Hello everyone,<br><font size="4"><font size="2"><br> I calculated the energy of one molecule of 40 atoms using UHF. Firstly, I used the version of 2002.6 of MOLPRO. It's no problem. But when I perform the same calcultaion using the version of
2006.1. Following error occured. Is it a bug?<br><br></font>Input file of Molpro 2002.6:<br><br></font>***C8H16Mn2N4O10<br>memory,250,m<br>gprint,orbital,basis<br>geomtyp=xyz<br>geometry={<br>40<br>This is geometry input for C8H16Mn2N4O10
<br>Mn 0.000000 0.000000 0.000000<br>Mn 0.000000 0.000000 3.575252<br>O 1.251478 0.000000 1.757964<br>O -1.251441 0.000000 1.819554<br>O 3.162576 1.011852 2.056833<br>O -3.162479
-1.011987 1.520810<br>O -0.344552 -2.050500 -0.343898<br>O 0.292104 2.050530 3.964637<br>O 0.867976 -2.545929 -2.086456<br>O 1.524930 -0.102322 -1.524660<br>O -1.726529 0.102361
4.867031<br>H 1.432976 -0.877133 -1.862956<br>H -1.683687 0.877078 5.214954<br>H 1.690751 0.480798 -2.119240<br>H -1.975367 -0.480755 5.431926<br>N -0.131201 2.240930 -0.163742
<br>N 0.106612 -2.240998 3.755937<br>N -1.800144 0.468244 -1.336609<br>N 1.591303 -0.468337 5.154611<br>C 2.529355 -0.034117 1.955574<br>C -2.529434 0.033974 1.621950<br>C 0.000045
-2.869634 -1.249302<br>C -0.178024 2.869644 4.811783<br>C -1.970653 1.784118 -1.626465<br>C 1.718835 -1.784182 5.465735<br>C -1.076366 2.730965 -1.002274<br>C 0.922652 -2.730931
4.720591<br>H -3.034351 0.974390 1.546848<br>H 3.034139 -0.974495 2.030850<br>H -0.453100 -3.837750 -1.295430<br>H -2.741164 2.108289 -2.294302<br>H -1.157049 3.780486 -1.194740
<br>H 2.386399 -2.108246 6.236612<br>H 0.975148 -3.780348 4.922675<br>H 2.149852 0.242239 5.582656<br>H -0.420223 -2.843134 3.156220<br>H -2.413957 -0.242253 -1.680565<br>H 0.475854
2.843171 0.354927<br>H -0.793867 2.516745 5.612558<br>O 0.077924 4.087591 4.711199<br>} <br><br>basis<br>Mn=ECP1<br>O=6-31G<br>N=6-31G<br>C=6-31G<br>H=6-31G<br>end <br><br>uhf <br>closed,88;occ,98;
<br>wf,186,1,10;<br><br><br><font size="4">Output file for 2002.6:</font><br>1PROGRAM * UHF-SCF Authors: W. Meyer, H.-J. Werner<br><br><br> NUMBER OF ELECTRONS: 98+ 88- SPACE SYMMETRY=1 SPIN SYMMETRY=S=5
<br> CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy)<br> MAX. NUMBER OF ITERATIONS: 60<br> INTERPOLATION TYPE: DIIS<br> INTERPOLATION STEPS: 2 (START) 1 (STEP)<br> LEVEL SHIFTS:
0.00 (ALPHA) 0.00 (BETA)<br><br> NUMBER OF CLOSED-SHELL ORBITALS: 88 ( 88 )<br> NUMBER OF OPEN-SHELL ORBITALS: 10 ( 10 )<br><br> Molecular orbital dump at record 2200.2<br><br> ITERATION DDIFF GRAD ENERGY
2-EL.EN. DIPOLE MOMENTS DIIS<br> 1 0.000D+00 0.000D+00 -1027.55391452 6808.234679 13.556484 25.027319 23.118711 0<br> 2 0.255D+00 0.000D+00 -1051.31177460 5788.867872
-26.691889 -59.480978 -61.443175 0<br> 3 0.101D+01 0.000D+00 -829.65051409 6763.822760 36.725165 37.501272 42.052009 0<br> 4 0.120D+01 0.415D-01 -760.17259741 5589.801621 -
42.198999 -73.455795 ********** 1<br> 5 0.724D+00 0.409D-01 -895.05703013 6085.087709 43.223889 23.768161 498.053078 2<br> 6 0.378D+00 0.506D-01 -1071.81332677 5953.755732 -76.562148
34.505358 ********** 3<br> 7 0.257D+00 0.445D-01 -1226.31574153 5596.939369 71.581763 -56.896518 204.451363 4<br> 8 0.220D+00 0.317D-01 -1240.73737285 5552.954835 -90.008092
47.732844 ********** 5<br>...........<br> 51 0.137D-03 0.484D-04 -1308.28359332 5505.726549 -1.535530 -2.341613 1.668078 9<br> 52 0.925D-04 0.478D-04 -1308.28384660 5505.725416
-1.535802 -2.342052 1.667029 9<br> 53 0.404D-04 0.477D-04 -1308.28395845 5505.726295 -1.535942 -2.342062 1.666851 9<br> 54 0.121D-03 0.480D-04 -1308.28364751 5505.733741 -
1.534658 -2.343432 1.667383 9<br> 55 0.175D-03 0.471D-04 -1308.28334498 5505.724764 -1.535891 -2.346073 1.666874 9<br> 56 0.178D-03 0.445D-04 -1308.28330868 5505.734371 -1.536562
-2.349447 1.663946 9<br> 57 0.126D-03 0.424D-04 -1308.28342666 5505.730588 -1.540476 -2.353192 1.661649 9<br> 58 0.673D-04 0.406D-04 -1308.28355504 5505.730385 -1.541790 -
2.353838 1.660016 9<br> 59 0.623D-04 0.400D-04 -1308.28371277 5505.729475 -1.544211 -2.355855 1.658588 9<br> 60 0.874D-04 0.000D+00 -1308.28394902 5505.731881 -1.545403 -2.356804
1.657202 0<br><br> Final alpha occupancy: 98<br> Final beta occupancy: 88<br><br> !UHF STATE 1.1 ENERGY -1308.28394902<br> Nuclear energy 2266.58052892<br> One-electron energy -
6327.73041858<br> Two-electron energy 2752.86594064<br> Virial quotient -0.97596787<br> !UHF STATE 1.1 DIPOLE MOMENTS: -1.54540314 -2.35680355 1.65720193<br><br><br><font size="4">
Input file for 2006.1:<br><br></font>memory,250,m<br>gprint,orbital,basis,civector<br>geomtyp=xyz<br>geometry={<br>40<br>This is geometry input for C8H16Mn2N4O10<br>Mn 0.000000 0.000000 0.000000<br>Mn 0.000000
0.000000 3.575252<br>O 1.251478 0.000000 1.757964<br>O -1.251441 0.000000 1.819554<br>O 3.162576 1.011852 2.056833<br>O -3.162479 -1.011987 1.520810<br>........<br>H 0.975148
-3.780348 4.922675<br>H 2.149852 0.242239 5.582656<br>H -0.420223 -2.843134 3.156220<br>H -2.413957 -0.242253 -1.680565<br>H 0.475854 2.843171 0.354927<br>H -0.793867 2.516745
5.612558<br>O 0.077924 4.087591 4.711199<br>}<br><br>basis={<br>spd,Mn,ECP1;c;<br>sp,O,6-31G;c;<br>sp,N,6-31G;c;<br>sp,C,6-31G;c;<br>s,H,6-31G;c}<br><br>{uhf;closed,88;occ,98;wf,186,1,10;}<br><br><font size="4">
Output file of 2006.1:<br></font><br>1PROGRAM * UHF-SCF Authors: W. Meyer, H.-J. Werner<br><br><br> NUMBER OF ELECTRONS: 98+ 88- SPACE SYMMETRY=1 SPIN SYMMETRY=S=5<br> CONVERGENCE THRESHOLDS: 1.00E-05
(Density) 4.44E-07 (Energy)<br> MAX. NUMBER OF ITERATIONS: 60<br> INTERPOLATION TYPE: DIIS<br> INTERPOLATION STEPS: 2 (START) 1 (STEP)<br> LEVEL SHIFTS: 0.00 (ALPHA)
0.00 (BETA)<br> <br> Number of closed-shell orbitals: 88 ( 88 )<br> Number of open-shell orbitals: 10 ( 10 )<br><br><br> <br> Molecular orbital dump at record 2200.2<br> <br> ITERATION DDIFF GRAD ENERGY
2-EL.EN. DIPOLE MOMENTS DIIS<br> 1 0.000D+00 0.000D+00 -1489.95943744 6840.132570 6.169438 12.613401 124.985596 0<br> 2 0.305D+00 0.000D+00 -1540.02421003 6145.762551
-19.498231 -15.326564 126.514331 0<br> 3 0.289D+00 0.000D+00 -1421.01916201 6714.011526 25.966964 18.086367 98.568802 0<br> 4 0.523D+00 0.437D-01 -1200.40750349 6038.595448 -
33.523698 3.412988 192.856781 1<br> ?TOTAL ENERGY UNREASONABLE, ETOT = -0.12004D+04, ENEST = -0.33662D+04<br><br>Thanks a lot.<br>mingwei<br><br>