CCL:G: ONIOM Convergence
- From: Satyan Sharma <satyan . sun3.oulu.fi>
- Subject: CCL:G: ONIOM Convergence
- Date: Mon, 02 Jan 2006 19:47:30 +0200
Sent to CCL by: Satyan Sharma [satyan(-)sun3.oulu.fi]
Dear CCLers,
I am trying to do ONIOM (B3LYP/6-31G*:Amber)optimization of an active site
to study the reaction. The optimization of reactants with Mechanical
Embeding went fine but I am facing problems with Electronic Embedding. One
of the imp. residue in QM level is just exploding.
De. Douglas Fox asked me to look at the actual forces and charges.I am
pasting a part of my lof file.
***** Axes restored to original set *****
Cartesian Forces: Max 0.152472953 RMS 0.017881355
SvSCFP is copying densities from files 528 and 530 to 603.
ONIOM: saving gridpoint 2
ONIOM: restoring gridpoint 1
ONIOM: generating point 1 -- low level on model system.
ChrgS2: IScale= 0 0 5 5 5 5
Standard basis: EHTBasis (5D, 7F)
There are 99 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
99 basis functions, 297 primitive gaussians, 99 cartesian basis
functions
58 alpha electrons 58 beta electrons
nuclear repulsion energy 803.9533589166 Hartrees.
Warning! P atom 884 may be hypervalent but has no d functions.
NAtoms= 892 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 Big=F
AMBER calculation of energy and first derivatives.
MO and density RWFs will be updated without deorthogonalization.
Energy= -16.234481764461 NIter= 0.
Dipole moment= 35.284478 -23.726393 15.589231
***** Axes restored to original set *****
Cartesian Forces: Max 0.944035307 RMS 0.046767678
ONIOM: saving gridpoint 1
ONIOM: restoring gridpoint 3
ChrgS2: IScale= 0 0 5 5 5 5
Using ESP charges for embedding optimization.
NRF= 0 NRA= 0 NVA= 717 HaveQM=F
Convergence limit is 0.300E-04 MaxStp= 3726 StMxLn= 1.00D-04 StpMin=
1.00D-06.
Convergence criteria 0.00004500 0.00003000 0.00018000
0.00012000
Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS
Disp. Energy Flag
1 0 0 F T
1.00D+00******************************************** 956.0120774 ----
2 0 0 T F
6.64D-01********************************************************* ----
3 0 0 T F
3.04D-01********************************************************* ----
4 0 0 T F
3.24D-01*********************************32.86966644************* ----
5 0 0 T F
3.30D-01*********************************10.6392549236470.3982773 ----
6 0 0 T F 3.33D-01*********************************
3.51412482 3939.3238116 ----
7 0 0 F F -6.66D-01**********************50.78738958
1.16945260 477.9708826 ----
8 0 0 F F 3.30D-01**********************33.80141423
0.77832612 125.7750919 ----
9 0 0 F F -3.22D-01**********************11.16786934
0.25715623 110.3916057 ----
10 0 0 T F 3.84D-01********************** 3.59603897
0.08280396 114.7644448 ----
11 0 0 F F 4.68D-01********************** 1.38191027
0.03182047 103.5560777 ----
12 0 0 T F 2.98D-01********************** 0.64626587
0.01488120 103.9430473 ----
13 0 0 F F -1.29D-01********************** 0.19290065
0.00444181 103.5206525 ----
14 0 0 F F -1.62D-02********************** 0.02488053
0.00057291 103.5198560 ----
15 0 0 F T 1.00D+0040.51468106 1.1411003440.52395915
1.14112839 103.5198558 ----
16 0 0 T F 6.63D-0140.51468106 1.1411003440.52395915
1.14112839************* ----
17 0 0 T F 5.00D-0140.51468106 1.1411003426.85920897
0.75633789 1903.4419365 ----
18 0 0 T F 6.19D-0140.51468106 1.1411003413.42960449
0.37816895 999.2906879 ----
19 0 0 F F -6.23D-0140.51468106 1.14110034 8.31785482
0.23422539 101.6681627 ----
20 0 0 F F -4.22D-0140.51468106 1.14110034 5.18319138
0.14595531 89.4935129 ----
21 0 0 F F -2.42D-0140.51468106 1.14110034 2.18928416
0.06164882 83.1083627 ----
Any suggestions.
regards,
Satyan