[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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