Dear molpro users,
I encountered a problem when trying to run a geometry optimization
with local mp2.
The lmp2 method works fine (with and without the multp option)
for a single point calculation but aborts when I try to run a geometry
optimization using the optg option printing the error message:
********************************************************************************************************************************
ERROR IN POSINP: CODE MP2 NOT FOUND
ERROR EXIT
CURRENT STACK: MAIN
**********************************************************************************************************************************
I attach my input and output files.
What's wrong?
--
Yours sincerely / Mit freundlichen Gruessen
Dr. Ludger Palm
Leibniz-Rechenzentrum der Bayerischen Akademie der Wissenschaften
Barer Strasse 21, 80333 Muenchen, Germany
[EMAIL PROTECTED]
Phone: +(0)89-289-28792, Fax: +(0)89-2809460
***,ethan
memory,50,m
geomtyp=xyz
geometry={nosym;noorient;angstrom
8
ethan
C .000000 .000050 -.762189
C .000000 -.000050 .762189
H .000000 -1.018767 1.157182
H -.882213 .509270 1.157282
H .882213 .509270 1.157282
H -.882213 -.509270 -1.157282
H .882213 -.509270 -1.157282
H .000000 1.018767 -1.157182
}
basis=sto-3g
gdirect
hf
!lmp2;multp
lmp2
optg
Primary working directories: /tmp/a283208
Secondary working directories: /tmp/a283208
blaslib=default
mxmblk= 32 mxmbln= 32 ncache= 65536 mindgm= 32 mindgv= 32 mindgc= 24 mindgl= 8
mindgr= 4 noblas=0 nroll=2 minvec=7
default implementation of scratch files=df
Including file /usr/local/sys/molpro/molpro2002.6_patched_2003-07-22/bin/molproi.rc
***,ethan
memory,50,m
geomtyp=xyz
geometry={nosym;noorient;angstrom
8
ethan
C .000000 .000050 -.762189
C .000000 -.000050 .762189
H .000000 -1.018767 1.157182
H -.882213 .509270 1.157282
H .882213 .509270 1.157282
H -.882213 -.509270 -1.157282
H .882213 -.509270 -1.157282
H .000000 1.018767 -1.157182
}
basis=sto-3g
gdirect
hf
!lmp2;multp
lmp2
optg
Variables initialized (303), CPU time= 0.01 sec
Default parameters read. Elapsed time= 0.03 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University of Birmingham, 1997
Version 2002.6 linked 23 Jul 2003 14:39:32
**********************************************************************************************************************************
LABEL * ETHAN
Linux-2.4.27-pre1/lxsrv1(i686) 32 bit version
DATE: 15-Jul-04 TIME: 16:53:34
**********************************************************************************************************************************
Installed patches: dft_orbital_hi enest_dummy fujitsu-ssl2 fujitsu_conf modelopt
molden_orbital_normalization
mpputil mxm_fujitsu nec_parse patcher_printf readop_multipole_np
**********************************************************************************************************************************
SETTING GEOMTYP = XYZ
SETTING BASIS = STO-3G
Variable memory set to 50000000 words, buffer space 230000 words
Using spherical harmonics
Library entry C S STO-3G selected for orbital group 1
Library entry C P STO-3G selected for orbital group 1
Library entry H S STO-3G selected for orbital group 2
1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets)
Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Point group C1
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 C 6.00 0.000000000 0.000094486 -1.440328362
2 C 6.00 0.000000000 -0.000094486 1.440328362
3 H 1.00 0.000000000 -1.925190476 2.186756899
4 H 1.00 -1.667140834 0.962380754 2.186945872
5 H 1.00 1.667140834 0.962380754 2.186945872
6 H 1.00 -1.667140834 -0.962380754 -2.186945872
7 H 1.00 1.667140834 -0.962380754 -2.186945872
8 H 1.00 0.000000000 1.925190476 -2.186756899
Bond lengths in Bohr (Angstrom)
1--2 2.880656729 1--6 2.064740868 1--7 2.064740868 1--8 2.064739725 2--3
2.064739725
(1.524378003) (1.092613893) (1.092613893) (1.092613288)
(1.092613288)
2--4 2.064740868 2--5 2.064740868
(1.092613893) (1.092613893)
Bond angles
1--2--3 111.19685124 1--2--4 111.19682543 1--2--5 111.19682543 2--1--6
111.19682543
2--1--7 111.19682543 2--1--8 111.19685124 3--2--4 107.69183623 3--2--5
107.69183623
4--2--5 107.69184945 6--1--7 107.69184945 6--1--8 107.69183623 7--1--8
107.69183623
NUCLEAR CHARGE: 18
NUMBER OF PRIMITIVE AOS: 48
NUMBER OF SYMMETRY AOS: 48
NUMBER OF CONTRACTIONS: 16 ( 16A )
NUMBER OF CORE ORBITALS: 2 ( 2A )
NUMBER OF VALENCE ORBITALS: 14 ( 14A )
NUCLEAR REPULSION ENERGY 42.26949206
Eigenvalues of metric
1 0.207E+00 0.250E+00 0.350E+00 0.350E+00 0.391E+00 0.391E+00 0.414E+00
0.960E+00
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 3.04 600 500 700 960 900
950 970 1000 1100 1400
BASINP VAR GEOM ABASIS SYMINP
ZMAT AOBASIS BASIS S T
1410 1200 1210 1080 1600
129 1650 1700
V H0 H01 AOSYM SMH
P2S MOLCAS OPER
PROGRAMS * TOTAL INT
CPU TIMES * 0.18 0.04
REAL TIME * 0.29 SEC
DISK USED * 3.54 MB
**********************************************************************************************************************************
1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
NUMBER OF ELECTRONS: 9+ 9-
CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-07 (Energy)
INTEGRAL THRESHOLDS: 1.00E-08 (Initial) 1.00E-11 (Final)
MAX. NUMBER OF ITERATIONS: 60
INTERPOLATION TYPE: DIIS
INTERPOLATION STEPS: 2 (START) 1 (STEP)
LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN)
Orbital guess generated from atomic densities. Occupancy: 9
Molecular orbital dump at record 2100.2
Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96)
Integral Threshold: 0.1D-07
Threshold for writing integrals: 0.1D-06
Prescreening on density matrix: ON
Calculation will be performed fully direct
ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE
MOMENTS DIIS CPU(IT) CPU(TOT)
1 0.000D+00 0.000D+00 -78.28465648 134.816156 0.000000
0.000000 0.000000 0 1.4 2.2 diag
2 0.000D+00 0.228D-01 -78.30467088 135.729306 0.000000
0.000000 0.000000 1 0.7 3.0 diag
3 0.255D-01 0.432D-02 -78.30576605 135.541377 0.000000
0.000000 0.000000 2 0.7 3.6 diag
4 0.659D-02 0.883D-03 -78.30580359 135.587137 0.000000
0.000000 0.000000 3 0.7 4.3 diag
5 0.141D-02 0.552D-04 -78.30580402 135.584369 0.000000
0.000000 0.000000 4 0.6 4.9 diag
6 0.829D-04 0.423D-05 -78.30580426 135.584394 0.000000
0.000000 0.000000 5 0.6 5.6 diag
Reducing integral threshold to 1.00D-11, restarting DIIS
7 0.520D-05 0.248D-06 -78.30580332 135.584390 0.000000
0.000000 0.000000 1 0.8 6.4 diag
8 0.246D-06 0.254D-06 -78.30580332 135.584394 0.000000
0.000000 0.000000 2 0.8 7.2 diag
9 0.131D-06 0.103D-06 -78.30580332 135.584398 0.000000
0.000000 0.000000 0 0.7 8.0 diag
Final occupancy: 9
!RHF STATE 1.1 ENERGY -78.30580332
Nuclear energy 42.26949206
One-electron energy -188.36749429
Two-electron energy 67.79219891
Virial quotient -1.00837348
!RHF STATE 1.1 DIPOLE MOMENTS: 0.00000000 -0.00000001 0.00000006
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 3.04 600 500 700 960 900
950 970 1000 1100 1400
BASINP VAR GEOM ABASIS SYMINP
ZMAT AOBASIS BASIS S T
1410 1200 1210 1080 1600
129 1650 1700
V H0 H01 AOSYM SMH
P2S MOLCAS OPER
2 3 0.27 700 1000 2100
GEOM BASIS RHF
PROGRAMS * TOTAL HF-SCF INT
CPU TIMES * 8.15 7.97 0.04
REAL TIME * 9.14 SEC
DISK USED * 3.63 MB
**********************************************************************************************************************************
1PROGRAM * MP2 (Closed-shell) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan,
P.J. Knowles, 1992, U. Schumann, 2001
Integral-direct implementation by R. Lindh, M. Schuetz, and H.-J.
Werner, 1997
Local implementation by C. Hampel and H.-J. Werner, 1996
M. Schuetz, G. Hetzer, and H.-J. Werner, 1999
Convergence thresholds: THRVAR = 1.00D-12 THRDEN = 1.00D-08
Number of core orbitals: 2 ( 2 )
Number of closed-shell orbitals: 7 ( 7 )
Number of external orbitals: 7 ( 7 )
Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1)
Basis function type restrictions activated in redundancy check
Ordering localized MOs according to charge centroids
Local correlation treatment
===========================
LOCAL=4 IBASO=1 IDLEIG=1 IDLCOR=2 MAXL=0 DELSHL=1 SKIPD=3 LOCSNG=0 LOCMUL=0
MERGEDOM=0 SELECT=0 NONORM= 2 CDELMIN=0.10
Thresholds:
THRLOC=1.00D-06 (Domain redundancy check)
THRORB=1.00D-06 (Norm of projected orbitals)
THRMP2=1.00D-08 (Neglect of small Fock matrix elements)
Orbital domain selection criteria:
CHGFRAC= 0.980 CHGMIN= 0.010 CHGMINH= 0.030 CHGMAX= 0.400
Weak and distant pair selectrion criteria:
WEAKPAIR= 1.000 DISTPAIR= 0.000 VERYDIST= 0.000
Ranking of atoms according to Loewdin charges
Orbital domains
Orb. Atom Charge Crit.
3.1 1 C 1.03 0.00
6 H 0.97 0.99
4.1 1 C 1.03 0.00
7 H 0.97 0.99
5.1 1 C 1.03 0.00
8 H 0.97 0.99
6.1 1 C 1.00 0.00
2 C 1.00 0.99
7.1 2 C 1.03 0.00
3 H 0.97 0.99
8.1 2 C 1.03 0.00
4 H 0.97 0.99
9.1 2 C 1.03 0.00
5 H 0.97 0.99
Number of weak pairs: 9 Rmin= 2.881
Deleting projected core orbital 1.1 (C 1s) Norm= 0.16D-01
Deleting projected core orbital 6.1 (C 1s) Norm= 0.16D-01
Number of orbital pairs: 28
Number of operators K(kl): 28
Number of operators J(kl): 28
Average pair domain sizes: 9 (strong pairs: 8, weak pairs: 12, distant
pairs: 0)
Number of redundant orbitals: 84
Largest S-eigenvalue of redundant functions: 0.3609D-16 Pair: 11 Symmetry: 1
Smallest S-eigenvalue of domains 0.2293D-03 Pair: 16 Symmetry: 1
Number of correlated orbitals: 7
Number of weak pair functions: 9 (treated by MP2)
Number of strong pair functions: 19
Total number of pair functions: 28
Number of singly external local CSFs: 46
Number of doubly external local CSFs: 2497 (all pairs) 1201 (strong
pairs) 1296 (weak pairs)
Total number of local CSFs: 2544 (all pairs) 1248 (strong pairs)
Length of J-op integral file: 0.04 MB
Length of K-op integral file: 0.08 MB
Integral thresholds in DTRAF: 1.0D-08 (AO) 1.0D-08 (SO) 1.0D-08
(PROD)
Paging enabled
Number of operators formed in this pass: 28
Memory needed by dtraf: 1.06 MW
Disk space for bucket sort: 0.03 MW
D2EXT transformation finished. Total time: 0.12 sec (Integrals: 0.00 sec,
Transformation: 0.11 sec)
Minimum memory for LMP2: 0.01 MW, used: 0.02 MW
Threshold for neglect of couplings: 0.10D-07 LMP2ALGO= 1 DYNAMIC=1
ITER. NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE VAR
THR CPU
1 1.03899506 -0.10453315 -78.41033646 -0.10453315 0.39D-01
0.10D-04 0.00
2 1.04008306 -0.10543225 -78.41123557 -0.00089910 0.38D-03
0.10D-04 0.01
3 1.04078087 -0.10636764 -78.41217096 -0.00093539 0.58D-05
0.10D-04 0.01
4 1.04076846 -0.10635141 -78.41215473 0.00001623 0.11D-07
0.10D-06 0.02
5 1.04076815 -0.10635098 -78.41215430 0.00000042 0.16D-10
0.10D-07 0.02
6 1.04076817 -0.10635101 -78.41215432 -0.00000002 0.52D-13
0.10D-07 0.03
7 1.04076817 -0.10635101 -78.41215433 0.00000000 0.88D-16
0.10D-07 0.04
Computing Hylleraas functional
8 1.04076817 -0.10635101 -78.41215433 0.00000000 0.00D+00
0.10D-07 0.04
CPU TIME FOR ITERATIVE MP2: 0.04 SEC
MP2 energy of weak pairs: -0.00240206
Norm of t2 vector: 0.04076817 P-energy: -0.10635101
MP2 energy of weak pairs: -0.002402058322
Reference energy -78.305803317622
Correlation energy -0.106351007396
!LMP2 ENERGY -78.412154325018
Integral thresholds in D3EXT: 1.0D-08 (AO) 1.0D-08 (SO)
1.0D-08 (PROD)
Memory needed by D3EXTcen: 0.01 MW
lenghth of MOCP list before and after adjust: 448 274
lenghth of MOC list before and after adjust: 56 56
Number of Q3 integrals generated overall: 23.781 KW
D3EXT transformation finished. Total time: 0.25 sec (Integrals: 0.21 sec,
Transformation: 0.04 sec)
K(T)L via DTRAF/3EXT in 0.25 sec CPU time
Solving coupled perturbed localization equations
Number of orbital parameters: 21
Norm of right-hand side: 0.4962D-05
Gradient of localization functional: 0.6404D-09
Starting Coupled-perturbed Hartree-Fock, convergence threshold= 1.0D-06
ITER MIC DIIS VAR VARC CPU
1 0 1 0.22D-02 0.52D-03 0.1
2 2 2 0.91D-04 0.73D-05 0.2
3 2 3 0.77D-06 0.27D-07 0.2
CPHF convergence reached in 3 macroiterations and 4 microiterations. Accuracy:
7.7091D-07
Dipole moment expectation values: 0.00000000 -0.00000001 0.00000006
Orbital relaxation contribution: 0.00000000 0.00000000 0.00000000
!LMP2 dipole moments: 0.00000000 -0.00000001 0.00000006
CPU-time for density and lagrangian: 1.42 sec
CPU-time for coupled-perturbed hartree-fock: 0.20 sec
LMP2 Gradient info saved on record 5200.1
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 3.17 600 500 700 960 900
950 970 1000 1100 1400
BASINP VAR GEOM ABASIS SYMINP
ZMAT AOBASIS BASIS S T
1410 1200 1210 1080 1600
129 1650 1700 1380 5200
V H0 H01 AOSYM SMH
P2S MOLCAS OPER JKOP LMP2
2 3 0.27 700 1000 2100
GEOM BASIS RHF
PROGRAMS * TOTAL LMP2 HF-SCF INT
CPU TIMES * 10.25 2.10 7.97 0.04
REAL TIME * 11.37 SEC
DISK USED * 5.00 MB
**********************************************************************************************************************************
STARTING GEOMETRY OPTIMIZATION FOR MP2
CONVERGENCE THRESHOLDS: 0.300D-03 (STEP) 0.300D-03 (GRADIENT) 0.100D-05 (ENERGY)
MAX. NUMBER OF STEPS: 50
*** Long output written to logfile
/afs/lrz-muenchen.de/home/a/a283208/molpro/lmp2/ethan-optg.log ***
Making model hessian for cartesian coordinates
Quadratic Steepest Descent - Minimum Search
Optimization point 1
Variable Last Current Next Gradient
Hessian
E(MP2) / Hartree 0.00000000 -78.41215433 0.00000000
X1 / ANGSTROM 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000
Y1 / ANGSTROM 0.00000000 0.00005000 0.00005065 -0.00000070
0.00000000
Z1 / ANGSTROM 0.00000000 -0.76218900 -0.77441553 0.02574998
0.00000000
X2 / ANGSTROM 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000
Y2 / ANGSTROM 0.00000000 -0.00005000 -0.00005066 0.00000070
0.00000000
Z2 / ANGSTROM 0.00000000 0.76218900 0.77441554 -0.02574999
0.00000000
X3 / ANGSTROM 0.00000000 0.00000000 0.00000000 0.00000000
0.03376591
Y3 / ANGSTROM 0.00000000 -1.01876700 -1.02954799 0.01595755
0.15221942
Z3 / ANGSTROM 0.00000000 1.15718200 1.16823380 -0.00482694
0.15221972
X4 / ANGSTROM 0.00000000 -0.88221300 -0.89154852 0.01381851
0.24070299
Y4 / ANGSTROM 0.00000000 0.50927000 0.51465939 -0.00797786
0.31941593
Z4 / ANGSTROM 0.00000000 1.15728200 1.16833492 -0.00482824
0.31941616
X5 / ANGSTROM 0.00000000 0.88221300 0.89154852 -0.01381851
0.49280193
Y5 / ANGSTROM 0.00000000 0.50927000 0.51465939 -0.00797786
0.49280276
Z5 / ANGSTROM 0.00000000 1.15728200 1.16833491 -0.00482824
0.55433025
X6 / ANGSTROM 0.00000000 -0.88221300 -0.89154852 0.01381851
0.55433063
Y6 / ANGSTROM 0.00000000 -0.50927000 -0.51465939 0.00797786
0.75104857
Z6 / ANGSTROM 0.00000000 -1.15728200 -1.16833492 0.00482825
1.38547436
X7 / ANGSTROM 0.00000000 0.88221300 0.89154852 -0.01381851
2.71798117
Y7 / ANGSTROM 0.00000000 -0.50927000 -0.51465939 0.00797786
4.18974607
Z7 / ANGSTROM 0.00000000 -1.15728200 -1.16833492 0.00482824
4.18974989
X8 / ANGSTROM 0.00000000 0.00000000 0.00000000 0.00000000
4.60071815
Y8 / ANGSTROM 0.00000000 1.01876700 1.02954798 -0.01595754
4.60072249
Z8 / ANGSTROM 0.00000000 -1.15718200 -1.16823380 0.00482694
5.00479647
Convergence: 0.00000000 (line search) 0.07858121 (total)
CPU FOR INTEGRALS: 0.0 SEC
CPU FOR HF-SCF : 5.2 SEC
ERROR IN POSINP: CODE MP2 NOT FOUND
CURRENT STACK: MAIN
GEOMETRY OPTIMIZATION STEP 1
1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh
MP2 Gradient info restored from record 5200.1
Number of core orbitals: 2 ( 2 )
Number of closed-shell orbitals: 7 ( 7 )
Number of external orbitals: 7 ( 7 )
Threshold for contributions to the gradient: .100E-08
Integral thresholds in T2TRAN: 1.0D-09 (PROD)
Available memory for Transformation: 47959714 words
Memory needed for incore algorithm: 16676 words
Minimum memory needed: 5933 words
Memory used for transformation: 0.02 MW
Available memory for gradients: 49.95 MW
CPU for transformation: 0.02 sec
CPU for integrals and gradient: 1.34 sec
Total CPU: 1.36 sec
Prescreening statistics:
========================
Total number of shell quadruplets: 1.54D+03
Number of shell quadruplets processed: 1.54D+03 (100.00%)
LMP2 GRADIENT FOR STATE 1.1
Atom dE/dx dE/dy dE/dz
1 0.000000000 -0.000000369 0.013626304
2 0.000000000 0.000000368 -0.013626308
3 0.000000000 0.008444371 -0.002554305
4 0.007312443 -0.004221704 -0.002554996
5 -0.007312443 -0.004221704 -0.002554996
6 0.007312441 0.004221703 0.002554998
7 -0.007312442 0.004221703 0.002554997
8 0.000000000 -0.008444367 0.002554305
PROGRAM * OPT (Geometry optimization step) Author: F. Eckert
Geometry written to block 1 of record 700
Using points 1 to 1 from record 700.1, wavefunction type=MP2
Making model hessian for cartesian coordinates
No hessian update for point 1
Quadratic Steepest Descent - Minimum Search
Optimization point 1
Variable Last Current Next Gradient
Hessian
E(MP2) / Hartree 0.00000000 -78.41215433 0.00000000
X1 / ANGSTROM 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000
Y1 / ANGSTROM 0.00000000 0.00005000 0.00005065 -0.00000070
0.00000000
Z1 / ANGSTROM 0.00000000 -0.76218900 -0.77441553 0.02574998
0.00000000
X2 / ANGSTROM 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000
Y2 / ANGSTROM 0.00000000 -0.00005000 -0.00005066 0.00000070
0.00000000
Z2 / ANGSTROM 0.00000000 0.76218900 0.77441554 -0.02574999
0.00000000
X3 / ANGSTROM 0.00000000 0.00000000 0.00000000 0.00000000
0.03376591
Y3 / ANGSTROM 0.00000000 -1.01876700 -1.02954799 0.01595755
0.15221942
Z3 / ANGSTROM 0.00000000 1.15718200 1.16823380 -0.00482694
0.15221972
X4 / ANGSTROM 0.00000000 -0.88221300 -0.89154852 0.01381851
0.24070299
Y4 / ANGSTROM 0.00000000 0.50927000 0.51465939 -0.00797786
0.31941593
Z4 / ANGSTROM 0.00000000 1.15728200 1.16833492 -0.00482824
0.31941616
X5 / ANGSTROM 0.00000000 0.88221300 0.89154852 -0.01381851
0.49280193
Y5 / ANGSTROM 0.00000000 0.50927000 0.51465939 -0.00797786
0.49280276
Z5 / ANGSTROM 0.00000000 1.15728200 1.16833491 -0.00482824
0.55433025
X6 / ANGSTROM 0.00000000 -0.88221300 -0.89154852 0.01381851
0.55433063
Y6 / ANGSTROM 0.00000000 -0.50927000 -0.51465939 0.00797786
0.75104857
Z6 / ANGSTROM 0.00000000 -1.15728200 -1.16833492 0.00482825
1.38547436
X7 / ANGSTROM 0.00000000 0.88221300 0.89154852 -0.01381851
2.71798117
Y7 / ANGSTROM 0.00000000 -0.50927000 -0.51465939 0.00797786
4.18974607
Z7 / ANGSTROM 0.00000000 -1.15728200 -1.16833492 0.00482824
4.18974989
X8 / ANGSTROM 0.00000000 0.00000000 0.00000000 0.00000000
4.60071815
Y8 / ANGSTROM 0.00000000 1.01876700 1.02954798 -0.01595754
4.60072249
Z8 / ANGSTROM 0.00000000 -1.15718200 -1.16823380 0.00482694
5.00479647
Convergence: 0.00000000 (line search) 0.07858121 (total)
Recomputing integrals since geometry changed
1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets)
Author: Roland Lindh, 1990
Geometry written to block 2 of record 700
Point group C1
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 C 6.00 0.000000000 0.000095724 -1.463433150
2 C 6.00 0.000000000 -0.000095728 1.463433167
3 H 1.00 0.000000000 -1.945563597 2.207641774
4 H 1.00 -1.684782413 0.972565228 2.207832860
5 H 1.00 1.684782413 0.972565228 2.207832851
6 H 1.00 -1.684782413 -0.972565218 -2.207832871
7 H 1.00 1.684782413 -0.972565218 -2.207832864
8 H 1.00 0.000000000 1.945563581 -2.207641767
Bond lengths in Bohr (Angstrom)
1--2 2.926866324 1--6 2.082952719 1--7 2.082952717 1--8 2.082952628 2--3
2.082952635
(1.548831069) (1.102251190) (1.102251189) (1.102251141)
(1.102251145)
2--4 2.082952716 2--5 2.082952713
(1.102251188) (1.102251186)
Bond angles
1--2--3 110.93732549 1--2--4 110.93733070 1--2--5 110.93733046 2--1--6
110.93733148
2--1--7 110.93733130 2--1--8 110.93732586 3--2--4 107.96615715 3--2--5
107.96615728
4--2--5 107.96615047 6--1--7 107.96615020 6--1--8 107.96615626 7--1--8
107.96615636
NUCLEAR CHARGE: 18
NUMBER OF PRIMITIVE AOS: 48
NUMBER OF SYMMETRY AOS: 48
NUMBER OF CONTRACTIONS: 16 ( 16A )
NUMBER OF CORE ORBITALS: 2 ( 2A )
NUMBER OF VALENCE ORBITALS: 14 ( 14A )
NUCLEAR REPULSION ENERGY 41.78156904
Eigenvalues of metric
1 0.215E+00 0.256E+00 0.357E+00 0.357E+00 0.396E+00 0.396E+00 0.428E+00
0.961E+00
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
CPU FOR INTEGRALS: 0.0 SEC
********************************************************************************************************************************
1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
NUMBER OF ELECTRONS: 9+ 9- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet
CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-08 (Energy)
INTEGRAL THRESHOLDS: 1.00E-08 (Initial) 1.00E-11 (Final)
MAX. NUMBER OF ITERATIONS: 60
INTERPOLATION TYPE: DIIS
INTERPOLATION STEPS: 2 (START) 1 (STEP)
LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN)
NUMBER OF CLOSED-SHELL ORBITALS: 9 ( 9 )
NUMBER OF OPEN-SHELL ORBITALS: 0 ( 0 )
Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1)
Molecular orbital dump at record 2100.2
Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96)
Integral Threshold: 0.1D-10
Threshold for writing integrals: 0.1D-06
Prescreening on density matrix: ON
Calculation will be performed fully direct
ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE
MOMENTS DIIS CPU(IT) CPU(TOT)
1 0.000D+00 0.000D+00 -78.30472135 134.795992 0.000000
0.000000 0.000000 0 1.2 1.2 diag
2 0.000D+00 0.124D-02 -78.30477914 134.732681 0.000000
0.000000 0.000000 1 0.9 2.0 diag
3 0.123D-02 0.243D-03 -78.30478211 134.744334
