[molpro-user] Problem with the conical intersection optimization in molpro
Jyotirmoy Ray
jyotirmoy001ray at gmail.com
Fri Jun 16 12:18:49 CEST 2017
Hello,
Here I am facing a problem with the conical intersection optimization
in molpro. I have already optmized the conical intersection between 1.1 and
2.1 state for my molecule using 6-31+G* basis. I wanted to restart the
optmization with higher basis (6-311++G**) with the same wavefunction file.
But in the new calculation it says that gradient difference is zero,
although the gradient difference is not zero.
I have attached the output file. Please sometell how how can i restart the
optimization calculation from the last wavefunction file.
1PROGRAM * FORCE (Gradient of the energy)
SA-MCSCF information from 5100.1
Orbitals from record 2142.2
Number of closed-shell orbitals: 20 ( 20 )
Number of active orbitals: 9 ( 9 )
Number of occupied orbitals: 29 ( 29 )
Number of electrons= 50 Singlet Space symmetry=1 Wavefunction
type: SA-MCSCF
End of calculation of the energy gradient ,IREST= 0
SA-MC NACME FOR STATES 1.1 - 2.1
Atom dE/dx dE/dy dE/dz
1 0.000000105 56.272372149 -0.000001764
2 0.000001217 -21.101914882 0.000001845
3 -0.000000595 3.764607970 -0.000000240
4 0.000000391 -7.039822842 -0.000000793
5 -0.000000242 0.409916658 0.000000220
6 0.000000415 4.575180594 0.000000269
7 -0.000000048 -0.059813755 -0.000000108
8 0.000000043 -1.558319623 0.000000002
9 -0.000000041 -1.654260759 0.000000007
10 0.000000011 -0.180719557 0.000000005
11 -0.000000012 0.692964467 -0.000000024
12 0.000000000 -0.597530184 0.000000010
13 -0.000001865 -14.988805646 0.000001291
14 0.000000620 -18.502384573 -0.000000720
Saving Derivative Coupling on record 6100.1
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 24 273.67 500 701 610 900
950 970 1002 129 960 1100
VAR GEOM BASINP SYMINP
ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210
1080 1600 1650 1300 1700 1380
T V H0 H01
AOSYM SMH MOLCAS ERIS OPER JKOP
5100 5101 5102 6100
CPSAMC CPSAMC CPSAMC
2 15 6.75 500 610 700 1000
520 2100 2140 5300 5400 5450
VAR BASINP GEOM BASIS
MCVARS RHF MCSCF HESS FREQ NMOD
701 1001 2141 1002
2142
GEOM BASIS MCSCF BASIS
MCSCF
PROGRAMS * TOTAL FORCE MULTI MULTI INT RESTART
CPU TIMES * 198.77 82.60 63.73 41.01 11.09 0.02
REAL TIME * 217.95 SEC
DISK USED * 783.69 MB
**********************************************************************************************************************************
1PROGRAM * FORCE (Gradient of the energy)
SA-MCSCF information from 5101.1
Orbitals from record 2142.2
Number of closed-shell orbitals: 20 ( 20 )
Number of active orbitals: 9 ( 9 )
Number of occupied orbitals: 29 ( 29 )
Number of electrons= 50 Singlet Space symmetry=1 Wavefunction
type: SA-MCSCF
End of calculation of the energy gradient ,IREST= 0
SA-MC GRADIENT FOR STATE 1.1
Atom dE/dx dE/dy dE/dz
1 0.000869227 -0.000000004 -0.021470420
2 0.015014656 0.000000002 0.022286282
3 -0.007262367 -0.000000002 -0.003049797
4 0.004966562 0.000000002 -0.009770188
5 -0.003021970 -0.000000000 0.002777652
6 0.004942367 -0.000000001 0.003349967
7 -0.000515464 0.000000000 -0.001251074
8 0.000504942 0.000000001 0.000034950
9 -0.000471720 0.000000001 0.000101498
10 0.000091842 0.000000000 0.000048943
11 -0.000113342 -0.000000001 -0.000308689
12 -0.000000824 0.000000000 0.000081167
13 -0.022676793 0.000000000 0.015955384
14 0.007672883 0.000000001 -0.008785675
Nuclear force contribution to virial = -0.108137692
Saving gradient on record 6100.1
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 24 273.67 500 701 610 900
950 970 1002 129 960 1100
VAR GEOM BASINP SYMINP
ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210
1080 1600 1650 1300 1700 1380
T V H0 H01
AOSYM SMH MOLCAS ERIS OPER JKOP
5100 5101 5102 6100
CPSAMC CPSAMC CPSAMC
2 15 6.75 500 610 700 1000
520 2100 2140 5300 5400 5450
VAR BASINP GEOM BASIS
MCVARS RHF MCSCF HESS FREQ NMOD
701 1001 2141 1002
2142
GEOM BASIS MCSCF BASIS
MCSCF
PROGRAMS * TOTAL FORCE FORCE MULTI MULTI
INT RESTART
CPU TIMES * 274.17 75.40 82.60 63.73 41.01
11.09 0.02
REAL TIME * 294.50 SEC
DISK USED * 783.69 MB
**********************************************************************************************************************************
1PROGRAM * FORCE (Gradient of the energy)
SA-MCSCF information from 5102.1
Orbitals from record 2142.2
Number of closed-shell orbitals: 20 ( 20 )
Number of active orbitals: 9 ( 9 )
Number of occupied orbitals: 29 ( 29 )
Number of electrons= 50 Singlet Space symmetry=1 Wavefunction
type: SA-MCSCF
End of calculation of the energy gradient ,IREST= 0
SA-MC GRADIENT FOR STATE 2.1
Atom dE/dx dE/dy dE/dz
1 -0.003777920 0.000000005 0.052182605
2 -0.035676146 -0.000000003 -0.054348524
3 0.017296700 0.000000001 0.006832561
4 -0.011215227 -0.000000002 0.023311497
5 0.007140264 0.000000000 -0.006591595
6 -0.012023647 0.000000002 -0.007712246
7 0.001281520 0.000000000 0.003161410
8 -0.001291354 -0.000000001 -0.000049447
9 0.001230171 -0.000000001 -0.000197751
10 -0.000342478 0.000000000 -0.000156326
11 0.000372492 0.000000000 0.000674910
12 -0.000015912 0.000000000 -0.000306495
13 0.055093723 -0.000000000 -0.037878223
14 -0.018072185 -0.000000001 0.021077624
Nuclear force contribution to virial = 0.254249802
Saving gradient on record 6100.1
Reading OPTCONICAL information from record 6100.1
Gradient Difference
0.0000000000 0.0000000000 0.0000000000
0.0000000000 0.0000000000 0.0000000000
0.0000000000 0.0000000000 0.0000000000
0.0000000000 0.0000000000 0.0000000000
0.0000000000 0.0000000000 0.0000000000
0.0000000000 0.0000000000 0.0000000000
0.0000000000 0.0000000000 0.0000000000
0.0000000000 0.0000000000 0.0000000000
0.0000000000 0.0000000000 0.0000000000
0.0000000000 0.0000000000 0.0000000000
0.0000000000 0.0000000000 0.0000000000
0.0000000000 0.0000000000 0.0000000000
0.0000000000 0.0000000000 0.0000000000
0.0000000000 0.0000000000 0.0000000000
Energy Difference at present geometry: -0.0009579212
Derivative Coupling before scaling
-0.0000021151 -0.0000000000 -0.0000022565
0.0000100614 -0.0000000000 0.0000013684
-0.0000037553 -0.0000000010 -0.0000068233
-0.0000031298 0.0000000003 0.0000068001
-0.0000051667 0.0000000011 0.0000088483
-0.0000054835 -0.0000000001 -0.0000090224
0.0000110811 -0.0000000002 0.0000002499
0.0000000603 0.0000000001 0.0000003953
0.0000005906 0.0000000001 -0.0000008236
-0.0000000105 -0.0000000001 -0.0000002449
0.0000003732 -0.0000000000 0.0000002034
-0.0000005379 0.0000000001 -0.0000000429
-0.0000033450 -0.0000000001 0.0000023024
0.0000013771 -0.0000000001 -0.0000009543
Derivative Coupling after scaling
0.0000000020 0.0000000000 0.0000000022
-0.0000000096 0.0000000000 -0.0000000013
0.0000000036 0.0000000000 0.0000000065
0.0000000030 -0.0000000000 -0.0000000065
0.0000000049 -0.0000000000 -0.0000000085
0.0000000053 0.0000000000 0.0000000086
-0.0000000106 0.0000000000 -0.0000000002
-0.0000000001 -0.0000000000 -0.0000000004
-0.0000000006 -0.0000000000 0.0000000008
0.0000000000 0.0000000000 0.0000000002
-0.0000000004 0.0000000000 -0.0000000002
0.0000000005 -0.0000000000 0.0000000000
0.0000000032 0.0000000000 -0.0000000022
-0.0000000013 0.0000000000 0.0000000009
Upper State Gradient
-0.0000021151 -0.0000000000 -0.0000022565
0.0000100614 -0.0000000000 0.0000013684
-0.0000037553 -0.0000000010 -0.0000068233
-0.0000031298 0.0000000003 0.0000068001
-0.0000051667 0.0000000011 0.0000088483
-0.0000054835 -0.0000000001 -0.0000090224
0.0000110811 -0.0000000002 0.0000002499
0.0000000603 0.0000000001 0.0000003953
0.0000005906 0.0000000001 -0.0000008236
-0.0000000105 -0.0000000001 -0.0000002449
0.0000003732 -0.0000000000 0.0000002034
-0.0000005379 0.0000000001 -0.0000000429
-0.0000033450 -0.0000000001 0.0000023024
0.0000013771 -0.0000000001 -0.0000009543
Overlap between normalized GD and DC: NaN
Overlap between ortho-normalized GD and DC: NaN
Gradient inside Branching Plane
NaN NaN NaN
NaN NaN NaN
NaN NaN NaN
NaN NaN NaN
NaN NaN NaN
NaN NaN NaN
NaN NaN NaN
NaN NaN NaN
NaN NaN NaN
NaN NaN NaN
NaN NaN NaN
NaN NaN NaN
NaN NaN NaN
NaN NaN NaN
Gradient inside Intersection Space
NaN NaN NaN
NaN NaN NaN
NaN NaN NaN
NaN NaN NaN
NaN NaN NaN
NaN NaN NaN
NaN NaN NaN
NaN NaN NaN
NaN NaN NaN
NaN NaN NaN
NaN NaN NaN
NaN NaN NaN
NaN NaN NaN
NaN NaN NaN
Final Gradient for Step
NaN NaN NaN
NaN NaN NaN
NaN NaN NaN
NaN NaN NaN
NaN NaN NaN
NaN NaN NaN
NaN NaN NaN
NaN NaN NaN
NaN NaN NaN
NaN NaN NaN
NaN NaN NaN
NaN NaN NaN
NaN NaN NaN
NaN NaN NaN
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 24 273.67 500 701 610 900
950 970 1002 129 960 1100
VAR GEOM BASINP SYMINP
ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210
1080 1600 1650 1300 1700 1380
T V H0 H01
AOSYM SMH MOLCAS ERIS OPER JKOP
5100 5101 5102 6100
CPSAMC CPSAMC CPSAMC
2 15 6.75 500 610 700 1000
520 2100 2140 5300 5400 5450
VAR BASINP GEOM BASIS
MCVARS RHF MCSCF HESS FREQ NMOD
701 1001 2141 1002
2142
GEOM BASIS MCSCF BASIS
MCSCF
PROGRAMS * TOTAL FORCE FORCE FORCE MULTI
MULTI INT RESTART
CPU TIMES * 341.52 67.34 75.40 82.60 63.73
41.01 11.09 0.02
REAL TIME * 362.08 SEC
DISK USED * 783.69 MB
**********************************************************************************************************************************
PROGRAM * OPT (Geometry optimization) Authors: F. Eckert and H.-J.
Werner
Max step sizes: 0.050 (TOTAL) 0.050 (DISTANCES) 0.500 (ANGLES)
BFGS update of hessian
Geometry optimization using start command=MULTI
Geometry written to block 1 of record 701
*** Long output written to logfile
/home/jyotirmoy/NACME_aniline/new_basis/aniline_ci_1_2_opt.log ***
Making model hessian for cartesian coordinates
Quadratic Steepest Descent - Minimum Search
? Error
? Error in assigning eigenvector
? The problem occurs in dis1
GLOBAL ERROR fehler on processor 0
*Mr. Jyotirmoy RayInt. PhD. studentSGR's labInorganic & Physical Chemistry
UnitIndian Institute of Science, BangalorePin-560 012Mobile No. :
9902235995*
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