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|
This run of MOLCAS is using the pymolcas driver
OPE
OPE NMOL CASOP ENMOLC A SO
OPE NMOLC AS OP EN MO LC AS OP
OPENM OL CA SO PE NM OL CA SOP EN
OP EN MO LC AS OP ENMOL CASO PENMOL
OP EN MO LC AS OP EN MO LC ASO
OP E NMOL C AS OP EN MO LC AS OP
OP E NMO LC AS OPEN MO LCASOP EN M
O PEN MO LCA SO
OPE NMO L CAS OP
OPENMOL CASOP ENMOL CASOPE
OPENMOLCA SOPENMOLCASOPEN MOLCASOPE
OPENMOLCAS OP EN MOL CAS
OPENMOLCAS OP ENM O LCA
OPENMOLCAS OPEN MOLCASO P E NMO
OPENMOLCAS OP E N MOL
OPENMOLCA SO PENM O L CAS OPEN MO LCAS
OPENMOLCA SOP ENM O L CAS OP EN MOLC AS O
OPENMOLCA SOPE NM O LCA S OP EN MO
OPENMOLC AS O PEN M OL CA SOPE
OPENMO LCASOPE NMOL C ASO P ENMOLC AS
OPE NMO LCA SO P E NM OL CA SO PE N MO
OPENMOLCA SOPE NMO LCAS O P ENMO
OPENMOLCASOPENMOLCASOPENMOLCASOPENMOLCA
OPENMOLCASOPENMOLCASOPENMOLCASOPE
OPENMOLCASOPENMOLCASOPENM
OPENMOLCASOPENMOLCA version 18.0
OPENMOLCASO
OPE tag o180311-1800
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 py1.10 *
* build 9ead62c274ce0aa10a12879e848d75c9 *
* (after the EMIL interpreter by V. Veryazov) *
*************************************************
configuration info
------------------
C Compiler ID: GNU
C flags: -std=gnu99
Fortran Compiler ID: GNU
Fortran flags: -cpp -fno-aggressive-loop-optimizations -fdefault-integer-8
Definitions: _MOLCAS_;_I8_;_LINUX_
Parallel: OFF (GA=OFF)
------------------------------------------------
|
| Project: water_mpbt2
| Submitted from: /home/kunal/OpenMolcas/build
| Scratch area: /tmp/water_mpbt2
| Save outputs to: /home/kunal/OpenMolcas/build
| Molcas: /home/kunal/OpenMolcas/build
|
| Scratch area is NOT empty
|
| MOLCAS_DRIVER = /usr/local/sbin/pymolcas
| MOLCAS_NPROCS = 1
| MOLCAS_SOURCE = /home/kunal/OpenMolcas
| MOLCAS_STRUCTURE = 0
|
------------------------------------------------
++ --------- Input file ---------
&GATEWAY
coord
3
H 0.7493682 0.0000000 0.4424329
O 0.0000000 0.0000000 -0.1653507
H -0.7493682 0.0000000 0.4424329
basis = sto-3g
group = nosym
&SEWARD
&SCF
&MBPT2
-- ----------------------------------
*** symbolic link created: INPORB -> water_mpbt2.ScfOrb
--- Start Module: gateway at Thu Jul 26 18:40:28 2018 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&GATEWAY
only a single process is used
available to each process: 2.0 GB of memory, 1 thread
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
++ 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.STO-3G.........
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 3 1 X
Basis set label: O.STO-3G.........
Electronic valence basis set:
------------------
Associated Effective Charge 8.000000 au
Associated Actual Charge 8.000000 au
Nuclear Model: Point charge
Shell nPrim nBasis Cartesian Spherical Contaminant
s 6 2 X
p 3 1 X
Basis set label: H.STO-3G.........
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 3 1 X
--
++ Molecular structure info:
-------------------------
************************************************
**** Cartesian Coordinates / Bohr, Angstrom ****
************************************************
Center Label x y z x y z
1 H1 1.416101 0.000000 0.836077 0.749368 0.000000 0.442433
2 O2 0.000000 0.000000 -0.312468 0.000000 0.000000 -0.165351
3 H3 -1.416101 0.000000 0.836077 -0.749368 0.000000 0.442433
***************************************
* InterNuclear Distances / Bohr *
***************************************
1 H1 2 O2 3 H3
1 H1 0.000000
2 O2 1.823320 0.000000
3 H3 2.832201 1.823320 0.000000
*******************************************
* InterNuclear Distances / Angstrom *
*******************************************
1 H1 2 O2 3 H3
1 H1 0.000000
2 O2 0.964859 0.000000
3 H3 1.498736 0.964859 0.000000
**************************************
* Valence Bond Angles / Degree *
**************************************
Atom centers Phi
2 O2 1 H1 3 H3 39.04
1 H1 2 O2 3 H3 101.91
1 H1 3 H3 2 O2 39.04
--
Nuclear Potential Energy 9.12828372 au
--- Stop Module: gateway at Thu Jul 26 18:40:29 2018 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/kunal/OpenMolcas/build
*** symbolic link created: INPORB -> water_mpbt2.ScfOrb
--- Start Module: seward at Thu Jul 26 18:40:29 2018 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&SEWARD
only a single process is used
available to each process: 2.0 GB of memory, 1 thread
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
SEWARD will generate:
Multipole Moment integrals up to order 2
Kinetic Energy integrals
Nuclear Attraction integrals (point charge)
One-Electron Hamiltonian integrals
Velocity integrals
Two-Electron Repulsion integrals
Integrals are discarded if absolute value <: 0.10E-13
Integral cutoff threshold is set to <: 0.10E-15
Nuclear Potential Energy 9.12828372 au
Basis set specifications :
Symmetry species a
Basis functions 7
Input file to MOLDEN was generated!
--- Stop Module: seward at Thu Jul 26 18:40:30 2018 /rc=_RC_ALL_IS_WELL_ ---
*** files: water_mpbt2.GssOrb water_mpbt2.guessorb.h5 water_mpbt2.guessorb.molden xmldump
saved to directory /home/kunal/OpenMolcas/build
>>> EXPORT MOCLAS_PRINT = 3
*** symbolic link created: INPORB -> water_mpbt2.ScfOrb
--- Start Module: scf at Thu Jul 26 18:40:30 2018 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&SCF
only a single process is used
available to each process: 2.0 GB of memory, 1 thread
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
++ Input section:
--------------
Header of the integral files:
Integrals generated by seward 4.2.0 , Thu Jul 26 18:40:29 2018
Cartesian coordinates in Angstrom:
-----------------------------------------------------
No. Label X Y Z
-----------------------------------------------------
1 H1 0.74936820 0.00000000 0.44243290
2 O2 0.00000000 0.00000000 -0.16535070
3 H3 -0.74936820 0.00000000 0.44243290
-----------------------------------------------------
Nuclear repulsion energy = 9.12828372
--
++ Orbital specifications:
-----------------------
Symmetry species 1
a
Frozen orbitals 0
Occupied orbitals 5
Secondary orbitals 2
Deleted orbitals 0
Total number of orbitals 7
Number of basis functions 7
--
Molecular charge 0.000
++ Optimization specifications:
----------------------------
SCF Algorithm: Conventional
Minimized density differences are used
Number of density matrices in core 5
Maximum number of NDDO SCF iterations 400
Maximum number of HF SCF iterations 400
Threshold for SCF energy change 0.10E-08
Threshold for density matrix 0.10E-03
Threshold for Fock matrix 0.15E-03
Threshold for linear dependence 0.10E-08
Threshold at which DIIS is turned on 0.15E+00
Threshold at which QNR/C2DIIS is turned on 0.75E-01
Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04
DIIS extrapolation of the SCF procedure
All orbitals punched on: SCFORB
--
Input vectors read from INPORB
Orbital file label: * SCF orbitals
++ Convergence information
SCF iterations: Energy and convergence statistics
Iter Tot. SCF One-elec. Two-elec. Energy Max Dij or Max Fij DNorm TNorm AccCon Time
Energy Energy Energy Change Delta Norm in Sec.
1 -74.964456404 -122.236942681 38.144202552 0.00E+00 0.21E-11 0.11E-11 0.47E+01 0.21E+02 None 0.
2 -74.964456404 -122.236942681 38.144202552 0.28E-13 0.18E-11 0.95E-13 0.67E-11 0.21E+02 EDIIS 0.
Convergence after 2 Macro Iterations
--
*****************************************************************************************************************************
* *
* SCF/KS-DFT Program, Final results *
* *
* *
* *
* Final Results *
* *
*****************************************************************************************************************************
:: Total SCF energy -74.9644564043
One-electron energy -122.2369426806
Two-electron energy 38.1442025523
Nuclear repulsion energy 9.1282837240
Kinetic energy (interpolated) 74.5717993123
Virial theorem 1.0052654904
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 0.0000000000
All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed
++ Molecular orbitals:
-------------------
Title: SCF orbitals
Molecular orbitals for symmetry species 1: a
Orbital 1 2 3 4 5 6 7
Energy -20.2461 -1.2676 -0.6096 -0.4583 -0.3927 0.6026 0.7259
Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000
1 H1 1s -0.0059 0.1578 -0.4470 0.2837 0.0000 -0.7886 -0.8339
2 O2 1s 0.9942 -0.2329 0.0000 0.1044 0.0000 -0.1301 -0.0000
3 O2 2s 0.0264 0.8357 -0.0000 -0.5421 -0.0000 0.8654 0.0000
4 O2 2px -0.0000 -0.0000 -0.6101 0.0000 0.0000 -0.0000 0.9786
5 O2 2py -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000
6 O2 2pz 0.0044 0.1296 0.0000 0.7669 0.0000 0.7559 0.0000
7 H3 1s -0.0059 0.1578 0.4470 0.2837 -0.0000 -0.7886 0.8339
--
++ Molecular charges:
------------------
Mulliken charges per centre and basis function type
---------------------------------------------------
H1 O2 H3
1s 0.8224 1.9977 0.8224
2s 0.0000 1.8378 0.0000
2px 0.0000 1.0754 0.0000
2pz 0.0000 1.4443 0.0000
2py 0.0000 2.0000 0.0000
Total 0.8224 8.3552 0.8224
N-E 0.1776 -0.3552 0.1776
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= 6.4904E-15 Y= 3.6850E-19 Z= 1.7321E+00 Total= 1.7321E+00
Quadrupole Moment (Debye*Ang):
Origin of the operator (Ang)= 0.0000 0.0000 -0.0973
XX= -4.4363E+00 XY= 2.0785E-19 XZ= 2.5386E-15 YY= -6.1032E+00
YZ= 9.7233E-20 ZZ= -5.1729E+00
In traceless form (Debye*Ang)
XX= 1.2018E+00 XY= 3.1178E-19 XZ= 3.8079E-15 YY= -1.2986E+00
YZ= 1.4585E-19 ZZ= 9.6825E-02
--
Input file to MOLDEN was generated!
###############################################################################
###############################################################################
### ###
### ###
### RunFile label nBas ###
### was used 71 times ###
### ###
### ###
###############################################################################
###############################################################################
--- Stop Module: scf at Thu Jul 26 18:40:30 2018 /rc=_RC_ALL_IS_WELL_ ---
*** files: water_mpbt2.scf.molden water_mpbt2.ScfOrb water_mpbt2.scf.h5 xmldump
saved to directory /home/kunal/OpenMolcas/build
*** symbolic link created: INPORB -> water_mpbt2.ScfOrb
--- Start Module: mbpt2 at Thu Jul 26 18:40:30 2018 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&MBPT2
only a single process is used
available to each process: 2.0 GB of memory, 1 thread
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
Cartesian coordinates in Angstrom:
-----------------------------------------------------
No. Label X Y Z
-----------------------------------------------------
1 H1 0.74936820 0.00000000 0.44243290
2 O2 0.00000000 0.00000000 -0.16535070
3 H3 -0.74936820 0.00000000 0.44243290
-----------------------------------------------------
Nuclear repulsion energy = 9.12828372
Contents of RUNFILE file:
-------------------------
Symmetry species 1
a
Number of basis functions 7
Frozen occupied orbitals 1
Active occupied orbitals 4
Active external orbitals 2
Deleted external orbitals 0
Reference numbers of frozen occupied orbitals according to the original input sequence
symmetry species 1 1
Energies of the active occupied orbitals
symmetry species 1 -1.267586 -0.609564 -0.458310 -0.392669
Energies of the active external orbitals
symmetry species 1 0.602555 0.725944
********************************************************************************************************
* Results *
********************************************************************************************************
Conventional algorithm used...
SCF energy = -74.9644564043 a.u.
Second-order correlation energy = -0.0364237923 a.u.
Total energy = -75.0008801966 a.u.
Reference weight ( Cref**2 ) = 0.98652
:: Total MBPT2 energy -75.0008801966
Zeroth-order energy (E0) = -36.8202538520 a.u.
Shanks-type energy S1(E) = -75.0009150108 a.u.
Data processing and timing information:
Section time(sec)
CPU Elapsed
Input data processing 0.02 0.03
Transformation of integrals 0.00 0.00
MBPT2 calculations (BJAI) 0.00 0.00
Total MBPT2 calculations 0.02 0.03
--- Stop Module: mbpt2 at Thu Jul 26 18:40:30 2018 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/kunal/OpenMolcas/build
Timing: Wall=2.05 User=1.05 System=0.60
|
