[molpro-user] error when using DKH hamiltonian
Lorenzo Lodi
l.lodi at ucl.ac.uk
Tue Mar 15 01:54:11 CET 2016
When I try to run the attached input I get the following error at the
integral-calculation step in the second calculation:
#######################################################
0.0000000000 0.0000000000 0.0000000000
is not a keyword!, Error in keyword.
#######################################################
The error disappears if instead of CASSCF I use, for example, RHF.
Any hints?
Lorenzo
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***, Calculation of TiH --- Input for MOLPRO 2012
MEMORY, 500.00, M
SET, DKROLL=1
SET, DKHO=4
r = 2.20000000
geometry = {Ti; H, Ti, r}
basis={default, cc-pVDZ}
{CASSCF;
ACCURACY, ENERGY=5.e-10; MAXITER, 40;
{ITERATIONS; DO, UNCOUPLE, 1, TO, 4}
OCC,9,3,3,1; CLOSED, 5,2,2,0; FROZEN, 0,0,0,0;
WF, NELEC=23, SYM=2, SPIN=3; STATE,1; LQUANT,3
WF, NELEC=23, SYM=3, SPIN=3; STATE,1; LQUANT,3
EXPEC, LX, LY, LZ
EXPEC2, LXX,LYY,LZZ; ORBPRINT, 20
}
basis={default, cc-pVTZ}
{RHF}
---
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Primary working directories : /scratch/vol0/lorenzo/
Secondary working directories : /scratch/vol0/lorenzo/
Wavefunction directory : /scratch/vol0/lorenzo/
Main file repository : /scratch/vol0/lorenzo/
ARCHNAME : Linux/x86_64
FC : /usr/bin/gfortran
FCVERSION : 4.4.4
BLASLIB : -L/usr/lib64/atlas -lf77blas -lcblas -latlas
id : uclcc
Nodes nprocs
yvette.theory.phys.ucl.ac.uk 1
Using default tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; mincuda=1000; minvec=7
default implementation of scratch files=df
***,Calculation of TiH --- Input for MOLPRO 2012
MEMORY, 500.00, M
SET, DKROLL=1
SET, DKHO=4
r = 2.20000000
geometry = {Ti; H, Ti, r}
basis={default, cc-pVDZ}
{CASSCF;
ACCURACY, ENERGY=5.e-10; MAXITER, 40;
{ITERATIONS; DO, UNCOUPLE, 1, TO, 4}
OCC,9,3,3,1; CLOSED, 5,2,2,0; FROZEN, 0,0,0,0;
WF, NELEC=23, SYM=2, SPIN=3; STATE,1; LQUANT,3
WF, NELEC=23, SYM=3, SPIN=3; STATE,1; LQUANT,3
EXPEC, LX, LY, LZ
EXPEC2, LXX,LYY,LZZ; ORBPRINT, 20
}
basis={default, cc-pVTZ}
{RHF}
---
Variables initialized (660), CPU time= 0.01 sec
Commands initialized (462), CPU time= 0.03 sec, 486 directives.
Default parameters read. Elapsed time= 0.07 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University College Cardiff Consultants Limited, 2008
Version 2010.1 linked 19 Jan 2012 14:11:36
**********************************************************************************************************************************
LABEL * Calculation of TiH ==- Input for MOLPRO 2012
Linux-2.6.32-573.3.1.el6.x86_64/yvette.theory.phys.ucl.ac.uk(x86_64) 64 bit serial versiDATE: 15-Mar-16 TIME: 00:51:25
**********************************************************************************************************************************
SHA1: 833379180250ebe11052d872bd9ff53639690c67
**********************************************************************************************************************************
SETTING DKROLL = 1.00000000
SETTING DKHO = 4.00000000
SETTING R = 2.20000000
Variable memory set to 500000000 words, buffer space 230000 words
SETTING BASIS = CC-PVDZ
Recomputing integrals since basis changed
Using spherical harmonics
Library entry TI S cc-pVDZ selected for orbital group 1
Library entry TI P cc-pVDZ selected for orbital group 1
Library entry TI D cc-pVDZ selected for orbital group 1
Library entry TI F cc-pVDZ selected for orbital group 1
Library entry H S cc-pVDZ selected for orbital group 2
Library entry H P cc-pVDZ 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
Orientation using atomic masses
Molecule type: Linear
Symmetry elements: X,Y
Rotational constants: 377.7308684 377.7308684 0.0000000 GHz (calculated with average atomic masses)
Point group C2v
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 TI 22.00 0.000000000 0.000000000 -0.045358180
2 H 1.00 0.000000000 0.000000000 2.154641820
Bond lengths in Bohr (Angstrom)
1-2 2.200000000
( 1.164189860)
NUCLEAR CHARGE: 23
NUMBER OF PRIMITIVE AOS: 143
NUMBER OF SYMMETRY AOS: 129
NUMBER OF CONTRACTIONS: 48 ( 22A1 + 11B1 + 11B2 + 4A2 )
NUMBER OF CORE ORBITALS: 9 ( 5A1 + 2B1 + 2B2 + 0A2 )
NUMBER OF VALENCE ORBITALS: 7 ( 4A1 + 1B1 + 1B2 + 1A2 )
NUCLEAR REPULSION ENERGY 10.00000000
One-electron integrals computed with SEWARD
4nd-order Douglas-Kroll-Hess method activated. Optimal DKH parametrization is used.
Computing Douglas-Kroll integrals
AO integral compression algorithm 1 Integral accuracy 1.0D-11
1.049 MB (compressed) written to integral file ( 54.7%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 193358. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 193358 RECORD LENGTH: 524288
Memory used in sort: 0.75 MW
SORT1 READ 212721. AND WROTE 112075. INTEGRALS IN 1 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.01 SEC
SORT2 READ 112075. AND WROTE 193358. INTEGRALS IN 4 RECORDS. CPU TIME: 0.03 SEC, REAL TIME: 0.05 SEC
FILE SIZES: FILE 1: 3.8 MBYTE, FILE 4: 4.2 MBYTE, TOTAL: 8.0 MBYTE
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1
EXTRA SYMMETRY OF AOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 1 2 1
EXTRA SYMMETRY OF AOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 1 2 1
Eigenvalues of metric
1 0.109E-03 0.376E-02 0.194E-01 0.379E-01 0.195E+00 0.201E+00 0.305E+00 0.481E+00
2 0.125E-03 0.145E+00 0.265E+00 0.428E+00 0.100E+01 0.100E+01 0.101E+01 0.101E+01
3 0.125E-03 0.145E+00 0.265E+00 0.428E+00 0.100E+01 0.100E+01 0.101E+01 0.101E+01
4 0.195E+00 0.100E+01 0.101E+01 0.179E+01
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 23 3.29 500 610 700 900 950 970 1000 129 960 1700
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS OPER
1101 1401 1411 1412 1650 1100 1400 1410 1200 1210
SR EKINR POTR PVPR MOLCAS S EKIN POT H0 H01
1300 1080 1600
ERIS AOSYM SMH
PROGRAMS * TOTAL INT
CPU TIMES * 1.69 1.39
REAL TIME * 1.92 SEC
DISK USED * 8.49 MB
**********************************************************************************************************************************
1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) S.T. Elbert (1988)
Number of closed-shell orbitals: 9 ( 5 2 2 0 )
Number of active orbitals: 7 ( 4 1 1 1 )
Number of external orbitals: 32 ( 13 8 8 3 )
State symmetry 1
State symmetry 1: Projection for operator LZ squared value = 3
Number of electrons: 5 Spin symmetry=Quartet Space symmetry=2
Number of states: 1
Number of CSFs: 60 (65 determinants, 245 intermediate states)
State symmetry 2
State symmetry 2: Projection for operator LZ squared value = 3
Number of electrons: 5 Spin symmetry=Quartet Space symmetry=3
Number of states: 1
Number of CSFs: 60 (65 determinants, 245 intermediate states)
Iteration controls:
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39
DIAGCI T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T
UNCOUPLE T T T T F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F
WERNER T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T
INTERNAL F T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T
Orbital guess generated from atomic densities. Full valence occupancy: 9 3 3 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 1 2 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 1 2 1
Wavefunction dump at record 2140.2
Convergence thresholds 0.10E-01 (gradient) 0.50E-09 (energy) 0.10E-02 (step length)
Weight factors for state symmetry 1: 0.50000
Weight factors for state symmetry 2: 0.50000
Number of orbital rotations: 192 ( 24 Core/Active 97 Core/Virtual 0 Active/Active 71 Active/Virtual)
Total number of variables: 322
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 50 12 0 -852.32456862 -852.36001564 -0.03544703 0.15788884 0.00043091 0.00000006 0.90D+00 0.16
2 28 14 0 -852.36478135 -852.36634298 -0.00156162 0.03646684 0.00000096 0.00000148 0.14D+00 0.20
3 40 16 0 -852.36753400 -852.36761986 -0.00008586 0.00582954 0.00000001 0.00000011 0.49D-01 0.24
4 40 16 0 -852.36767119 -852.36767875 -0.00000756 0.00222631 0.00000000 0.00000003 0.14D-01 0.28
5 58 40 0 -852.36768215 -852.36768388 -0.00000173 0.00105396 0.00000000 0.00000343 0.64D-02 0.37
6 40 15 0 -852.36768388 -852.36768388 -0.00000000 0.00000057 0.00000004 0.00000033 0.14D-04 0.42
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.49D-07
Results for state 1.2
=====================
!MCSCF STATE 1.2 Energy -852.367683883568
Nuclear energy 10.00000000
Kinetic energy 850.18715380
One electron energy -1189.22547017
Two electron energy 326.85778629
Virial ratio 2.00256476
!MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.27324662
Dipole moment /Debye 0.00000000 0.00000000 -0.69447815
Results for state 1.3
=====================
!MCSCF STATE 1.3 Energy -852.367683883568
Nuclear energy 10.00000000
Kinetic energy 850.18715380
One electron energy -1189.22547018
Two electron energy 326.85778629
Virial ratio 2.00256476
!MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.27324662
Dipole moment /Debye 0.00000000 0.00000000 -0.69447815
State-averaged charge density matrix saved on record 2140.2 (density set 1)
!MCSCF expec <1.2|DMZ|1.2> -0.273246620905 au = -0.694478146759 Debye
!MCSCF expec <1.3|DMZ|1.3> -0.273246623946 au = -0.694478154488 Debye
!MCSCF expec <1.2|LXLX|1.2> 5.553473663966
!MCSCF expec <1.3|LXLX|1.3> 5.553473670124
!MCSCF expec <1.2|LYLY|1.2> 5.553473663966
!MCSCF expec <1.3|LYLY|1.3> 5.553473670122
!MCSCF expec <1.2|LZLZ|1.2> 9.000000000000
!MCSCF expec <1.3|LZLZ|1.3> 9.000000000000
!MCSCF expec <1.2|L**2|1.2> 20.106947327932
!MCSCF expec <1.3|L**2|1.3> 20.106947340245
NATURAL ORBITALS
================
Orb Occ Energy Coefficients
1 1s 1 1s 1 1s 1 1s 1 1s 1 1s 1 2pz 1 2pz 1 2pz 1 2pz
1 2pz 1 3d0 1 3d2+ 1 3d0 1 3d2+ 1 3d0 1 3d2+ 1 4f0 1 4f2+ 2 1s
2 1s 2 2pz
1.1 2.00000 -184.214058 0.972197 -0.234475 0.003118 0.005441 -0.000882 -0.003757 0.000082 0.000994 0.005643 -0.002203
-0.001843 0.000549 0.000000 0.000592 0.000000 0.000146 0.000000 0.000162 0.000000 -0.000259
-0.003560 0.000422
2.1 2.00000 -21.524975 0.234355 0.970388 -0.009245 -0.017922 0.003882 0.013533 0.003170 -0.002889 -0.021418 0.010313
0.006683 -0.001332 0.000000 -0.001790 0.000000 -0.000434 0.000000 -0.000420 0.000000 0.000571
0.010702 -0.001222
3.1 2.00000 -17.749680 -0.001031 -0.003885 -0.002931 -0.001466 -0.001686 -0.001086 0.999848 0.000153 0.049898 -0.041466
-0.013029 0.000186 0.000000 -0.002024 0.000000 0.000838 0.000000 -0.000646 0.000000 0.007226
0.001066 -0.001266
4.1 2.00000 -2.792228 0.000320 0.003202 1.006042 0.031521 -0.011631 -0.030346 -0.000412 0.021970 0.143999 -0.110504
-0.035446 0.001082 0.000000 -0.000269 0.000000 0.003149 0.000000 0.000441 0.000000 0.049167
-0.044285 -0.003308
5.1 2.00000 -1.728369 -0.002743 -0.007383 -0.069653 0.021496 -0.017876 -0.025421 -0.006868 0.936070 0.112505 -0.105500
-0.020035 0.029006 0.000000 -0.013900 0.000000 0.007478 0.000000 0.003143 0.000000 0.224784
-0.091205 -0.020206
6.1 1.96917 -0.409863 -0.015924 -0.042171 -0.224795 0.235700 -0.017899 -0.074181 -0.018248 -0.355381 -0.159069 0.147901
0.053806 0.455193 0.000000 -0.022187 0.000000 -0.006265 -0.000000 0.021683 -0.000000 0.834511
-0.126600 -0.024671
7.1 0.99902 -0.071791 -0.001015 -0.001869 -0.022108 -0.843037 0.016647 -0.052300 -0.002386 -0.053446 0.418261 -0.145439
-0.035343 0.375007 -0.000000 0.042482 -0.000000 0.016794 0.000000 0.001424 0.000000 0.152595
-0.063395 -0.006272
8.1 0.50029 0.144609 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
-0.000000 0.000000 1.004277 -0.000000 0.022235 0.000000 -0.013180 -0.000000 -0.002510 -0.000000
-0.000000 -0.000000
9.1 0.03035 0.548295 -0.021664 -0.055065 -0.294039 -0.562361 -0.198510 -0.088047 -0.010420 -0.268396 -0.266146 -0.061697
0.145796 -0.793933 0.000000 0.214342 0.000000 -0.080702 -0.000000 0.097359 -0.000000 1.083455
0.068904 0.212376
10.1 -0.00000 0.072459 -0.009822 -0.025181 -0.134776 -0.556440 0.050052 0.869982 -0.008574 -0.091856 -4.029042 2.932105
2.206102 -0.000725 -0.000000 -0.022164 -0.000000 -0.176970 0.000000 -0.028181 0.000000 -0.099643
-0.123200 -0.026294
11.1 -0.00000 0.117523 -0.041419 -0.105757 -0.571995 -2.534564 0.321956 3.091661 0.015270 0.173482 4.106123 -2.682194
-1.549366 0.071394 0.000000 0.074716 0.000000 0.297566 -0.000000 0.025189 -0.000000 -0.034178
-0.343895 0.070612
12.1 -0.00000 0.165017 0.056860 0.145319 0.700544 1.736887 0.045232 -0.994810 0.008174 0.186603 -3.549872 2.989746
1.405422 -0.105070 0.000000 -0.005828 -0.000000 1.145446 -0.000000 -0.001140 0.000000 -0.062507
-1.199648 -0.008160
13.1 -0.00000 0.179154 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000
-0.000000 0.000000 -0.359586 0.000000 -0.171311 0.000000 1.182013 0.000000 -0.001714 -0.000000
-0.000000 0.000000
14.1 -0.00000 0.341569 -0.175670 -0.449569 -2.141251 -4.323644 -0.591226 1.522577 -0.096188 -1.268403-19.561843 11.604663
6.215784 -0.361076 -0.000000 -0.277750 -0.000000 -0.682740 0.000000 -0.029745 -0.000000 0.726989
4.016244 -0.150887
15.1 -0.00000 0.646942 0.061700 0.154661 0.619399 -0.412969 2.000445 2.925282 0.038074 0.610640 -2.385729 3.617514
0.547924 0.146586 0.000000 0.203256 -0.000000 0.383267 0.000000 0.103859 -0.000000 0.751272
-4.076461 0.135373
16.1 -0.00000 0.761193 -0.085656 -0.218888 -1.036554 -3.308562 0.958174 2.689572 0.063154 0.237490 43.420389-34.989992
-11.511729 0.243534 0.000000 0.341806 -0.000000 -0.521619 0.000000 -0.008231 0.000000 -1.160215
2.350670 0.293245
17.1 -0.00000 0.929263 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000
0.000000 -0.000000 0.374308 -0.000000 1.593918 0.000000 -1.193145 -0.000000 -0.013468 -0.000000
0.000000 -0.000000
18.1 -0.00000 0.930868 0.284842 0.729874 3.431883 7.058098 0.319281 -2.881864 0.137543 1.709187 26.626662-17.076265
-7.534836 1.199533 0.000000 1.933620 0.000000 -0.425845 -0.000000 0.167986 -0.000000 0.048799
-7.113141 0.394005
19.1 -0.00000 1.076268 0.031369 0.081072 0.364923 0.999580 -0.404629 -0.931943 0.052233 0.205104 36.467476-28.883187
-9.545481 -0.285864 -0.000000 -0.893982 -0.000000 0.712830 0.000000 0.555816 0.000000 0.789542
-0.933564 0.182101
20.1 -0.00000 1.303039 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000
-0.000000 0.000000 0.006946 0.000000 0.021231 -0.000000 -0.014077 0.000000 0.999905 -0.000000
-0.000000 0.000000
21.1 -0.00000 2.287582 0.099806 0.259821 1.200895 1.000357 0.699459 0.389937 0.090091 1.044119 -5.620206 5.577097
1.308472 0.592106 0.000000 -0.194858 0.000000 0.291266 -0.000000 -0.105491 -0.000000 -0.692023
-1.694519 1.375178
22.1 -0.00000 2.456543 0.165322 0.424468 2.086566 3.179461 1.364546 0.007458 0.064189 1.497550-32.372751 29.230193
7.696330 1.643454 0.000000 1.904977 0.000000 -0.706015 -0.000000 1.321472 -0.000000 -3.858482
-2.042650 0.227042
1 2px 1 2px 1 2px 1 2px 1 2px 1 3d1+ 1 3d1+ 1 3d1+ 1 4f1+ 1 4f3+
2 2px
1.2 2.00000 -17.745666 1.000051 0.003363 0.043241 -0.033059 -0.012137 -0.000008 -0.000510 0.000332 -0.000200 0.000000
0.000322
2.2 2.00000 -1.692931 -0.003256 0.998874 -0.091528 0.070790 0.025125 0.007441 -0.008733 0.004020 -0.000815 0.000000
0.002834
3.2 0.50045 0.133050 -0.000348 -0.012850 -0.029934 -0.035606 0.006016 0.993929 0.027889 -0.009165 0.007651 0.000000
0.019505
4.2 -0.00000 0.042506 -0.007752 -0.118449 -2.143484 1.686338 1.578156 0.048529 0.009163 -0.023314 -0.000935 0.000000
0.007911
5.2 -0.00000 0.183184 -0.000219 -0.000604 -0.088167 0.083700 0.028276 -0.373138 -0.180931 1.189000 -0.008037 -0.000000
0.012940
6.2 -0.00000 0.233457 -0.019249 -0.180755-11.311613 7.436665 4.115000 -0.049108 -0.022755 0.028861 -0.010357 -0.000000
0.010665
7.2 -0.00000 0.924391 0.005119 0.035185 3.281582 -2.589301 -0.873049 0.395653 1.619618 -1.209620 0.025114 0.000000
-0.070126
8.2 -0.00000 0.986279 0.086924 0.386140 66.323186-52.385211-17.595559 0.021346 -0.053315 0.043513 -0.010245 -0.000000
-0.095625
9.2 -0.00000 1.235267 0.005457 -0.012761 6.068227 -4.868105 -1.575824 -0.139657 -0.094152 0.072593 0.849852 0.000000
0.263547
10.2 -0.00000 1.301727 -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 1.000000
0.000000
11.2 -0.00000 2.355104 0.001685 -0.183806 11.516140 -9.457045 -2.889843 -0.665238 -0.559000 0.419675 -0.892496 -0.000000
1.423706
1 2py 1 2py 1 2py 1 2py 1 2py 1 3d1- 1 3d1- 1 3d1- 1 4f1- 1 4f3-
2 2py
1.3 2.00000 -17.745666 1.000051 0.003363 0.043241 -0.033059 -0.012137 -0.000008 -0.000510 0.000332 -0.000200 0.000000
0.000322
2.3 2.00000 -1.692931 -0.003256 0.998874 -0.091528 0.070790 0.025125 0.007441 -0.008733 0.004020 -0.000815 0.000000
0.002834
3.3 0.50045 0.133050 -0.000348 -0.012850 -0.029934 -0.035606 0.006016 0.993929 0.027889 -0.009165 0.007651 0.000000
0.019505
4.3 -0.00000 0.042506 -0.007752 -0.118449 -2.143484 1.686338 1.578156 0.048529 0.009163 -0.023314 -0.000935 0.000000
0.007911
5.3 -0.00000 0.183184 -0.000219 -0.000604 -0.088167 0.083700 0.028276 -0.373138 -0.180931 1.189000 -0.008037 -0.000000
0.012940
6.3 -0.00000 0.233457 -0.019249 -0.180755-11.311613 7.436665 4.115000 -0.049108 -0.022755 0.028861 -0.010357 -0.000000
0.010665
7.3 -0.00000 0.924391 0.005119 0.035185 3.281582 -2.589301 -0.873049 0.395653 1.619618 -1.209620 0.025114 0.000000
-0.070126
8.3 -0.00000 0.986279 0.086924 0.386140 66.323186-52.385211-17.595559 0.021346 -0.053315 0.043513 -0.010245 -0.000000
-0.095625
9.3 -0.00000 1.235267 0.005457 -0.012761 6.068227 -4.868105 -1.575824 -0.139657 -0.094152 0.072593 0.849852 0.000000
0.263547
10.3 -0.00000 1.301727 -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 1.000000
0.000000
11.3 -0.00000 2.355104 0.001685 -0.183806 11.516140 -9.457045 -2.889843 -0.665238 -0.559000 0.419675 -0.892496 -0.000000
1.423706
1 3d2- 1 3d2- 1 3d2- 1 4f2-
1.4 0.50029 0.144609 1.004277 0.022235 -0.013180 -0.002510
2.4 -0.00000 0.179154 -0.359586 -0.171311 1.182013 -0.001714
3.4 -0.00000 0.929263 0.374308 1.593918 -1.193145 -0.013468
4.4 -0.00000 1.303039 0.006946 0.021231 -0.014077 0.999905
Natural orbital dump (state averaged) at molpro section 2140.2 (Orbital set 2)
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 25 4.34 500 610 700 900 950 970 1000 129 960 1700
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS OPER
1101 1401 1411 1412 1650 1100 1400 1410 1200 1210
SR EKINR POTR PVPR MOLCAS S EKIN POT H0 H01
1300 1080 1600 1380 1700(1)
ERIS AOSYM SMH JKOP OPER
2 3 0.28 700 1000 2140
GEOM BASIS MCSCF
PROGRAMS * TOTAL CASSCF INT
CPU TIMES * 2.16 0.47 1.39
REAL TIME * 2.68 SEC
DISK USED * 14.71 MB
**********************************************************************************************************************************
SETTING BASIS = CC-PVTZ
Recomputing integrals since basis changed
Using spherical harmonics
Library entry TI S cc-pVTZ selected for orbital group 1
Library entry TI P cc-pVTZ selected for orbital group 1
Library entry TI D cc-pVTZ selected for orbital group 1
Library entry TI F cc-pVTZ selected for orbital group 1
Library entry TI G cc-pVTZ selected for orbital group 1
Library entry H S cc-pVTZ selected for orbital group 2
Library entry H P cc-pVTZ selected for orbital group 2
Library entry H D cc-pVTZ 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
Orientation using atomic masses
Molecule type: Linear
Symmetry elements: X,Y
Rotational constants: 377.7308684 377.7308684 0.0000000 GHz (calculated with average atomic masses)
Point group C2v
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 TI 22.00 0.000000000 0.000000000 -0.045358180
2 H 1.00 0.000000000 0.000000000 2.154641820
Bond lengths in Bohr (Angstrom)
1-2 2.200000000
( 1.164189860)
NUCLEAR CHARGE: 23
NUMBER OF PRIMITIVE AOS: 168
NUMBER OF SYMMETRY AOS: 147
NUMBER OF CONTRACTIONS: 82 ( 35A1 + 19B1 + 19B2 + 9A2 )
NUMBER OF CORE ORBITALS: 9 ( 5A1 + 2B1 + 2B2 + 0A2 )
NUMBER OF VALENCE ORBITALS: 7 ( 4A1 + 1B1 + 1B2 + 1A2 )
NUCLEAR REPULSION ENERGY 10.00000000
One-electron integrals computed with SEWARD
4nd-order Douglas-Kroll-Hess method activated. Optimal DKH parametrization is used.
###############################################################################
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### ###
### ###
### 0.0000000000 0.0000000000 0.0000000000 ###
### is not a keyword!, Error in keyword. ###
### ###
### ###
###############################################################################
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ERROR EXIT
CURRENT STACK: MAIN
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 10 1.15 500 610 700 900 950 970 1001 129 960 1700
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS OPER
2 4 0.32 700 1000 2140 1001
GEOM BASIS MCSCF BASIS
PROGRAMS * TOTAL FEHLER CASSCF INT
CPU TIMES * 2.24 0.02 0.47 1.39
REAL TIME * 2.77 SEC
DISK USED * 14.71 MB
**********************************************************************************************************************************
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