Posted by Piotr Stuglik on July 22, 2013 at 14:29:24:
Hi,
I've been able to make Molcas 7.8 (GCC 4.7.2, Open MPI 1.6.3, GA 5.1.1) work. I've tested it with positive results on 1 node (1 or 2 CPU), 2 nodes (1 or 2 CPU), 3 nodes (1 or 2 CPU), 4 nodes (1 or 2 CPU).
The thing is, Molcas fails test 045 and 046 on 2 CPU/4 nodes (I've tested it around 20 times). The log files are presented below. Can anyone help me with this? Thanks in advance.
Regards,
Piotr
Test 045 err:
--- Start Module: auto at Mon Jul 22 14:10:57 2013
>>> DO WHILE <<<
--- Start Module: auto at Mon Jul 22 14:10:59 2013
--- Start Module: seward at Mon Jul 22 14:11:04 2013
Last System Error Message from Task 6:: No such file or directory
Last System Error Message from Task 7:: No such file or directory
Last System Error Message from Task 2:: No such file or directory
Last System Error Message from Task 3:: No such file or directory
Last System Error Message from Task 4:: No such file or directory
Last System Error Message from Task 5:: No such file or directory
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 7 in communicator MPI COMMUNICATOR 4 DUP FROM 0
with errorcode 5.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------
Last System Error Message from Task 0:: No such file or directory
Last System Error Message from Task 1:: No such file or directory
--------------------------------------------------------------------------
mpirun has exited due to process rank 7 with PID 21150 on
node wn449 exiting improperly. There are two reasons this could occur:
1. this process did not call "init" before exiting, but others in
the job did. This can cause a job to hang indefinitely while it waits
for all processes to call "init". By rule, if one process calls "init",
then ALL processes must call "init" prior to termination.
2. this process called "init", but exited without calling "finalize".
By rule, all processes that call "init" MUST call "finalize" prior to
exiting or it will be considered an "abnormal termination"
This may have caused other processes in the application to be
terminated by signals sent by mpirun (as reported here).
--------------------------------------------------------------------------
[wn443:16704] 5 more processes have sent help message help-mpi-api.txt / mpi-abort
[wn443:16704] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
Command exited with non-zero status 5
real 11.80
user 9.48
sys 0.44
--- Stop Module: seward at Mon Jul 22 14:11:16 2013 /rc= -1 (Unknown) ---
--- Module seward spent 12 seconds
Test 045 log:
Basis set label:H.DZP.....
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
Basis set label:O.SVP.....
Valence basis set:
==================
Associated Effective Charge 8.000000 au
Associated Actual Charge 8.000000 au
Nuclear Model: Point charge
Shell nPrim nBasis Cartesian Spherical Contaminant
s 7 3 X
p 4 2 X
d 1 1 X
++ Molecular structure info:
-------------------------
************************************************
**** Cartesian Coordinates / Bohr, Angstrom ****
************************************************
Center Label x y z x y z
1 H1 1.432371 1.141126 0.000000 0.757978 0.603858 0.000000
2 H1 -1.432371 1.141126 0.000000 -0.757978 0.603858 0.000000
3 O 0.000000 -0.060568 0.000000 0.000000 -0.032051 0.000000
***************************************
* InterNuclear Distances / Bohr *
***************************************
1 H1 2 H1 3 O
1 H1 0.000000
2 H1 2.864742 0.000000
3 O 1.869694 1.869694 0.000000
*******************************************
* InterNuclear Distances / Angstrom *
*******************************************
1 H1 2 H1 3 O
1 H1 0.000000
2 H1 1.515956 0.000000
3 O 0.989399 0.989399 0.000000
**************************************
* Valence Bond Angles / Degree *
**************************************
Atom centers Phi
2 H1 1 H1 3 O 40.00
1 H1 2 H1 3 O 40.00
1 H1 3 O 2 H1 100.01
--
Nuclear Potential Energy 8.90662225 au
Basis set specifications :
Symmetry species a1 b1 b2 a2
Basis functions 11 7 4 2
6:6:nga_access:cannot access top of the patch:: 4
(rank:6 hostname:wn449 pid:21149):ARMCI DASSERT fail. src/common/armci.c:ARMCI_Error():208 cond:0
3:3:nga_access:cannot access top of the patch:: 1
(rank:3 hostname:wn708 pid:12535):ARMCI DASSERT fail. src/common/armci.c:ARMCI_Error():208 cond:0
7:7:nga_access:cannot access top of the patch:: 5
(rank:7 hostname:wn449 pid:21150):ARMCI DASSERT fail. src/common/armci.c:ARMCI_Error():208 cond:0
4:4:nga_access:cannot access top of the patch:: 2
(rank:4 hostname:wn453 pid:10513):ARMCI DASSERT fail. src/common/armci.c:ARMCI_Error():208 cond:0
2:2:nga_access:cannot access top of the patch:: 0
(rank:2 hostname:wn708 pid:12534):ARMCI DASSERT fail. src/common/armci.c:ARMCI_Error():208 cond:0
5:5:nga_access:cannot access top of the patch:: 3
(rank:5 hostname:wn453 pid:10514):ARMCI DASSERT fail. src/common/armci.c:ARMCI_Error():208 cond:0
0:Terminate signal was sent, status=: 15
(rank:0 hostname:wn443 pid:16705):ARMCI DASSERT fail. src/common/signaltrap.c:SigTermHandler():472 cond:0
--- Stop Module: seward at Mon Jul 22 14:11:16 2013 /rc= -1 (Unknown) ---
--- Module seward spent 12 seconds
Aborting..
Test 046 err:
--- Start Module: auto at Mon Jul 22 14:11:21 2013
--- Start Module: seward at Mon Jul 22 14:11:29 2013
real 9.95
user 5.32
sys 0.58
--- Stop Module: seward at Mon Jul 22 14:11:39 2013 /rc=0 ---
--- Module seward spent 10 seconds
*** Making symbolic link for INPORB -> /home/lajkonik/molcas/ga_molcas78-gcc472-openmpi163-ib/Test/tmp/test046/test046.GssOrb
--- Start Module: check at Mon Jul 22 14:11:49 2013
real 1.99
user 0.33
sys 0.26
--- Stop Module: check at Mon Jul 22 14:11:51 2013 /rc=0 ---
*** Making symbolic link for INPORB -> /home/lajkonik/molcas/ga_molcas78-gcc472-openmpi163-ib/Test/tmp/test046/test046.GssOrb
--- Start Module: scf at Mon Jul 22 14:11:59 2013
real 9.03
user 4.10
sys 0.83
--- Stop Module: scf at Mon Jul 22 14:12:08 2013 /rc=0 ---
--- Module scf spent 9 seconds
*** Making symbolic link for INPORB -> /home/lajkonik/molcas/ga_molcas78-gcc472-openmpi163-ib/Test/tmp/test046/test046.ScfOrb
--- Start Module: check at Mon Jul 22 14:12:14 2013
real 1.63
user 0.31
sys 0.28
--- Stop Module: check at Mon Jul 22 14:12:16 2013 /rc=0 ---
>>> RM test046.RunFile
==> WARNING <==
possible unsafe operation
==> WARNING <==
*** Making symbolic link for INPORB -> /home/lajkonik/molcas/ga_molcas78-gcc472-openmpi163-ib/Test/tmp/test046/test046.ScfOrb
--- Start Module: seward at Mon Jul 22 14:12:26 2013
real 5.27
user 2.26
sys 0.58
--- Stop Module: seward at Mon Jul 22 14:12:31 2013 /rc=0 ---
*** Making symbolic link for INPORB -> /home/lajkonik/molcas/ga_molcas78-gcc472-openmpi163-ib/Test/tmp/test046/test046.ScfOrb
--- Start Module: check at Mon Jul 22 14:12:41 2013
real 1.61
user 0.34
sys 0.24
--- Stop Module: check at Mon Jul 22 14:12:42 2013 /rc=0 ---
*** Making symbolic link for INPORB -> /home/lajkonik/molcas/ga_molcas78-gcc472-openmpi163-ib/Test/tmp/test046/test046.ScfOrb
--- Start Module: scf at Mon Jul 22 14:12:49 2013
real 4.54
user 1.71
sys 0.85
--- Stop Module: scf at Mon Jul 22 14:12:54 2013 /rc=0 ---
*** Making symbolic link for INPORB -> /home/lajkonik/molcas/ga_molcas78-gcc472-openmpi163-ib/Test/tmp/test046/test046.ScfOrb
--- Start Module: check at Mon Jul 22 14:13:01 2013
real 2.00
user 0.91
sys 0.28
--- Stop Module: check at Mon Jul 22 14:13:03 2013 /rc=0 ---
>>> RM test046.RunFile
==> WARNING <==
possible unsafe operation
==> WARNING <==
*** Making symbolic link for INPORB -> /home/lajkonik/molcas/ga_molcas78-gcc472-openmpi163-ib/Test/tmp/test046/test046.ScfOrb
--- Start Module: seward at Mon Jul 22 14:13:15 2013
real 12.75
user 4.35
sys 0.57
--- Stop Module: seward at Mon Jul 22 14:13:28 2013 /rc=0 ---
--- Module seward spent 13 seconds
*** Making symbolic link for INPORB -> /home/lajkonik/molcas/ga_molcas78-gcc472-openmpi163-ib/Test/tmp/test046/test046.ScfOrb
--- Start Module: check at Mon Jul 22 14:13:38 2013
real 1.67
user 0.32
sys 0.25
--- Stop Module: check at Mon Jul 22 14:13:39 2013 /rc=0 ---
*** Making symbolic link for INPORB -> /home/lajkonik/molcas/ga_molcas78-gcc472-openmpi163-ib/Test/tmp/test046/test046.ScfOrb
--- Start Module: scf at Mon Jul 22 14:13:46 2013
real 4.98
user 1.70
sys 0.81
--- Stop Module: scf at Mon Jul 22 14:13:51 2013 /rc=0 ---
*** Making symbolic link for INPORB -> /home/lajkonik/molcas/ga_molcas78-gcc472-openmpi163-ib/Test/tmp/test046/test046.ScfOrb
--- Start Module: check at Mon Jul 22 14:13:58 2013
real 1.92
user 0.94
sys 0.26
--- Stop Module: check at Mon Jul 22 14:14:00 2013 /rc=0 ---
>>> RM test046.RunFile
==> WARNING <==
possible unsafe operation
==> WARNING <==
*** Making symbolic link for INPORB -> /home/lajkonik/molcas/ga_molcas78-gcc472-openmpi163-ib/Test/tmp/test046/test046.ScfOrb
--- Start Module: seward at Mon Jul 22 14:14:10 2013
Last System Error Message from Task 6:: No such file or directory
Last System Error Message from Task 4:: No such file or directory
Last System Error Message from Task 5:: No such file or directory
Last System Error Message from Task 7:: No such file or directory
Last System Error Message from Task 2:: No such file or directory
Last System Error Message from Task 3:: No such file or directory
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 3 in communicator MPI COMMUNICATOR 4 DUP FROM 0
with errorcode 1.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------
Last System Error Message from Task 0:: No such file or directory
Last System Error Message from Task 1:: No such file or directory
--------------------------------------------------------------------------
mpirun has exited due to process rank 7 with PID 21891 on
node wn449 exiting improperly. There are two reasons this could occur:
1. this process did not call "init" before exiting, but others in
the job did. This can cause a job to hang indefinitely while it waits
for all processes to call "init". By rule, if one process calls "init",
then ALL processes must call "init" prior to termination.
2. this process called "init", but exited without calling "finalize".
By rule, all processes that call "init" MUST call "finalize" prior to
exiting or it will be considered an "abnormal termination"
This may have caused other processes in the application to be
terminated by signals sent by mpirun (as reported here).
--------------------------------------------------------------------------
[wn443:17495] 5 more processes have sent help message help-mpi-api.txt / mpi-abort
[wn443:17495] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
Command exited with non-zero status 5
real 4.73
user 2.26
sys 0.48
--- Stop Module: seward at Mon Jul 22 14:14:14 2013 /rc= -1 (Unknown) ---
Test 046 log:
License is going to expire in 133 days on Monday December 2nd, 2013
This copy of MOLCAS is licensed to WCSS
^^^^^ M O L C A S
^^^^^^^ version 7.8 patchlevel 047
^^^^^ ^^^^^^^
^^^^^^^ ^^^ ^^^
^^^^^^^ ^^^^ ^^^
^^^ ^^^ ^^^^ ^^^
^^^ ^^^^ ^^^ ^^^
^^^ ^^ ^^^^^ ^^ ^^^^
^^^^ ^^^^ ^ ^^^
^ ^^^ ^^^^ ^^^^ ^
^ ^^^^ ^^ ^^^^ ^
^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^
^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^
^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^
^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^
^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^
^^^^^^^^^^^^^ ^^^ ^^^^
^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^
^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^
^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^
^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^
^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^
^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^
^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^
^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^
^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^
^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^
^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^
^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
^^^^^^^^^^^^^^^^^^^^^^^^^^
^^^^^^^^^^^^^^^^^^^^
^^^^^^^^^^^^
^^^^^^
Copyright, all rights, reserved:
Permission is hereby granted to use
but not to reproduce or distribute any part of this
program. The use is restricted to research purposes only.
Lund University Sweden, 2010.
For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide.
-------------------------------------------------------------------
|
| Project = test046
| Submitted from = /home/lajkonik/molcas/ga_molcas78-gcc472-openmpi163-ib/Test/tmp/test046
| Scratch area = /home/lajkonik/molcas/ga_molcas78-gcc472-openmpi163-ib/Test/tmp/test046
| Save outputs to = WORKDIR
| Molcas = /home/lajkonik/molcas/ga_molcas78-gcc472-openmpi163-ib
|
| Scratch area is empty
|
| MOLCAS_GRID = NO
| MOLCAS_ISDEV = PRODUCTION
|
-------------------------------------------------------------------
--- Start Module: auto at Mon Jul 22 14:11:21 2013
++ --------- Input file ---------
&Seward
Title
Comparison to Turbomole
Basis
H.DEF-SV(P)...
H1 1.43445000 1.11084200 0.00000000
H2 -1.43445000 1.11084200 0.00000000
End of Basis
Basis
O.DEF-SV(P)...
O 0.0 0.0 0.0
End of Basis
RIJ
&SCF
Occupation
5
KSDFT
SVWN5
ChoInput
Algo
3
EndChoInput
>>RM $Project.RunFile
&Seward
Title
Comparison to Turbomole
Basis
H.DEF-SVP...
H1 1.43445000 1.11084200 0.00000000
H2 -1.43445000 1.11084200 0.00000000
End of Basis
Basis
O.DEF-SVP...
O 0.0 0.0 0.0
End of Basis
RIJ
&SCF
Occupation
5
KSDFT
LDA
ChoInput
Algo
3
EndChoInput
>>RM $Project.RunFile
&Seward
Title
Comparison to Turbomole
Symmetry
z
Basis
H.DEF-SVP...
H1 1.43445000 1.11084200 0.00000000
H2 -1.43445000 1.11084200 0.00000000
End of Basis
Basis
O.DEF-SVP...
O 0.0 0.0 0.0
End of Basis
RIJ
&SCF
Occupation
4 1
KSDFT
LDA
ChoInput
Algo
3
EndChoInput
>>RM $Project.RunFile
&Seward
Title
Comparison to Turbomole
Symmetry
x z
Basis
H.DEF-SVP...
H1 1.43445000 1.11084200 0.00000000
End of Basis
Basis
O.DEF-SVP...
O 0.0 0.0 0.0
End of Basis
RIJ
&SCF
Occupation
3 1 1 0
KSDFT
LDA
ChoInput
Algo
3
EndChoInput
-- ----------------------------------
--- Start Module: seward at Mon Jul 22 14:11:29 2013
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
MOLCAS executing module SEWARD with 256 MB of memory
at 14:11:31 Mon Jul 22 2013
Parallel run using 8 nodes, running replicate-data mode
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
SEWARD will generate:
Multipole Moment integrals up to order 2
Kinetic Energy integrals
Nuclear Attraction integrals (point charge)
One-Electron Hamiltonian integrals
RI decomposed two-electron repulsion integrals stored Cholesky style
- RIJ auxiliary basis
Title:
Comparison to Turbomole
Integrals are discarded if absolute value <: 0.10E-12
Integral cutoff threshold is set to <: 0.10E-11
++ Symmetry information:
---------------------
Character Table for C1
E
a 1 x, y, xy, Rz, z, xz, Ry, yz, Rx, I
--
Basis set label:H.DZ....
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
Basis set label:O.SVP....
Valence basis set:
==================
Associated Effective Charge 8.000000 au
Associated Actual Charge 8.000000 au
Nuclear Model: Point charge
Shell nPrim nBasis Cartesian Spherical Contaminant
s 7 3 X
p 4 2 X
d 1 1 X
++ Molecular structure info:
-------------------------
************************************************
**** Cartesian Coordinates / Bohr, Angstrom ****
************************************************
Center Label x y z x y z
1 H1 1.434450 1.110842 0.000000 0.759078 0.587832 0.000000
2 H2 -1.434450 1.110842 0.000000 -0.759078 0.587832 0.000000
3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
***************************************
* InterNuclear Distances / Bohr *
***************************************
1 H1 2 H2 3 O
1 H1 0.000000
2 H2 2.868900 0.000000
3 O 1.814281 1.814281 0.000000
*******************************************
* InterNuclear Distances / Angstrom *
*******************************************
1 H1 2 H2 3 O
1 H1 0.000000
2 H2 1.518157 0.000000
3 O 0.960076 0.960076 0.000000
**************************************
* Valence Bond Angles / Degree *
**************************************
Atom centers Phi
2 H2 1 H1 3 O 37.75
1 H1 2 H2 3 O 37.75
1 H1 3 O 2 H2 104.49
--
Nuclear Potential Energy 9.16748459 au
Basis set specifications :
Symmetry species a
Basis functions 18
RI vectors 47
--- Stop Module: seward at Mon Jul 22 14:11:39 2013 /rc=0 ---
--- Module seward spent 10 seconds
***
--- Start Module: check at Mon Jul 22 14:11:49 2013
Check completed. Nothing special to report...
--- Stop Module: check at Mon Jul 22 14:11:51 2013 /rc=0 ---
***
--- Start Module: scf at Mon Jul 22 14:11:59 2013
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
MOLCAS executing module SCF with 256 MB of memory
at 14:12:01 Mon Jul 22 2013
Parallel run using 8 nodes, running replicate-data mode
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
MO-based-Exchange Cholesky. MO-transformation in reduced sets
++ Input section
Header of the integral files:
Comparison to Turbomole
Integrals generated by seward 4.2.0 , Mon Jul 22 14:11:31 2013
Cartesian coordinates in Angstrom:
--------------------------------------------
No. Label X Y Z
--------------------------------------------
1 H1 0.75908 0.58783 0.00000
2 H2 -0.75908 0.58783 0.00000
3 O 0.00000 0.00000 0.00000
--------------------------------------------
Nuclear repulsion energy = 9.167485
--
Orbital specifications :
Symmetry species 1
a
Frozen orbitals 0
Occupied orbitals 5
Secondary orbitals 13
Deleted orbitals 0
Total number of orbitals 18
Number of basis functions 18
Molecular charge 0.000
The same grid will be used for all iterations.
SCF Algorithm: RI/DF
D(i)-D(i-1) density differences are used
Number of density matrices in core 400
Maximum number of NDDO SCF iterations 400
Maximum number of HF SCF iterations 400
Threshold for SCF energy change 0.10E-03
Threshold for density matrix 0.10E-03
Threshold for Fock matrix 0.15E-03
Threshold for linear dependence 0.10E-04
Threshold at which DIIS is turned on 0.15E+00
Threshold at which QNR/C2DIIS is turned on 0.15E+00
Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04
DIIS extrapolation of the SCF procedure
All orbitals punched on: SCFORB
Detected guessorb starting orbitals
++ Convergence information
SVWN5 iterations: Energy and convergence statistics
Iter Tot. SVWN5 One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time
Energy Energy Energy Change Delta Norm in Sec.
1 -75.64959587 -131.59006746 46.77298700 0.00E+00 0.30E+00* 0.14E+00* 0.36E+01 0.38E+02 NoneDa 0.
2 -75.75888092 -131.32512427 46.39875876 -0.11E+00* 0.12E+00* 0.81E-01* 0.12E+01 0.46E+00 Damp 0.
3 -75.76251124 -132.55182832 47.62183248 -0.36E-02* 0.14E+00* 0.81E-01* 0.46E+00 0.53E+00 QNRc2D 0.
4 -75.77619765 -131.67394003 46.73025778 -0.14E-01* 0.16E-01* 0.43E-01* 0.20E+00 0.36E+00 QNRc2D 1.
5 -75.77672798 -131.73149505 46.78728248 -0.53E-03* 0.90E-03* 0.55E-02* 0.41E-01 0.32E-01 QNRc2D 0.
6 -75.77672885 -131.73023209 46.78601864 -0.87E-06 0.10E-03* 0.95E-04 0.50E-02 0.62E-03 QNRc2D 0.
7 -75.77672886 -131.73027125 46.78605779 -0.13E-07 0.73E-05 0.83E-05 0.62E-03 0.40E-04 QNRc2D 0.
Convergence after 7 Macro Iterations and 2 additional LS Iterations...
--
*****************************************************************************************************************************
* *
* SCF/KS-DFT Program, Final results *
* Molcas version 7.8 *
* *
* *
* Final Results *
* *
*****************************************************************************************************************************
:: Total KS-DFT energy -75.7767288649
One-electron energy -131.7302712457
Two-electron energy 46.7860577890
Nuclear repulsion energy 9.1674845919
Kinetic energy (interpolated) 75.7433478361
Virial theorem 1.0004407123
Total spin, S(S+1) 0.0000000000
Total spin, S 0.0000000000
Max non-diagonal density matrix element 0.0000000000
Max non-diagonal Fock matrix element 0.0000082540
All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed
++ Molecular orbitals:
-------------------
Title: RKS-DFT orbitals
Molecular orbitals for symmetry species 1: a
Orbital 1 2 3 4 5 6 7
Energy -18.5738 -0.8902 -0.4694 -0.3052 -0.2317 0.0250 0.1043
Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000
1 H1 1s 0.0004 -0.1824 0.3127 -0.1772 -0.0000 -0.1380 0.1454
2 H1 1s 0.0047 0.0030 0.0851 -0.0593 -0.0000 -0.8074 1.2594
3 H2 1s 0.0004 -0.1824 -0.3127 -0.1772 -0.0000 -0.1380 -0.1454
4 H2 1s 0.0047 0.0030 -0.0851 -0.0593 -0.0000 -0.8074 -1.2594
5 O 1s -0.9872 -0.2753 -0.0000 0.1182 0.0000 0.1111 -0.0000
6 O 1s 0.0459 -0.5373 -0.0000 0.2303 -0.0000 0.1987 -0.0000
7 O 1s -0.0255 -0.3316 0.0000 0.3511 0.0000 0.9446 -0.0000
8 O 2px 0.0000 -0.0000 0.5174 -0.0000 0.0000 -0.0000 -0.4029
9 O 2px 0.0000 0.0000 0.2348 -0.0000 -0.0000 -0.0000 -0.6032
10 O 2py 0.0021 -0.1507 -0.0000 -0.5463 -0.0000 0.2654 -0.0000
11 O 2py -0.0034 -0.0464 -0.0000 -0.3756 0.0000 0.3302 -0.0000
12 O 2pz -0.0000 0.0000 -0.0000 0.0000 -0.6347 0.0000 0.0000
13 O 2pz 0.0000 -0.0000 0.0000 0.0000 -0.5167 -0.0000 -0.0000
14 O 3d2- 0.0000 0.0000 0.0344 -0.0000 -0.0000 -0.0000 -0.0103
15 O 3d1- 0.0000 -0.0000 0.0000 -0.0000 -0.0267 0.0000 0.0000
16 O 3d0 0.0000 0.0184 0.0000 0.0124 0.0000 -0.0092 0.0000
17 O 3d1+ -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000
18 O 3d2+ -0.0000 -0.0020 0.0000 0.0236 0.0000 -0.0072 0.0000
--
++ Molecular Charges:
------------------
Mulliken charges per center and basis function type
---------------------------------------------------
H1 H2 O
1s 0.6899 0.6899 3.8044
2px 0.0000 0.0000 1.2171
2pz 0.0000 0.0000 1.9986
2py 0.0000 0.0000 1.5841
3d2+ 0.0000 0.0000 0.0003
3d1+ 0.0000 0.0000 0.0000
3d0 0.0000 0.0000 0.0036
3d1- 0.0000 0.0000 0.0014
3d2- 0.0000 0.0000 0.0108
Total 0.6899 0.6899 8.6203
N-E 0.3101 0.3101 -0.6203
Total electronic charge= 10.000000
Total charge= -0.000000
--
++ Molecular Properties:
---------------------
Charge (e):
= -0.0000
Dipole Moment (Debye):
Origin of the operator (Ang)= 0.0000 0.0000 0.0000
X= 0.0000 Y= 2.2096 Z= -0.0000 Total= 2.2096
Quadrupole Moment (Debye*Ang):
Origin of the operator (Ang)= 0.0000 0.0658 0.0000
XX= -4.3395 XY= 0.0000 XZ= -0.0000 YY= -5.8339
YZ= 0.0000 ZZ= -7.1561
In traceless form (Debye*Ang)
XX= 2.1555 XY= 0.0000 XZ= -0.0000 YY= -0.0862
YZ= 0.0000 ZZ= -2.0694
--
--- Stop Module: scf at Mon Jul 22 14:12:08 2013 /rc=0 ---
--- Module scf spent 9 seconds
***
--- Start Module: check at Mon Jul 22 14:12:14 2013
Actual value Reference Error Allowed
MOLDEN_CMO 48.9456457728 48.9456457728 0.100E-11 0.100E-01
--- Stop Module: check at Mon Jul 22 14:12:16 2013 /rc=0 ---
***
--- Start Module: seward at Mon Jul 22 14:12:26 2013
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
MOLCAS executing module SEWARD with 256 MB of memory
at 14:12:27 Mon Jul 22 2013
Parallel run using 8 nodes, running replicate-data mode
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
SEWARD will generate:
Multipole Moment integrals up to order 2
Kinetic Energy integrals
Nuclear Attraction integrals (point charge)
One-Electron Hamiltonian integrals
RI decomposed two-electron repulsion integrals stored Cholesky style
- RIJ auxiliary basis
Title:
Comparison to Turbomole
Integrals are discarded if absolute value <: 0.10E-12
Integral cutoff threshold is set to <: 0.10E-11
++ Symmetry information:
---------------------
Character Table for C1
E
a 1 x, y, xy, Rz, z, xz, Ry, yz, Rx, I
--
Basis set label:H.DZP....
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
Basis set label:O.SVP....
Valence basis set:
==================
Associated Effective Charge 8.000000 au
Associated Actual Charge 8.000000 au
Nuclear Model: Point charge
Shell nPrim nBasis Cartesian Spherical Contaminant
s 7 3 X
p 4 2 X
d 1 1 X
++ Molecular structure info:
-------------------------
************************************************
**** Cartesian Coordinates / Bohr, Angstrom ****
************************************************
Center Label x y z x y z
1 H1 1.434450 1.110842 0.000000 0.759078 0.587832 0.000000
2 H2 -1.434450 1.110842 0.000000 -0.759078 0.587832 0.000000
3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
***************************************
* InterNuclear Distances / Bohr *
***************************************
1 H1 2 H2 3 O
1 H1 0.000000
2 H2 2.868900 0.000000
3 O 1.814281 1.814281 0.000000
*******************************************
* InterNuclear Distances / Angstrom *
*******************************************
1 H1 2 H2 3 O
1 H1 0.000000
2 H2 1.518157 0.000000
3 O 0.960076 0.960076 0.000000
**************************************
* Valence Bond Angles / Degree *
**************************************
Atom centers Phi
2 H2 1 H1 3 O 37.75
1 H1 2 H2 3 O 37.75
1 H1 3 O 2 H2 104.49
--
Nuclear Potential Energy 9.16748459 au
Basis set specifications :
Symmetry species a
Basis functions 24
RI vectors 53
--- Stop Module: seward at Mon Jul 22 14:12:31 2013 /rc=0 ---
***
--- Start Module: check at Mon Jul 22 14:12:41 2013
Check completed. Nothing special to report...
--- Stop Module: check at Mon Jul 22 14:12:42 2013 /rc=0 ---
***
--- Start Module: scf at Mon Jul 22 14:12:49 2013
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
MOLCAS executing module SCF with 256 MB of memory
at 14:12:51 Mon Jul 22 2013
Parallel run using 8 nodes, running replicate-data mode
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
MO-based-Exchange Cholesky. MO-transformation in reduced sets
++ Input section
Header of the integral files:
Comparison to Turbomole
Integrals generated by seward 4.2.0 , Mon Jul 22 14:12:28 2013
Cartesian coordinates in Angstrom:
--------------------------------------------
No. Label X Y Z
--------------------------------------------
1 H1 0.75908 0.58783 0.00000
2 H2 -0.75908 0.58783 0.00000
3 O 0.00000 0.00000 0.00000
--------------------------------------------
Nuclear repulsion energy = 9.167485
--
Orbital specifications :
Symmetry species 1
a
Frozen orbitals 0
Occupied orbitals 5
Secondary orbitals 19
Deleted orbitals 0
Total number of orbitals 24
Number of basis functions 24
Molecular charge 0.000
The same grid will be used for all iterations.
SCF Algorithm: RI/DF
D(i)-D(i-1) density differences are used
Number of density matrices in core 400
Maximum number of NDDO SCF iterations 400
Maximum number of HF SCF iterations 400
Threshold for SCF energy change 0.10E-03
Threshold for density matrix 0.10E-03
Threshold for Fock matrix 0.15E-03
Threshold for linear dependence 0.10E-04
Threshold at which DIIS is turned on 0.15E+00
Threshold at which QNR/C2DIIS is turned on 0.15E+00
Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04
DIIS extrapolation of the SCF procedure
All orbitals punched on: SCFORB
Detected guessorb starting orbitals
++ Convergence information
LDA iterations: Energy and convergence statistics
Iter Tot. LDA One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time
Energy Energy Energy Change Delta Norm in Sec.
1 -75.84468196 -131.78517866 46.77301211 0.00E+00 0.28E+00* 0.15E+00* 0.36E+01 0.41E+02 NoneDa 0.
2 -75.96605985 -131.59734759 46.46380314 -0.12E+00* 0.14E+00* 0.75E-01* 0.13E+01 0.64E+00 Damp 0.
3 -75.97211409 -132.88530122 47.74570254 -0.61E-02* 0.16E+00* 0.75E-01* 0.50E+00 0.60E+00 QNRc2D 0.
4 -75.99011977 -131.91110014 46.75349578 -0.18E-01* 0.21E-01* 0.47E-01* 0.22E+00 0.42E+00 QNRc2D 0.
5 -75.99099129 -132.00325303 46.84477715 -0.87E-03* 0.12E-02* 0.57E-02* 0.50E-01 0.56E-01 QNRc2D 0.
6 -75.99099319 -132.00156834 46.84309056 -0.19E-05 0.14E-03* 0.14E-03 0.56E-02 0.93E-03 QNRc2D 0.
7 -75.99099322 -132.00164440 46.84316659 -0.28E-07 0.14E-04 0.14E-04 0.77E-03 0.83E-04 QNRc2D 0.
Convergence after 7 Macro Iterations and 2 additional LS Iterations...
--
*****************************************************************************************************************************
* *
* SCF/KS-DFT Program, Final results *
* Molcas version 7.8 *
* *
* *
* Final Results *
* *
*****************************************************************************************************************************
:: Total KS-DFT energy -75.9909932210
One-electron energy -132.0016443983
Two-electron energy 46.8431665854
Nuclear repulsion energy 9.1674845919
Kinetic energy (interpolated) 75.6420868182
Virial theorem 1.0046125962
Total spin, S(S+1) 0.0000000000
Total spin, S 0.0000000000
Max non-diagonal density matrix element 0.0000000000
Max non-diagonal Fock matrix element 0.0000136676
All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed
++ Molecular orbitals:
-------------------
Title: RKS-DFT orbitals
Molecular orbitals for symmetry species 1: a
Orbital 1 2 3 4 5 6 7 8
Energy -18.5984 -0.9014 -0.4797 -0.3235 -0.2501 0.0129 0.0906 0.5110
Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000
1 H1 1s 0.0032 -0.2059 -0.3216 0.1875 0.0000 0.1289 0.1376 -0.9602
2 H1 *s -0.0029 -0.0155 -0.1066 0.0645 0.0000 0.8011 1.2481 0.8876
3 H1 *px -0.0034 0.0313 0.0115 -0.0222 0.0000 0.0119 0.0075 -0.0405
4 H1 *py -0.0027 0.0141 0.0240 0.0171 -0.0000 0.0037 0.0123 -0.1107
5 H1 *pz -0.0000 0.0000 0.0000 -0.0000 -0.0317 0.0000 0.0000 -0.0000
6 H2 1s 0.0032 -0.2059 0.3216 0.1875 -0.0000 0.1289 -0.1376 0.9602
7 H2 *s -0.0029 -0.0155 0.1066 0.0645 -0.0000 0.8011 -1.2481 -0.8876
8 H2 *px 0.0034 -0.0313 0.0115 0.0222 -0.0000 -0.0119 0.0075 -0.0405
9 H2 *py -0.0027 0.0141 -0.0240 0.0171 0.0000 0.0037 -0.0123 0.1107
10 H2 *pz 0.0000 0.0000 -0.0000 -0.0000 -0.0317 0.0000 0.0000 -0.0000
11 O 1s 0.9869 -0.2744 -0.0000 -0.1151 0.0000 -0.1110 0.0000 -0.0000
12 O 2s -0.0470 -0.5353 -0.0000 -0.2208 0.0000 -0.1990 -0.0000 -0.0000
13 O *s 0.0174 -0.2637 -0.0000 -0.3717 0.0000 -0.9195 0.0000 0.0000
14 O 2px 0.0000 0.0000 -0.5114 -0.0000 -0.0000 -0.0000 -0.3976 0.2856
15 O *px 0.0000 -0.0000 -0.2052 -0.0000 -0.0000 -0.0000 -0.5833 0.3524
16 O 2py -0.0038 -0.1354 -0.0000 0.5474 -0.0000 -0.2595 0.0000 -0.0000
17 O *py -0.0000 -0.0082 -0.0000 0.3501 -0.0000 -0.3170 0.0000 0.0000
18 O 2pz -0.0000 0.0000 0.0000 -0.0000 -0.6341 0.0000 0.0000 0.0000
19 O *pz 0.0000 -0.0000 -0.0000 -0.0000 -0.4934 -0.0000 0.0000 -0.0000
20 O *d2- 0.0000 -0.0000 -0.0229 -0.0000 -0.0000 -0.0000 -0.0040 -0.1034
21 O *d1- 0.0000 0.0000 0.0000 -0.0000 -0.0206 -0.0000 0.0000 -0.0000
22 O *d0 0.0017 0.0077 0.0000 -0.0097 0.0000 0.0057 -0.0000 -0.0000
23 O *d1+ 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000
24 O *d2+ -0.0007 -0.0004 -0.0000 -0.0171 0.0000 0.0072 0.0000 0.0000
--
++ Molecular Charges:
------------------
Mulliken charges per center and basis function type
---------------------------------------------------
H1 H2 O
1s 0.6770 0.6770 1.9862
2s 0.0000 0.0000 1.0482
2px 0.0000 0.0000 0.8103
2pz 0.0000 0.0000 1.1329
2py 0.0000 0.0000 0.9460
*s 0.0868 0.0868 0.6471
*px 0.0275 0.0275 0.3507
*pz 0.0210 0.0210 0.8237
*py 0.0222 0.0222 0.5750
*d2+ 0.0000 0.0000 0.0005
*d1+ 0.0000 0.0000 0.0000
*d0 0.0000 0.0000 0.0020
*d1- 0.0000 0.0000 0.0013
*d2- 0.0000 0.0000 0.0072
Total 0.8345 0.8345 8.3311
N-E 0.1655 0.1655 -0.3311
Total electronic charge= 10.000000
Total charge= -0.000000
--
++ Molecular Properties:
---------------------
Charge (e):
= -0.0000
Dipole Moment (Debye):
Origin of the operator (Ang)= 0.0000 0.0000 0.0000
X= -0.0000 Y= 2.0304 Z= -0.0000 Total= 2.0304
Quadrupole Moment (Debye*Ang):
Origin of the operator (Ang)= 0.0000 0.0658 0.0000
XX= -4.3118 XY= -0.0000 XZ= -0.0000 YY= -5.7882
YZ= 0.0000 ZZ= -7.0330
In traceless form (Debye*Ang)
XX= 2.0988 XY= -0.0000 XZ= -0.0000 YY= -0.1158
YZ= 0.0000 ZZ= -1.9830
--
--- Stop Module: scf at Mon Jul 22 14:12:54 2013 /rc=0 ---
***
--- Start Module: check at Mon Jul 22 14:13:01 2013
Actual value Reference Error Allowed
MOLDEN_CMO 77.7705184345 77.7705184345 0.210E-10 0.100E-01
--- Stop Module: check at Mon Jul 22 14:13:03 2013 /rc=0 ---
***
--- Start Module: seward at Mon Jul 22 14:13:15 2013
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
MOLCAS executing module SEWARD with 256 MB of memory
at 14:13:18 Mon Jul 22 2013
Parallel run using 8 nodes, running replicate-data mode
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
SEWARD will generate:
Multipole Moment integrals up to order 2
Kinetic Energy integrals
Nuclear Attraction integrals (point charge)
One-Electron Hamiltonian integrals
RI decomposed two-electron repulsion integrals stored Cholesky style
- RIJ auxiliary basis
Title:
Comparison to Turbomole
Integrals are discarded if absolute value <: 0.10E-12
Integral cutoff threshold is set to <: 0.10E-11
++ Symmetry information:
---------------------
--- Group Generators ---
Reflection in the xy-plane
Character Table for Cs
E s(xy)
a' 1 1 x, y, xy, Rz
a" 1 -1 z, xz, Ry, yz, Rx, I
--
Unitary symmetry adaptation
Basis set label:H.DZP....
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
Basis set label:O.SVP....
Valence basis set:
==================
Associated Effective Charge 8.000000 au
Associated Actual Charge 8.000000 au
Nuclear Model: Point charge
Shell nPrim nBasis Cartesian Spherical Contaminant
s 7 3 X
p 4 2 X
d 1 1 X
++ Molecular structure info:
-------------------------
************************************************
**** Cartesian Coordinates / Bohr, Angstrom ****
************************************************
Center Label x y z x y z
1 H1 1.434450 1.110842 0.000000 0.759078 0.587832 0.000000
2 H2 -1.434450 1.110842 0.000000 -0.759078 0.587832 0.000000
3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
***************************************
* InterNuclear Distances / Bohr *
***************************************
1 H1 2 H2 3 O
1 H1 0.000000
2 H2 2.868900 0.000000
3 O 1.814281 1.814281 0.000000
*******************************************
* InterNuclear Distances / Angstrom *
*******************************************
1 H1 2 H2 3 O
1 H1 0.000000
2 H2 1.518157 0.000000
3 O 0.960076 0.960076 0.000000
**************************************
* Valence Bond Angles / Degree *
**************************************
Atom centers Phi
2 H2 1 H1 3 O 37.75
1 H1 2 H2 3 O 37.75
1 H1 3 O 2 H2 104.49
--
Nuclear Potential Energy 9.16748459 au
Basis set specifications :
Symmetry species a' a"
Basis functions 18 6
RI vectors 37 16
--- Stop Module: seward at Mon Jul 22 14:13:28 2013 /rc=0 ---
--- Module seward spent 13 seconds
***
--- Start Module: check at Mon Jul 22 14:13:38 2013
Check completed. Nothing special to report...
--- Stop Module: check at Mon Jul 22 14:13:39 2013 /rc=0 ---
***
--- Start Module: scf at Mon Jul 22 14:13:46 2013
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
MOLCAS executing module SCF with 256 MB of memory
at 14:13:48 Mon Jul 22 2013
Parallel run using 8 nodes, running replicate-data mode
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
MO-based-Exchange Cholesky. MO-transformation in reduced sets
++ Input section
Header of the integral files:
Comparison to Turbomole
Integrals generated by seward 4.2.0 , Mon Jul 22 14:13:19 2013
Cartesian coordinates in Angstrom:
--------------------------------------------
No. Label X Y Z
--------------------------------------------
1 H1 0.75908 0.58783 0.00000
2 H2 -0.75908 0.58783 0.00000
3 O 0.00000 0.00000 0.00000
--------------------------------------------
Nuclear repulsion energy = 9.167485
--
Orbital specifications :
Symmetry species 1 2
a' a"
Frozen orbitals 0 0
Occupied orbitals 4 1
Secondary orbitals 14 5
Deleted orbitals 0 0
Total number of orbitals 18 6
Number of basis functions 18 6
Molecular charge 0.000
The same grid will be used for all iterations.
SCF Algorithm: RI/DF
D(i)-D(i-1) density differences are used
Number of density matrices in core 400
Maximum number of NDDO SCF iterations 400
Maximum number of HF SCF iterations 400
Threshold for SCF energy change 0.10E-03
Threshold for density matrix 0.10E-03
Threshold for Fock matrix 0.15E-03
Threshold for linear dependence 0.10E-04
Threshold at which DIIS is turned on 0.15E+00
Threshold at which QNR/C2DIIS is turned on 0.15E+00
Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04
DIIS extrapolation of the SCF procedure
All orbitals punched on: SCFORB
Detected guessorb starting orbitals
++ Convergence information
LDA iterations: Energy and convergence statistics
Iter Tot. LDA One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time
Energy Energy Energy Change Delta Norm in Sec.
1 -75.84468196 -131.78517866 46.77301211 0.00E+00 0.28E+00* 0.15E+00* 0.36E+01 0.41E+02 NoneDa 0.
2 -75.96605985 -131.59734759 46.46380314 -0.12E+00* 0.14E+00* 0.75E-01* 0.13E+01 0.64E+00 Damp 0.
3 -75.97211409 -132.88530122 47.74570254 -0.61E-02* 0.16E+00* 0.75E-01* 0.50E+00 0.60E+00 QNRc2D 0.
4 -75.99011977 -131.91110014 46.75349578 -0.18E-01* 0.21E-01* 0.47E-01* 0.22E+00 0.42E+00 QNRc2D 0.
5 -75.99099129 -132.00325303 46.84477715 -0.87E-03* 0.12E-02* 0.57E-02* 0.50E-01 0.56E-01 QNRc2D 0.
6 -75.99099319 -132.00156834 46.84309056 -0.19E-05 0.14E-03* 0.14E-03 0.56E-02 0.93E-03 QNRc2D 0.
7 -75.99099322 -132.00164440 46.84316659 -0.28E-07 0.14E-04 0.14E-04 0.77E-03 0.83E-04 QNRc2D 0.
Convergence after 7 Macro Iterations and 2 additional LS Iterations...
--
*****************************************************************************************************************************
* *
* SCF/KS-DFT Program, Final results *
* Molcas version 7.8 *
* *
* *
* Final Results *
* *
*****************************************************************************************************************************
:: Total KS-DFT energy -75.9909932210
One-electron energy -132.0016443983
Two-electron energy 46.8431665854
Nuclear repulsion energy 9.1674845919
Kinetic energy (interpolated) 75.6420868182
Virial theorem 1.0046125962
Total spin, S(S+1) 0.0000000000
Total spin, S 0.0000000000
Max non-diagonal density matrix element 0.0000000000
Max non-diagonal Fock matrix element 0.0000136676
All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed
++ Molecular orbitals:
-------------------
Title: RKS-DFT orbitals
Molecular orbitals for symmetry species 1: a'
Orbital 1 2 3 4 5 6 7
Energy -18.5984 -0.9014 -0.4797 -0.3235 0.0129 0.0906 0.5110
Occ. No. 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000
1 H1 1s 0.0032 0.2059 -0.3216 0.1875 0.1289 0.1376 -0.9602
2 H1 *s -0.0029 0.0155 -0.1066 0.0645 0.8011 1.2481 0.8876
3 H1 *px -0.0034 -0.0313 0.0115 -0.0222 0.0119 0.0075 -0.0405
4 H1 *py -0.0027 -0.0141 0.0240 0.0171 0.0037 0.0123 -0.1107
5 H2 1s 0.0032 0.2059 0.3216 0.1875 0.1289 -0.1376 0.9602
6 H2 *s -0.0029 0.0155 0.1066 0.0645 0.8011 -1.2481 -0.8876
7 H2 *px 0.0034 0.0313 0.0115 0.0222 -0.0119 0.0075 -0.0405
8 H2 *py -0.0027 -0.0141 -0.0240 0.0171 0.0037 -0.0123 0.1107
9 O 1s 0.9869 0.2744 -0.0000 -0.1151 -0.1110 0.0000 -0.0000
10 O 2s -0.0470 0.5353 -0.0000 -0.2208 -0.1990 -0.0000 -0.0000
11 O *s 0.0174 0.2637 -0.0000 -0.3717 -0.9195 0.0000 0.0000
12 O 2px 0.0000 -0.0000 -0.5114 -0.0000 -0.0000 -0.3976 0.2856
13 O *px 0.0000 0.0000 -0.2052 -0.0000 -0.0000 -0.5833 0.3524
14 O 2py -0.0038 0.1354 -0.0000 0.5474 -0.2595 0.0000 -0.0000
15 O *py -0.0000 0.0082 -0.0000 0.3501 -0.3170 0.0000 0.0000
16 O *d2- 0.0000 0.0000 -0.0229 -0.0000 -0.0000 -0.0040 -0.1034
17 O *d0 0.0017 -0.0077 0.0000 -0.0097 0.0057 -0.0000 -0.0000
18 O *d2+ -0.0007 0.0004 -0.0000 -0.0171 0.0072 0.0000 0.0000
Molecular orbitals for symmetry species 2: a"
Orbital 1
Energy -0.2501
Occ. No. 2.0000
1 H1 *pz -0.0317
2 H2 *pz -0.0317
3 O 2pz -0.6341
4 O *pz -0.4934
5 O *d1- -0.0206
6 O *d1+ 0.0000
--
++ Molecular Charges:
------------------
Mulliken charges per center and basis function type
---------------------------------------------------
H1 H2 O
1s 0.6770 0.6770 1.9862
2s 0.0000 0.0000 1.0482
2px 0.0000 0.0000 0.8103
2pz 0.0000 0.0000 1.1329
2py 0.0000 0.0000 0.9460
*s 0.0868 0.0868 0.6471
*px 0.0275 0.0275 0.3507
*pz 0.0210 0.0210 0.8237
*py 0.0222 0.0222 0.5750
*d2+ 0.0000 0.0000 0.0005
*d1+ 0.0000 0.0000 0.0000
*d0 0.0000 0.0000 0.0020
*d1- 0.0000 0.0000 0.0013
*d2- 0.0000 0.0000 0.0072
Total 0.8345 0.8345 8.3311
N-E 0.1655 0.1655 -0.3311
Total electronic charge= 10.000000
Total charge= -0.000000
--
++ Molecular Properties:
---------------------
Charge (e):
= -0.0000
Dipole Moment (Debye):
Origin of the operator (Ang)= 0.0000 0.0000 0.0000
X= -0.0000 Y= 2.0304 Z= 0.0000 Total= 2.0304
Quadrupole Moment (Debye*Ang):
Origin of the operator (Ang)= 0.0000 0.0658 0.0000
XX= -4.3118 XY= -0.0000 XZ= 0.0000 YY= -5.7882
YZ= 0.0000 ZZ= -7.0330
In traceless form (Debye*Ang)
XX= 2.0988 XY= -0.0000 XZ= 0.0000 YY= -0.1158
YZ= 0.0000 ZZ= -1.9830
--
--- Stop Module: scf at Mon Jul 22 14:13:51 2013 /rc=0 ---
***
--- Start Module: check at Mon Jul 22 14:13:58 2013
Actual value Reference Error Allowed
MOLDEN_CMO 77.7705184345 77.7705184345 0.230E-10 0.100E-01
--- Stop Module: check at Mon Jul 22 14:14:00 2013 /rc=0 ---
***
--- Start Module: seward at Mon Jul 22 14:14:10 2013
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
MOLCAS executing module SEWARD with 256 MB of memory
at 14:14:11 Mon Jul 22 2013
Parallel run using 8 nodes, running replicate-data mode
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
SEWARD will generate:
Multipole Moment integrals up to order 2
Kinetic Energy integrals
Nuclear Attraction integrals (point charge)
One-Electron Hamiltonian integrals
RI decomposed two-electron repulsion integrals stored Cholesky style
- RIJ auxiliary basis
Title:
Comparison to Turbomole
Integrals are discarded if absolute value <: 0.10E-12
Integral cutoff threshold is set to <: 0.10E-11
++ Symmetry information:
---------------------
--- Group Generators ---
Reflection in the yz-plane
Reflection in the xy-plane
Character Table for C2v
E s(yz) s(xy) C2(y)
a1 1 1 1 1 y
b1 1 -1 1 -1 x, xy, Rz
b2 1 1 -1 -1 z, yz, Rx
a2 1 -1 -1 1 xz, Ry, I
--
Unitary symmetry adaptation
Basis set label:H.DZP....
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
Basis set label:O.SVP....
Valence basis set:
==================
Associated Effective Charge 8.000000 au
Associated Actual Charge 8.000000 au
Nuclear Model: Point charge
Shell nPrim nBasis Cartesian Spherical Contaminant
s 7 3 X
p 4 2 X
d 1 1 X
++ Molecular structure info:
-------------------------
************************************************
**** Cartesian Coordinates / Bohr, Angstrom ****
************************************************
Center Label x y z x y z
1 H1 1.434450 1.110842 0.000000 0.759078 0.587832 0.000000
2 H1 -1.434450 1.110842 0.000000 -0.759078 0.587832 0.000000
3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
***************************************
* InterNuclear Distances / Bohr *
***************************************
1 H1 2 H1 3 O
1 H1 0.000000
2 H1 2.868900 0.000000
3 O 1.814281 1.814281 0.000000
*******************************************
* InterNuclear Distances / Angstrom *
*******************************************
1 H1 2 H1 3 O
1 H1 0.000000
2 H1 1.518157 0.000000
3 O 0.960076 0.960076 0.000000
**************************************
* Valence Bond Angles / Degree *
**************************************
Atom centers Phi
2 H1 1 H1 3 O 37.75
1 H1 2 H1 3 O 37.75
1 H1 3 O 2 H1 104.49
--
Nuclear Potential Energy 9.16748459 au
Basis set specifications :
Symmetry species a1 b1 b2 a2
Basis functions 11 7 4 2
4:4:nga_access:cannot access top of the patch:: 2
(rank:4 hostname:wn453 pid:11312):ARMCI DASSERT fail. src/common/armci.c:ARMCI_Error():208 cond:0
2:2:nga_access:cannot access top of the patch:: 0
(rank:2 hostname:wn708 pid:13951):ARMCI DASSERT fail. src/common/armci.c:ARMCI_Error():208 cond:0
6:6:nga_access:cannot access top of the patch:: 4
(rank:6 hostname:wn449 pid:21890):ARMCI DASSERT fail. src/common/armci.c:ARMCI_Error():208 cond:0
5:5:nga_access:cannot access top of the patch:: 3
(rank:5 hostname:wn453 pid:11313):ARMCI DASSERT fail. src/common/armci.c:ARMCI_Error():208 cond:0
3:3:nga_access:cannot access top of the patch:: 1
(rank:3 hostname:wn708 pid:13952):ARMCI DASSERT fail. src/common/armci.c:ARMCI_Error():208 cond:0
7:7:nga_access:cannot access top of the patch:: 5
(rank:7 hostname:wn449 pid:21891):ARMCI DASSERT fail. src/common/armci.c:ARMCI_Error():208 cond:0
0:Terminate signal was sent, status=: 15
(rank:0 hostname:wn443 pid:17496):ARMCI DASSERT fail. src/common/signaltrap.c:SigTermHandler():472 cond:0
--- Stop Module: seward at Mon Jul 22 14:14:14 2013 /rc= -1 (Unknown) ---
Aborting..