[molpro-user] Help with QSDpath

Robin Shannon jhs5rjs at leeds.ac.uk
Mon Jan 24 09:50:45 GMT 2011


Hi

Im currently trying to obtain the shape of a barrier for tunnelling  
purposes and id be grateful for any help or advice people may be able  
to offer regarding the  QSDpath method. The transition state in  
question optimises readily using the CASSCF or rs2 method with a  
variety of active spaces. However the QSDpath calculation always seems  
to fail at the second point due to a lack of convergence in the SCF.  
Ive performed Geometry optimisations starting at a number of different  
points around the stationary point and in these the SCF has always  
converged readily. One thing i have noticed is that the eigenvalue  
structure of the hessian changes significantly at the second QSDpath  
step ( three negative eigenvalues) perhaps suggesting that the  
stepsize is too great but trying to limit this with the  
"STEP,steplength,drmax,damax,drmax1,damax1" doesn't seem to help.

As i said, any advice people could offer would be greatly appreciated.  
The input, and output for the QSDpath section are below.

***,TS_hydrox
Restart
gprint,orbitals=2,civector
geomtyp=xyz
geometry={ANGSTROM;
8
TS_Hydrox
C,	1.33134872277943250000,	-0.36336011698170495000,	0.02654232642497898100
H,	1.16626371978414700000,	-1.08607065578121120000,	-0.77306944720915760000
H,	2.31910221724468890000,	0.08959142888574046800,	-0.09145835937971609500
H,	1.30945753161735690000,	-0.86932953352889619000,	0.99466619045953986000
H,	-0.54666015481460872000,	0.36351352811526522000,	-0.34260991136877839000
H,	-2.09227312641307290000,	0.25642495896307671000,	0.63559859113258621000
O,	0.40226093063002194000,	0.69784514124412278000,	-0.01434481069071486000
O,	-1.67047079507691530000,	-0.26788477566721514000,	-0.06074457200669243500
}

rhf
basis=avdz

{casscf
closed,11
occ,16
MAXITER,40
}

rs2

optg,root=2, method=qsd, numhess=1, hesscentral,  saveact=meth_hydro_one_ts


{optg,method=qsdpath, step=0.03 numhess=1,hesscentral,  
saveact=meth_hydrox_path} ! find IRC in positive

--------------------------------------------------------------------------------
otput

**********************************************************************************************************************************


  PROGRAM * OPT (Geometry optimization)     Authors: F. Eckert and H.-J. Werner


  Geometry optimization using default procedure for command RS2

  Geometry written to block  1 of record 700

  Symmetric vibrational displacements
                    1             2             3             4         
      5             6             7             8
          1     0.0394746    -0.0667802     0.0032060     0.1165627     
-0.0801816     0.1339661     0.0353735    -0.0802848
          2    -0.0122770     0.0129019     0.0682161     0.0425487     
-0.1019308     0.3083720     0.1261177     0.2514928
          3    -0.0523561    -0.0393825     0.1011234    -0.2779198     
-0.1211296     0.0555654    -0.2893994     0.1937712
          4     0.2576974     0.1557750    -0.0296235    -0.2677912     
-0.4270433    -0.5445968     0.1911137     0.0471406
          5     0.1587351     0.0059884    -0.2544926    -0.4024902     
  0.0332766     0.2127841    -0.2628749     0.1914662
          6    -0.2182922    -0.0502130     0.3774199     0.1499472     
-0.2012869     0.1696983     0.0501330     0.2284510
          7    -0.0305224    -0.0791365    -0.1832870     0.0586391     
-0.1679411     0.3090148     0.1166975     0.1674033
          8     0.1347585     0.0250811     0.5174785     0.1310942     
  0.1019131    -0.1619326    -0.0728128    -0.3249824
          9     0.2951092     0.4124339    -0.1977191     0.4135907     
  0.3538310     0.0317173     0.0776319     0.0223416
         10    -0.0399831    -0.3045582    -0.0047936     0.1747164     
  0.5249378    -0.3252945    -0.0856768     0.5028130
         11    -0.2447645     0.0118025    -0.5119568     0.0088497     
  0.1148697    -0.0133606     0.2137381    -0.3288103
         12    -0.1955023    -0.0843798    -0.2245463    -0.2690431     
  0.1148760    -0.1969064    -0.2547249    -0.0400943
         13    -0.0409177    -0.0502883     0.1138814    -0.1755345     
  0.1492029     0.1475592     0.2736613    -0.1317834
         14    -0.2957478    -0.0349193    -0.1039756     0.4242499     
-0.3187592    -0.2748347    -0.3726811     0.0200053
         15     0.0303416    -0.2355622    -0.1085668     0.1541327     
-0.1697094    -0.0774881     0.0352339    -0.2205889
         16    -0.1494313     0.4187737     0.1714181    -0.1393275     
  0.1871612     0.1645062    -0.4591739    -0.2686921
         17     0.5621913    -0.2275786     0.0720815    -0.0515693     
  0.0726665    -0.0015185    -0.1278951    -0.0656927
         18    -0.1090248     0.4038854     0.0208365    -0.0758534     
-0.0176239    -0.0667392     0.1789667     0.0948725
         19    -0.0595252     0.0013103    -0.0155463     0.0702464     
-0.0551016    -0.0401116     0.0039006    -0.1310235
         20    -0.1045565     0.0052885     0.0543000     0.0196042     
-0.0322309     0.1629724     0.1727985     0.1209862
         21    -0.1246502    -0.4394903     0.1196800    -0.1661991     
  0.1729225     0.0183456     0.1818632    -0.3020045
         22     0.0232076    -0.0750958    -0.0552552     0.1624886     
-0.1310344     0.1549567    -0.0758960    -0.1055731
         23    -0.1983391     0.2014356     0.1583490    -0.1722872     
  0.1301950    -0.2324820     0.3236095     0.1355348
         24     0.3743747     0.0327085    -0.0882275     0.0713447     
-0.1318796     0.0658070     0.0202958     0.0232514
                    9            10            11            12         
     13            14            15            16
          1    -0.1718920     0.0756445     0.4169394    -0.1589613     
-0.3081475    -0.0751035     0.4971219    -0.0181548
          2     0.2029473    -0.0689519    -0.0115066     0.1919820     
-0.1712077    -0.1618002     0.4391580     0.0352438
          3    -0.1746223    -0.0202732     0.0180948    -0.0310144     
  0.2132647    -0.7049128    -0.0629407    -0.0055573
          4     0.3182368     0.0085118    -0.0410858    -0.0224780     
-0.0038107     0.0266566    -0.0061610     0.0004094
          5    -0.1776177    -0.0457112     0.0434273    -0.3640680     
-0.0167635     0.3290599    -0.1160148    -0.0040847
          6     0.1405942    -0.0342245     0.0176974    -0.4112653     
-0.0164613     0.3725514    -0.1406323    -0.0054247
          7     0.0280849     0.0382039     0.4738529     0.4380613     
  0.2619794     0.1053577    -0.3998435     0.0044031
          8    -0.3065194     0.0223168     0.1598895     0.1811520     
  0.1098051     0.0433458    -0.1714437    -0.0000628
          9     0.0515525     0.0009367     0.0141722     0.0083587     
  0.0069981    -0.0055678    -0.0075944     0.0002788
         10     0.0848759    -0.0616731    -0.0381261    -0.0789917     
  0.0391750    -0.0638724    -0.0320664    -0.0020085
         11     0.1020169     0.0364030     0.0521774    -0.2662023     
  0.1174085    -0.1980081    -0.1107246    -0.0029605
         12    -0.1782890     0.0274295    -0.0439398     0.4729072     
-0.2150743     0.3467964     0.2069233     0.0060781
         13    -0.2012265    -0.0043441    -0.3050172    -0.0495771     
  0.5493283     0.1429598     0.3484434     0.1211772
         14     0.0401336     0.2582617    -0.0202941    -0.0225915     
  0.2495568     0.0607020     0.1651124     0.0545418
         15     0.0057269    -0.7793470     0.0295269    -0.0098834     
  0.0155993     0.0032198     0.0270197     0.0250391
         16     0.4469028    -0.1425848     0.0167466     0.0033791     
-0.0225471    -0.0066213    -0.0220988     0.1510890
         17     0.1669908     0.0053748     0.0554377    -0.0021974     
  0.0375784     0.0089907     0.0396810    -0.3331351
         18    -0.1101541     0.1518481     0.0443033    -0.0056640     
  0.0736286     0.0178554     0.0721492    -0.5806077
         19    -0.3284931    -0.0482228    -0.1302133    -0.1144762     
-0.0537810    -0.0075773    -0.1228099    -0.1489730
         20     0.1478636    -0.1046064    -0.4740274     0.3024079     
-0.0355275    -0.0061013    -0.1076071    -0.1036047
         21     0.3453314     0.3759620     0.0792672    -0.0281937     
-0.1108504    -0.0391470    -0.0745052    -0.0217616
         22    -0.1764888     0.1344647    -0.3930965    -0.0169561     
-0.4621964    -0.1217997    -0.2625856    -0.1079424
         23    -0.1758150    -0.1030867     0.1948961    -0.0204826     
-0.2908502    -0.0761888    -0.1381612     0.3540622
         24    -0.0801395     0.2776685    -0.1591220     0.0047551     
  0.0328955     0.0092047    -0.0204197     0.5819553
                   17            18
          1    -0.1800296    -0.4539268
          2     0.0627800     0.5397641
          3    -0.0158266    -0.0857856
          4    -0.0043683    -0.0031732
          5    -0.0009252    -0.0121623
          6    -0.0030680    -0.0170708
          7     0.0610078     0.0123654
          8     0.0184009     0.0092056
          9     0.0018749    -0.0001953
         10    -0.0039715    -0.0054018
         11    -0.0008143    -0.0080867
         12     0.0025188     0.0185405
         13     0.2553629    -0.0235178
         14     0.0896234    -0.0130367
         15     0.1129206    -0.0077810
         16    -0.0231107    -0.0005111
         17     0.0673039    -0.0000209
         18     0.1124990     0.0007969
         19    -0.6213366     0.4791812
         20    -0.3909668    -0.5052975
         21    -0.0619094     0.0909007
         22     0.5164460    -0.0050159
         23     0.1545981    -0.0103656
         24    -0.1490093     0.0005946

  Generated  18 symmetrical displacements

  Numerically approximating hessian using central gradient differences

  Task list generated. Total number of displacements:     36

     5 tasks completed, CPU=   721.45 sec, Elapsed=   848.78 sec
    10 tasks completed, CPU=  1441.18 sec, Elapsed=  1704.37 sec
    15 tasks completed, CPU=  2163.34 sec, Elapsed=  2630.97 sec
    20 tasks completed, CPU=  2886.03 sec, Elapsed=  3503.06 sec
    25 tasks completed, CPU=  3609.63 sec, Elapsed=  4365.34 sec
    30 tasks completed, CPU=  4341.77 sec, Elapsed=  5258.58 sec
    35 tasks completed, CPU=  5069.13 sec, Elapsed=  6143.01 sec

  Numerical RS2 hessian completed. CPU-time:  5219.83 sec, Elapsed:   
6329.20 sec

  RS2 hessian saved to record  5302.2

  Quadratic Steepest Descent -  Reaction Path Following using exact Hessian

  Hessian eigenvalues:    -0.346109  0.001211  0.002916  0.009697   
0.017578  0.048062  0.073802  0.089425  0.094458  0.122093
                           0.134567  0.172382  0.332699  0.401786   
0.684510  0.874877  0.890416  1.020363

  QSDPATH1: Starting at a critical point. Gradient norm=  0.10D-08   
Stepping along the transition vector, idir =  -1

  Optimization point  1

  Variable                      Last           Current        Next      
       Gradient       Hessian
  E(RS2) / Hartree            0.00000000  -190.98176527     0.00000000
  GX1 / ANGSTROM              0.00000000     1.27136555     1.27159353  
     0.00000000    -1.23597925
  GY1 / ANGSTROM              0.00000000    -0.35314062    -0.35361527  
     0.00000002     0.00000000
  GZ1 / ANGSTROM              0.00000000     0.02656946     0.02669551  
    -0.00000002     0.00000000
  GX2 / ANGSTROM              0.00000000     1.20058762     1.20045342  
    -0.00000002     0.00000000
  GY2 / ANGSTROM              0.00000000    -1.06784239    -1.06778609  
    -0.00000006     0.00000000
  GZ2 / ANGSTROM              0.00000000    -0.80714606    -0.80722520  
     0.00000004     0.00000000
  GX3 / ANGSTROM              0.00000000     2.27715588     2.27719672  
     0.00000000     0.00000000
  GY3 / ANGSTROM              0.00000000     0.09164628     0.09181754  
     0.00000003     0.00432592
  GZ3 / ANGSTROM              0.00000000     0.04287373     0.04289151  
    -0.00000010     0.01041402
  GX4 / ANGSTROM              0.00000000     1.08890607     1.08888726  
     0.00000005     0.03462746
  GY4 / ANGSTROM              0.00000000    -0.87271417    -0.87259078  
     0.00000009     0.06277324
  GZ4 / ANGSTROM              0.00000000     0.97917852     0.97928086  
     0.00000003     0.17163386
  GX5 / ANGSTROM              0.00000000    -0.57152195    -0.57872421  
    -0.00000003     0.26355338
  GY5 / ANGSTROM              0.00000000     0.35690502     0.35384010  
    -0.00000006     0.31934075
  GZ5 / ANGSTROM              0.00000000    -0.46541149    -0.46385810  
    -0.00000001     0.33731593
  GX6 / ANGSTROM              0.00000000    -1.80910146    -1.80855307  
     0.00000002     0.43600031
  GY6 / ANGSTROM              0.00000000     0.19888662     0.19880696  
     0.00000003     0.48054677
  GZ6 / ANGSTROM              0.00000000     0.78496627     0.78422440  
     0.00000006     0.61558868
  GX7 / ANGSTROM              0.00000000     0.36985188     0.37203644  
    -0.00000002     1.18809077
  GY7 / ANGSTROM              0.00000000     0.74838861     0.74909802  
    -0.00000002     1.43480339
  GZ7 / ANGSTROM              0.00000000    -0.14739403    -0.14681611  
    -0.00000008     2.44442835
  GX8 / ANGSTROM              0.00000000    -1.60821454    -1.60386104  
     0.00000000     3.12424290
  GY8 / ANGSTROM              0.00000000    -0.28139936    -0.27884051  
    -0.00000004     3.17973402
  GZ8 / ANGSTROM              0.00000000    -0.03905640    -0.04061285  
     0.00000009     3.64378285
  Convergence:               -1.00000000  (line search)     0.01875000  
     0.00000013  (total)

  Symmetric vibrational displacements
                    1             2             3             4         
      5             6             7             8
          1    -0.0395235     0.0666485    -0.0009774     0.1182018     
  0.0752765    -0.1377635     0.0340910     0.0791920
          2     0.0121520    -0.0127086    -0.0693989     0.0431418     
  0.0947721    -0.3102927     0.1155610    -0.2563308
          3     0.0525132     0.0399672    -0.1046141    -0.2716092     
  0.1300779    -0.0501891    -0.2978710    -0.1845521
          4    -0.2568333    -0.1558967     0.0294817    -0.2513630     
  0.4424937     0.5379304     0.1993287    -0.0522618
          5    -0.1586813    -0.0056469     0.2472139    -0.4079028     
-0.0249831    -0.2054533    -0.2743852    -0.1839552
          6     0.2181707     0.0507586    -0.3750220     0.1597590     
  0.1948778    -0.1726183     0.0421001    -0.2300360
          7     0.0304001     0.0790313     0.1833914     0.0569980     
  0.1594818    -0.3148648     0.1073757    -0.1718704
          8    -0.1346231    -0.0249429    -0.5133617     0.1405240     
-0.0980640     0.1648866    -0.0641429     0.3277632
          9    -0.2939832    -0.4136066     0.2022144     0.3991950     
-0.3668554    -0.0314197     0.0766616    -0.0244296
         10     0.0391232     0.3047884     0.0075650     0.1657836     
-0.5230149     0.3357486    -0.1003534    -0.4980990
         11     0.2442685    -0.0119601     0.5107793    -0.0050684     
-0.1191127     0.0086709     0.2260723     0.3217644
         12     0.1951825     0.0848911     0.2209551    -0.2731595     
-0.1039093     0.2030742    -0.2524233     0.0484708
         13     0.0398528     0.0512260    -0.1178581    -0.1785022     
-0.1458700    -0.1452034     0.2749750     0.1214830
         14     0.2980007     0.0336165     0.1148322     0.4334820     
  0.3116041     0.2680827    -0.3664792    -0.0047778
         15    -0.0315986     0.2335430     0.1140737     0.1600531     
  0.1683339     0.0704835     0.0412249     0.2191975
         16     0.1499456    -0.4191693    -0.1774158    -0.1460312     
-0.1859250    -0.1539245    -0.4479443     0.2826928
         17    -0.5635514     0.2259880    -0.0736594    -0.0523707     
-0.0707227     0.0052307    -0.1257300     0.0702118
         18     0.1090123    -0.4031567    -0.0225415    -0.0755965     
  0.0195843     0.0651153     0.1752603    -0.1005113
         19     0.0596929    -0.0013118     0.0179050     0.0720025     
  0.0541490     0.0370617     0.0069263     0.1307552
         20     0.1041288    -0.0048750    -0.0557359     0.0184712     
  0.0275592    -0.1650350     0.1690480    -0.1278636
         21     0.1237016     0.4411154    -0.1249254    -0.1712473     
-0.1706192    -0.0153771     0.1942180     0.2964137
         22    -0.0226579     0.0746837     0.0579082     0.1629106     
  0.1234088    -0.1589844    -0.0743992     0.1081081
         23     0.1983058    -0.1994710    -0.1606696    -0.1702771     
-0.1210530     0.2339100     0.3200560    -0.1468118
         24    -0.3729986    -0.0335119     0.0898599     0.0726055     
  0.1285101    -0.0690688     0.0208294    -0.0245529
                    9            10            11            12         
     13            14            15            16
          1    -0.1705414     0.0824184     0.4158734    -0.1592150     
-0.3088400    -0.0909804     0.4941967    -0.0330805
          2     0.2024557    -0.0697982    -0.0112663     0.1916694     
-0.1620351    -0.1691273     0.4396562     0.0388204
          3    -0.1728105    -0.0191793     0.0181776    -0.0307717     
  0.2437090    -0.6949959    -0.0643191    -0.0065902
          4     0.3166751     0.0067962    -0.0406679    -0.0226969     
-0.0051906     0.0265771    -0.0063286     0.0000631
          5    -0.1762350    -0.0446001     0.0436663    -0.3640584     
-0.0317612     0.3276610    -0.1158316    -0.0039990
          6     0.1404004    -0.0342674     0.0180548    -0.4116169     
-0.0335458     0.3714408    -0.1405956    -0.0054740
          7     0.0298423     0.0443915     0.4736975     0.4378052     
  0.2581954     0.1179003    -0.3981071     0.0101945
          8    -0.3074345     0.0251761     0.1599759     0.1812397     
  0.1080411     0.0485758    -0.1712781     0.0017302
          9     0.0514002     0.0010130     0.0140857     0.0083114     
  0.0072652    -0.0052231    -0.0074989     0.0004527
         10     0.0843746    -0.0623620    -0.0371814    -0.0791212     
  0.0416815    -0.0622603    -0.0324670    -0.0023025
         11     0.1011752     0.0363000     0.0519159    -0.2660107     
  0.1254704    -0.1924801    -0.1112645    -0.0028486
         12    -0.1768766     0.0274870    -0.0443051     0.4729536     
-0.2292775     0.3370849     0.2081544     0.0059705
         13    -0.2068489    -0.0184619    -0.3029849    -0.0502551     
  0.5501815     0.1688622     0.3537361     0.1389172
         14     0.0467222     0.2560922    -0.0247260    -0.0229522     
  0.2512692     0.0728786     0.1678952     0.0608239
         15     0.0040456    -0.7792611     0.0389272    -0.0092768     
  0.0110813     0.0025849     0.0248454     0.0322830
         16     0.4477848    -0.1430670     0.0168120     0.0034382     
-0.0237296    -0.0080231    -0.0230111     0.1515488
         17     0.1681864     0.0057726     0.0551480    -0.0022505     
  0.0398561     0.0114154     0.0410631    -0.3248325
         18    -0.1100087     0.1526399     0.0437127    -0.0058051     
  0.0779497     0.0225606     0.0749852    -0.5704151
         19    -0.3279168    -0.0454108    -0.1296787    -0.1134129     
-0.0723586    -0.0155748    -0.1388692    -0.1991076
         20     0.1463334    -0.1092006    -0.4718940     0.3026958     
-0.0461011    -0.0109565    -0.1158608    -0.1341786
         21     0.3438113     0.3737359     0.0746275    -0.0283398     
-0.1064845    -0.0431393    -0.0731286    -0.0252069
         22    -0.1733697     0.1356956    -0.3958700    -0.0165423     
-0.4399397    -0.1365010    -0.2491498    -0.0662330
         23    -0.1812034    -0.0997420     0.1971804    -0.0203330     
-0.2847393    -0.0879669    -0.1343795     0.3644843
         24    -0.0799617     0.2778322    -0.1632804     0.0045453     
  0.0293027     0.0096870    -0.0224428     0.5689799
                   17            18
          1    -0.1787278    -0.4532184
          2     0.0547653     0.5408181
          3    -0.0144247    -0.0856104
          4    -0.0043690    -0.0031811
          5    -0.0000779    -0.0121784
          6    -0.0019400    -0.0171099
          7     0.0617806     0.0122071
          8     0.0188896     0.0091555
          9     0.0018758    -0.0001993
         10    -0.0037127    -0.0054086
         11     0.0000223    -0.0080822
         12     0.0009543     0.0185617
         13     0.2197958    -0.0222756
         14     0.0734036    -0.0124724
         15     0.1071292    -0.0072679
         16    -0.0346552    -0.0005056
         17     0.0909959    -0.0000243
         18     0.1546551     0.0007887
         19    -0.6039451     0.4771973
         20    -0.3763589    -0.5069115
         21    -0.0535843     0.0902484
         22     0.5438334    -0.0048150
         23     0.1383602    -0.0103049
         24    -0.1946654     0.0005887

  Generated  18 symmetrical displacements

  Numerically approximating hessian using central gradient differences

  Task list generated. Total number of displacements:     36

     5 tasks completed, CPU=   721.72 sec, Elapsed=   950.27 sec
    10 tasks completed, CPU=  1445.31 sec, Elapsed=  1839.91 sec
    15 tasks completed, CPU=  2167.38 sec, Elapsed=  2840.18 sec
    20 tasks completed, CPU=  2888.45 sec, Elapsed=  3712.91 sec
    25 tasks completed, CPU=  3610.59 sec, Elapsed=  4602.85 sec
    30 tasks completed, CPU=  4347.84 sec, Elapsed=  5634.54 sec
    35 tasks completed, CPU=  5074.54 sec, Elapsed=  6525.89 sec

  Numerical RS2 hessian completed. CPU-time:  5225.36 sec, Elapsed:   
6714.66 sec

  RS2 hessian saved to record  5302.2

  Hessian eigenvalues:    -0.412246 -0.000020 -0.000007  0.001524   
0.003208  0.011039  0.017653  0.048419  0.077002  0.089990
                           0.094545  0.121618  0.134386  0.171121   
0.325321  0.390897  0.680133  0.876342  0.890133  1.019466

  Performing a regular QSD step. Stepsize =  0.148242    Curvature = .10439D+01

  Optimization point  2

  Variable                      Last           Current        Next      
       Gradient       Hessian
  E(RS2) / Hartree         -190.98176527  -190.98182997     0.00000000
  GX1 / ANGSTROM              1.27136555     1.27159353     0.79539996  
    -0.00027794    -1.47215537
  GY1 / ANGSTROM             -0.35314062    -0.35361527     0.47143165  
     0.00058286    -0.00007205
  GZ1 / ANGSTROM              0.02656946     0.02669551    -1.00816061  
    -0.00014143    -0.00002484
  GX2 / ANGSTROM              1.20058762     1.20045342    -1.41938634  
     0.00017754    -0.00000174
  GY2 / ANGSTROM             -1.06784239    -1.06778609    -1.30099758  
    -0.00008051     0.00000000
  GZ2 / ANGSTROM             -0.80714606    -0.80722520     0.98087267  
     0.00010057     0.00000000
  GX3 / ANGSTROM              2.27715588     2.27719672     1.11953704  
    -0.00005481     0.00000000
  GY3 / ANGSTROM              0.09164628     0.09181754    -0.89701569  
    -0.00023003     0.00544130
  GZ3 / ANGSTROM              0.04287373     0.04289151     0.41979694  
    -0.00002664     0.01145713
  GX4 / ANGSTROM              1.08890607     1.08888726     0.03199649  
     0.00002965     0.03942149
  GY4 / ANGSTROM             -0.87271417    -0.87259078     0.30559320  
    -0.00017916     0.06304053
  GZ4 / ANGSTROM              0.97917852     0.97928086    -0.91626687  
    -0.00012856     0.17290742
  GX5 / ANGSTROM             -0.57152195    -0.57872421     1.76147572  
     0.00988067     0.27497759
  GY5 / ANGSTROM              0.35690502     0.35384010    -0.26761524  
     0.00416285     0.32135866
  GZ5 / ANGSTROM             -0.46541149    -0.46385810     0.78604573  
    -0.00187752     0.33762594
  GX6 / ANGSTROM             -1.80910146    -1.80855307    -1.10252044  
    -0.00067506     0.43430407
  GY6 / ANGSTROM              0.19888662     0.19880696     0.24362925  
     0.00010631     0.47990065
  GZ6 / ANGSTROM              0.78496627     0.78422440    -1.18944941  
     0.00097474     0.61108237
  GX7 / ANGSTROM              0.36985188     0.37203644     0.41656285  
    -0.00346282     1.16174217
  GY7 / ANGSTROM              0.74838861     0.74909802     0.40521610  
    -0.00106712     1.39591885
  GZ7 / ANGSTROM             -0.14739403    -0.14681611     1.89145575  
    -0.00091222     2.42879781
  GX8 / ANGSTROM             -1.60821454    -1.60386104     0.61596378  
    -0.00561724     3.12947233
  GY8 / ANGSTROM             -0.28139936    -0.27884051    -0.13951172  
    -0.00329520     3.17872217
  GZ8 / ANGSTROM             -0.03905640    -0.04061285    -0.58971418  
     0.00201106     3.64057751
  Convergence:                0.00000000  (line search)    12.24625720  
     0.00711755  (total)
  ? Error
  ? No convergence
  ? The problem occurs in Multi

  ERROR EXIT
  CURRENT STACK:      MAIN


   
**********************************************************************************************************************************
  DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
               1      20      117.74       500      610      700       
900      950      970     1001     1100     1400     1410
                                           VAR    BASINP    GEOM     
SYMINP    ZMAT    AOBASIS   BASIS      S        T        V
                                          1200     1210     1080      
1600      129      960     1650     1300     1700     1380
                                           H0       H01     AOSYM      
SMH      P2S    ABASIS   MOLCAS    ERIS     OPER     JKOP

               2      12        1.16       700     1000     2100      
1001     2140     5300     5300     5301(1)  5301     5302(2)
                                          GEOM     BASIS     RHF      
BASIS    MCSCF    HESS     HESS     HESS     HESS     HESS
                                          5302     5500(3)
                                          HESS     HINFO

  PROGRAMS   *        TOTAL    FEHLER      OPTG      OPTG       RS2     
CASSCF       INT       RHF       INT   RESTART
  CPU TIMES  *     56440.53    338.40  15282.43  30586.00     99.11     
  50.26      5.06      2.22      1.16      0.00
  REAL TIME  *     74961.31 SEC
  DISK USED  *       374.86 MB
   
**********************************************************************************************************************************

Many thanks

Robin Shannon



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