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<p class="MsoNormal"><span style="mso-ansi-language:EN-US" lang="EN-US">Hi,<br>
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).<br>
<br>
From input like <br>
***,Ethylene<br>
SYMMETRY, nosym<br>
ORIENT, noorient<br>
angstrom<br>
geomtyp=xyz<br>
geometry={<br>
6<br>
Ethene<br>
c1 0.0000000000 0.0000000000 -0.6685890718<br>
c2 0.0000000000 0.0000000000 0.6685890718<br>
h1 0.0000000000 -0.9240027061 -1.2338497710<br>
h2 0.0000000000 0.9240027061 -1.2338497710<br>
h3 0.0000000000 0.9240027061 1.2338497710<br>
h4 0.0000000000 -0.9240027061 1.2338497710<br>
}<br>
basis=6-31G*<br>
hf<br>
basis=cc-pVTZ<br>
hf<br>
<br>
RCC=1.0 ang<br>
{optg,method=slrf;
!,gradient=1.d-5,
maxit=100;
method=slc1<br>
constraint,RCC,bond,atoms=[c1,h1]}<br>
<br>
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).<br>
Unfortunately in my future work I should use partial optimization.<br>
</span>Thanks a lot for any suggestions</p><p class="MsoNormal"><!--[if gte mso 9]><xml>
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</p><p class="MsoNormal"><span style="mso-ansi-language:EN-US" lang="EN-US">End of output:</span></p>
<p class="MsoNormal"> GX6 / ANGSTROM 0.00000000 0.00000000 0.00000000 0.00000000 3.57106485<br> GY6 / ANGSTROM -0.91843455 -0.91843456 -0.91843456 0.00000000 3.57106485<br> GZ6 / ANGSTROM 1.21841888 1.21841888 1.21841888 0.00000000 3.57106485<br> Convergence: 0.00000000 (line search) 0.00000000 0.09506866 (total)<br> <br> *******************************************<br> * Values of the constraints / au or rad *<br> *******************************************<br> Label C C0<br> Cns001 1.889726 1.889726<br> <br>Geometry section<br><br> Optimization point17<br><br> Variable Last Current Next Gradient Hessian<br><br> E(HF-SCF001) / Hartree -78.06002149 0.00000000 -78.06002149<br> GX1 / ANGSTROM 0.00000000 0.00000000 0.00000000 0.00000000 3.57106485<br> GY1 / ANGSTROM -0.01644387 -0.01644387 -0.01644387 -0.10835564 3.57106485<br> GZ1 / ANGSTROM -0.66512410 -0.66512410 -0.66512410 -0.06630829 3.57106485<br> GX2 / ANGSTROM 0.00000000 0.00000000 0.00000000 0.00000000 3.57106485<br> GY2 / ANGSTROM -0.00660800 -0.00660800 -0.00660800 0.00000000 3.57106485<br> GZ2 / ANGSTROM 0.64947509 0.64947509 0.64947509 0.00000000 3.57106485<br> GX3 / ANGSTROM 0.00000000 0.00000000 0.00000000 0.00000000 3.57106485<br> GY3 / ANGSTROM -0.86940697 -0.86940697 -0.86940697 0.10835564 3.57106485<br> GZ3 / ANGSTROM -1.18709530 -1.18709530 -1.18709530 0.06630829 3.57106485<br> GX4 / ANGSTROM 0.00000000 0.00000000 0.00000000 0.00000000 3.57106485<br> GY4 / ANGSTROM 0.90101832 0.90101831 0.90101831 0.00000000 3.57106485<br> GZ4 / ANGSTROM -1.22537275 -1.22537276 -1.22537276 0.00000000 3.57106485<br> GX5 / ANGSTROM 0.00000000 0.00000000 0.00000000 0.00000000 3.57106485<br> GY5 / ANGSTROM 0.90987508 0.90987508 0.90987508 0.00000000 3.57106485<br> GZ5 / ANGSTROM 1.20969818 1.20969819 1.20969819 0.00000000 3.57106485<br> GX6 / ANGSTROM 0.00000000 0.00000000 0.00000000 0.00000000 3.57106485<br> GY6 / ANGSTROM -0.91843455 -0.91843456 -0.91843456 0.00000000 3.57106485<br> GZ6 / ANGSTROM 1.21841888 1.21841888 1.21841888 0.00000000 3.57106485<br> Convergence: 0.00000000 (line search) 0.00000000 0.09506866 (total)<br><br> No convergence in max. number of iterations<br><br> END OF GEOMETRY OPTIMIZATION. TOTAL CPU: 77.2 SEC<br><br> ITER. ENERGY(OLD) ENERGY(NEW) DE GRADMAX GRADNORM GRADRMS STEPMAX STEPLEN STEPRMS<br> 1 -78.06352649 -78.06040864 0.00311785 0.02279750 0.03493645 0.00194091 0.10570607 0.14914500 0.00828583<br> 2 -78.06040864 -78.06001676 0.00039188 0.05457288 0.09238564 0.00513254 0.01248215 0.02264841 0.00125825<br> 3 -78.06001676 -78.06002122 -0.00000445 0.05777727 0.09554861 0.00530826 0.00339824 0.00680807 0.00037823<br> 4 -78.06002122 -78.06002144 -0.00000022 0.05750238 0.09503788 0.00527988 0.00075268 0.00117765 0.00006542<br> 5 -78.06002144 -78.06002148 -0.00000004 0.05739451 0.09507173 0.00528176 0.00045913 0.00076187 0.00004233<br> 6 -78.06002148 -78.06002149 -0.00000001 0.05734706 0.09507856 0.00528214 0.00022635 0.00039114 0.00002173<br> 7 -78.06002149 -78.06002149 0.00000000 0.05734014 0.09507230 0.00528179 0.00009913 0.00018168 0.00001009<br> 8 -78.06002149 -78.06002149 0.00000000 0.05733992 0.09506866 0.00528159 0.00002799 0.00004549 0.00000253<br> 9 -78.06002149 -78.06002149 0.00000000 0.05733954 0.09506850 0.00528158 0.00000879 0.00001407 0.00000078<br> 10 -78.06002149 -78.06002149 0.00000000 0.05733940 0.09506862 0.00528159 0.00000250 0.00000381 0.00000021<br> 11 -78.06002149 -78.06002149 0.00000000 0.05733939 0.09506868 0.00528159 0.00000151 0.00000251 0.00000014<br> 12 -78.06002149 -78.06002149 0.00000000 0.05733935 0.09506867 0.00528159 0.00000036 0.00000059 0.00000003<br> 13 -78.06002149 -78.06002149 0.00000000 0.05733934 0.09506867 0.00528159 0.00000025 0.00000043 0.00000002<br> 14 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000002 0.00000004 0.00000000<br> 15 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000002 0.00000003 0.00000000<br> 16 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000007 0.00000012 0.00000001<br> 17 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000001 0.00000002 0.00000000<br> 18 -78.06002149 -78.06002149 0.00000000 0.05733933 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0.00528159 0.00000000 0.00000000 0.00000000<br> 28 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000<br> 29 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000<br> 30 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000<br> 31 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000<br> 32 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000<br> 33 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000000 0.00000001 0.00000000<br> 34 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000000 0.00000001 0.00000000<br> 35 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000000 0.00000001 0.00000000<br> 36 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000<br> 37 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000<br> 38 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000<br> 39 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000<br> 40 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000<br> 41 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000<br> 42 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000<br> 43 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000<br> 44 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000<br> 45 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000<br> 46 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000<br> 47 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000<br> 48 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000<br> 49 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000<br> 50 -78.06002149 -78.06002149 0.00000000 0.05733933 0.09506866 0.00528159 0.00000000 0.00000000 0.00000000<br><br> Geometry written to block 1 of record 700<br><br><br> **********************************************************************************************************************************<br> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES<br> 1 18 4.06 500 610 700 900 950 970 1001 129 960 1100 <br> VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S <br> 1400 1410 1200 1210 1080 1600 1650 1700 <br> T V H0 H01 AOSYM SMH MOLCAS OPER <br><br> 2 6 1.01 700 1000 2100 1001 2101 520 <br> GEOM BASIS RHF BASIS RHF MCVARS <br><br> PROGRAMS * TOTAL OPTG HF INT HF INT<br> CPU TIMES * 78.36 77.26 0.30 0.60 0.03 0.06<br> REAL TIME * 85.81 SEC<br> DISK USED * 350.14 MB <br> SF USED * 0.05 MB <br> GA USED * 0.00 MB (max) 0.00 MB (current)<br> **********************************************************************************************************************************<br><br> OPTG(HF) HF-SCF HF-SCF <br> -78.06002149 -78.06352649 -78.03068326<br> **********************************************************************************************************************************<br> Variable memory released</p></body></html>