error load output with gabedit 2.5.0 nwchem 6.8

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Threads 10
Posts 22
Hi,
I performed a TDDFT calculation with nwchem 6.8, but gabedit 2.5.0 returned a message error during visualizing orbitals

the error is

I can not read basis from file


the job is finished correctly. How I could fix it.

regards

M

argument  1 = TPP_02_on_MSN_opt_TDDFT_44_blyp.nw





start visudyne02_on_MSN_tddft
memory stack 1000 mb heap 200 mb global 1000 mb

scratch_dir /tmp/marcel/tmp_nwchem/

title "visudyne02_on_MSN_TDDFT basis set cc-pVDZ for molecule O1 S1 H1 / support lanl2dz Si O H"
charge 0

geometry units angstroms print xyz autosym noautoz
H1                   -2.81998716    -7.31422272     0.48431243
H1 -1.34503446 -6.76714316 2.06159845
H1 -6.47279647 -6.26613623 -2.54730529
H1 -7.28166947 -7.77414965 -2.07336483
H1 -6.29404453 -7.73203816 -3.54499663
H1 -3.55419094 -10.44882050 -3.18229179
H1 -6.61784407 -10.05655777 -3.11395525
H1 -5.62518371 -11.24400854 -4.14857936
H1 -6.43067248 -2.23410688 1.55970340
H1 -7.08316813 -3.79864331 1.02429272
H1 -6.09478506 -2.82697363 -0.07768830
H1 -3.99667380 -2.58864906 4.43357734
H1 -5.23501491 -1.86754692 3.41089357
H1 -2.20457972 -1.52118790 2.95853740
H1 -3.20935656 -0.37994330 3.87088663
H1 2.98740894 -5.82265272 5.03766461
H1 3.36518449 -5.16127869 3.42805955
H1 3.27104596 -6.92534906 3.67722034
H1 1.89041133 -3.63596983 4.98162165
H1 0.21077566 -3.30828585 5.40952762
H1 -0.16704222 -1.93029113 3.48167294
H1 1.49584443 -1.54014528 3.91343615
H1 -0.40997810 -12.27835569 -1.47008559
H1 3.10258045 -10.08304054 1.29380965
H1 3.54780004 -12.18380116 -0.03164318
H1 -1.55874170 -12.39872764 0.67703957
H1 -0.92604798 -11.48748066 2.07674621
H1 0.10402419 -12.70331487 1.26816199
H1 2.85373193 -15.70490401 -2.53470572
H1 4.57213722 -15.16511754 -2.39682272
H1 3.50563357 -14.53027108 -3.70986277
H1 1.97295578 -7.79750007 -2.88883827
H1 0.20810961 -8.00693119 -3.21183060
H1 1.39975794 -8.92259803 -4.18297871
H1 -2.36686493 -10.68408071 -1.35491774
H1 -5.91214215 -5.37226606 -0.56452100
H1 2.13125740 -8.30322563 2.50993256
H1 -1.85504587 -3.48398948 3.97375421
H1 -3.50135230 0.64487211 -0.59229355
H1 -4.46474806 -0.76087959 -1.10699295
H1 -2.98181542 -1.97575407 0.70512911
H1 -1.83232831 -0.96196189 -3.73931687
H1 -3.45381048 -0.33752428 -3.42972503
H1 -1.38919369 -0.66185072 -1.15320515
H1 -2.38792632 -2.02019722 -1.68143416
H1 1.05070763 -3.89258658 -0.17204175
H1 0.02040401 -2.53472160 -0.76588777
H1 1.76070521 -2.25493720 -0.36251613
C1 1.32990623 -2.76318014 2.19713939
C1 -4.40291115 -5.05804623 0.90979026
C1 -4.99379739 -5.77858632 -0.14041839
C1 -4.54959593 -6.98219963 -0.68103567
C1 -3.28040581 -8.82903895 -0.94115200
C1 -2.27714153 -9.78551609 -0.74731008
C1 -1.15217446 -9.70452240 0.06732738
C1 0.43743398 -8.88150910 1.37165344
C1 1.11636273 -8.01837765 2.23577558
C1 0.64535547 -6.82436898 2.78457111
C1 -0.75934006 -5.13257534 3.28740609
C1 -1.89702427 -4.33533192 3.29633410
C1 -3.03965749 -4.44766048 2.48757037
C1 -4.12065699 -3.45450501 2.48243429
C1 -4.96603929 -3.82465630 1.46677319
C1 -5.14665512 -7.76263902 -1.73121860
C1 -4.36727161 -8.90588557 -1.89513475
C1 -0.12402510 -10.83677601 0.14087152
C1 1.01423990 -10.10609275 0.82191359
C1 1.36864010 -5.88739798 3.61195221
C1 0.50557247 -4.85146367 3.91942380
C1 -6.35741275 -7.35940059 -2.51159593
C1 -4.49691897 -9.98646405 -2.86999822
C1 -5.64029224 -10.44311382 -3.40725901
C1 -6.20246365 -3.13690879 0.97612829
C1 -4.21069049 -2.27029449 3.40048547
C1 -3.22429656 -1.12239113 3.06331383
C1 -3.58012933 -0.38872496 1.78860589
C1 2.82345939 -5.96211614 3.95733194
C1 0.87844285 -3.54527707 4.56483176
C1 0.84119881 -2.35303782 3.56758421
C1 0.31240756 -11.50249388 -1.18754576
C1 2.28208098 -10.57497072 0.76868693
C1 2.56895440 -11.70693487 -0.08923433
C1 1.67919622 -12.15477228 -1.01417508
C1 0.28762922 -10.51859681 -2.36146223
C1 1.98403645 -13.25706747 -1.94883987
C1 -0.65992140 -11.92837333 1.10510138
C1 3.55162887 -14.86294355 -2.66160084
C1 1.18967898 -8.50411092 -3.18731557
C1 -3.48678411 -0.44655356 -0.70104302
C1 -2.41659433 -0.32634242 -3.05409648
C1 -2.35423737 -0.91690826 -1.62471973
C1 0.84904159 -2.81337639 -0.10350854
N1 -3.30167190 -1.01263714 0.63558930
N1 -3.24456040 -5.40848781 1.54408608
N1 -3.42757247 -7.66112300 -0.25351964
N1 -0.82236911 -8.67589775 0.87621021
N1 -0.61556227 -6.31755876 2.60550095
O1 2.36340617 -3.34744776 1.97115761
O1 -4.06758977 0.77078397 1.80828249
O1 1.21107243 -13.65644331 -2.79992943
O1 -0.47393183 -10.57076191 -3.29898973
O1 3.22142827 -13.78811237 -1.77047620
O1 1.20020975 -9.53866401 -2.18958414
O1 0.42140917 -2.46306122 1.22585645
O1 -2.73813473 2.36947177 -4.05719044
O1 -0.15156761 1.49057926 -3.52683748
O1 -1.79994197 2.01693947 -1.61920176
Si1 -1.74074607 1.40421148 -3.16387581
O 1.85901216 1.91766944 3.53015416
O 4.26066803 1.20025922 2.79879121
O 2.18318771 2.70161765 1.10577959
O 3.38443874 3.98416023 4.40693526
O 2.60335762 2.32559253 6.04709553
O 5.64056774 2.33774629 5.08737722
O 9.17074580 -0.36937320 -1.33430960
O 10.09164383 1.87810527 -1.69865514
O 10.00323763 2.36685949 1.86838842
O 6.47525319 3.57962652 -3.78663473
O 7.06011334 1.95032968 2.77517910
O 8.20527046 1.53032317 0.30072612
O 9.20998960 0.16248748 2.07129148
O 7.34099858 1.64765267 -2.12928786
O 5.01765940 3.15742012 -1.72120468
O 4.90679424 1.72736922 -3.70028560
O 4.53778475 5.11934644 -4.96819590
O -7.02936293 4.78398569 3.38227394
O -5.48269232 4.08826068 1.18553690
O -7.29240832 5.44478475 0.76294365
O -4.80691588 5.97786493 -0.01424615
O -6.15552172 2.43056719 2.91774603
O -5.68004939 4.37283258 -1.59851760
O -4.34350418 4.17603698 3.78516799
O -2.67179179 5.27853163 1.46317440
O -0.47111312 3.93149984 2.73966901
O -2.07220297 1.95297443 3.16442991
O -1.74304522 3.91719537 4.96992855
O -0.14532445 1.51036067 1.75128647
O -3.37093995 5.27680509 6.13400260
O -2.73426207 4.50450635 -0.98402644
O 0.89613028 3.90722223 5.03142079
O -0.38905506 5.98709075 4.37543410
O -2.11976321 2.87885843 0.74745028
O -2.55055890 5.94128626 3.73803239
O -6.78193450 5.54356339 -3.91978878
O 4.90610104 3.54551680 2.87252210
O 0.20405035 4.01104904 -3.55126154
O -2.18247592 5.00332815 -3.84751220
O -0.06669802 3.80045999 -0.49983661
O 3.05959315 4.20286117 -3.54843197
O -0.40213053 5.25761958 -5.98682120
O 0.07234310 6.43029604 -3.73111789
O 4.70826946 5.60439023 -1.56904114
O -4.69045430 4.10909282 -4.23774735
O 2.09547939 3.81486446 -6.06293001
O 2.01631367 5.66662757 -4.11930570
O 2.76017932 3.98588262 -1.05144737
O -6.89595508 3.14991710 -3.60393032
O -2.09773019 6.68461977 -0.58291286
O -2.54654097 4.02744703 -6.08014411
O 1.26607750 2.23330473 -1.45106916
O 2.18332587 2.41651822 -3.96025065
O 1.95096566 -0.19803837 1.55136984
Si 2.66063806 1.46408271 2.16920344
Si 2.16432234 3.01884531 4.70176054
Si 8.74853940 1.19906774 -1.19225391
Si 5.46246496 2.16947270 3.43382700
Si 8.53967147 1.62740768 1.86985345
Si 2.90864141 4.74454562 -5.04054834
Si 3.94658592 4.25262110 -2.14798564
Si 5.99307033 2.46941076 -2.73000041
Si -5.69826527 3.97029835 2.85975083
Si -6.02175176 4.96024096 -0.07204008
Si -3.20870355 5.66292718 0.03541642
Si -3.05861430 4.75905811 4.65319683
Si -1.19827599 2.68256200 2.03358555
Si -0.41338184 4.39624889 4.26923044
Si -5.94304847 4.38181192 -3.21356178
Si 1.47894067 3.23220015 -0.26882710
Si -0.66736057 5.15598564 -4.39173210
Si 1.00264099 2.68220088 -2.95853287
Si -1.66071915 3.33197910 -0.70403841
Si -3.08570379 3.91825061 -4.58233928
H 10.11936009 -0.54829214 -0.78643797
H 5.44232979 1.17056114 -4.49738494
H -5.31627040 1.78271644 2.58890580
H -2.98475179 1.51942591 2.70458727
H -0.48141060 0.91351231 0.87788663
H 1.77308903 2.07694719 -4.93431388
H 5.04849135 4.72562466 -5.87163284
H 10.27839694 1.58705957 -2.75340528
H 8.84866515 -0.52226783 1.27599384
H -6.35588827 2.46863169 -4.29397073
H 3.58000418 1.81905566 5.90083576
H 6.70671792 2.19495715 5.36115324
H 10.57415505 2.05537322 0.96894617
H 2.80912499 3.27390096 -6.71891625
H 3.27599560 4.91146804 5.00745111
H 6.37480561 4.58865152 -3.33493256
H -4.44916402 5.13472926 6.35589202
H -1.42269342 6.36386838 4.52324647
H -2.84781576 6.91150905 4.18786091
H 5.63961360 4.35274563 3.07831335
H 0.63501712 5.60932795 -6.16779220
H -0.67146692 7.04863706 -3.18652873
H 3.97323673 6.24403894 -1.03744088
H 2.66648184 6.37338018 -3.56248121
H -2.13820928 7.65002493 -0.03654043
H -6.71559953 5.63299883 4.02470863
H -6.98302635 6.22769487 1.48644524
H -6.47630888 6.52617256 -3.50350834
H -1.56543253 4.54652510 -6.08321094
H -3.42348169 5.56087342 2.22959206
H 1.06753607 -0.05946613 1.20242494
end
BASIS "ao basis" PRINT
  1. BASIS SET: (4s,1p) -> [2s,1p]
H1 S
    13.0100000              0.0196850
1.9620000 0.1379770
0.4446000 0.4781480
H1 S
     0.1220000              1.0000000
H1 P
     0.7270000              1.0000000
  1. BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
C1 S
  6665.0000000              0.0006920             -0.0001460
1000.0000000 0.0053290 -0.0011540
228.0000000 0.0270770 -0.0057250
64.7100000 0.1017180 -0.0233120
21.0600000 0.2747400 -0.0639550
7.4950000 0.4485640 -0.1499810
2.7970000 0.2850740 -0.1272620
0.5215000 0.0152040 0.5445290
C1 S
     0.1596000              1.0000000
C1 P
     9.4390000              0.0381090
2.0020000 0.2094800
0.5456000 0.5085570
C1 P
     0.1517000              1.0000000
C1 D
     0.5500000              1.0000000
  1. BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
N1 S
  9046.0000000              0.0007000             -0.0001530
1357.0000000 0.0053890 -0.0012080
309.3000000 0.0274060 -0.0059920
87.7300000 0.1032070 -0.0245440
28.5600000 0.2787230 -0.0674590
10.2100000 0.4485400 -0.1580780
3.8380000 0.2782380 -0.1218310
0.7466000 0.0154400 0.5490030
N1 S
     0.2248000              1.0000000
N1 P
    13.5500000              0.0399190
2.9170000 0.2171690
0.7973000 0.5103190
N1 P
     0.2185000              1.0000000
N1 D
     0.8170000              1.0000000
  1. BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
O1 S
 11720.0000000              0.0007100             -0.0001600
1759.0000000 0.0054700 -0.0012630
400.8000000 0.0278370 -0.0062670
113.7000000 0.1048000 -0.0257160
37.0300000 0.2830620 -0.0709240
13.2700000 0.4487190 -0.1654110
5.0250000 0.2709520 -0.1169550
1.0130000 0.0154580 0.5573680
O1 S
     0.3023000              1.0000000
O1 P
    17.7000000              0.0430180
3.8540000 0.2289130
1.0460000 0.5087280
O1 P
     0.2753000              1.0000000
O1 D
     1.1850000              1.0000000
  1. BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
Si1 S
 78860.0000000              0.270443D-03          -0.723177D-04           0.185113D-04
11820.0000000 0.209717D-02 -0.555116D-03 0.142236D-03
2692.0000000 0.108506D-01 -0.293805D-02 0.752185D-03
763.4000000 0.436754D-01 -0.117687D-01 0.302279D-02
249.6000000 0.137653D+00 -0.402907D-01 0.103677D-01
90.2800000 0.316644D+00 -0.100609D+00 0.262563D-01
35.2900000 0.418581D+00 -0.196528D+00 0.523989D-01
14.5100000 0.210212D+00 -0.102382D+00 0.290959D-01
4.0530000 0.144952D-01 0.527190D+00 -0.178003D+00
1.4820000 -0.203590D-02 0.593251D+00 -0.346874D+00
0.2517000 0.624186D-03 0.332652D-01 0.623020D+00
Si1 S
     0.0924300              1.0000000
Si1 P
   315.9000000              0.392656D-02          -0.858302D-03
74.4200000 0.298811D-01 -0.630328D-02
23.4800000 0.127212D+00 -0.288255D-01
8.4880000 0.320943D+00 -0.694560D-01
3.2170000 0.455429D+00 -0.119493D+00
1.2290000 0.268563D+00 -0.199581D-01
0.2964000 0.188336D-01 0.510268D+00
Si1 P
     0.0876800              1.0000000
Si1 D
     0.2750000              1.0000000
  1. BASIS SET: (4s) -> [2s] lanl2dz
H S
    19.2384000              0.0328280
2.8987000 0.2312040
0.6535000 0.8172260
H S
     0.1776000              1.0000000
  1. BASIS SET: (10s,5p) -> [3s,2p] lanl2dz
O S
  7817.0000000              0.0011760
1176.0000000 0.0089680
273.2000000 0.0428680
81.1700000 0.1439300
27.1800000 0.3556300
9.5320000 0.4612480
3.4140000 0.1402060
O S
     9.5320000             -0.1541530
0.9398000 1.0569140
O S
     0.2846000              1.0000000
O P
    35.1800000              0.0195800
7.9040000 0.1242000
2.3050000 0.3947140
0.7171000 0.6273760
O P
     0.2137000              1.0000000
  1. BASIS SET: (3s,3p) -> [2s,2p] lanl2dz
Si S
     1.2220000             -0.5707339
0.2595000 1.2823826
Si S
     0.0931000              1.0000000
Si P
     2.5800000             -0.0777250
0.2984000 1.0197870
Si P
     0.0885000              1.0000000
end
ECP
Si nelec 10
Si ul
1 505.3137693 -10.0000000
2 103.2221026 -84.9236087
2 23.4569248 -30.3299410
2 6.7505693 -12.1049046
2 2.1603140 -1.8945408
Si S
0 689.4910719 3.0000000
1 114.1728510 60.5206833
2 35.7424336 201.3086137
2 9.4529586 65.9399745
2 2.2543590 19.0300789
Si P
0 88.9379355 5.0000000
1 76.7773538 6.6413817
2 56.1480987 247.5972416
2 21.1874014 129.3715380
2 6.8277276 47.4617107
2 2.1001192 11.7376574
end
driver
maxiter 600
end
dft
xc becke88 lyp
convergence energy 1d-8
grid fine
maxiter 1000
convergence damp 20 lshift .6
end
tddft
rpa
nroots 44
singlet
notriplet
maxiter 1600
print high
end
task tddft energy

Forum Vet
Threads 10
Posts 1623
Since only the first line of the output file has been posted here, it is hard to tell what is going wrong.
You might want to post the last portion of NWChem output file, instead.

Clicked A Few Times
Threads 10
Posts 22
Hi,
thanks for your reply
below, my complete output

regards
M

https://drive.google.com/file/d/1t0v6LPF9R0qvajecl-A71F3Yxp_YRKJX/view?usp=sharing

Forum Vet
Threads 10
Posts 1623
The output looks fine to me. There is probably something that might need to be changed in Gabedit's code that parses the NWChem output files. You should contact the Gabedit developers, instead.

Clicked A Few Times
Threads 10
Posts 22
hi,
thanks for your reply.
could I visualize the orbitals with other sotfware?

regards

M.

Forum Vet
Threads 10
Posts 1623
Any software supporting the Gaussian Cube format can display the Molecular Orbitals generated with the Dplot module https://github.com/nwchemgit/nwchem/wiki/DPLOT

Here is a list (probably incomplete) of software supporting the Gaussian Cube format
https://github.com/nwchemgit/nwchem/wiki/Software-supporting-NWChem#programs-that-can-disp...


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