
0.2348106592287358 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.2348106592287358
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.2348106592287355
1.8738999769249258 0.0000000000000000 0.0000000000000000 0.0000000000000000 1.8738999769249258
0.0000000000000000 0.0000000000000000 0.0000000000000000 1.8738999769249240
4.1920416388078525 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.1920416388078525
0.0000000000000000 0.0000000000000000 0.0000000000000000 4.1920416388078525
nSO= 18
nSO= 18
interacted Ato.Fun
***** (p,p) *****
* 9.45 9.45 11.97 9.45 9.45 11.97
In MltInt: A
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
In MltInt: RB
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
In MltInt: Ccoor
mat. size = 1x 3
0.0000000000000000 0.0000000000000000 0.0000000000000000
In MltInt: Kappa
mat. size = 1x 1
1.0000000000000000
In MltInt: Zeta
mat. size = 1x 1
1.4540000000000000
In MltInt: P
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
In MltInt: la,lb= 1 1
Primitive Integrals
mat. size = 1x 27
10.3193577422218308 0.0000000000000000 0.0000000000000000 0.0000000000000000 10.3193577422218308
0.0000000000000000 0.0000000000000000 0.0000000000000000 10.3193577422218326 10.3193577422218308
0.0000000000000000 0.0000000000000000 0.0000000000000000 10.3193577422218308 0.0000000000000000
0.0000000000000000 0.0000000000000000 10.3193577422218308 13.0742341238008581 0.0000000000000000
0.0000000000000000 0.0000000000000000 13.0742341238008581 0.0000000000000000 0.0000000000000000
0.0000000000000000 13.0742341238008599
nSO= 3
nSO= 3
interacted Ato.Fun
***** (s,s) *****
* 9.45 9.45 13.36 9.45 9.45 11.97
In MltInt: A
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
In MltInt: RB
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
In MltInt: Ccoor
mat. size = 1x 3
0.0000000000000000 0.0000000000000000 0.0000000000000000
In MltInt: Kappa
mat. size = 4x 4
0.0000033769856195 0.0368117459626801 0.4349069999964063 0.7912923604755607
0.0368117459626801 0.1495765505815410 0.4955931980671590 0.8005545489215262
0.4349069999964063 0.4955931980671590 0.6501589272313305 0.8307664249240452
0.7912923604755607 0.8005545489215262 0.8307664249240452 0.8885703528088286
In MltInt: Zeta
mat. size = 4x 4
26.0199999999999996 14.9719999999999995 13.4545999999999992 13.1319999999999997
14.9719999999999995 3.9239999999999999 2.4066000000000001 2.0840000000000001
13.4545999999999992 2.4066000000000001 0.8892000000000000 0.5666000000000000
13.1319999999999997 2.0840000000000001 0.5666000000000000 0.2440000000000000
In MltInt: P
mat. size = 16x 3
9.4486306231288495 9.4486306231288495 12.6668909051502769
9.4486306231288513 9.4486306231288513 12.1534268009905144
9.4486306231288513 9.4486306231288513 12.0170429330004307
9.4486306231288513 9.4486306231288513 11.9839849592074028
9.4486306231288513 9.4486306231288513 13.1803550093100412
9.4486306231288495 9.4486306231288495 12.6668909051502752
9.4486306231288513 9.4486306231288513 12.2281557773320451
9.4486306231288513 9.4486306231288513 12.0525260708691579
9.4486306231288513 9.4486306231288513 13.3167388773001232
9.4486306231288513 9.4486306231288513 13.1056260329685106
9.4486306231288513 9.4486306231288513 12.6668909051502752
9.4486306231288513 9.4486306231288513 12.2707095496358214
9.4486306231288513 9.4486306231288513 13.3497968510931511
9.4486306231288513 9.4486306231288513 13.2812557394313959
9.4486306231288513 9.4486306231288513 13.0630722606647307
9.4486306231288495 9.4486306231288495 12.6668909051502752
In MltInt: la,lb= 0 0
Primitive Integrals
mat. size = 16x 3
0.0000013386343140 0.0000013386343140 0.0000017945811931
0.0334318468811352 0.0334318468811352 0.0430021576774531
0.4636431971594608 0.4636431971594608 0.5896748881494341
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387.8830124045337016 387.8830124045337584 519.9982937275923405
nSO= 9
nSO= 9
interacted Ato.Fun
***** (s,p) *****
* 9.45 9.45 13.36 9.45 9.45 11.97
In MltInt: A
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
In MltInt: RB
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
In MltInt: Ccoor
mat. size = 1x 3
0.0000000000000000 0.0000000000000000 0.0000000000000000
In MltInt: Kappa
mat. size = 4x 1
0.2635538062282246
0.3579571125650107
0.5860708904435877
0.8168258096339932
In MltInt: Zeta
mat. size = 4x 1
13.7370000000000001
2.6890000000000001
1.1716000000000000
0.8490000000000000
In MltInt: P
mat. size = 4x 3
9.4486306231288495 9.4486306231288495 13.2890748416129654
9.4486306231288513 9.4486306231288513 12.9864729682622073
9.4486306231288495 9.4486306231288495 12.4991683113474590
9.4486306231288513 9.4486306231288513 12.1710367862646809
In MltInt: la,lb= 0 1
Primitive Integrals
mat. size = 4x 9
0.0010491422102825 0.0000000000000000 0.3589605817638921 0.0000000000000000 0.0010491422102825
0.3589605817638921 0.0000000000000000 0.0000000000000000 0.5059110874505184
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nSO= 3
nSO= 3
interacted Ato.Fun
***** (s,s) *****
* 9.45 9.45 13.36 9.45 9.45 13.36
In MltInt: A
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
In MltInt: RB
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
In MltInt: Ccoor
mat. size = 1x 3
0.0000000000000000 0.0000000000000000 0.0000000000000000
In MltInt: Kappa
mat. size = 4x 4
1.0000000000000000 1.0000000000000000 1.0000000000000000 1.0000000000000000
1.0000000000000000 1.0000000000000000 1.0000000000000000 1.0000000000000000
1.0000000000000000 1.0000000000000000 1.0000000000000000 1.0000000000000000
1.0000000000000000 1.0000000000000000 1.0000000000000000 1.0000000000000000
In MltInt: Zeta
mat. size = 4x 4
26.0199999999999996 14.9719999999999995 13.4545999999999992 13.1319999999999997
14.9719999999999995 3.9239999999999999 2.4066000000000001 2.0840000000000001
13.4545999999999992 2.4066000000000001 0.8892000000000000 0.5666000000000000
13.1319999999999997 2.0840000000000001 0.5666000000000000 0.2440000000000000
In MltInt: P
mat. size = 16x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
In MltInt: la,lb= 0 0
Primitive Integrals
mat. size = 16x 3
0.3963991751217850 0.3963991751217850 0.5606075334159846
0.9081842223682760 0.9081842223682760 1.2843995364843344
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nSO= 9
nSO= 9
interacted Ato.Fun
***** (p,s) *****
* 9.45 9.45 13.36 9.45 9.45 11.97
In MltInt: A
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
In MltInt: RB
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
In MltInt: Ccoor
mat. size = 1x 3
0.0000000000000000 0.0000000000000000 0.0000000000000000
In MltInt: Kappa
mat. size = 1x 4
0.2635538062282246 0.3579571125650107 0.5860708904435877 0.8168258096339932
In MltInt: Zeta
mat. size = 1x 4
13.7370000000000001 2.6890000000000001 1.1716000000000000 0.8490000000000000
In MltInt: P
mat. size = 4x 3
9.4486306231288495 9.4486306231288495 12.0447069686875867
9.4486306231288513 9.4486306231288513 12.3473088420383483
9.4486306231288495 9.4486306231288495 12.8346134989530913
9.4486306231288513 9.4486306231288513 13.1627450240358694
In MltInt: la,lb= 1 0
Primitive Integrals
mat. size = 4x 9
0.0010491422102825 0.0000000000000000 -0.3589605817638926 0.0000000000000000 0.0010491422102825
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nSO= 27
nSO= 27
interacted Ato.Fun
***** (p,p) *****
* 9.45 9.45 13.36 9.45 9.45 11.97
In MltInt: A
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
In MltInt: RB
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
In MltInt: Ccoor
mat. size = 1x 3
0.0000000000000000 0.0000000000000000 0.0000000000000000
In MltInt: Kappa
mat. size = 1x 1
0.4945995394780999
In MltInt: Zeta
mat. size = 1x 1
1.4540000000000000
In MltInt: P
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 12.6668909051502769
In MltInt: la,lb= 1 1
Primitive Integrals
mat. size = 1x 27
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0.0000000000000000 0.3758752633859618 0.0000000000000000 -2.0824814065982817 5.1039495870126821
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nSO= 9
nSO= 9
interacted Ato.Fun
***** (p,s) *****
* 9.45 9.45 13.36 9.45 9.45 13.36
In MltInt: A
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
In MltInt: RB
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
In MltInt: Ccoor
mat. size = 1x 3
0.0000000000000000 0.0000000000000000 0.0000000000000000
In MltInt: Kappa
mat. size = 1x 4
1.0000000000000000 1.0000000000000000 1.0000000000000000 1.0000000000000000
In MltInt: Zeta
mat. size = 1x 4
13.7370000000000001 2.6890000000000001 1.1716000000000000 0.8490000000000000
In MltInt: P
mat. size = 4x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
In MltInt: la,lb= 1 0
Primitive Integrals
mat. size = 4x 9
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nSO= 18
nSO= 18
interacted Ato.Fun
***** (p,p) *****
* 9.45 9.45 13.36 9.45 9.45 13.36
In MltInt: A
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
In MltInt: RB
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
In MltInt: Ccoor
mat. size = 1x 3
0.0000000000000000 0.0000000000000000 0.0000000000000000
In MltInt: Kappa
mat. size = 1x 1
1.0000000000000000
In MltInt: Zeta
mat. size = 1x 1
1.4540000000000000
In MltInt: P
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
In MltInt: la,lb= 1 1
Primitive Integrals
mat. size = 1x 27
10.3193577422218308 0.0000000000000000 0.0000000000000000 0.0000000000000000 10.3193577422218308
0.0000000000000000 0.0000000000000000 0.0000000000000000 10.3193577422218326 10.3193577422218308
0.0000000000000000 0.0000000000000000 0.0000000000000000 10.3193577422218308 0.0000000000000000
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nSO= 6
nSO= 6
interacted Ato.Fun
***** (s,s) *****
* 9.45 9.45 11.97 9.45 9.45 11.97
In MltInt: A
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
In MltInt: RB
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
In MltInt: Ccoor
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 12.6668909051502769
In MltInt: Kappa
mat. size = 4x 4
1.0000000000000000 1.0000000000000000 1.0000000000000000 1.0000000000000000
1.0000000000000000 1.0000000000000000 1.0000000000000000 1.0000000000000000
1.0000000000000000 1.0000000000000000 1.0000000000000000 1.0000000000000000
1.0000000000000000 1.0000000000000000 1.0000000000000000 1.0000000000000000
In MltInt: Zeta
mat. size = 4x 4
26.0199999999999996 14.9719999999999995 13.4545999999999992 13.1319999999999997
14.9719999999999995 3.9239999999999999 2.4066000000000001 2.0840000000000001
13.4545999999999992 2.4066000000000001 0.8892000000000000 0.5666000000000000
13.1319999999999997 2.0840000000000001 0.5666000000000000 0.2440000000000000
In MltInt: P
mat. size = 16x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
In MltInt: la,lb= 0 0
Primitive Integrals
mat. size = 16x 6
0.0008061699073605 0.0000000000000000 0.0000000000000000 0.0008061699073605 0.0000000000000000
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0.0032099278237975 0.0000000000000000 0.0000000000000000 0.0032099278237975 0.0000000000000000
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1.0320305863081494
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17.8428838506973051
0.0044552043429516 0.0000000000000000 0.0000000000000000 0.0044552043429516 0.0000000000000000
0.0611105611963897
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1.3402397260345063
11.5213504755625138 0.0000000000000000 0.0000000000000000 11.5213504755625138 0.0000000000000000
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117.0410237382109102
nSO= 18
nSO= 18
interacted Ato.Fun
***** (p,s) *****
* 9.45 9.45 11.97 9.45 9.45 11.97
In MltInt: A
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
In MltInt: RB
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
In MltInt: Ccoor
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 12.6668909051502769
In MltInt: Kappa
mat. size = 1x 4
1.0000000000000000 1.0000000000000000 1.0000000000000000 1.0000000000000000
In MltInt: Zeta
mat. size = 1x 4
13.7370000000000001 2.6890000000000001 1.1716000000000000 0.8490000000000000
In MltInt: P
mat. size = 4x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
In MltInt: la,lb= 1 0
Primitive Integrals
mat. size = 4x 18
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 -0.0027699460374695 0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
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nSO= 36
nSO= 36
interacted Ato.Fun
***** (p,p) *****
* 9.45 9.45 11.97 9.45 9.45 11.97
In MltInt: A
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
In MltInt: RB
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
In MltInt: Ccoor
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 12.6668909051502769
In MltInt: Kappa
mat. size = 1x 1
1.0000000000000000
In MltInt: Zeta
mat. size = 1x 1
1.4540000000000000
In MltInt: P
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
In MltInt: la,lb= 1 1
Primitive Integrals
mat. size = 1x 54
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nSO= 6
nSO= 6
interacted Ato.Fun
***** (s,s) *****
* 9.45 9.45 13.36 9.45 9.45 11.97
In MltInt: A
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
In MltInt: RB
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
In MltInt: Ccoor
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 12.6668909051502769
In MltInt: Kappa
mat. size = 4x 4
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In MltInt: Zeta
mat. size = 4x 4
26.0199999999999996 14.9719999999999995 13.4545999999999992 13.1319999999999997
14.9719999999999995 3.9239999999999999 2.4066000000000001 2.0840000000000001
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In MltInt: P
mat. size = 16x 3
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9.4486306231288513 9.4486306231288513 12.1534268009905144
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In MltInt: la,lb= 0 0
Primitive Integrals
mat. size = 16x 6
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nSO= 18
nSO= 18
interacted Ato.Fun
***** (s,p) *****
* 9.45 9.45 13.36 9.45 9.45 11.97
In MltInt: A
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
In MltInt: RB
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
In MltInt: Ccoor
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 12.6668909051502769
In MltInt: Kappa
mat. size = 4x 1
0.2635538062282246
0.3579571125650107
0.5860708904435877
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In MltInt: Zeta
mat. size = 4x 1
13.7370000000000001
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1.1716000000000000
0.8490000000000000
In MltInt: P
mat. size = 4x 3
9.4486306231288495 9.4486306231288495 13.2890748416129654
9.4486306231288513 9.4486306231288513 12.9864729682622073
9.4486306231288495 9.4486306231288495 12.4991683113474590
9.4486306231288513 9.4486306231288513 12.1710367862646809
In MltInt: la,lb= 0 1
Primitive Integrals
mat. size = 4x 18
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nSO= 6
nSO= 6
interacted Ato.Fun
***** (s,s) *****
* 9.45 9.45 13.36 9.45 9.45 13.36
In MltInt: A
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
In MltInt: RB
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
In MltInt: Ccoor
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 12.6668909051502769
In MltInt: Kappa
mat. size = 4x 4
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In MltInt: Zeta
mat. size = 4x 4
26.0199999999999996 14.9719999999999995 13.4545999999999992 13.1319999999999997
14.9719999999999995 3.9239999999999999 2.4066000000000001 2.0840000000000001
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13.1319999999999997 2.0840000000000001 0.5666000000000000 0.2440000000000000
In MltInt: P
mat. size = 16x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
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9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
In MltInt: la,lb= 0 0
Primitive Integrals
mat. size = 16x 6
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nSO= 18
nSO= 18
interacted Ato.Fun
***** (p,s) *****
* 9.45 9.45 13.36 9.45 9.45 11.97
In MltInt: A
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
In MltInt: RB
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
In MltInt: Ccoor
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 12.6668909051502769
In MltInt: Kappa
mat. size = 1x 4
0.2635538062282246 0.3579571125650107 0.5860708904435877 0.8168258096339932
In MltInt: Zeta
mat. size = 1x 4
13.7370000000000001 2.6890000000000001 1.1716000000000000 0.8490000000000000
In MltInt: P
mat. size = 4x 3
9.4486306231288495 9.4486306231288495 12.0447069686875867
9.4486306231288513 9.4486306231288513 12.3473088420383483
9.4486306231288495 9.4486306231288495 12.8346134989530913
9.4486306231288513 9.4486306231288513 13.1627450240358694
In MltInt: la,lb= 1 0
Primitive Integrals
mat. size = 4x 18
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nSO= 54
nSO= 54
interacted Ato.Fun
***** (p,p) *****
* 9.45 9.45 13.36 9.45 9.45 11.97
In MltInt: A
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
In MltInt: RB
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
In MltInt: Ccoor
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 12.6668909051502769
In MltInt: Kappa
mat. size = 1x 1
0.4945995394780999
In MltInt: Zeta
mat. size = 1x 1
1.4540000000000000
In MltInt: P
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 12.6668909051502769
In MltInt: la,lb= 1 1
Primitive Integrals
mat. size = 1x 54
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nSO= 18
nSO= 18
interacted Ato.Fun
***** (p,s) *****
* 9.45 9.45 13.36 9.45 9.45 13.36
In MltInt: A
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
In MltInt: RB
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
In MltInt: Ccoor
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 12.6668909051502769
In MltInt: Kappa
mat. size = 1x 4
1.0000000000000000 1.0000000000000000 1.0000000000000000 1.0000000000000000
In MltInt: Zeta
mat. size = 1x 4
13.7370000000000001 2.6890000000000001 1.1716000000000000 0.8490000000000000
In MltInt: P
mat. size = 4x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
In MltInt: la,lb= 1 0
Primitive Integrals
mat. size = 4x 18
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nSO= 36
nSO= 36
interacted Ato.Fun
***** (p,p) *****
* 9.45 9.45 13.36 9.45 9.45 13.36
In MltInt: A
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
In MltInt: RB
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
In MltInt: Ccoor
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 12.6668909051502769
In MltInt: Kappa
mat. size = 1x 1
1.0000000000000000
In MltInt: Zeta
mat. size = 1x 1
1.4540000000000000
In MltInt: P
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
In MltInt: la,lb= 1 1
Primitive Integrals
mat. size = 1x 54
1.1267061103863631 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.3755687034621211
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nSO= 1
nSO= 1
interacted Ato.Fun
***** (s,s) *****
* 9.45 9.45 11.97 9.45 9.45 11.97
In KnEInt: A
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
In KnEInt: RB
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
In KnEInt: Ccoor
mat. size = 1x 3
0.0000000000000000 0.0000000000000000 0.0000000000000000
In KnEInt: P
mat. size = 16x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
In KnEInt: la,lb= 0 0
Primitive Integrals
mat. size = 16x 1
0.8187143948209502
0.4916123871460840
0.1455177065876421
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0.0424283366233177
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nSO= 3
nSO= 3
interacted Ato.Fun
***** (p,s) *****
* 9.45 9.45 11.97 9.45 9.45 11.97
In KnEInt: A
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
In KnEInt: RB
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
In KnEInt: Ccoor
mat. size = 1x 3
0.0000000000000000 0.0000000000000000 0.0000000000000000
In KnEInt: P
mat. size = 4x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
In KnEInt: la,lb= 1 0
Primitive Integrals
mat. size = 4x 3
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.0000000000000000
nSO= 6
nSO= 6
interacted Ato.Fun
***** (p,p) *****
* 9.45 9.45 11.97 9.45 9.45 11.97
In KnEInt: A
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
In KnEInt: RB
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
In KnEInt: Ccoor
mat. size = 1x 3
0.0000000000000000 0.0000000000000000 0.0000000000000000
In KnEInt: P
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
In KnEInt: la,lb= 1 1
Primitive Integrals
mat. size = 1x 9
1.9849895127213091 0.0000000000000000 0.0000000000000000 0.0000000000000000 1.9849895127213091
0.0000000000000000 0.0000000000000000 0.0000000000000000 1.9849895127213091
nSO= 1
nSO= 1
interacted Ato.Fun
***** (s,s) *****
* 9.45 9.45 13.36 9.45 9.45 11.97
In KnEInt: A
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
In KnEInt: RB
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
In KnEInt: Ccoor
mat. size = 1x 3
0.0000000000000000 0.0000000000000000 0.0000000000000000
In KnEInt: P
mat. size = 16x 3
9.4486306231288495 9.4486306231288495 12.6668909051502769
9.4486306231288513 9.4486306231288513 12.1534268009905144
9.4486306231288513 9.4486306231288513 12.0170429330004307
9.4486306231288513 9.4486306231288513 11.9839849592074028
9.4486306231288513 9.4486306231288513 13.1803550093100412
9.4486306231288495 9.4486306231288495 12.6668909051502752
9.4486306231288513 9.4486306231288513 12.2281557773320451
9.4486306231288513 9.4486306231288513 12.0525260708691579
9.4486306231288513 9.4486306231288513 13.3167388773001232
9.4486306231288513 9.4486306231288513 13.1056260329685106
9.4486306231288513 9.4486306231288513 12.6668909051502752
9.4486306231288513 9.4486306231288513 12.2707095496358214
9.4486306231288513 9.4486306231288513 13.3497968510931511
9.4486306231288513 9.4486306231288513 13.2812557394313959
9.4486306231288513 9.4486306231288513 13.0630722606647307
9.4486306231288495 9.4486306231288495 12.6668909051502752
In KnEInt: la,lb= 0 0
Primitive Integrals
mat. size = 16x 1
-0.0000204567069770
-0.0217399174668813
0.0281573756008901
0.0283338320311543
-0.0217399174668810
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0.4276040334877498
0.4348485056899828
0.0281573756008901
0.4276040334877518
2.0529567243713291
2.7300025454204024
0.0283338320311543
0.4348485056899828
2.7300025454204007
6.9207842101975521
nSO= 3
nSO= 3
interacted Ato.Fun
***** (s,p) *****
* 9.45 9.45 13.36 9.45 9.45 11.97
In KnEInt: A
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
In KnEInt: RB
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
In KnEInt: Ccoor
mat. size = 1x 3
0.0000000000000000 0.0000000000000000 0.0000000000000000
In KnEInt: P
mat. size = 4x 3
9.4486306231288495 9.4486306231288495 13.2890748416129654
9.4486306231288513 9.4486306231288513 12.9864729682622073
9.4486306231288495 9.4486306231288495 12.4991683113474590
9.4486306231288513 9.4486306231288513 12.1710367862646809
In KnEInt: la,lb= 0 1
Primitive Integrals
mat. size = 4x 3
0.0000000000000000 0.0000000000000000 0.0610257718078790
0.0000000000000000 0.0000000000000000 0.7171145244767406
0.0000000000000000 0.0000000000000000 1.4740111815534049
0.0000000000000000 0.0000000000000000 0.5581943212293142
nSO= 1
nSO= 1
interacted Ato.Fun
***** (s,s) *****
* 9.45 9.45 13.36 9.45 9.45 13.36
In KnEInt: A
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
In KnEInt: RB
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
In KnEInt: Ccoor
mat. size = 1x 3
0.0000000000000000 0.0000000000000000 0.0000000000000000
In KnEInt: P
mat. size = 16x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
In KnEInt: la,lb= 0 0
Primitive Integrals
mat. size = 16x 1
0.8187143948209502
0.4916123871460840
0.1455177065876421
0.0424283366233177
0.4916123871460840
2.1082473984171997
1.6218278141899332
0.6377648958257829
0.1455177065876421
1.6218278141899332
4.4288028245443112
3.7495912524904886
0.0424283366233177
0.6377648958257829
3.7495912524904886
8.4545628947004250
nSO= 3
nSO= 3
interacted Ato.Fun
***** (p,s) *****
* 9.45 9.45 13.36 9.45 9.45 11.97
In KnEInt: A
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
In KnEInt: RB
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
In KnEInt: Ccoor
mat. size = 1x 3
0.0000000000000000 0.0000000000000000 0.0000000000000000
In KnEInt: P
mat. size = 4x 3
9.4486306231288495 9.4486306231288495 12.0447069686875867
9.4486306231288513 9.4486306231288513 12.3473088420383483
9.4486306231288495 9.4486306231288495 12.8346134989530913
9.4486306231288513 9.4486306231288513 13.1627450240358694
In KnEInt: la,lb= 1 0
Primitive Integrals
mat. size = 4x 3
0.0000000000000000 0.0000000000000000 -0.0610257718078800
0.0000000000000000 0.0000000000000000 -0.7171145244767395
0.0000000000000000 0.0000000000000000 -1.4740111815534098
0.0000000000000000 0.0000000000000000 -0.5581943212293210
nSO= 9
nSO= 9
interacted Ato.Fun
***** (p,p) *****
* 9.45 9.45 13.36 9.45 9.45 11.97
In KnEInt: A
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
In KnEInt: RB
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
In KnEInt: Ccoor
mat. size = 1x 3
0.0000000000000000 0.0000000000000000 0.0000000000000000
In KnEInt: P
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 12.6668909051502769
In KnEInt: la,lb= 1 1
Primitive Integrals
mat. size = 1x 9
0.7053043953168293 0.0000000000000000 -0.0000000000000000 0.0000000000000000 0.7053043953168293
-0.0000000000000000 0.0000000000000000 0.0000000000000000 -0.8407148700933526
nSO= 3
nSO= 3
interacted Ato.Fun
***** (p,s) *****
* 9.45 9.45 13.36 9.45 9.45 13.36
In KnEInt: A
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
In KnEInt: RB
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
In KnEInt: Ccoor
mat. size = 1x 3
0.0000000000000000 0.0000000000000000 0.0000000000000000
In KnEInt: P
mat. size = 4x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
In KnEInt: la,lb= 1 0
Primitive Integrals
mat. size = 4x 3
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.0000000000000000
nSO= 6
nSO= 6
interacted Ato.Fun
***** (p,p) *****
* 9.45 9.45 13.36 9.45 9.45 13.36
In KnEInt: A
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
In KnEInt: RB
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
In KnEInt: Ccoor
mat. size = 1x 3
0.0000000000000000 0.0000000000000000 0.0000000000000000
In KnEInt: P
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
In KnEInt: la,lb= 1 1
Primitive Integrals
mat. size = 1x 9
1.9849895127213091 0.0000000000000000 0.0000000000000000 0.0000000000000000 1.9849895127213091
0.0000000000000000 0.0000000000000000 0.0000000000000000 1.9849895127213091
nSO= 1
nSO= 1
interacted Ato.Fun
***** (s,s) *****
* 9.45 9.45 11.97 9.45 9.45 11.97
Primitive Integrals
mat. size = 16x 1
-0.2716210801560895
-0.4887291123874214
-0.5480657560311619
-0.5625436144443838
-0.4887291123874214
-2.1159181901866271
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-0.5480657560311619
-3.6801108571071079
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-0.5625436144443838
-4.3389569915892583
-19.1716139027206971
-47.9610825142058843
nSO= 3
nSO= 3
interacted Ato.Fun
***** (p,s) *****
* 9.45 9.45 11.97 9.45 9.45 11.97
Primitive Integrals
mat. size = 4x 3
0.0000000000000000 0.0000000000000000 -0.0020553822183336
0.0000000000000000 0.0000000000000000 -0.1193796541062494
0.0000000000000000 0.0000000000000000 -0.7654202399384060
0.0000000000000000 0.0000000000000000 -1.4085697641421027
nSO= 6
nSO= 6
interacted Ato.Fun
***** (p,p) *****
* 9.45 9.45 11.97 9.45 9.45 11.97
Primitive Integrals
mat. size = 1x 9
-1.6405168348018875 0.0000000000000000 0.0000000000000000 0.0000000000000000 -1.6405168348018875
0.0000000000000000 0.0000000000000000 0.0000000000000000 -1.9148736578931094
nSO= 1
nSO= 1
interacted Ato.Fun
***** (s,s) *****
* 9.45 9.45 13.36 9.45 9.45 11.97
Primitive Integrals
mat. size = 16x 1
-0.0000004072082912
-0.0161518780088995
-0.2376526175433448
-0.4454835127915123
-0.0161518780088995
-0.2921915822025096
-1.8716007813260069
-3.5250251680426086
-0.2376526175433448
-1.8716007813260069
-8.0237875264421810
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-0.4454835127915123
-3.5250251680426086
-16.5573441508722610
-44.0226813297868489
nSO= 3
nSO= 3
interacted Ato.Fun
***** (s,p) *****
* 9.45 9.45 13.36 9.45 9.45 11.97
Primitive Integrals
mat. size = 4x 3
0.0000000000000002 0.0000000000000002 -0.1860745714976694
0.0000000000000000 0.0000000000000000 -1.2099275307875574
0.0000000000000067 0.0000000000000067 -2.8698981208240895
0.0000000000000000 0.0000000000000000 -2.8847039598180695
nSO= 1
nSO= 1
interacted Ato.Fun
***** (s,s) *****
* 9.45 9.45 13.36 9.45 9.45 13.36
Primitive Integrals
mat. size = 16x 1
-0.2716210801560895
-0.4887291123874214
-0.5480657560311619
-0.5625436144443838
-0.4887291123874214
-2.1159181901866271
-3.6801108571071079
-4.3389569915892583
-0.5480657560311619
-3.6801108571071079
-11.5351177909126541
-19.1716139027206971
-0.5625436144443838
-4.3389569915892583
-19.1716139027206971
-47.9610825142058843
nSO= 3
nSO= 3
interacted Ato.Fun
***** (p,s) *****
* 9.45 9.45 13.36 9.45 9.45 11.97
Primitive Integrals
mat. size = 4x 3
0.0000000000000002 0.0000000000000002 0.1860745714976697
0.0000000000000000 0.0000000000000000 1.2099275307875552
0.0000000000000067 0.0000000000000067 2.8698981208241063
0.0000000000000000 0.0000000000000000 2.8847039598181010
nSO= 9
nSO= 9
interacted Ato.Fun
***** (p,p) *****
* 9.45 9.45 13.36 9.45 9.45 11.97
Primitive Integrals
mat. size = 1x 9
-0.8603688673451078 0.0000000000000000 0.0000000000000000 0.0000000000000000 -0.8603688673451078
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5578615990650204
nSO= 3
nSO= 3
interacted Ato.Fun
***** (p,s) *****
* 9.45 9.45 13.36 9.45 9.45 13.36
Primitive Integrals
mat. size = 4x 3
0.0000000000000000 0.0000000000000000 0.0020553822183336
0.0000000000000000 0.0000000000000000 0.1193796541062494
0.0000000000000000 0.0000000000000000 0.7654202399384060
0.0000000000000000 0.0000000000000000 1.4085697641421027
nSO= 6
nSO= 6
interacted Ato.Fun
***** (p,p) *****
* 9.45 9.45 13.36 9.45 9.45 13.36
Primitive Integrals
mat. size = 1x 9
-1.6405168348018875 0.0000000000000000 0.0000000000000000 0.0000000000000000 -1.6405168348018875
0.0000000000000000 0.0000000000000000 0.0000000000000000 -1.9148736578931094
nSO= 1
nSO= 1
interacted Ato.Fun
***** (s,s) *****
* 9.45 9.45 11.97 9.45 9.45 11.97
Primitive Integrals
mat. size = 16x 1
0.0000000000000000
0.0000000000000000
0.0000000000000000
0.0000000000000000
0.0000000000000000
0.0000000000000000
0.0000000000000000
0.0000000000000000
0.0000000000000000
0.0000000000000000
0.0000000000000000
0.0000000000000000
0.0000000000000000
0.0000000000000000
0.0000000000000000
0.0000000000000000
nSO= 3
nSO= 3
interacted Ato.Fun
***** (p,s) *****
* 9.45 9.45 11.97 9.45 9.45 11.97
Primitive Integrals
mat. size = 4x 3
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.0000000000000000
nSO= 6
nSO= 6
interacted Ato.Fun
***** (p,p) *****
* 9.45 9.45 11.97 9.45 9.45 11.97
Primitive Integrals
mat. size = 1x 9
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
nSO= 1
nSO= 1
interacted Ato.Fun
***** (s,s) *****
* 9.45 9.45 13.36 9.45 9.45 11.97
Primitive Integrals
mat. size = 16x 1
0.0000000000000000
0.0000000000000000
0.0000000000000000
0.0000000000000000
0.0000000000000000
0.0000000000000000
0.0000000000000000
0.0000000000000000
0.0000000000000000
0.0000000000000000
0.0000000000000000
0.0000000000000000
0.0000000000000000
0.0000000000000000
0.0000000000000000
0.0000000000000000
nSO= 3
nSO= 3
interacted Ato.Fun
***** (s,p) *****
* 9.45 9.45 13.36 9.45 9.45 11.97
Primitive Integrals
mat. size = 4x 3
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.0000000000000000
nSO= 1
nSO= 1
interacted Ato.Fun
***** (s,s) *****
* 9.45 9.45 13.36 9.45 9.45 13.36
Primitive Integrals
mat. size = 16x 1
0.0000000000000000
0.0000000000000000
0.0000000000000000
0.0000000000000000
0.0000000000000000
0.0000000000000000
0.0000000000000000
0.0000000000000000
0.0000000000000000
0.0000000000000000
0.0000000000000000
0.0000000000000000
0.0000000000000000
0.0000000000000000
0.0000000000000000
0.0000000000000000
nSO= 3
nSO= 3
interacted Ato.Fun
***** (p,s) *****
* 9.45 9.45 13.36 9.45 9.45 11.97
Primitive Integrals
mat. size = 4x 3
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.0000000000000000
nSO= 9
nSO= 9
interacted Ato.Fun
***** (p,p) *****
* 9.45 9.45 13.36 9.45 9.45 11.97
Primitive Integrals
mat. size = 1x 9
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
nSO= 3
nSO= 3
interacted Ato.Fun
***** (p,s) *****
* 9.45 9.45 13.36 9.45 9.45 13.36
Primitive Integrals
mat. size = 4x 3
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.0000000000000000
nSO= 6
nSO= 6
interacted Ato.Fun
***** (p,p) *****
* 9.45 9.45 13.36 9.45 9.45 13.36
Primitive Integrals
mat. size = 1x 9
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
nSO= 1
nSO= 1
interacted Ato.Fun
***** (s,s) *****
* 9.45 9.45 11.97 9.45 9.45 11.97
Primitive Integrals
mat. size = 16x 1
-0.2716210801560895
-0.4887291123874214
-0.5480657560311619
-0.5625436144443838
-0.4887291123874214
-2.1159181901866271
-3.6801108571071079
-4.3389569915892583
-0.5480657560311619
-3.6801108571071079
-11.5351177909126541
-19.1716139027206971
-0.5625436144443838
-4.3389569915892583
-19.1716139027206971
-47.9610825142058843
nSO= 3
nSO= 3
interacted Ato.Fun
***** (p,s) *****
* 9.45 9.45 11.97 9.45 9.45 11.97
Primitive Integrals
mat. size = 4x 3
0.0000000000000000 0.0000000000000000 -0.0020553822183336
0.0000000000000000 0.0000000000000000 -0.1193796541062494
0.0000000000000000 0.0000000000000000 -0.7654202399384060
0.0000000000000000 0.0000000000000000 -1.4085697641421027
nSO= 6
nSO= 6
interacted Ato.Fun
***** (p,p) *****
* 9.45 9.45 11.97 9.45 9.45 11.97
Primitive Integrals
mat. size = 1x 9
-1.6405168348018875 0.0000000000000000 0.0000000000000000 0.0000000000000000 -1.6405168348018875
0.0000000000000000 0.0000000000000000 0.0000000000000000 -1.9148736578931094
nSO= 1
nSO= 1
interacted Ato.Fun
***** (s,s) *****
* 9.45 9.45 13.36 9.45 9.45 11.97
Primitive Integrals
mat. size = 16x 1
-0.0000004072082912
-0.0161518780088995
-0.2376526175433448
-0.4454835127915123
-0.0161518780088995
-0.2921915822025096
-1.8716007813260069
-3.5250251680426086
-0.2376526175433448
-1.8716007813260069
-8.0237875264421810
-16.5573441508722574
-0.4454835127915123
-3.5250251680426086
-16.5573441508722610
-44.0226813297868489
nSO= 3
nSO= 3
interacted Ato.Fun
***** (s,p) *****
* 9.45 9.45 13.36 9.45 9.45 11.97
Primitive Integrals
mat. size = 4x 3
0.0000000000000002 0.0000000000000002 -0.1860745714976694
0.0000000000000000 0.0000000000000000 -1.2099275307875574
0.0000000000000067 0.0000000000000067 -2.8698981208240895
0.0000000000000000 0.0000000000000000 -2.8847039598180695
nSO= 1
nSO= 1
interacted Ato.Fun
***** (s,s) *****
* 9.45 9.45 13.36 9.45 9.45 13.36
Primitive Integrals
mat. size = 16x 1
-0.2716210801560895
-0.4887291123874214
-0.5480657560311619
-0.5625436144443838
-0.4887291123874214
-2.1159181901866271
-3.6801108571071079
-4.3389569915892583
-0.5480657560311619
-3.6801108571071079
-11.5351177909126541
-19.1716139027206971
-0.5625436144443838
-4.3389569915892583
-19.1716139027206971
-47.9610825142058843
nSO= 3
nSO= 3
interacted Ato.Fun
***** (p,s) *****
* 9.45 9.45 13.36 9.45 9.45 11.97
Primitive Integrals
mat. size = 4x 3
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0.0000000000000000 0.0000000000000000 1.2099275307875552
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nSO= 9
interacted Ato.Fun
***** (p,p) *****
* 9.45 9.45 13.36 9.45 9.45 11.97
Primitive Integrals
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nSO= 3
interacted Ato.Fun
***** (p,s) *****
* 9.45 9.45 13.36 9.45 9.45 13.36
Primitive Integrals
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nSO= 6
interacted Ato.Fun
***** (p,p) *****
* 9.45 9.45 13.36 9.45 9.45 13.36
Primitive Integrals
mat. size = 1x 9
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nSO= 3
nSO= 3
interacted Ato.Fun
***** (s,s) *****
* 9.45 9.45 11.97 9.45 9.45 11.97
In VeInt: A
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
In VeInt: RB
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
In VeInt: Ccoor
mat. size = 1x 3
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In VeInt: P
mat. size = 16x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
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9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
In VeInt: la,lb= 0 0
Primitive Integrals
mat. size = 16x 3
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nSO= 9
nSO= 9
interacted Ato.Fun
***** (p,s) *****
* 9.45 9.45 11.97 9.45 9.45 11.97
In VeInt: A
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
In VeInt: RB
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
In VeInt: Ccoor
mat. size = 1x 3
0.0000000000000000 0.0000000000000000 0.0000000000000000
In VeInt: P
mat. size = 4x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
9.4486306231288513 9.4486306231288513 11.9710559515405759
In VeInt: la,lb= 1 0
Primitive Integrals
mat. size = 4x 9
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nSO= 18
nSO= 18
interacted Ato.Fun
***** (p,p) *****
* 9.45 9.45 11.97 9.45 9.45 11.97
In VeInt: A
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
In VeInt: RB
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
In VeInt: Ccoor
mat. size = 1x 3
0.0000000000000000 0.0000000000000000 0.0000000000000000
In VeInt: P
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
In VeInt: la,lb= 1 1
Primitive Integrals
mat. size = 1x 27
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nSO= 3
nSO= 3
interacted Ato.Fun
***** (s,s) *****
* 9.45 9.45 13.36 9.45 9.45 11.97
In VeInt: A
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
In VeInt: RB
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
In VeInt: Ccoor
mat. size = 1x 3
0.0000000000000000 0.0000000000000000 0.0000000000000000
In VeInt: P
mat. size = 16x 3
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9.4486306231288513 9.4486306231288513 12.1534268009905144
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9.4486306231288513 9.4486306231288513 13.0630722606647307
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In VeInt: la,lb= 0 0
Primitive Integrals
mat. size = 16x 3
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nSO= 9
nSO= 9
interacted Ato.Fun
***** (s,p) *****
* 9.45 9.45 13.36 9.45 9.45 11.97
In VeInt: A
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
In VeInt: RB
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
In VeInt: Ccoor
mat. size = 1x 3
0.0000000000000000 0.0000000000000000 0.0000000000000000
In VeInt: P
mat. size = 4x 3
9.4486306231288495 9.4486306231288495 13.2890748416129654
9.4486306231288513 9.4486306231288513 12.9864729682622073
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9.4486306231288513 9.4486306231288513 12.1710367862646809
In VeInt: la,lb= 0 1
Primitive Integrals
mat. size = 4x 9
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nSO= 3
nSO= 3
interacted Ato.Fun
***** (s,s) *****
* 9.45 9.45 13.36 9.45 9.45 13.36
In VeInt: A
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
In VeInt: RB
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
In VeInt: Ccoor
mat. size = 1x 3
0.0000000000000000 0.0000000000000000 0.0000000000000000
In VeInt: P
mat. size = 16x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
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9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
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9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
In VeInt: la,lb= 0 0
Primitive Integrals
mat. size = 16x 3
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nSO= 9
nSO= 9
interacted Ato.Fun
***** (p,s) *****
* 9.45 9.45 13.36 9.45 9.45 11.97
In VeInt: A
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
In VeInt: RB
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
In VeInt: Ccoor
mat. size = 1x 3
0.0000000000000000 0.0000000000000000 0.0000000000000000
In VeInt: P
mat. size = 4x 3
9.4486306231288495 9.4486306231288495 12.0447069686875867
9.4486306231288513 9.4486306231288513 12.3473088420383483
9.4486306231288495 9.4486306231288495 12.8346134989530913
9.4486306231288513 9.4486306231288513 13.1627450240358694
In VeInt: la,lb= 1 0
Primitive Integrals
mat. size = 4x 9
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0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0455067763419013
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nSO= 27
nSO= 27
interacted Ato.Fun
***** (p,p) *****
* 9.45 9.45 13.36 9.45 9.45 11.97
In VeInt: A
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
In VeInt: RB
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 11.9710559515405759
In VeInt: Ccoor
mat. size = 1x 3
0.0000000000000000 0.0000000000000000 0.0000000000000000
In VeInt: P
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 12.6668909051502769
In VeInt: la,lb= 1 1
Primitive Integrals
mat. size = 1x 27
0.0000000000000000 0.0000000000000000 -0.5465226329631886 0.0000000000000000 0.0000000000000000
0.0000000000000000 -0.5465226329631887 0.0000000000000000 0.0000000000000000 0.0000000000000000
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nSO= 9
nSO= 9
interacted Ato.Fun
***** (p,s) *****
* 9.45 9.45 13.36 9.45 9.45 13.36
In VeInt: A
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
In VeInt: RB
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
In VeInt: Ccoor
mat. size = 1x 3
0.0000000000000000 0.0000000000000000 0.0000000000000000
In VeInt: P
mat. size = 4x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
9.4486306231288513 9.4486306231288513 13.3627258587599780
In VeInt: la,lb= 1 0
Primitive Integrals
mat. size = 4x 9
-0.1035791541098471 0.0000000000000000 0.0000000000000000 0.0000000000000000 -0.1035791541098471
0.0000000000000000 0.0000000000000000 0.0000000000000000 -0.1035791541098471
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0.0000000000000000 0.0000000000000000 0.0000000000000000 -1.0228581598691149
nSO= 18
nSO= 18
interacted Ato.Fun
***** (p,p) *****
* 9.45 9.45 13.36 9.45 9.45 13.36
In VeInt: A
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
In VeInt: RB
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
In VeInt: Ccoor
mat. size = 1x 3
0.0000000000000000 0.0000000000000000 0.0000000000000000
In VeInt: P
mat. size = 1x 3
9.4486306231288513 9.4486306231288513 13.3627258587599780
In VeInt: la,lb= 1 1
Primitive Integrals
mat. size = 1x 27
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
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nSO= 3
nSO= 3
interacted Ato.Fun
***** (s,s) *****
* 9.45 9.45 11.97 9.45 9.45 11.97
In Util2 la,lb= 0 0
Final ( 1, 1,x)
mat. size = 16x 1
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Final ( 1, 1,y)
mat. size = 16x 1
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Final ( 1, 1,z)
mat. size = 16x 1
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0.0000000000000000
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Primitive Integrals
mat. size = 16x 3
0.0000000000000000 0.0000000000000000 0.0000000000000000
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nSO= 9
nSO= 9
interacted Ato.Fun
***** (p,s) *****
* 9.45 9.45 11.97 9.45 9.45 11.97
In Util2 la,lb= 1 0
Final ( 1, 1,x)
mat. size = 4x 1
0.0000000000000000
0.0000000000000000
0.0000000000000000
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Final ( 1, 1,y)
mat. size = 4x 1
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Final ( 1, 1,z)
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Final ( 2, 1,x)
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0.0720739958949575
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1.1594502020435586
0.7117404602218298
Final ( 2, 1,y)
mat. size = 4x 1
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Final ( 2, 1,z)
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Final ( 3, 1,x)
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Final ( 3, 1,y)
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Final ( 3, 1,z)
mat. size = 4x 1
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Primitive Integrals
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nSO= 18
nSO= 18
interacted Ato.Fun
***** (p,p) *****
* 9.45 9.45 11.97 9.45 9.45 11.97
In Util2 la,lb= 1 1
Final ( 1, 1,x)
mat. size = 1x 1
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Final ( 1, 1,y)
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Final ( 1, 1,z)
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Final ( 1, 2,x)
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Final ( 1, 2,y)
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Final ( 1, 2,z)
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Final ( 1, 3,x)
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Final ( 1, 3,y)
mat. size = 1x 1
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Final ( 1, 3,z)
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Final ( 2, 1,x)
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Final ( 2, 1,y)
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Final ( 2, 1,z)
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Final ( 2, 2,x)
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Final ( 2, 2,y)
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Final ( 2, 2,z)
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Final ( 2, 3,x)
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Final ( 2, 3,y)
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Final ( 2, 3,z)
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Final ( 3, 1,x)
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Final ( 3, 1,y)
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Final ( 3, 1,z)
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Final ( 3, 2,x)
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Final ( 3, 2,y)
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Final ( 3, 2,z)
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nSO= 3
interacted Ato.Fun
***** (s,s) *****
* 9.45 9.45 13.36 9.45 9.45 11.97
In Util2 la,lb= 0 0
Final ( 1, 1,x)
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nSO= 9
interacted Ato.Fun
***** (s,p) *****
* 9.45 9.45 13.36 9.45 9.45 11.97
In Util2 la,lb= 0 1
Final ( 1, 1,x)
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Final ( 1, 2,x)
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Primitive Integrals
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nSO= 3
interacted Ato.Fun
***** (s,s) *****
* 9.45 9.45 13.36 9.45 9.45 13.36
In Util2 la,lb= 0 0
Final ( 1, 1,x)
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Final ( 1, 1,y)
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Final ( 1, 1,z)
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Primitive Integrals
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nSO= 9
nSO= 9
interacted Ato.Fun
***** (p,s) *****
* 9.45 9.45 13.36 9.45 9.45 11.97
In Util2 la,lb= 1 0
Final ( 1, 1,x)
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Final ( 1, 1,y)
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Final ( 1, 1,z)
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Final ( 2, 1,x)
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Final ( 2, 1,y)
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Final ( 2, 1,z)
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Final ( 3, 1,x)
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Final ( 3, 1,y)
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Final ( 3, 1,z)
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Primitive Integrals
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nSO= 27
nSO= 27
interacted Ato.Fun
***** (p,p) *****
* 9.45 9.45 13.36 9.45 9.45 11.97
In Util2 la,lb= 1 1
Final ( 1, 1,x)
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Final ( 1, 1,y)
mat. size = 1x 1
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Final ( 1, 1,z)
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Final ( 1, 2,x)
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Final ( 1, 2,y)
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Final ( 1, 2,z)
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Final ( 1, 3,x)
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Final ( 1, 3,y)
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Final ( 1, 3,z)
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Final ( 2, 1,x)
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Final ( 2, 1,y)
mat. size = 1x 1
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Final ( 2, 1,z)
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Final ( 2, 2,x)
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Final ( 2, 2,y)
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Final ( 2, 2,z)
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Final ( 2, 3,x)
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Final ( 2, 3,y)
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Final ( 2, 3,z)
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Final ( 3, 1,x)
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Final ( 3, 1,y)
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Final ( 3, 1,z)
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Final ( 3, 2,x)
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Final ( 3, 2,y)
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Final ( 3, 2,z)
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Final ( 3, 3,x)
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Final ( 3, 3,y)
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Final ( 3, 3,z)
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Primitive Integrals
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nSO= 9
nSO= 9
interacted Ato.Fun
***** (p,s) *****
* 9.45 9.45 13.36 9.45 9.45 13.36
In Util2 la,lb= 1 0
Final ( 1, 1,x)
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Final ( 1, 1,y)
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Final ( 1, 1,z)
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Final ( 2, 1,x)
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Final ( 2, 1,y)
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Final ( 2, 1,z)
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Final ( 3, 1,x)
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Final ( 3, 1,y)
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Final ( 3, 1,z)
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Primitive Integrals
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nSO= 18
nSO= 18
interacted Ato.Fun
***** (p,p) *****
* 9.45 9.45 13.36 9.45 9.45 13.36
In Util2 la,lb= 1 1
Final ( 1, 1,x)
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Final ( 1, 1,y)
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Final ( 1, 1,z)
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Final ( 1, 2,x)
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Final ( 1, 2,y)
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Final ( 1, 2,z)
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Final ( 1, 3,x)
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Final ( 1, 3,y)
mat. size = 1x 1
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Final ( 1, 3,z)
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Final ( 2, 1,x)
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Final ( 2, 1,y)
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Final ( 2, 1,z)
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Final ( 2, 2,x)
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Final ( 2, 2,y)
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Final ( 2, 2,z)
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Final ( 2, 3,x)
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Final ( 2, 3,y)
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Final ( 2, 3,z)
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Final ( 3, 1,x)
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Final ( 3, 1,y)
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Final ( 3, 1,z)
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Final ( 3, 2,x)
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Final ( 3, 2,y)
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Final ( 3, 2,z)
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Final ( 3, 3,x)
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Final ( 3, 3,y)
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Final ( 3, 3,z)
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Primitive Integrals
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nSO= 6
nSO= 6
interacted Ato.Fun
***** (s,s) *****
* 9.45 9.45 11.97 9.45 9.45 11.97
In Util5 la,lb= 0 0
Final ( 1, 1,xx)
mat. size = 16x 1
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Final ( 1, 1,xy)
mat. size = 16x 1
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Final ( 1, 1,xz)
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Final ( 1, 1,yy)
mat. size = 16x 1
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Final ( 1, 1,yz)
mat. size = 16x 1
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Final ( 1, 1,zz)
mat. size = 16x 1
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0.0021741397193604
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Primitive Integrals
mat. size = 16x 6
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nSO= 18
nSO= 18
interacted Ato.Fun
***** (p,s) *****
* 9.45 9.45 11.97 9.45 9.45 11.97
In Util5 la,lb= 1 0
Final ( 1, 1,xx)
mat. size = 4x 1
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Final ( 1, 1,xy)
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Final ( 1, 1,xz)
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Final ( 1, 1,yy)
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Final ( 1, 1,yz)
mat. size = 4x 1
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Final ( 1, 1,zz)
mat. size = 4x 1
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Final ( 2, 1,xx)
mat. size = 4x 1
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Final ( 2, 1,xy)
mat. size = 4x 1
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Final ( 2, 1,xz)
mat. size = 4x 1
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Final ( 2, 1,yy)
mat. size = 4x 1
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Final ( 2, 1,yz)
mat. size = 4x 1
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Final ( 2, 1,zz)
mat. size = 4x 1
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Final ( 3, 1,xx)
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Final ( 3, 1,xy)
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Final ( 3, 1,xz)
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Final ( 3, 1,yy)
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Final ( 3, 1,yz)
mat. size = 4x 1
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Final ( 3, 1,zz)
mat. size = 4x 1
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Primitive Integrals
mat. size = 4x 18
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nSO= 36
nSO= 36
interacted Ato.Fun
***** (p,p) *****
* 9.45 9.45 11.97 9.45 9.45 11.97
In Util5 la,lb= 1 1
Final ( 1, 1,xx)
mat. size = 1x 1
1.0921537896678517
Final ( 1, 1,xy)
mat. size = 1x 1
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Final ( 1, 1,xz)
mat. size = 1x 1
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Final ( 1, 1,yy)
mat. size = 1x 1
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Final ( 1, 1,yz)
mat. size = 1x 1
0.0000000000000000
Final ( 1, 1,zz)
mat. size = 1x 1
1.0921537896678468
Final ( 1, 2,xx)
mat. size = 1x 1
0.0000000000000000
Final ( 1, 2,xy)
mat. size = 1x 1
0.0000000000000022
Final ( 1, 2,xz)
mat. size = 1x 1
0.0000000000000000
Final ( 1, 2,yy)
mat. size = 1x 1
0.0000000000000000
Final ( 1, 2,yz)
mat. size = 1x 1
0.0000000000000000
Final ( 1, 2,zz)
mat. size = 1x 1
0.0000000000000000
Final ( 1, 3,xx)
mat. size = 1x 1
0.0000000000000000
Final ( 1, 3,xy)
mat. size = 1x 1
0.0000000000000000
Final ( 1, 3,xz)
mat. size = 1x 1
0.0000000000000022
Final ( 1, 3,yy)
mat. size = 1x 1
0.0000000000000000
Final ( 1, 3,yz)
mat. size = 1x 1
0.0000000000000000
Final ( 1, 3,zz)
mat. size = 1x 1
0.0000000000000000
Final ( 2, 1,xx)
mat. size = 1x 1
0.0000000000000000
Final ( 2, 1,xy)
mat. size = 1x 1
0.0000000000000022
Final ( 2, 1,xz)
mat. size = 1x 1
0.0000000000000000
Final ( 2, 1,yy)
mat. size = 1x 1
0.0000000000000000
Final ( 2, 1,yz)
mat. size = 1x 1
0.0000000000000000
Final ( 2, 1,zz)
mat. size = 1x 1
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Final ( 2, 2,xx)
mat. size = 1x 1
1.0921537896678468
Final ( 2, 2,xy)
mat. size = 1x 1
0.0000000000000000
Final ( 2, 2,xz)
mat. size = 1x 1
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Final ( 2, 2,yy)
mat. size = 1x 1
1.0921537896678521
Final ( 2, 2,yz)
mat. size = 1x 1
0.0000000000000000
Final ( 2, 2,zz)
mat. size = 1x 1
1.0921537896678470
Final ( 2, 3,xx)
mat. size = 1x 1
0.0000000000000000
Final ( 2, 3,xy)
mat. size = 1x 1
0.0000000000000000
Final ( 2, 3,xz)
mat. size = 1x 1
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Final ( 2, 3,yy)
mat. size = 1x 1
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Final ( 2, 3,yz)
mat. size = 1x 1
0.0000000000000024
Final ( 2, 3,zz)
mat. size = 1x 1
0.0000000000000000
Final ( 3, 1,xx)
mat. size = 1x 1
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Final ( 3, 1,xy)
mat. size = 1x 1
0.0000000000000000
Final ( 3, 1,xz)
mat. size = 1x 1
0.0000000000000022
Final ( 3, 1,yy)
mat. size = 1x 1
0.0000000000000000
Final ( 3, 1,yz)
mat. size = 1x 1
0.0000000000000000
Final ( 3, 1,zz)
mat. size = 1x 1
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Final ( 3, 2,xx)
mat. size = 1x 1
0.0000000000000000
Final ( 3, 2,xy)
mat. size = 1x 1
0.0000000000000000
Final ( 3, 2,xz)
mat. size = 1x 1
0.0000000000000000
Final ( 3, 2,yy)
mat. size = 1x 1
0.0000000000000000
Final ( 3, 2,yz)
mat. size = 1x 1
0.0000000000000024
Final ( 3, 2,zz)
mat. size = 1x 1
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Final ( 3, 3,xx)
mat. size = 1x 1
1.0921537896678468
Final ( 3, 3,xy)
mat. size = 1x 1
0.0000000000000000
Final ( 3, 3,xz)
mat. size = 1x 1
0.0000000000000000
Final ( 3, 3,yy)
mat. size = 1x 1
1.0921537896678470
Final ( 3, 3,yz)
mat. size = 1x 1
0.0000000000000000
Final ( 3, 3,zz)
mat. size = 1x 1
1.0921537896678521
Primitive Integrals
mat. size = 1x 54
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nSO= 6
nSO= 6
interacted Ato.Fun
***** (s,s) *****
* 9.45 9.45 13.36 9.45 9.45 11.97
In Util5 la,lb= 0 0
Final ( 1, 1,xx)
mat. size = 16x 1
0.0000001416749545
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Final ( 1, 1,xy)
mat. size = 16x 1
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Final ( 1, 1,xz)
mat. size = 16x 1
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Final ( 1, 1,yy)
mat. size = 16x 1
0.0000001416749545
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Final ( 1, 1,yz)
mat. size = 16x 1
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Final ( 1, 1,zz)
mat. size = 16x 1
0.0000001416749545
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0.0442634520532199
0.7555247805031347
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Primitive Integrals
mat. size = 16x 6
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17.0220465560546259 0.0000000000000000 0.0000000000000000 17.0220465560546259 0.0000000000000000
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0.0017203801505364 0.0000000000000000 0.0000000000000000 0.0017203801505364 0.0000000000000000
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41.0517701321769692 0.0000000000000000 -0.0000000000000122 41.0517701321769763 -0.0000000000000122
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nSO= 18
nSO= 18
interacted Ato.Fun
***** (s,p) *****
* 9.45 9.45 13.36 9.45 9.45 11.97
In Util5 la,lb= 0 1
Final ( 1, 1,xx)
mat. size = 4x 1
0.0000000000000001
0.0000000000000000
0.0000000000000035
0.0000000000000000
Final ( 1, 1,xy)
mat. size = 4x 1
0.0000000000000000
0.0000000000000000
0.0000000000000018
0.0000000000000000
Final ( 1, 1,xz)
mat. size = 4x 1
-0.0149742248047599
0.0186912073814771
1.0071001616775230
1.4099371802384624
Final ( 1, 1,yy)
mat. size = 4x 1
0.0000000000000000
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0.0000000000000000
0.0000000000000000
Final ( 1, 1,yz)
mat. size = 4x 1
0.0000000000000000
0.0000000000000000
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Final ( 1, 1,zz)
mat. size = 4x 1
0.0000000000000000
0.0000000000000000
0.0000000000000000
0.0000000000000000
Final ( 1, 2,xx)
mat. size = 4x 1
0.0000000000000000
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0.0000000000000000
0.0000000000000000
Final ( 1, 2,xy)
mat. size = 4x 1
0.0000000000000000
0.0000000000000000
0.0000000000000018
0.0000000000000000
Final ( 1, 2,xz)
mat. size = 4x 1
0.0000000000000000
0.0000000000000000
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Final ( 1, 2,yy)
mat. size = 4x 1
0.0000000000000001
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0.0000000000000000
Final ( 1, 2,yz)
mat. size = 4x 1
-0.0149742248047599
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Final ( 1, 2,zz)
mat. size = 4x 1
0.0000000000000000
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Final ( 1, 3,xx)
mat. size = 4x 1
0.0040211511434336
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Final ( 1, 3,xy)
mat. size = 4x 1
-0.0000000000000000
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Final ( 1, 3,xz)
mat. size = 4x 1
-0.0000000000000001
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Final ( 1, 3,yy)
mat. size = 4x 1
0.0040211511434336
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Final ( 1, 3,yz)
mat. size = 4x 1
-0.0000000000000001
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0.0000000000000000
Final ( 1, 3,zz)
mat. size = 4x 1
0.0646694727671313
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4.4758916756979410
Primitive Integrals
mat. size = 4x 18
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0.0000000000000000 -0.0149742248047599 0.0000000000000000 -0.0000000000000001 0.0000000000000000
0.0000000000000001 0.0040211511434336 0.0000000000000000 -0.0149742248047599 -0.0000000000000001
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0.0000000000000000 1.0071001616775230 0.0000000000000000 -0.0000000000000001 0.0000000000000000
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nSO= 6
nSO= 6
interacted Ato.Fun
***** (s,s) *****
* 9.45 9.45 13.36 9.45 9.45 13.36
In Util5 la,lb= 0 0
Final ( 1, 1,xx)
mat. size = 16x 1
0.0419530819790390
0.1670446439504197
0.2182001898150272
0.2318488340072019
0.0251915135611625
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0.0021741397193604
0.2167057070424000
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Final ( 1, 1,xy)
mat. size = 16x 1
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Final ( 1, 1,xz)
mat. size = 16x 1
0.0000000000000000
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Final ( 1, 1,yy)
mat. size = 16x 1
0.0419530819790390
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0.0251915135611625
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Final ( 1, 1,yz)
mat. size = 16x 1
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Final ( 1, 1,zz)
mat. size = 16x 1
0.0419530819790390
0.1670446439504197
0.2182001898150273
0.2318488340072019
0.0251915135611625
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0.0074567105604736
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20.4895696857403742
0.0021741397193604
0.2167057070424000
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46.1997972388001159
Primitive Integrals
mat. size = 16x 6
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0.0419530819790390
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0.1670446439504197
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2.4318905595890414
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20.4895696857403742 0.0000000000000000 0.0000000000000000 20.4895696857403742 0.0000000000000000
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0.0021741397193604 0.0000000000000000 0.0000000000000000 0.0021741397193604 0.0000000000000000
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0.2167057070424000 0.0000000000000000 0.0000000000000000 0.2167057070424000 0.0000000000000000
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46.1997972388001088 0.0000000000000000 0.0000000000000000 46.1997972388001088 0.0000000000000000
46.1997972388001159
nSO= 18
nSO= 18
interacted Ato.Fun
***** (p,s) *****
* 9.45 9.45 13.36 9.45 9.45 11.97
In Util5 la,lb= 1 0
Final ( 1, 1,xx)
mat. size = 4x 1
-0.0000000000000001
0.0000000000000000
-0.0000000000000034
0.0000000000000000
Final ( 1, 1,xy)
mat. size = 4x 1
-0.0000000000000000
0.0000000000000000
-0.0000000000000017
0.0000000000000000
Final ( 1, 1,xz)
mat. size = 4x 1
-0.0149742248047600
0.0186912073814782
1.0071001616775206
1.4099371802384701
Final ( 1, 1,yy)
mat. size = 4x 1
0.0000000000000000
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0.0000000000000000
Final ( 1, 1,yz)
mat. size = 4x 1
-0.0000000000000000
0.0000000000000000
0.0000000000000000
0.0000000000000000
Final ( 1, 1,zz)
mat. size = 4x 1
-0.0000000000000000
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Final ( 2, 1,xx)
mat. size = 4x 1
0.0000000000000000
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0.0000000000000000
0.0000000000000000
Final ( 2, 1,xy)
mat. size = 4x 1
-0.0000000000000000
0.0000000000000000
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0.0000000000000000
Final ( 2, 1,xz)
mat. size = 4x 1
-0.0000000000000000
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0.0000000000000000
0.0000000000000000
Final ( 2, 1,yy)
mat. size = 4x 1
-0.0000000000000001
0.0000000000000000
-0.0000000000000034
0.0000000000000000
Final ( 2, 1,yz)
mat. size = 4x 1
-0.0149742248047600
0.0186912073814782
1.0071001616775206
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Final ( 2, 1,zz)
mat. size = 4x 1
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Final ( 3, 1,xx)
mat. size = 4x 1
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Final ( 3, 1,xy)
mat. size = 4x 1
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Final ( 3, 1,xz)
mat. size = 4x 1
0.0000000000000001
0.0000000000000000
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Final ( 3, 1,yy)
mat. size = 4x 1
-0.0719603526493406
-0.6698109384923865
-1.0314598753324786
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Final ( 3, 1,yz)
mat. size = 4x 1
0.0000000000000001
0.0000000000000000
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0.0000000000000000
Final ( 3, 1,zz)
mat. size = 4x 1
-0.0113120310256446
-0.1992815598560208
0.6326787853679312
2.1504197650181065
Primitive Integrals
mat. size = 4x 18
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0.0000000000000000 -0.0149742248047600 0.0000000000000000 0.0000000000000001 0.0000000000000000
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0.0000000000000000 1.0071001616775206 0.0000000000000000 0.0000000000000001 0.0000000000000000
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nSO= 54
nSO= 54
interacted Ato.Fun
***** (p,p) *****
* 9.45 9.45 13.36 9.45 9.45 11.97
In Util5 la,lb= 1 1
Final ( 1, 1,xx)
mat. size = 1x 1
0.5401787614089808
Final ( 1, 1,xy)
mat. size = 1x 1
0.0000000000000000
Final ( 1, 1,xz)
mat. size = 1x 1
0.0000000000000000
Final ( 1, 1,yy)
mat. size = 1x 1
0.5401787614089787
Final ( 1, 1,yz)
mat. size = 1x 1
0.0000000000000000
Final ( 1, 1,zz)
mat. size = 1x 1
0.5401787614089791
Final ( 1, 2,xx)
mat. size = 1x 1
0.0000000000000000
Final ( 1, 2,xy)
mat. size = 1x 1
0.0000000000000011
Final ( 1, 2,xz)
mat. size = 1x 1
0.0000000000000000
Final ( 1, 2,yy)
mat. size = 1x 1
0.0000000000000000
Final ( 1, 2,yz)
mat. size = 1x 1
0.0000000000000000
Final ( 1, 2,zz)
mat. size = 1x 1
0.0000000000000000
Final ( 1, 3,xx)
mat. size = 1x 1
0.0000000000000000
Final ( 1, 3,xy)
mat. size = 1x 1
0.0000000000000000
Final ( 1, 3,xz)
mat. size = 1x 1
0.3802895509545942
Final ( 1, 3,yy)
mat. size = 1x 1
0.0000000000000000
Final ( 1, 3,yz)
mat. size = 1x 1
0.0000000000000000
Final ( 1, 3,zz)
mat. size = 1x 1
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Final ( 2, 1,xx)
mat. size = 1x 1
0.0000000000000000
Final ( 2, 1,xy)
mat. size = 1x 1
0.0000000000000011
Final ( 2, 1,xz)
mat. size = 1x 1
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Final ( 2, 1,yy)
mat. size = 1x 1
0.0000000000000000
Final ( 2, 1,yz)
mat. size = 1x 1
0.0000000000000000
Final ( 2, 1,zz)
mat. size = 1x 1
0.0000000000000000
Final ( 2, 2,xx)
mat. size = 1x 1
0.5401787614089786
Final ( 2, 2,xy)
mat. size = 1x 1
0.0000000000000000
Final ( 2, 2,xz)
mat. size = 1x 1
0.0000000000000000
Final ( 2, 2,yy)
mat. size = 1x 1
0.5401787614089808
Final ( 2, 2,yz)
mat. size = 1x 1
0.0000000000000000
Final ( 2, 2,zz)
mat. size = 1x 1
0.5401787614089791
Final ( 2, 3,xx)
mat. size = 1x 1
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Final ( 2, 3,xy)
mat. size = 1x 1
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Final ( 2, 3,xz)
mat. size = 1x 1
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Final ( 2, 3,yy)
mat. size = 1x 1
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Final ( 2, 3,yz)
mat. size = 1x 1
0.3802895509545944
Final ( 2, 3,zz)
mat. size = 1x 1
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mat. size = 1x 1
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mat. size = 1x 1
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mat. size = 1x 1
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mat. size = 1x 1
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Final ( 3, 2,yy)
mat. size = 1x 1
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Final ( 3, 2,yz)
mat. size = 1x 1
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Final ( 3, 2,zz)
mat. size = 1x 1
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mat. size = 1x 1
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mat. size = 1x 1
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mat. size = 1x 1
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mat. size = 1x 1
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Final ( 3, 3,yz)
mat. size = 1x 1
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Final ( 3, 3,zz)
mat. size = 1x 1
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Primitive Integrals
mat. size = 1x 54
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nSO= 18
nSO= 18
interacted Ato.Fun
***** (p,s) *****
* 9.45 9.45 13.36 9.45 9.45 13.36
In Util5 la,lb= 1 0
Final ( 1, 1,xx)
mat. size = 4x 1
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Final ( 1, 1,xy)
mat. size = 4x 1
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Final ( 1, 1,xz)
mat. size = 4x 1
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Final ( 1, 1,yy)
mat. size = 4x 1
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Final ( 1, 1,yz)
mat. size = 4x 1
0.0000000000000000
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Final ( 1, 1,zz)
mat. size = 4x 1
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Final ( 2, 1,xx)
mat. size = 4x 1
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Final ( 2, 1,xy)
mat. size = 4x 1
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Final ( 2, 1,xz)
mat. size = 4x 1
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Final ( 2, 1,yy)
mat. size = 4x 1
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Final ( 2, 1,yz)
mat. size = 4x 1
0.0720739958949575
0.6411402574089307
1.1594502020435586
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Final ( 2, 1,zz)
mat. size = 4x 1
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Final ( 3, 1,xx)
mat. size = 4x 1
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Final ( 3, 1,xy)
mat. size = 4x 1
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Final ( 3, 1,xz)
mat. size = 4x 1
0.0000000000000000
0.0000000000000000
0.0000000000000000
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Final ( 3, 1,yy)
mat. size = 4x 1
0.0000000000000000
0.0000000000000000
0.0000000000000000
0.0000000000000000
Final ( 3, 1,yz)
mat. size = 4x 1
0.0000000000000000
0.0000000000000000
0.0000000000000000
0.0000000000000000
Final ( 3, 1,zz)
mat. size = 4x 1
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1.2822805148178613
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Primitive Integrals
mat. size = 4x 18
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0.0000000000000000 0.0720739958949575 0.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0720739958949575 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.1441479917899150
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.6411402574089307 0.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.6411402574089307 0.0000000000000000
0.0000000000000000 0.0000000000000000 1.2822805148178613
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 1.1594502020435586 0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 2.3189004040871182
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
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nSO= 36
nSO= 36
interacted Ato.Fun
***** (p,p) *****
* 9.45 9.45 13.36 9.45 9.45 13.36
In Util5 la,lb= 1 1
Final ( 1, 1,xx)
mat. size = 1x 1
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Final ( 1, 1,xy)
mat. size = 1x 1
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Final ( 1, 1,xz)
mat. size = 1x 1
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Final ( 1, 1,yy)
mat. size = 1x 1
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Final ( 1, 1,yz)
mat. size = 1x 1
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Final ( 1, 1,zz)
mat. size = 1x 1
1.0921537896678468
Final ( 1, 2,xx)
mat. size = 1x 1
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Final ( 1, 2,xy)
mat. size = 1x 1
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Final ( 1, 2,xz)
mat. size = 1x 1
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Final ( 1, 2,yy)
mat. size = 1x 1
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Final ( 1, 2,yz)
mat. size = 1x 1
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Final ( 1, 2,zz)
mat. size = 1x 1
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Final ( 1, 3,xx)
mat. size = 1x 1
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Final ( 1, 3,xy)
mat. size = 1x 1
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Final ( 1, 3,xz)
mat. size = 1x 1
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Final ( 1, 3,yy)
mat. size = 1x 1
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Final ( 1, 3,yz)
mat. size = 1x 1
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Final ( 1, 3,zz)
mat. size = 1x 1
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Final ( 2, 1,xx)
mat. size = 1x 1
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Final ( 2, 1,xy)
mat. size = 1x 1
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Final ( 2, 1,xz)
mat. size = 1x 1
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Final ( 2, 1,yy)
mat. size = 1x 1
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Final ( 2, 1,yz)
mat. size = 1x 1
0.0000000000000000
Final ( 2, 1,zz)
mat. size = 1x 1
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Final ( 2, 2,xx)
mat. size = 1x 1
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Final ( 2, 2,xy)
mat. size = 1x 1
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Final ( 2, 2,xz)
mat. size = 1x 1
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Final ( 2, 2,yy)
mat. size = 1x 1
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Final ( 2, 2,yz)
mat. size = 1x 1
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Final ( 2, 2,zz)
mat. size = 1x 1
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Final ( 2, 3,xx)
mat. size = 1x 1
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Final ( 2, 3,xy)
mat. size = 1x 1
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Final ( 2, 3,xz)
mat. size = 1x 1
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Final ( 2, 3,yy)
mat. size = 1x 1
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Final ( 2, 3,yz)
mat. size = 1x 1
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Final ( 2, 3,zz)
mat. size = 1x 1
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Final ( 3, 1,xx)
mat. size = 1x 1
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Final ( 3, 1,xy)
mat. size = 1x 1
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Final ( 3, 1,xz)
mat. size = 1x 1
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Final ( 3, 1,yy)
mat. size = 1x 1
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Final ( 3, 1,yz)
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Final ( 3, 1,zz)
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Final ( 3, 2,xx)
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Final ( 3, 2,xy)
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Final ( 3, 2,xz)
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Final ( 3, 2,yy)
mat. size = 1x 1
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Final ( 3, 2,yz)
mat. size = 1x 1
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Final ( 3, 2,zz)
mat. size = 1x 1
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Final ( 3, 3,xx)
mat. size = 1x 1
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Final ( 3, 3,xy)
mat. size = 1x 1
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Final ( 3, 3,xz)
mat. size = 1x 1
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Final ( 3, 3,yy)
mat. size = 1x 1
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Final ( 3, 3,yz)
mat. size = 1x 1
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Final ( 3, 3,zz)
mat. size = 1x 1
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Primitive Integrals
mat. size = 1x 54
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SO Integrals of type OneHam Component 1
Diagonal Symmetry Block 1
mat. size = 10x 10
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0.5003742237135762 0.3275238442715890 0.0000000000000000 0.0000000000000000 -0.2589866680903574
0.2541017585895653 0.1982971299256631 0.0000000000000000 0.0000000000000000 0.0641996168410712
++ I/O STATISTICS
I. General I/O information
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
Unit Name Flsize Write/Read MBytes Write/Read
(MBytes) Calls In/Out Time, sec.
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
1 RUNFILE 0.11 . 1008/ 5163 . 7.0/ 37.9 . 0/ 0
2 NQGRID 0.00 . 2/ 0 . 0.0/ 0.0 . 0/ 0
3 ONEINT 1.37 . 60/ 6 . 43.3/ 4.1 . 0/ 0
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
* TOTAL 1.48 . 1070/ 5169 . 50.3/ 41.9 . 0/ 0
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
II. I/O Access Patterns
- - - - - - - - - - - - - - - - - - - -
Unit Name % of random
Write/Read calls
- - - - - - - - - - - - - - - - - - - -
1 RUNFILE 28.6/ 9.3
2 NQGRID 50.0/ 0.0
3 ONEINT 96.7/ 100.0
- - - - - - - - - - - - - - - - - - - -
--
###############################################################################
###############################################################################
### ###
### ###
### Location: AixWr ###
### File: ONEINT ###
### ###
### ###
### Premature abort while writing buffer to disk: Disk full? ###
### ###
### ###
###############################################################################
###############################################################################
[ process 0]: xquit (rc = 161): _IO_ERROR_WRITE_
Program aborted. Backtrace:
#0 0x7f466e563d21 in ???
#1 0x7f466e5647ad in ???
#2 0x7f466e7b838c in ???
#3 0x7f466f95f455 in xabort_
at /home/luschr/git/openmolcas/src/system_util/xabort.F90:42
#4 0x7f466f95f6f1 in xquit_
at /home/luschr/git/openmolcas/src/system_util/xquit.F90:58
#5 0x7f466f95a53c in quit_
at /home/luschr/git/openmolcas/src/system_util/quit.F90:19
#6 0x7f466f95d12f in sysquitfilemsg_
at /home/luschr/git/openmolcas/src/system_util/sysquitfilemsg.F90:23
#7 0x7f466f420be1 in aixwr_
at /home/luschr/git/openmolcas/src/io_util/aixwr.F90:120
#8 0x7f466f423478 in dafile_
at /home/luschr/git/openmolcas/src/io_util/dafile.F90:86
#9 0x7f466f421bf9 in chdafile_internal
at /home/luschr/git/openmolcas/src/io_util/chdafile.F90:31
#10 0x7f466f421c8b in chdafile_
at /home/luschr/git/openmolcas/src/io_util/chdafile.F90:22
#11 0x7f466f42196e in bdafile_
at /home/luschr/git/openmolcas/src/io_util/bdafile.F90:105
#12 0x7f466f426cad in idafile_internal
at /home/luschr/git/openmolcas/src/io_util/idafile.F90:38
#13 0x7f466f426da6 in idafile_
at /home/luschr/git/openmolcas/src/io_util/idafile.F90:25
#14 0x7f466f5dc58a in iwrone_
at /home/luschr/git/openmolcas/src/misc_util/wrone.f:165
#15 0x7f466f5dc7d2 in wrone_internal
at /home/luschr/git/openmolcas/src/misc_util/wrone.f:203
#16 0x7f466f5dc880 in wrone_
at /home/luschr/git/openmolcas/src/misc_util/wrone.f:194
#17 0x7f46799eb7ca in drv1el_
at /home/luschr/git/openmolcas/src/seward/drv1el.F90:1214
#18 0x7f4679a003c9 in seward_
at /home/luschr/git/openmolcas/src/seward/seward.F90:291
#19 0x5626e938a4fd in MAIN__
at /home/luschr/git/openmolcas/src/seward/main.F90:28
#20 0x5626e938a542 in main
at /home/luschr/git/openmolcas/src/seward/main.F90:18
--- Stop Module: seward at Thu Mar 17 14:33:33 2022 /rc=-6 ---
*** files: xmldump
saved to directory /home/luschr/runs/paper3/tests/external
.########################.
.# Non-zero return code #.
.########################.
Timing: Wall=0.94 User=1.25 System=2.02This happens regardless of the >1TB of storage available on my machine, and when I change the grid values or spacing around. I would greatly appreciate any pointers to what is going wrong since I could not find the error with GDB.
Thank you very much
Offline
#2 2022-03-17 16:57:53
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,079
Re: Disk full error when importing an external potential
I'm afraid this functionality is not tested, so it may very well be broken.
Looking into the code, the crash occurs when trying to write an array that was never allocated (embInt). I can't see this (supposedly embedding integrals) is computed anywhere, and I don't know if it ever worked.
Offline
#3 2022-03-21 10:51:54
- l00ki
- Member
- Registered: 2022-03-17
- Posts: 2
Re: Disk full error when importing an external potential
Thank you for the fast reply. I will try to find a way around it then. Is there currently an "official" way of running Molcas with an embedding potential? Otherwise, I will look for ways of importing the integrals from the environment run.
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