[molpro-user] Nonconvergence with constraints
Dmitriy Sharapa
Dmitriy.Sharapa at chemie.uni-erlangen.de
Thu Feb 28 14:24:38 GMT 2013
Hi,
my name is Dmitry and i am new user of Molpro. To make some big calculation I
tried to learn some general things with a small molecule (ethene). It converges
perfectly with different methods and basis sets untill I start to use
constraints (without last 3 lines I have no problems).
>From input like
***,Ethylene
SYMMETRY, nosym
ORIENT, noorient
angstrom
geomtyp=xyz
geometry={
6
Ethene
c1 0.0000000000 0.0000000000 -0.6685890718
c2 0.0000000000 0.0000000000 0.6685890718
h1 0.0000000000 -0.9240027061 -1.2338497710
h2 0.0000000000 0.9240027061 -1.2338497710
h3 0.0000000000 0.9240027061 1.2338497710
h4 0.0000000000 -0.9240027061 1.2338497710
}
basis=6-31G*
hf
basis=cc-pVTZ
hf
RCC=1.0 ang
{optg,method=slrf;
!,gradient=1.d-5,
maxit=100;
method=slc1
constraint,RCC,bond,atoms=[c1,h1]}
I get output (its too big to attach it, so I add only last part to the end of
this message) in which its tried to converges 50 or "maxit" times,
but results in "No convergence in max. number of iterations". Problem
seems to me to be in Gradient. I tried to change fixed distance, used other
bond, gave geometry in which distance already equal to number I want to fix,
used Z-matrix, tried other methods (mp2, df-lmp2) and basis sets (DZ, vDZ),
different "maxit". All what I get - Gradient come to different
numbers (it changes for first 3-10 steps and then stay on fixed number).
Unfortunately in my future work I should use partial optimization.
Thanks a lot for any suggestions
End of output:
GX6 / ANGSTROM 0.00000000 0.00000000 0.00000000 0.00000000 3.57106485
GY6 / ANGSTROM -0.91843455 -0.91843456 -0.91843456 0.00000000 3.57106485
GZ6 / ANGSTROM 1.21841888 1.21841888 1.21841888 0.00000000 3.57106485
Convergence: 0.00000000 (line search) 0.00000000 0.09506866 (total)
*******************************************
* Values of the constraints / au or rad *
*******************************************
Label C C0
Cns001 1.889726 1.889726
Geometry section
Optimization point17
Variable Last Current Next Gradient Hessian
E(HF-SCF001) / Hartree -78.06002149 0.00000000 -78.06002149
GX1 / ANGSTROM 0.00000000 0.00000000 0.00000000 0.00000000 3.57106485
GY1 / ANGSTROM -0.01644387 -0.01644387 -0.01644387 -0.10835564 3.57106485
GZ1 / ANGSTROM -0.66512410 -0.66512410 -0.66512410 -0.06630829 3.57106485
GX2 / ANGSTROM 0.00000000 0.00000000 0.00000000 0.00000000 3.57106485
GY2 / ANGSTROM -0.00660800 -0.00660800 -0.00660800 0.00000000 3.57106485
GZ2 / ANGSTROM 0.64947509 0.64947509 0.64947509 0.00000000 3.57106485
GX3 / ANGSTROM 0.00000000 0.00000000 0.00000000 0.00000000 3.57106485
GY3 / ANGSTROM -0.86940697 -0.86940697 -0.86940697 0.10835564 3.57106485
GZ3 / ANGSTROM -1.18709530 -1.18709530 -1.18709530 0.06630829 3.57106485
GX4 / ANGSTROM 0.00000000 0.00000000 0.00000000 0.00000000 3.57106485
GY4 / ANGSTROM 0.90101832 0.90101831 0.90101831 0.00000000 3.57106485
GZ4 / ANGSTROM -1.22537275 -1.22537276 -1.22537276 0.00000000 3.57106485
GX5 / ANGSTROM 0.00000000 0.00000000 0.00000000 0.00000000 3.57106485
GY5 / ANGSTROM 0.90987508 0.90987508 0.90987508 0.00000000 3.57106485
GZ5 / ANGSTROM 1.20969818 1.20969819 1.20969819 0.00000000 3.57106485
GX6 / ANGSTROM 0.00000000 0.00000000 0.00000000 0.00000000 3.57106485
GY6 / ANGSTROM -0.91843455 -0.91843456 -0.91843456 0.00000000 3.57106485
GZ6 / ANGSTROM 1.21841888 1.21841888 1.21841888 0.00000000 3.57106485
Convergence: 0.00000000 (line search) 0.00000000 0.09506866 (total)
No convergence in max. number of iterations
END OF GEOMETRY OPTIMIZATION. TOTAL CPU: 77.2 SEC
ITER. ENERGY(OLD) ENERGY(NEW) DE GRADMAX GRADNORM GRADRMS STEPMAX STEPLEN STEPRMS
1 -78.06352649 -78.06040864 0.00311785 0.02279750 0.03493645 0.00194091 0.10570607 0.14914500 0.00828583
2 -78.06040864 -78.06001676 0.00039188 0.05457288 0.09238564 0.00513254 0.01248215 0.02264841 0.00125825
3 -78.06001676 -78.06002122 -0.00000445 0.05777727 0.09554861 0.00530826 0.00339824 0.00680807 0.00037823
4 -78.06002122 -78.06002144 -0.00000022 0.05750238 0.09503788 0.00527988 0.00075268 0.00117765 0.00006542
5 -78.06002144 -78.06002148 -0.00000004 0.05739451 0.09507173 0.00528176 0.00045913 0.00076187 0.00004233
6 -78.06002148 -78.06002149 -0.00000001 0.05734706 0.09507856 0.00528214 0.00022635 0.00039114 0.00002173
7 -78.06002149 -78.06002149 0.00000000 0.05734014 0.09507230 0.00528179 0.00009913 0.00018168 0.00001009
8 -78.06002149 -78.06002149 0.00000000 0.05733992 0.09506866 0.00528159 0.00002799 0.00004549 0.00000253
9 -78.06002149 -78.06002149 0.00000000 0.05733954 0.09506850 0.00528158 0.00000879 0.00001407 0.00000078
10 -78.06002149 -78.06002149 0.00000000 0.05733940 0.09506862 0.00528159 0.00000250 0.00000381 0.00000021
11 -78.06002149 -78.06002149 0.00000000 0.05733939 0.09506868 0.00528159 0.00000151 0.00000251 0.00000014
12 -78.06002149 -78.06002149 0.00000000 0.05733935 0.09506867 0.00528159 0.00000036 0.00000059 0.00000003
13 -78.06002149 -78.06002149 0.00000000 0.05733934 0.09506867 0.00528159 0.00000025 0.00000043 0.00000002
14 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000002 0.00000004 0.00000000
15 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000002 0.00000003 0.00000000
16 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000007 0.00000012 0.00000001
17 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000001 0.00000002 0.00000000
18 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000001 0.00000002 0.00000000
19 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000001 0.00000001 0.00000000
20 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000001 0.00000001 0.00000000
21 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000
22 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000001 0.00000001 0.00000000
23 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000000 0.00000001 0.00000000
24 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000
25 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000
26 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000
27 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000
28 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000
29 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000
30 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000
31 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000
32 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000
33 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000000 0.00000001 0.00000000
34 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000000 0.00000001 0.00000000
35 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000000 0.00000001 0.00000000
36 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000
37 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000
38 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000
39 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000
40 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000
41 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000
42 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000
43 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000
44 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000
45 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000
46 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000
47 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000
48 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000
49 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000
50 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000
Geometry written to block 1 of record 700
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 4.06 500 610 700 900 950 970 1001 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1700
T V H0 H01 AOSYM SMH MOLCAS OPER
2 6 1.01 700 1000 2100 1001 2101 520
GEOM BASIS RHF BASIS RHF MCVARS
PROGRAMS * TOTAL OPTG HF INT HF INT
CPU TIMES * 78.36 77.26 0.30 0.60 0.03 0.06
REAL TIME * 85.81 SEC
DISK USED * 350.14 MB
SF USED * 0.05 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
OPTG(HF) HF-SCF HF-SCF
-78.06002149 -78.06352649 -78.03068326
**********************************************************************************************************************************
Variable memory released
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