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Are mutiple spin states and ROHF allowed in NEB search? #54

Closed xiongyan21 closed 1 year ago

xiongyan21 commented 3 years ago

Are mutiple spin states between reactants and products and ROHF allowed in NEB search?

Very Best Regards!

saromleang commented 3 years ago

@shiroksk are you able to answer this?

shiroksk commented 3 years ago

Yes, I have experience to use state-averaged MCSCF wavefunction for NEB.

I think I never try to use ROHF, but, since the NEB routine simply calls the subroutines

for energy and gradient, I believe that there is no problem to use it.

送信元: "S. Leang" @.> Reply-To: gms-bbg/gamess-issues @.> 日付: 2021年7月13日 火曜日 5:59 宛先: gms-bbg/gamess-issues @.> Cc: Shiro Koseki @.>, Mention @.***> 件名: Re: [gms-bbg/gamess-issues] Are mutiple spin states and ROHF allowed in NEB search? (#54)

@shiroksk are you able to answer this?

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xiongyan21 commented 3 years ago

Thank a lot! When using neb，the alignment of products and reactants, and the keep of the atoms order are very bothering.

Very Best Regards!

xiongyan21 commented 3 years ago

I am repeating the work of Nudged elastic band method and density functional theory calculation for finding a local minimum energy pathway of p-benzoquinone and phenol fragmentation in mass spectroscopy in EJMS (2017, 41-44). p-benzoquinone(+.) changes into phenol (+.) + CO The geometries are optimized with GAMESS ROHF and 6-31+G** The neb input is INPUT CARD> $CONTRL SCFTYP=RoHF MAXIT=50 MULT=2 icharg=1 $END
INPUT CARD> $SCF DIRSCF=.TRUE. $END
INPUT CARD> $CONTRL RUNTYP=NEBPATH $END
INPUT CARD> $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=1 DIFFSP=.TRUE. $END
INPUT CARD> $GUESS GUESS=huckel $END
INPUT CARD> $SYSTEM mwords=2000 memddi=500 TIMLIM=525600 $END
INPUT CARD> $NEB MORINT=.TRUE. MAXCYC=100 $END
INPUT CARD>Reactant...
INPUT CARD>C1
INPUT CARD> C 6.0 -2.3691643862 2.1531904084 0.0021908091
INPUT CARD> C 6.0 -3.5722909207 1.2594888644 0.0021186614
INPUT CARD> C 6.0 -3.4499057298 -0.0647272368 0.0031868295
INPUT CARD> C 6.0 -1.0197806370 1.5010077414 0.0021549785
INPUT CARD> C 6.0 -0.8916139299 0.1773456594 0.0027284963
INPUT CARD> C 6.0 -2.1075749882 -0.6115142495 0.0035293240
INPUT CARD> O 8.0 -2.4800047447 3.3245212181 0.0023004645
INPUT CARD> O 8.0 -1.9893479381 -1.8601402327 0.0045788851
INPUT CARD> H 1.0 -4.5308351493 1.7471833358 0.0014526971
INPUT CARD> H 1.0 -4.2811187510 -0.7442165290 0.0037349596
INPUT CARD> H 1.0 -0.1697516787 2.1598435269 0.0017608019
INPUT CARD> H 1.0 0.0523388536 -0.3341225064 0.0027130930
INPUT CARD> $end
INPUT CARD> $DATAPD
INPUT CARD> C 6.0 -1.1391622097 4.4122489109 -0.0258767459
INPUT CARD> C 6.0 -6.2776576548 1.7933943821 -0.0037579579
INPUT CARD> C 6.0 -4.8501294085 1.8249266986 0.0174628301
INPUT CARD> C 6.0 -6.7085308355 0.5018655141 -0.0234293706
INPUT CARD> C 6.0 -4.3371503970 0.5343443867 0.0120575557
INPUT CARD> C 6.0 -4.3371503970 0.5343443867 0.0120575557
INPUT CARD> O 8.0 -5.4931298245 -1.5771473714 -0.0269589156
INPUT CARD> O 8.0 -2.0246691996 3.7435996415 -0.0083163196
INPUT CARD> H 1.0 -6.8993663090 2.6676639777 -0.0040659935
INPUT CARD> H 1.0 -3.3046938871 0.2407528807 0.0243801951
INPUT CARD> H 1.0 -4.2560488822 2.7199636234 0.0348003292
INPUT CARD> H 1.0 -7.7234257713 0.1497824972 -0.0422067671
INPUT CARD> $END

but it fails ...

----------------------------- Coordinate fitting of initial structures -----------------------------

                     *** COORDINATES OF EACH IMAGES [angstrom] ***
   Total cycle =        0
 Current cycle =        0

Number of images = 15 Number of atoms = 12

image = 1, Energy= 0.0000000000, Grad RMS= 0.000000000000

C 6.0000 NaN NaN NaN C 6.0000 NaN NaN NaN C 6.0000 NaN NaN NaN C 6.0000 NaN NaN NaN C 6.0000 NaN NaN NaN C 6.0000 NaN NaN NaN O 8.0000 NaN NaN NaN O 8.0000 NaN NaN NaN H 1.0000 NaN NaN NaN H 1.0000 NaN NaN NaN H 1.0000 NaN NaN NaN H 1.0000 NaN NaN NaN ...

What is the problem here? Can it be cuased by the change of atom order as required which makes the product confusing?

Very Best Regards!

shiroksk commented 3 years ago

There is no $DATA.  This is a basic mistake.

送信元: xiongyan21 @.> Reply-To: gms-bbg/gamess-issues @.> 日付: 2021年7月15日 木曜日 19:23 宛先: gms-bbg/gamess-issues @.> Cc: Shiro Koseki @.>, Mention @.***> 件名: Re: [gms-bbg/gamess-issues] Are mutiple spin states and ROHF allowed in NEB search? (#54)

I am repeating the work of Nudged elastic band method and density functional theory calculation for finding a local minimum energy pathway of p-benzoquinone and phenol fragmentation in mass spectroscopy in EJMS (2017, 41-44). p-benzoquinone(+.) changes into phenol (+.) + CO The geometries are optimized with GAMESS ROHF and 6-31+G The neb input is INPUT CARD> $CONTRL SCFTYP=RoHF MAXIT=50 MULT=2 icharg=1 $END INPUT CARD> $SCF DIRSCF=.TRUE. $END INPUT CARD> $CONTRL RUNTYP=NEBPATH $END INPUT CARD> $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=1 DIFFSP=.TRUE. $END INPUT CARD> $GUESS GUESS=huckel $END INPUT CARD> $SYSTEM mwords=2000 memddi=500 TIMLIM=525600 $END INPUT CARD> $NEB MORINT=.TRUE. MAXCYC=100 $END INPUT CARD>Reactant... INPUT CARD>C1 INPUT CARD> C 6.0 -2.3691643862 2.1531904084 0.0021908091 INPUT CARD> C 6.0 -3.5722909207 1.2594888644 0.0021186614 INPUT CARD> C 6.0 -3.4499057298 -0.0647272368 0.0031868295 INPUT CARD> C 6.0 -1.0197806370 1.5010077414 0.0021549785 INPUT CARD> C 6.0 -0.8916139299 0.1773456594 0.0027284963 INPUT CARD> C 6.0 -2.1075749882 -0.6115142495 0.0035293240 INPUT CARD> O 8.0 -2.4800047447 3.3245212181 0.0023004645 INPUT CARD> O 8.0 -1.9893479381 -1.8601402327 0.0045788851 INPUT CARD> H 1.0 -4.5308351493 1.7471833358 0.0014526971 INPUT CARD> H 1.0 -4.2811187510 -0.7442165290 0.0037349596 INPUT CARD> H 1.0 -0.1697516787 2.1598435269 0.0017608019 INPUT CARD> H 1.0 0.0523388536 -0.3341225064 0.0027130930 INPUT CARD> $end INPUT CARD> $DATAPD INPUT CARD> C 6.0 -1.1391622097 4.4122489109 -0.0258767459 INPUT CARD> C 6.0 -6.2776576548 1.7933943821 -0.0037579579 INPUT CARD> C 6.0 -4.8501294085 1.8249266986 0.0174628301 INPUT CARD> C 6.0 -6.7085308355 0.5018655141 -0.0234293706 INPUT CARD> C 6.0 -4.3371503970 0.5343443867 0.0120575557 INPUT CARD> C 6.0 -4.3371503970 0.5343443867 0.0120575557 INPUT CARD> O 8.0 -5.4931298245 -1.5771473714 -0.0269589156 INPUT CARD> O 8.0 -2.0246691996 3.7435996415 -0.0083163196 INPUT CARD> H 1.0 -6.8993663090 2.6676639777 -0.0040659935 INPUT CARD> H 1.0 -3.3046938871 0.2407528807 0.0243801951 INPUT CARD> H 1.0 -4.2560488822 2.7199636234 0.0348003292 INPUT CARD> H 1.0 -7.7234257713 0.1497824972 -0.0422067671 INPUT CARD> $END but it fails                                   ** INTERPOLATED IMAGES                      COORDINATES OF EACH IMAGES [angstrom]    Total cycle =        0 Current cycle =        0 Number of images = 15 Number of atoms = 12

image = 1, Energy= 0.0000000000, Grad RMS= 0.000000000000

C 6.0000 NaN NaN NaN C 6.0000 NaN NaN NaN C 6.0000 NaN NaN NaN C 6.0000 NaN NaN NaN C 6.0000 NaN NaN NaN C 6.0000 NaN NaN NaN O 8.0000 NaN NaN NaN O 8.0000 NaN NaN NaN H 1.0000 NaN NaN NaN H 1.0000 NaN NaN NaN H 1.0000 NaN NaN NaN H 1.0000 NaN NaN NaN ...

What is the problem here?

Very Best Regards!

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xiongyan21 commented 3 years ago

Thanks a lot！ If I encounter further problem， I will not hesitate to find helps here.

Very Best Regards!

xiongyan21 commented 3 years ago

When $data is added. the same error still appears. Can it be caused by I use guess=Huckel？ I just try it so I use that.

Very Best Regards!

shiroksk commented 3 years ago

I need your input and output files.

When $data is added. the same error still appears. Can it be caused by I use guess-Huckel？ I just try it so I use that.

Very Best Regards!

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xiongyan21 commented 3 years ago

The input is $CONTRL SCFTYP=RoHF MAXIT=50 MULT=2 icharg=1 $END
$SCF DIRSCF=.TRUE. $END
$CONTRL RUNTYP=NEBPATH $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=1 DIFFSP=.TRUE. $END
$GUESS GUESS=huckel $END
$SYSTEM mwords=2000 memddi=500 TIMLIM=525600 $END
$NEB MORINT=.TRUE. MAXCYC=100 $END
$DATA
Reactant...
C1
C 6.0 -2.3691643862 2.1531904084 0.0021908091
C 6.0 -3.5722909207 1.2594888644 0.0021186614
C 6.0 -3.4499057298 -0.0647272368 0.0031868295
C 6.0 -1.0197806370 1.5010077414 0.0021549785
C 6.0 -0.8916139299 0.1773456594 0.0027284963
C 6.0 -2.1075749882 -0.6115142495 0.0035293240
O 8.0 -2.4800047447 3.3245212181 0.0023004645
O 8.0 -1.9893479381 -1.8601402327 0.0045788851
H 1.0 -4.5308351493 1.7471833358 0.0014526971
H 1.0 -4.2811187510 -0.7442165290 0.0037349596
H 1.0 -0.1697516787 2.1598435269 0.0017608019
H 1.0 0.0523388536 -0.3341225064 0.0027130930
$end
$DATAPD
C 6.0 -1.1391622097 4.4122489109 -0.0258767459
C 6.0 -6.2776576548 1.7933943821 -0.0037579579
C 6.0 -4.8501294085 1.8249266986 0.0174628301
C 6.0 -6.7085308355 0.5018655141 -0.0234293706
C 6.0 -4.3371503970 0.5343443867 0.0120575557
C 6.0 -4.3371503970 0.5343443867 0.0120575557
O 8.0 -5.4931298245 -1.5771473714 -0.0269589156
O 8.0 -2.0246691996 3.7435996415 -0.0083163196
H 1.0 -6.8993663090 2.6676639777 -0.0040659935
H 1.0 -3.3046938871 0.2407528807 0.0243801951
H 1.0 -4.2560488822 2.7199636234 0.0348003292
H 1.0 -7.7234257713 0.1497824972 -0.0422067671
$END

The output is BASIS OPTIONS

 GBASIS=N31          IGAUSS=       6      POLAR=POPN31  
 NDFUNC=       1     NFFUNC=       0     DIFFSP=       T
 NPFUNC=       1      DIFFS=       F     BASNAM=        

 RUN TITLE
 ---------

Reactant...

THE POINT GROUP OF THE MOLECULE IS C1
THE ORDER OF THE PRINCIPAL AXIS IS 0

ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 -4.4770715098 4.0689398713 0.0041400289 C 6.0 -6.7506509885 2.3800888383 0.0040036895 C 6.0 -6.5193765128 -0.1223167415 0.0060222345 C 6.0 -1.9271059715 2.8364933367 0.0040723189 C 6.0 -1.6849060143 0.3351347014 0.0051561104 C 6.0 -3.9827392263 -1.1555943691 0.0066694553 O 8.0 -4.6865294157 6.2824341426 0.0043472475 O 8.0 -3.7593224972 -3.5151553385 0.0086528382 H 1.0 -8.5620369277 3.3016977550 0.0027451995 H 1.0 -8.0901413603 -1.4063653153 0.0070580502 H 1.0 -0.3207841587 4.0815124422 0.0033274331 H 1.0 0.0989060918 -0.6313999834 0.0051270023

      INTERNUCLEAR DISTANCES (ANGS.)
      ------------------------------

            1 C          2 C          3 C          4 C          5 C

1 C 0.0000000 1.4987381 2.4672174 1.4987257 2.4672086 2 C 1.4987381 0.0000000 1.3298600 2.5639111 2.8908586 3 C 2.4672174 1.3298600 0.0000000 2.8908537 2.5697191 4 C 1.4987257 2.5639111 2.8908537 0.0000000 1.3298528 5 C 2.4672086 2.8908586 2.5697191 1.3298528 0.0000000
6 C 2.7770529 2.3761413 1.4494233 2.3761413 1.4494350 7 O 1.1765634 2.3361181 3.5252963 2.3361198 3.5252943
8 O 4.0312640 3.4982567 2.3144630 3.4981970 2.3143837 9 H 2.1994687 1.0754782 2.1098415 3.5196742 3.9633727
10 H 3.4713886 2.1253882 1.0736019 3.9594647 3.5125519
11 H 2.1994228 3.5196466 3.9633480 1.0754599 2.1098303 12 H 3.4713691 3.9594872 3.5125904 2.1253573 1.0736138 

            6 C          7 O          8 O          9 H         10 H

1 C 2.7770529 1.1765634 4.0312640 2.1994687 3.4713886
2 C 2.3761413 2.3361181 3.4982567 1.0754782 2.1253882 3 C 1.4494233 3.5252963 2.3144630 2.1098415 1.0736019 4 C 2.3761413 2.3361198 3.4981970 3.5196742 3.9594647
5 C 1.4494350 3.5252943 2.3143837 3.9633727 3.5125519
6 C 0.0000000 3.9536161 1.2542111 3.3816636 2.1775910 7 O 3.9536161 0.0000000 5.2078272 2.5872574 4.4495663
8 O 1.2542111 5.2078272 0.0000000 4.4127033 2.5490194 9 H 3.3816636 2.5872574 4.4127033 0.0000000 2.5038843 10 H 2.1775910 4.4495663 2.5490194 2.5038843 0.0000000
11 H 3.3816544 2.5872270 4.4126192 4.3805636 5.0335780
12 H 2.1776535 4.4495436 2.5489642 5.0336189 4.3528190 

           11 H         12 H

1 C 2.1994228 3.4713691
2 C 3.5196466 3.9594872
3 C 3.9633480 3.5125904
4 C 1.0754599 2.1253573 5 C 2.1098303 1.0736138 6 C 3.3816544 2.1776535 7 O 2.5872270 4.4495436
8 O 4.4126192 2.5489642 9 H 4.3805636 5.0336189
10 H 5.0335780 4.3528190
11 H 0.0000000 2.5038354 12 H 2.5038354 0.0000000

--------------------------------- Checking the entered coordinates --------------------------------- Coordinates of the reactant [angs]... C 6.0 -2.3691643862 2.1531904084 0.0021908091 C 6.0 -3.5722909207 1.2594888644 0.0021186614 C 6.0 -3.4499057298 -0.0647272368 0.0031868295 C 6.0 -1.0197806370 1.5010077414 0.0021549785 C 6.0 -0.8916139299 0.1773456594 0.0027284963 C 6.0 -2.1075749882 -0.6115142495 0.0035293240 O 8.0 -2.4800047447 3.3245212181 0.0023004645 O 8.0 -1.9893479381 -1.8601402327 0.0045788851 H 1.0 -4.5308351493 1.7471833358 0.0014526971 H 1.0 -4.2811187510 -0.7442165290 0.0037349596 H 1.0 -0.1697516787 2.1598435269 0.0017608019 H 1.0 0.0523388536 -0.3341225064 0.0027130930 Coordinates of the product [angs]... C 6.0 -1.1391622097 4.4122489109 -0.0258767459 C 6.0 -6.2776576548 1.7933943821 -0.0037579579 C 6.0 -4.8501294085 1.8249266986 0.0174628301 C 6.0 -6.7085308355 0.5018655141 -0.0234293706 C 6.0 -4.3371503970 0.5343443867 0.0120575557 C 6.0 -4.3371503970 0.5343443867 0.0120575557 O 8.0 -5.4931298245 -1.5771473714 -0.0269589156 O 8.0 -2.0246691996 3.7435996415 -0.0083163196 H 1.0 -6.8993663090 2.6676639777 -0.0040659935 H 1.0 -3.3046938871 0.2407528807 0.0243801951 H 1.0 -4.2560488822 2.7199636234 0.0348003292 H 1.0 -7.7234257713 0.1497824972 -0.0422067671

----------------------------- Coordinate fitting of initial structures -----------------------------

                     *** COORDINATES OF EACH IMAGES [angstrom] ***
   Total cycle =        0
 Current cycle =        0

Number of images = 15 Number of atoms = 12

image = 1, Energy= 0.0000000000, Grad RMS= 0.000000000000

C 6.0000 NaN NaN NaN C 6.0000 NaN NaN NaN C 6.0000 NaN NaN NaN C 6.0000 NaN NaN NaN C 6.0000 NaN NaN NaN C 6.0000 NaN NaN NaN O 8.0000 NaN NaN NaN O 8.0000 NaN NaN NaN H 1.0000 NaN NaN NaN H 1.0000 NaN NaN NaN H 1.0000 NaN NaN NaN H 1.0000 NaN NaN NaN

image = 2, Energy= NaN, Grad RMS= 0.000000000000

C 6.0000 NaN NaN NaN C 6.0000 NaN NaN NaN C 6.0000 NaN NaN NaN C 6.0000 NaN NaN NaN ...

                              The path is NOT converged
                          =================================

---------------------------------- Coordinate optimizing process ----------------------------------- icycle = 1 Optimizer = QUICKMIN

OPT: QUICKMIN icycle= 1,iimage= 1 OPT: QUICKMIN icycle= 1,iimage= 2 OPT: QUICKMIN icycle= 1,iimage= 3 OPT: QUICKMIN icycle= 1,iimage= 4 OPT: QUICKMIN icycle= 1,iimage= 5 OPT: QUICKMIN icycle= 1,iimage= 6 OPT: QUICKMIN icycle= 1,iimage= 7 OPT: QUICKMIN icycle= 1,iimage= 8 OPT: QUICKMIN icycle= 1,iimage= 9 OPT: QUICKMIN icycle= 1,iimage= 10 OPT: QUICKMIN icycle= 1,iimage= 11 OPT: QUICKMIN icycle= 1,iimage= 12 OPT: QUICKMIN icycle= 1,iimage= 13 OPT: QUICKMIN icycle= 1,iimage= 14 OPT: QUICKMIN icycle= 1,iimage= 15

--------------------------------- Coordinate fitting of structures --------------------------------- Fitting method = ANGULAR Erase the angular momentum between coordinates

Record of coordinate rotation iteration = 101

Iteration Angular Momentum Rotation angles [deg.] (x,y,z) Determinant

1                    NaN   (       NaN       NaN       NaN)                 NaN
2                    NaN   (       NaN       NaN       NaN)                 NaN
3                    NaN   (       NaN       NaN       NaN)                 NaN
4                    NaN   (       NaN       NaN       NaN)                 NaN
5                    NaN   (       NaN       NaN       NaN)                 NaN
6                    NaN   (       NaN       NaN       NaN)                 NaN
7                    NaN   (       NaN       NaN       NaN)                 NaN
8                    NaN   (       NaN       NaN       NaN)                 NaN
9                    NaN   (       NaN       NaN       NaN)                 NaN

10 NaN ( NaN NaN NaN) NaN 11 NaN ( NaN NaN NaN) NaN 12 NaN ( NaN NaN NaN) NaN 13 NaN ( NaN NaN NaN) NaN 14 NaN ( NaN NaN NaN) NaN 15 NaN ( NaN NaN NaN) NaN 16 NaN ( NaN NaN NaN) NaN 17 NaN ( NaN NaN NaN) NaN 18 NaN ( NaN NaN NaN) NaN 19 NaN ( NaN NaN NaN) NaN 20 NaN ( NaN NaN NaN) NaN 21 NaN ( NaN NaN NaN) NaN 22 NaN ( NaN NaN NaN) NaN 23 NaN ( NaN NaN NaN) NaN 24 NaN ( NaN NaN NaN) NaN 25 NaN ( NaN NaN NaN) NaN 26 NaN ( NaN NaN NaN) NaN 27 NaN ( NaN NaN NaN) NaN 28 NaN ( NaN NaN NaN) NaN 29 NaN ( NaN NaN NaN) NaN 30 NaN ( NaN NaN NaN) NaN 31 NaN ( NaN NaN NaN) NaN 32 NaN ( NaN NaN NaN) NaN 33 NaN ( NaN NaN NaN) NaN 34 NaN ( NaN NaN NaN) NaN 35 NaN ( NaN NaN NaN) NaN 36 NaN ( NaN NaN NaN) NaN 37 NaN ( NaN NaN NaN) NaN 38 NaN ( NaN NaN NaN) NaN 39 NaN ( NaN NaN NaN) NaN 40 NaN ( NaN NaN NaN) NaN 41 NaN ( NaN NaN NaN) NaN 42 NaN ( NaN NaN NaN) NaN 43 NaN ( NaN NaN NaN) NaN 44 NaN ( NaN NaN NaN) NaN 45 NaN ( NaN NaN NaN) NaN 46 NaN ( NaN NaN NaN) NaN 47 NaN ( NaN NaN NaN) NaN 48 NaN ( NaN NaN NaN) NaN 49 NaN ( NaN NaN NaN) NaN 50 NaN ( NaN NaN NaN) NaN 51 NaN ( NaN NaN NaN) NaN 52 NaN ( NaN NaN NaN) NaN 53 NaN ( NaN NaN NaN) NaN 54 NaN ( NaN NaN NaN) NaN 55 NaN ( NaN NaN NaN) NaN 56 NaN ( NaN NaN NaN) NaN 57 NaN ( NaN NaN NaN) NaN 58 NaN ( NaN NaN NaN) NaN 59 NaN ( NaN NaN NaN) NaN 60 NaN ( NaN NaN NaN) NaN 61 NaN ( NaN NaN NaN) NaN 62 NaN ( NaN NaN NaN) NaN 63 NaN ( NaN NaN NaN) NaN 64 NaN ( NaN NaN NaN) NaN 65 NaN ( NaN NaN NaN) NaN 66 NaN ( NaN NaN NaN) NaN 67 NaN ( NaN NaN NaN) NaN 68 NaN ( NaN NaN NaN) NaN 69 NaN ( NaN NaN NaN) NaN 70 NaN ( NaN NaN NaN) NaN 71 NaN ( NaN NaN NaN) NaN 72 NaN ( NaN NaN NaN) NaN 73 NaN ( NaN NaN NaN) NaN 74 NaN ( NaN NaN NaN) NaN 75 NaN ( NaN NaN NaN) NaN 76 NaN ( NaN NaN NaN) NaN 77 NaN ( NaN NaN NaN) NaN 78 NaN ( NaN NaN NaN) NaN 79 NaN ( NaN NaN NaN) NaN 80 NaN ( NaN NaN NaN) NaN 81 NaN ( NaN NaN NaN) NaN 82 NaN ( NaN NaN NaN) NaN 83 NaN ( NaN NaN NaN) NaN 84 NaN ( NaN NaN NaN) NaN 85 NaN ( NaN NaN NaN) NaN 86 NaN ( NaN NaN NaN) NaN 87 NaN ( NaN NaN NaN) NaN 88 NaN ( NaN NaN NaN) NaN 89 NaN ( NaN NaN NaN) NaN 90 NaN ( NaN NaN NaN) NaN 91 NaN ( NaN NaN NaN) NaN 92 NaN ( NaN NaN NaN) NaN 93 NaN ( NaN NaN NaN) NaN 94 NaN ( NaN NaN NaN) NaN 95 NaN ( NaN NaN NaN) NaN 96 NaN ( NaN NaN NaN) NaN 97 NaN ( NaN NaN NaN) NaN 98 NaN ( NaN NaN NaN) NaN 99 NaN ( NaN NaN NaN) NaN 100 NaN ( NaN NaN NaN) NaN 101 NaN ( 0.00000 0.00000 0.00000) NaN EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Sun Jul 11 16:58:53 2021 1636029 WORDS OF DYNAMIC MEMORY USED CPU 0: STEP CPU TIME= 0.03 TOTAL CPU TIME= 4.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.9 SECONDS, CPU UTILIZATION IS 76.41% DDI Process 0: error code 911 ddikick.x: application process 0 quit unexpectedly. ddikick.x: Fatal error detected. The error is most likely to be in the application, so check for input errors, disk space, memory needs, application bugs, etc. ddikick.x will now clean up all processes, and exit... DDI Process 1: error code 911 ERROR DDI_Sync: tag 320106 mismatched on rank 1 (106702). DDI Process 2: error code 911 ERROR DDI_Sync: tag 320106 mismatched on rank 2 (106702). DDI Process 3: terminated upon request. DDI Process 4: terminated upon request. DDI Process 5: terminated upon request. ddikick.x: Sending kill signal to DDI processes. ddikick.x: Execution terminated due to error(s). unset echo

Very Best Regards!

shiroksk commented 3 years ago

Did you check the orientation of the reactant and product ?

Do not use MORINT=.true. in your first run.

It is impossible for GAMESS to align the molecule, if the orientation of the reactant

is completely different from that of the product.   Even generally speaking, this is true.

You have to align the product in the similar way for that of the reactant.  For example,

the axes of momentum inertia have same direction in the reactant and product.

In other word, you have to imagine the reaction path and then guess the best

orientation of the reactant and the corresponding product.

The input is $CONTRL SCFTYP=RoHF MAXIT=50 MULT=2 icharg=1 $END $SCF DIRSCF=.TRUE. $END $CONTRL RUNTYP=NEBPATH $END $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=1 DIFFSP=.TRUE. $END $GUESS GUESS=huckel $END $SYSTEM mwords=2000 memddi=500 TIMLIM=525600 $END $NEB MORINT=.TRUE. MAXCYC=100 $END $DATA Reactant... C1 C 6.0 -2.3691643862 2.1531904084 0.0021908091 C 6.0 -3.5722909207 1.2594888644 0.0021186614 C 6.0 -3.4499057298 -0.0647272368 0.0031868295 C 6.0 -1.0197806370 1.5010077414 0.0021549785 C 6.0 -0.8916139299 0.1773456594 0.0027284963 C 6.0 -2.1075749882 -0.6115142495 0.0035293240 O 8.0 -2.4800047447 3.3245212181 0.0023004645 O 8.0 -1.9893479381 -1.8601402327 0.0045788851 H 1.0 -4.5308351493 1.7471833358 0.0014526971 H 1.0 -4.2811187510 -0.7442165290 0.0037349596 H 1.0 -0.1697516787 2.1598435269 0.0017608019 H 1.0 0.0523388536 -0.3341225064 0.0027130930 $end $DATAPD C 6.0 -1.1391622097 4.4122489109 -0.0258767459 C 6.0 -6.2776576548 1.7933943821 -0.0037579579 C 6.0 -4.8501294085 1.8249266986 0.0174628301 C 6.0 -6.7085308355 0.5018655141 -0.0234293706 C 6.0 -4.3371503970 0.5343443867 0.0120575557 C 6.0 -4.3371503970 0.5343443867 0.0120575557 O 8.0 -5.4931298245 -1.5771473714 -0.0269589156 O 8.0 -2.0246691996 3.7435996415 -0.0083163196 H 1.0 -6.8993663090 2.6676639777 -0.0040659935 H 1.0 -3.3046938871 0.2407528807 0.0243801951 H 1.0 -4.2560488822 2.7199636234 0.0348003292 H 1.0 -7.7234257713 0.1497824972 -0.0422067671 $END

The output is BASIS OPTIONS

GBASIS=N31 IGAUSS= 6 POLAR=POPN31 NDFUNC= 1 NFFUNC= 0 DIFFSP= T NPFUNC= 1 DIFFS= F BASNAM= RUN TITLE

Reactant...

THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0

ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 -4.4770715098 4.0689398713 0.0041400289 C 6.0 -6.7506509885 2.3800888383 0.0040036895 C 6.0 -6.5193765128 -0.1223167415 0.0060222345 C 6.0 -1.9271059715 2.8364933367 0.0040723189 C 6.0 -1.6849060143 0.3351347014 0.0051561104 C 6.0 -3.9827392263 -1.1555943691 0.0066694553 O 8.0 -4.6865294157 6.2824341426 0.0043472475 O 8.0 -3.7593224972 -3.5151553385 0.0086528382 H 1.0 -8.5620369277 3.3016977550 0.0027451995 H 1.0 -8.0901413603 -1.4063653153 0.0070580502 H 1.0 -0.3207841587 4.0815124422 0.0033274331 H 1.0 0.0989060918 -0.6313999834 0.0051270023       INTERNUCLEAR DISTANCES (ANGS.)       ------------------------------

            1 C          2 C          3 C          4 C          5 C     1 C 0.0000000 1.4987381 2.4672174 1.4987257 2.4672086 2 C 1.4987381 0.0000000 1.3298600 2.5639111 2.8908586 3 C 2.4672174 1.3298600 0.0000000 2.8908537 2.5697191 4 C 1.4987257 2.5639111 2.8908537 0.0000000 1.3298528 5 C 2.4672086 2.8908586 2.5697191 1.3298528 0.0000000 6 C 2.7770529 2.3761413 1.4494233 2.3761413 1.4494350 7 O 1.1765634 2.3361181 3.5252963 2.3361198 3.5252943 8 O 4.0312640 3.4982567 2.3144630 3.4981970 2.3143837 9 H 2.1994687 1.0754782 2.1098415 3.5196742 3.9633727 10 H 3.4713886 2.1253882 1.0736019 3.9594647 3.5125519 11 H 2.1994228 3.5196466 3.9633480 1.0754599 2.1098303 12 H 3.4713691 3.9594872 3.5125904 2.1253573 1.0736138             6 C          7 O          8 O          9 H         10 H     1 C 2.7770529 1.1765634 4.0312640 2.1994687 3.4713886 2 C 2.3761413 2.3361181 3.4982567 1.0754782 2.1253882 3 C 1.4494233 3.5252963 2.3144630 2.1098415 1.0736019 4 C 2.3761413 2.3361198 3.4981970 3.5196742 3.9594647 5 C 1.4494350 3.5252943 2.3143837 3.9633727 3.5125519 6 C 0.0000000 3.9536161 1.2542111 3.3816636 2.1775910 7 O 3.9536161 0.0000000 5.2078272 2.5872574 4.4495663 8 O 1.2542111 5.2078272 0.0000000 4.4127033 2.5490194 9 H 3.3816636 2.5872574 4.4127033 0.0000000 2.5038843 10 H 2.1775910 4.4495663 2.5490194 2.5038843 0.0000000 11 H 3.3816544 2.5872270 4.4126192 4.3805636 5.0335780 12 H 2.1776535 4.4495436 2.5489642 5.0336189 4.3528190            11 H         12 H     1 C 2.1994228 3.4713691 2 C 3.5196466 3.9594872 3 C 3.9633480 3.5125904 4 C 1.0754599 2.1253573 5 C 2.1098303 1.0736138 6 C 3.3816544 2.1776535 7 O 2.5872270 4.4495436 8 O 4.4126192 2.5489642 9 H 4.3805636 5.0336189 10 H 5.0335780 4.3528190 11 H 0.0000000 2.5038354 12 H 2.5038354 0.0000000 ... LESS THAN 3.000 ATOMIC BASIS SET THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY

SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S)

C   1   S       1          3047.5248800    0.001834737132   1   S       2           457.3695180    0.014037322813   1   S       3           103.9486850    0.068842622264   1   S       4            29.2101553    0.232184443216   1   S       5             9.2866630    0.467941348435   1   S       6             3.1639270    0.362311985337

  2   L       7             7.8682723   -0.119332419775    0.068999066591   2   L       8             1.8812885   -0.160854151696    0.316423960957   2   L       9             0.5442493    1.143456437840    0.744308290898

  3   L      10             0.1687145    1.000000000000    1.000000000000

  4   L      11             0.0438000    1.000000000000    1.000000000000

  5   D      12             0.8000000    1.000000000000 C   6   S      13          3047.5248800    0.001834737132   6   S      14           457.3695180    0.014037322813   6   S      15           103.9486850    0.068842622264   6   S      16            29.2101553    0.232184443216   6   S      17             9.2866630    0.467941348435   6   S      18             3.1639270    0.362311985337

  7   L      19             7.8682723   -0.119332419775    0.068999066591   7   L      20             1.8812885   -0.160854151696    0.316423960957   7   L      21             0.5442493    1.143456437840    0.744308290898

  8   L      22             0.1687145    1.000000000000    1.000000000000

  9   L      23             0.0438000    1.000000000000    1.000000000000

10   D      24             0.8000000    1.000000000000 C 11   S      25          3047.5248800    0.001834737132 11   S      26           457.3695180    0.014037322813 11   S      27           103.9486850    0.068842622264 11   S      28            29.2101553    0.232184443216 11   S      29             9.2866630    0.467941348435 11   S      30             3.1639270    0.362311985337

12   L      31             7.8682723   -0.119332419775    0.068999066591 12   L      32             1.8812885   -0.160854151696    0.316423960957 12   L      33             0.5442493    1.143456437840    0.744308290898

13   L      34             0.1687145    1.000000000000    1.000000000000

14   L      35             0.0438000    1.000000000000    1.000000000000

15   D      36             0.8000000    1.000000000000 C 16   S      37          3047.5248800    0.001834737132 16   S      38           457.3695180    0.014037322813 16   S      39           103.9486850    0.068842622264 16   S      40            29.2101553    0.232184443216 16   S      41             9.2866630    0.467941348435 16   S      42             3.1639270    0.362311985337

17   L      43             7.8682723   -0.119332419775    0.068999066591 17   L      44             1.8812885   -0.160854151696    0.316423960957 17   L      45             0.5442493    1.143456437840    0.744308290898

18   L      46             0.1687145    1.000000000000    1.000000000000

19   L      47             0.0438000    1.000000000000    1.000000000000

20   D      48             0.8000000    1.000000000000 C 21   S      49          3047.5248800    0.001834737132 21   S      50           457.3695180    0.014037322813 21   S      51           103.9486850    0.068842622264 21   S      52            29.2101553    0.232184443216 21   S      53             9.2866630    0.467941348435 21   S      54             3.1639270    0.362311985337

22   L      55             7.8682723   -0.119332419775    0.068999066591 22   L      56             1.8812885   -0.160854151696    0.316423960957 22   L      57             0.5442493    1.143456437840    0.744308290898

23   L      58             0.1687145    1.000000000000    1.000000000000

24   L      59             0.0438000    1.000000000000    1.000000000000

25   D      60             0.8000000    1.000000000000 C 26   S      61          3047.5248800    0.001834737132 26   S      62           457.3695180    0.014037322813 26   S      63           103.9486850    0.068842622264 26   S      64            29.2101553    0.232184443216 26   S      65             9.2866630    0.467941348435 26   S      66             3.1639270    0.362311985337

27   L      67             7.8682723   -0.119332419775    0.068999066591 27   L      68             1.8812885   -0.160854151696    0.316423960957 27   L      69             0.5442493    1.143456437840    0.744308290898

28   L      70             0.1687145    1.000000000000    1.000000000000

29   L      71             0.0438000    1.000000000000    1.000000000000

30   D      72             0.8000000    1.000000000000 O 31   S      73          5484.6716600    0.001831074430 31   S      74           825.2349460    0.013950172200 31   S      75           188.0469580    0.068445078098 31   S      76            52.9645000    0.232714335992 31   S      77            16.8975704    0.470192897984 31   S      78             5.7996353    0.358520852987

32   L      79            15.5396162   -0.110777549525    0.070874268231 32   L      80             3.5999336   -0.148026262701    0.339752839147 32   L      81             1.0137618    1.130767015354    0.727158577316

33   L      82             0.2700058    1.000000000000    1.000000000000

34   L      83             0.0845000    1.000000000000    1.000000000000

35   D      84             0.8000000    1.000000000000 O 36   S      85          5484.6716600    0.001831074430 36   S      86           825.2349460    0.013950172200 36   S      87           188.0469580    0.068445078098 36   S      88            52.9645000    0.232714335992 36   S      89            16.8975704    0.470192897984 36   S      90             5.7996353    0.358520852987

37   L      91            15.5396162   -0.110777549525    0.070874268231 37   L      92             3.5999336   -0.148026262701    0.339752839147 37   L      93             1.0137618    1.130767015354    0.727158577316

38   L      94             0.2700058    1.000000000000    1.000000000000

39   L      95             0.0845000    1.000000000000    1.000000000000

40   D      96             0.8000000    1.000000000000 H 41   S      97            18.7311370    0.033494604338 41   S      98             2.8253944    0.234726953484 41   S      99             0.6401217    0.813757326146

42   S     100             0.1612778    1.000000000000

43   P     101             1.1000000    1.000000000000 H 44   S     102            18.7311370    0.033494604338 44   S     103             2.8253944    0.234726953484 44   S     104             0.6401217    0.813757326146

45   S     105             0.1612778    1.000000000000

46   P     106             1.1000000    1.000000000000 H 47   S     107            18.7311370    0.033494604338 47   S     108             2.8253944    0.234726953484 47   S     109             0.6401217    0.813757326146

48   S     110             0.1612778    1.000000000000

49   P     111             1.1000000    1.000000000000 H 50   S     112            18.7311370    0.033494604338 50   S     113             2.8253944    0.234726953484 50   S     114             0.6401217    0.813757326146

51   S     115             0.1612778    1.000000000000

52   P     116             1.1000000    1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 52 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 172 NUMBER OF ELECTRONS = 55 CHARGE OF MOLECULE = 1 SPIN MULTIPLICITY = 2 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 28 NUMBER OF OCCUPIED ORBITALS (BETA ) = 27 TOTAL NUMBER OF ATOMS = 12 THE NUCLEAR REPULSION ENERGY IS 325.8537064206 $CONTRL OPTIONS

SCFTYP=ROHF RUNTYP=NEBPATH EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 2 ICHARG= 1 NZVAR = 0 COORD =UNIQUE PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 MAXIT = 50 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS

REPLICATED MEMORY= 2000000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 500 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 3 PROCESSORS IS 166666666 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 2166666666 WORDS.MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT SOSCF IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 172 2 1

INTEGRAL TRANSFORMATION OPTIONS

NWORD  =            0 CUTOFF = 1.0E-09     MPTRAN =       0 DIRTRF =       T     AOINTS =DUP    

      ----------------------       INTEGRAL INPUT OPTIONS       ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T

THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1

DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 172

..... DONE SETTING UP THE RUN ..... CPU 0: STEP CPU TIME= 0.59 TOTAL CPU TIME= 0.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 98.33%       ---------------------------------------       Nudged Elastic Band / String Pathfinder       ---------------------------------------                                     Version 3       implemented in March 2019        by Nozomi Sawada, Mamoru Haruta, Toshio Asada, and Shiro Koseki,       Osaka Prefecture University, Japan.       Reference: Chem Phys Lett in progress.

$NEB OPTIONS

Parallel computation (GOPARR) = T Output log level (1=minimum,9=maximum) (NPRINT) = 1 Number of images (IMAGES) = 15 Maximum cycle number (MAXCYC) = 100 Method of path optimizing (METHOD) = NEB Tangent vector definition (TANGNT) = ORIGINAL Unit for coordinates (UNTCRD) = ANGS Unit for constants (UNTCNT) = ANGS Generate initial guess MOs at first (INIGSS) = F Generate initial guess MOs every time (EVRGSS) = F Restart option (RESTRT) = F Number of the cycles (ISTART) = 0 Caution for molecular orientation (MORINT) = T Caution for molecular symmetry (MOLSYM) = F Via-point structure (VIAPNT) = F Transition-state search (TSLOCT) = F Optimizer (OPTMZR) = QUICKMIN Interpolation method for making images (INTERP) = IDPP Coordinate fitting between images (FITTNG) = ANGULAR First end image condition (FSTEND) = FIXED Last end image condition (LSTEND) = FIXED Delta r for Climbing-end (DELTAR) = 0.00000 [angs] = 0.00000 [bohr] Dist change cycletime for climbing-end (SWCYCL) = 1 Distance multiplier for optimizer (DELTAT) = 0.01000 [angs/sqrt(kcal/mol)] = 0.47338 [bohr/sqrt(hartree)] Spring force constant (SPFORC) = 500.00000 [kcal/mol/(angs^2)] = 0.22313 [hartree/(bohr^2)] Tolerance for geometrical optimization (OPTTOL) = 5.00000 [kcal/mol/angs] = 0.00422 [hartree/bohr] Tolerance MAX geometrical optimization (OPMTOL) = 10.00000 [kcal/mol/angs] = 0.00843 [hartree/bohr] Tolerance for coordination displacement(CRDTOL) = 0.01000 [angs] = 0.01890 [bohr] Tolerance MAX coordination displacement(CRMTOL) = 0.10000 [angs] = 0.18897 [bohr] Coordinate fitting for initial path (INIFIT) = RMS IDPP interpolation optimize method (IPMETH) = STRING IDPP interpolation NEB/STR MAXCYC (IPMXCY) = 3000 IDPP interpolation NEB/STR DELTAT (IPDLTT) = 0.10000 IDPP interpolation NEB SPFORC (IPSPFC) = 0.01000 IDPP interpolation NEB/STR OPTTOL (IPOPTL) = 0.01000

--------------------------------- Checking the entered coordinates --------------------------------- Coordinates of the reactant [angs]... C 6.0 -2.3691643862 2.1531904084 0.0021908091 C 6.0 -3.5722909207 1.2594888644 0.0021186614 C 6.0 -3.4499057298 -0.0647272368 0.0031868295 C 6.0 -1.0197806370 1.5010077414 0.0021549785 C 6.0 -0.8916139299 0.1773456594 0.0027284963 C 6.0 -2.1075749882 -0.6115142495 0.0035293240 O 8.0 -2.4800047447 3.3245212181 0.0023004645 O 8.0 -1.9893479381 -1.8601402327 0.0045788851 H 1.0 -4.5308351493 1.7471833358 0.0014526971 H 1.0 -4.2811187510 -0.7442165290 0.0037349596 H 1.0 -0.1697516787 2.1598435269 0.0017608019 H 1.0 0.0523388536 -0.3341225064 0.0027130930 Coordinates of the product [angs]... C 6.0 -1.1391622097 4.4122489109 -0.0258767459 C 6.0 -6.2776576548 1.7933943821 -0.0037579579 C 6.0 -4.8501294085 1.8249266986 0.0174628301 C 6.0 -6.7085308355 0.5018655141 -0.0234293706 C 6.0 -4.3371503970 0.5343443867 0.0120575557 C 6.0 -4.3371503970 0.5343443867 0.0120575557 O 8.0 -5.4931298245 -1.5771473714 -0.0269589156 O 8.0 -2.0246691996 3.7435996415 -0.0083163196 H 1.0 -6.8993663090 2.6676639777 -0.0040659935 H 1.0 -3.3046938871 0.2407528807 0.0243801951 H 1.0 -4.2560488822 2.7199636234 0.0348003292 H 1.0 -7.7234257713 0.1497824972 -0.0422067671 Examine atom order of the reactant and product... The atom orders are fine... ----------------------------- Coordinate fitting of initial structures ----------------------------- Coordinate fitting of product image Images are superimposed by translating and rotating the structure. Finished coordinate fitting process... Interpolation of images... Linear interpolation has processed. IDPP interpolation of images... IDPP cycle has reached to max. IDPP path seemed not to be converged. Check the structure and make sure there are no problems. Try changing parameter : INIFIT,IPMETH,IPMXCY,IPDLTT,IPSPFC,IPOPTL and re-submit your job. IDPP interpolation has processed. INTERPOLATED IMAGES                      COORDINATES OF EACH IMAGES [angstrom]    Total cycle =        0 Current cycle =        0 Number of images = 15 Number of atoms = 12

image = 1, Energy= 0.0000000000, Grad RMS= 0.000000000000

C 6.0000 NaN NaN NaN C 6.0000 NaN NaN NaN C 6.0000 NaN NaN NaN C 6.0000 NaN NaN NaN C 6.0000 NaN NaN NaN C 6.0000 NaN NaN NaN O 8.0000 NaN NaN NaN O 8.0000 NaN NaN NaN H 1.0000 NaN NaN NaN H 1.0000 NaN NaN NaN H 1.0000 NaN NaN NaN H 1.0000 NaN NaN NaN

image = 2, Energy= NaN, Grad RMS= 0.000000000000

C 6.0000 NaN NaN NaN C 6.0000 NaN NaN NaN C 6.0000 NaN NaN NaN C 6.0000 NaN NaN NaN ...

The path is NOT converged

---------------------------------- Coordinate optimizing process ----------------------------------- icycle = 1 Optimizer = QUICKMIN

OPT: QUICKMIN icycle= 1,iimage= 1 OPT: QUICKMIN icycle= 1,iimage= 2 OPT: QUICKMIN icycle= 1,iimage= 3 OPT: QUICKMIN icycle= 1,iimage= 4 OPT: QUICKMIN icycle= 1,iimage= 5 OPT: QUICKMIN icycle= 1,iimage= 6 OPT: QUICKMIN icycle= 1,iimage= 7 OPT: QUICKMIN icycle= 1,iimage= 8 OPT: QUICKMIN icycle= 1,iimage= 9 OPT: QUICKMIN icycle= 1,iimage= 10 OPT: QUICKMIN icycle= 1,iimage= 11 OPT: QUICKMIN icycle= 1,iimage= 12 OPT: QUICKMIN icycle= 1,iimage= 13 OPT: QUICKMIN icycle= 1,iimage= 14 OPT: QUICKMIN icycle= 1,iimage= 15

--------------------------------- Coordinate fitting of structures --------------------------------- Fitting method = ANGULAR Erase the angular momentum between coordinates Coordinate fitting of #Image= 2 Failed to converge... Record of coordinate rotation iteration = 101

Iteration Angular Momentum Rotation angles [deg.] (x,y,z) Determinant

1 NaN ( NaN NaN NaN) NaN 2 NaN ( NaN NaN NaN) NaN 3 NaN ( NaN NaN NaN) NaN 4 NaN ( NaN NaN NaN) NaN 5 NaN ( NaN NaN NaN) NaN 6 NaN ( NaN NaN NaN) NaN 7 NaN ( NaN NaN NaN) NaN 8 NaN ( NaN NaN NaN) NaN 9 NaN ( NaN NaN NaN) NaN 10 NaN ( NaN NaN NaN) NaN 11 NaN ( NaN NaN NaN) NaN 12 NaN ( NaN NaN NaN) NaN 13 NaN ( NaN NaN NaN) NaN 14 NaN ( NaN NaN NaN) NaN 15 NaN ( NaN NaN NaN) NaN 16 NaN ( NaN NaN NaN) NaN 17 NaN ( NaN NaN NaN) NaN 18 NaN ( NaN NaN NaN) NaN 19 NaN ( NaN NaN NaN) NaN 20 NaN ( NaN NaN NaN) NaN 21 NaN ( NaN NaN NaN) NaN 22 NaN ( NaN NaN NaN) NaN 23 NaN ( NaN NaN NaN) NaN 24 NaN ( NaN NaN NaN) NaN 25 NaN ( NaN NaN NaN) NaN 26 NaN ( NaN NaN NaN) NaN 27 NaN ( NaN NaN NaN) NaN 28 NaN ( NaN NaN NaN) NaN 29 NaN ( NaN NaN NaN) NaN 30 NaN ( NaN NaN NaN) NaN 31 NaN ( NaN NaN NaN) NaN 32 NaN ( NaN NaN NaN) NaN 33 NaN ( NaN NaN NaN) NaN 34 NaN ( NaN NaN NaN) NaN 35 NaN ( NaN NaN NaN) NaN 36 NaN ( NaN NaN NaN) NaN 37 NaN ( NaN NaN NaN) NaN 38 NaN ( NaN NaN NaN) NaN 39 NaN ( NaN NaN NaN) NaN 40 NaN ( NaN NaN NaN) NaN 41 NaN ( NaN NaN NaN) NaN 42 NaN ( NaN NaN NaN) NaN 43 NaN ( NaN NaN NaN) NaN 44 NaN ( NaN NaN NaN) NaN 45 NaN ( NaN NaN NaN) NaN 46 NaN ( NaN NaN NaN) NaN 47 NaN ( NaN NaN NaN) NaN 48 NaN ( NaN NaN NaN) NaN 49 NaN ( NaN NaN NaN) NaN 50 NaN ( NaN NaN NaN) NaN 51 NaN ( NaN NaN NaN) NaN 52 NaN ( NaN NaN NaN) NaN 53 NaN ( NaN NaN NaN) NaN 54 NaN ( NaN NaN NaN) NaN 55 NaN ( NaN NaN NaN) NaN 56 NaN ( NaN NaN NaN) NaN 57 NaN ( NaN NaN NaN) NaN 58 NaN ( NaN NaN NaN) NaN 59 NaN ( NaN NaN NaN) NaN 60 NaN ( NaN NaN NaN) NaN 61 NaN ( NaN NaN NaN) NaN 62 NaN ( NaN NaN NaN) NaN 63 NaN ( NaN NaN NaN) NaN 64 NaN ( NaN NaN NaN) NaN 65 NaN ( NaN NaN NaN) NaN 66 NaN ( NaN NaN NaN) NaN 67 NaN ( NaN NaN NaN) NaN 68 NaN ( NaN NaN NaN) NaN 69 NaN ( NaN NaN NaN) NaN 70 NaN ( NaN NaN NaN) NaN 71 NaN ( NaN NaN NaN) NaN 72 NaN ( NaN NaN NaN) NaN 73 NaN ( NaN NaN NaN) NaN 74 NaN ( NaN NaN NaN) NaN 75 NaN ( NaN NaN NaN) NaN 76 NaN ( NaN NaN NaN) NaN 77 NaN ( NaN NaN NaN) NaN 78 NaN ( NaN NaN NaN) NaN 79 NaN ( NaN NaN NaN) NaN 80 NaN ( NaN NaN NaN) NaN 81 NaN ( NaN NaN NaN) NaN 82 NaN ( NaN NaN NaN) NaN 83 NaN ( NaN NaN NaN) NaN 84 NaN ( NaN NaN NaN) NaN 85 NaN ( NaN NaN NaN) NaN 86 NaN ( NaN NaN NaN) NaN 87 NaN ( NaN NaN NaN) NaN 88 NaN ( NaN NaN NaN) NaN 89 NaN ( NaN NaN NaN) NaN 90 NaN ( NaN NaN NaN) NaN 91 NaN ( NaN NaN NaN) NaN 92 NaN ( NaN NaN NaN) NaN 93 NaN ( NaN NaN NaN) NaN 94 NaN ( NaN NaN NaN) NaN 95 NaN ( NaN NaN NaN) NaN 96 NaN ( NaN NaN NaN) NaN 97 NaN ( NaN NaN NaN) NaN 98 NaN ( NaN NaN NaN) NaN 99 NaN ( NaN NaN NaN) NaN 100 NaN ( NaN NaN NaN) NaN 101 NaN ( 0.00000 0.00000 0.00000) NaN EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Sun Jul 11 16:58:53 2021 1636029 WORDS OF DYNAMIC MEMORY USED CPU 0: STEP CPU TIME= 0.03 TOTAL CPU TIME= 4.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.9 SECONDS, CPU UTILIZATION IS 76.41% DDI Process 0: error code 911 ddikick.x: application process 0 quit unexpectedly. ddikick.x: Fatal error detected. The error is most likely to be in the application, so check for input errors, disk space, memory needs, application bugs, etc. ddikick.x will now clean up all processes, and exit... DDI Process 1: error code 911 ERROR DDI_Sync: tag 320106 mismatched on rank 1 (106702). DDI Process 2: error code 911 ERROR DDI_Sync: tag 320106 mismatched on rank 2 (106702). DDI Process 3: terminated upon request. DDI Process 4: terminated upon request. DDI Process 5: terminated upon request. ddikick.x: Sending kill signal to DDI processes. ddikick.x: Execution terminated due to error(s). unset echo

Very Best Regards! TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. PARALL= T BALTYP= DLB KDIAG= 0 COREFL= F MXSEQ2= 300 MXSEQ3= 150 mem10= 0 mem22= 0

Using Gaussians for PCM contribution to MEP, params: 0.10000E+01 0.10000E-07       ----------------       PROPERTIES INPUT       ---------------- — You are receiving this because you were mentioned. Reply to this email directly, view it on GitHub, or unsubscribe.

xiongyan21 commented 3 years ago

Thanks very much for your time and advice. I will try.

Very Best Regards!

xiongyan21 commented 3 years ago

Dear Dr. Shiroksk I have used MacMolPlot to orient the reactant and product molecules, but got the following mistake. Does it mean ROHF is not allowed here?

... --------------------------------- Checking the entered coordinates --------------------------------- Coordinates of the reactant [angs]... C 6.0 1.4258700000 0.0000200000 0.0000300000 C 6.0 0.6495000000 -1.2819600000 0.0005600000 C 6.0 -0.6803600000 -1.2848800000 0.0001100000 C 6.0 0.6494500000 1.2819500000 0.0003200000 C 6.0 -0.6804000000 1.2848400000 0.0003600000 C 6.0 -1.3511800000 -0.0000400000 -0.0000300000 O 8.0 2.6024300000 0.0000300000 -0.0006200000 O 8.0 -2.6054000000 0.0000200000 -0.0005000000 H 1.0 1.2253300000 -2.1902900000 0.0010400000 H 1.0 -1.2785100000 -2.1764100000 -0.0000900000 H 1.0 1.2252700000 2.1902700000 0.0003700000 H 1.0 -1.2785300000 2.1764000000 0.0005700000 Coordinates of the product [angs]... C 6.0 4.5603400000 0.3285200000 0.0182300000 C 6.0 0.1275200000 -0.5745900000 -0.0246700000 C 6.0 -0.8798200000 -1.5865000000 -0.0004200000 C 6.0 -2.1122400000 -1.0077500000 0.0163500000 C 6.0 -0.4532800000 0.6869400000 -0.0242400000 C 6.0 -1.9454800000 0.4898000000 0.0026100000 O 8.0 3.4654700000 0.1483500000 0.0006200000 O 8.0 -2.7795500000 1.3061600000 0.0110300000 H 1.0 -0.6754800000 -2.6396400000 0.0038600000 H 1.0 -3.0671300000 -1.4998000000 0.0363100000 H 1.0 1.1853700000 -0.7617000000 -0.0406500000 H 1.0 0.0461500000 1.6370100000 -0.0397000000

----------------------------- Coordinate fitting of initial structures -----------------------------

Input:

INPUT CARD> $CONTRL SCFTYP=RoHF MAXIT=50 MULT=2 icharg=1 $END
INPUT CARD> $CONTRL RUNTYP=NEBPATH $END
INPUT CARD> $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=1 DIFFSP=.TRUE. $END
INPUT CARD> $GUESS GUESS=huckel $END
INPUT CARD> $SYSTEM mwords=1800 memddi=500 $END
INPUT CARD> $NEB MORINT=.TRUE. MAXCYC=100 $END
INPUT CARD> $DATA
INPUT CARD>Title
INPUT CARD>C1
INPUT CARD>C 6.0 1.42587 0.00002 0.00003
INPUT CARD>C 6.0 0.64950 -1.28196 0.00056
INPUT CARD>C 6.0 -0.68036 -1.28488 0.00011
INPUT CARD>C 6.0 0.64945 1.28195 0.00032
INPUT CARD>C 6.0 -0.68040 1.28484 0.00036
INPUT CARD>C 6.0 -1.35118 -0.00004 -0.00003
INPUT CARD>O 8.0 2.60243 0.00003 -0.00062
INPUT CARD>O 8.0 -2.60540 0.00002 -0.00050
INPUT CARD>H 1.0 1.22533 -2.19029 0.00104
INPUT CARD>H 1.0 -1.27851 -2.17641 -0.00009
INPUT CARD>H 1.0 1.22527 2.19027 0.00037
INPUT CARD>H 1.0 -1.27853 2.17640 0.00057
INPUT CARD> $END
INPUT CARD> $DATAPD
INPUT CARD>C 6.0 4.56034 0.32852 0.01823
INPUT CARD>C 6.0 0.12752 -0.57459 -0.02467
INPUT CARD>C 6.0 -0.87982 -1.58650 -0.00042
INPUT CARD>C 6.0 -2.11224 -1.00775 0.01635
INPUT CARD>C 6.0 -0.45328 0.68694 -0.02424
INPUT CARD>C 6.0 -1.94548 0.48980 0.00261
INPUT CARD>O 8.0 3.46547 0.14835 0.00062
INPUT CARD>O 8.0 -2.77955 1.30616 0.01103
INPUT CARD>H 1.0 -0.67548 -2.63964 0.00386
INPUT CARD>H 1.0 -3.06713 -1.49980 0.03631
INPUT CARD>H 1.0 1.18537 -0.76170 -0.04065
INPUT CARD>H 1.0 0.04615 1.63701 -0.03970
INPUT CARD> $end

Very Best Regards!

shiroksk commented 3 years ago

No, your reaction path is apparently wrong. Don't use MORINT=.true. in your first run. You have to check your reaction path first. The atom correspondence between the reactant and product is wrong.

From: xiongyan21 @.***> Sent: Wednesday, September 22, 2021 11:04:11 AM To: gms-bbg/gamess-issues Cc: 小関 史朗; Mention Subject: Re: [gms-bbg/gamess-issues] Are mutiple spin states and ROHF allowed in NEB search? (#54)

Dear Dr. Shiroksk I have used MacMolPlot to orient the reactant and product molecules, but get the following mistake. Does it mean ROHF is not allowed here?

... --------------------------------- Checking the entered coordinates --------------------------------- Coordinates of the reactant [angs]... C 6.0 1.4258700000 0.0000200000 0.0000300000 C 6.0 0.6495000000 -1.2819600000 0.0005600000 C 6.0 -0.6803600000 -1.2848800000 0.0001100000 C 6.0 0.6494500000 1.2819500000 0.0003200000 C 6.0 -0.6804000000 1.2848400000 0.0003600000 C 6.0 -1.3511800000 -0.0000400000 -0.0000300000 O 8.0 2.6024300000 0.0000300000 -0.0006200000 O 8.0 -2.6054000000 0.0000200000 -0.0005000000 H 1.0 1.2253300000 -2.1902900000 0.0010400000 H 1.0 -1.2785100000 -2.1764100000 -0.0000900000 H 1.0 1.2252700000 2.1902700000 0.0003700000 H 1.0 -1.2785300000 2.1764000000 0.0005700000 Coordinates of the product [angs]... C 6.0 4.5603400000 0.3285200000 0.0182300000 C 6.0 0.1275200000 -0.5745900000 -0.0246700000 C 6.0 -0.8798200000 -1.5865000000 -0.0004200000 C 6.0 -2.1122400000 -1.0077500000 0.0163500000 C 6.0 -0.4532800000 0.6869400000 -0.0242400000 C 6.0 -1.9454800000 0.4898000000 0.0026100000 O 8.0 3.4654700000 0.1483500000 0.0006200000 O 8.0 -2.7795500000 1.3061600000 0.0110300000 H 1.0 -0.6754800000 -2.6396400000 0.0038600000 H 1.0 -3.0671300000 -1.4998000000 0.0363100000 H 1.0 1.1853700000 -0.7617000000 -0.0406500000 H 1.0 0.0461500000 1.6370100000 -0.0397000000

----------------------------- Coordinate fitting of initial structures -----------------------------

Input:

INPUT CARD> $CONTRL SCFTYP=RoHF MAXIT=50 MULT=2 icharg=1 $END INPUT CARD> $CONTRL RUNTYP=NEBPATH $END INPUT CARD> $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=1 DIFFSP=.TRUE. $END INPUT CARD> $GUESS GUESS=huckel $END INPUT CARD> $SYSTEM mwords=1800 memddi=500 $END INPUT CARD> $NEB MORINT=.TRUE. MAXCYC=100 $END INPUT CARD> $DATA INPUT CARD>Title INPUT CARD>C1 INPUT CARD>C 6.0 1.42587 0.00002 0.00003 INPUT CARD>C 6.0 0.64950 -1.28196 0.00056 INPUT CARD>C 6.0 -0.68036 -1.28488 0.00011 INPUT CARD>C 6.0 0.64945 1.28195 0.00032 INPUT CARD>C 6.0 -0.68040 1.28484 0.00036 INPUT CARD>C 6.0 -1.35118 -0.00004 -0.00003 INPUT CARD>O 8.0 2.60243 0.00003 -0.00062 INPUT CARD>O 8.0 -2.60540 0.00002 -0.00050 INPUT CARD>H 1.0 1.22533 -2.19029 0.00104 INPUT CARD>H 1.0 -1.27851 -2.17641 -0.00009 INPUT CARD>H 1.0 1.22527 2.19027 0.00037 INPUT CARD>H 1.0 -1.27853 2.17640 0.00057 INPUT CARD> $END INPUT CARD> $DATAPD INPUT CARD>C 6.0 4.56034 0.32852 0.01823 INPUT CARD>C 6.0 0.12752 -0.57459 -0.02467 INPUT CARD>C 6.0 -0.87982 -1.58650 -0.00042 INPUT CARD>C 6.0 -2.11224 -1.00775 0.01635 INPUT CARD>C 6.0 -0.45328 0.68694 -0.02424 INPUT CARD>C 6.0 -1.94548 0.48980 0.00261 INPUT CARD>O 8.0 3.46547 0.14835 0.00062 INPUT CARD>O 8.0 -2.77955 1.30616 0.01103 INPUT CARD>H 1.0 -0.67548 -2.63964 0.00386 INPUT CARD>H 1.0 -3.06713 -1.49980 0.03631 INPUT CARD>H 1.0 1.18537 -0.76170 -0.04065 INPUT CARD>H 1.0 0.04615 1.63701 -0.03970 INPUT CARD> $end

Very Best Regards!

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xiongyan21 commented 3 years ago

Dear Dr. Shiroksk

Thanks a lot for your time and suggestions.

This is a little hard for me to figure out the reaction path for mass spectra.

Now I am calculating DFT Raman for a pesticide, compared with DFTB results. and when it is finished, I will retry.

Very Best Regards!

xiongyan21 commented 3 years ago

Dear Dr. Shiroksk

Could you give me some advices on this reaction path?

Very Best Regards!

shiroksk commented 3 years ago

Can you receive a big-size file ? I will send you a file of 6MB in a separate mail.

From: xiongyan21 @.***> Sent: Wednesday, September 22, 2021 1:05:54 PM To: gms-bbg/gamess-issues Cc: 小関 史朗; Mention Subject: Re: [gms-bbg/gamess-issues] Are mutiple spin states and ROHF allowed in NEB search? (#54)

Dear Dr. Shiroksk

Could you give me some advices on this reaction path?

Very Best Regards!

? You are receiving this because you were mentioned. Reply to this email directly, view it on GitHubhttps://github.com/gms-bbg/gamess-issues/issues/54#issuecomment-924564846, or unsubscribehttps://github.com/notifications/unsubscribe-auth/AL26KZ7A67JGEWYQCIQ26T3UDFI2FANCNFSM5AGK2FWQ. Triage notifications on the go with GitHub Mobile for iOShttps://apps.apple.com/app/apple-store/id1477376905?ct=notification-email&mt=8&pt=524675 or Androidhttps://play.google.com/store/apps/details?id=com.github.android&referrer=utm_campaign%3Dnotification-email%26utm_medium%3Demail%26utm_source%3Dgithub.

shiroksk commented 3 years ago

It is a file of 60MB...

From: 小関 史朗 Sent: Wednesday, September 22, 2021 1:12:26 PM To: gms-bbg/gamess-issues; gms-bbg/gamess-issues Cc: Mention Subject: Re: [gms-bbg/gamess-issues] Are mutiple spin states and ROHF allowed in NEB search? (#54)

Can you receive a big-size file ? I will send you a file of 6MB in a separate mail.

From: xiongyan21 @.***> Sent: Wednesday, September 22, 2021 1:05:54 PM To: gms-bbg/gamess-issues Cc: 小関 史朗; Mention Subject: Re: [gms-bbg/gamess-issues] Are mutiple spin states and ROHF allowed in NEB search? (#54)

Dear Dr. Shiroksk

Could you give me some advices on this reaction path?

Very Best Regards!

? You are receiving this because you were mentioned. Reply to this email directly, view it on GitHubhttps://github.com/gms-bbg/gamess-issues/issues/54#issuecomment-924564846, or unsubscribehttps://github.com/notifications/unsubscribe-auth/AL26KZ7A67JGEWYQCIQ26T3UDFI2FANCNFSM5AGK2FWQ. Triage notifications on the go with GitHub Mobile for iOShttps://apps.apple.com/app/apple-store/id1477376905?ct=notification-email&mt=8&pt=524675 or Androidhttps://play.google.com/store/apps/details?id=com.github.android&referrer=utm_campaign%3Dnotification-email%26utm_medium%3Demail%26utm_source%3Dgithub.

xiongyan21 commented 3 years ago

Dear Dr. Shiroksk

Sure, in the case of my email.

Bigger files also should have no problems.

Very Best Regards!

xiongyan21 commented 3 years ago

Dear Dr. Shiroksk

I havn't received it, yet. Where is it?

Very Best Regards!

shiroksk commented 3 years ago

The file is too large, so I failed to send it to you. Anyway, you have to illustrate each image along your reaction path. Then, you can understand what you are doing wrong. You can use Chemcraft or Chem3D softwares, as well as any softwares...

From: xiongyan21 @.***> Sent: Wednesday, September 22, 2021 1:42:23 PM To: gms-bbg/gamess-issues Cc: 小関 史朗; Mention Subject: Re: [gms-bbg/gamess-issues] Are mutiple spin states and ROHF allowed in NEB search? (#54)

Dear Dr. Shiroksk

I havn't received it, yet. Where is it?

Very Best Regards!

? You are receiving this because you were mentioned. Reply to this email directly, view it on GitHubhttps://github.com/gms-bbg/gamess-issues/issues/54#issuecomment-924578621, or unsubscribehttps://github.com/notifications/unsubscribe-auth/AL26KZ7GJTQ2KDQNXMP5GALUDFNC7ANCNFSM5AGK2FWQ. Triage notifications on the go with GitHub Mobile for iOShttps://apps.apple.com/app/apple-store/id1477376905?ct=notification-email&mt=8&pt=524675 or Androidhttps://play.google.com/store/apps/details?id=com.github.android&referrer=utm_campaign%3Dnotification-email%26utm_medium%3Demail%26utm_source%3Dgithub.

shiroksk commented 3 years ago

Here is the AVI compressed file...

From: 小関 史朗 Sent: Wednesday, September 22, 2021 1:52:38 PM To: gms-bbg/gamess-issues Subject: Re: [gms-bbg/gamess-issues] Are mutiple spin states and ROHF allowed in NEB search? (#54)

The file is too large, so I failed to send it to you. Anyway, you have to illustrate each image along your reaction path. Then, you can understand what you are doing wrong. You can use Chemcraft or Chem3D softwares, as well as any softwares...

From: xiongyan21 @.***> Sent: Wednesday, September 22, 2021 1:42:23 PM To: gms-bbg/gamess-issues Cc: 小関 史朗; Mention Subject: Re: [gms-bbg/gamess-issues] Are mutiple spin states and ROHF allowed in NEB search? (#54)

Dear Dr. Shiroksk

I havn't received it, yet. Where is it?

Very Best Regards!

? You are receiving this because you were mentioned. Reply to this email directly, view it on GitHubhttps://github.com/gms-bbg/gamess-issues/issues/54#issuecomment-924578621, or unsubscribehttps://github.com/notifications/unsubscribe-auth/AL26KZ7GJTQ2KDQNXMP5GALUDFNC7ANCNFSM5AGK2FWQ. Triage notifications on the go with GitHub Mobile for iOShttps://apps.apple.com/app/apple-store/id1477376905?ct=notification-email&mt=8&pt=524675 or Androidhttps://play.google.com/store/apps/details?id=com.github.android&referrer=utm_campaign%3Dnotification-email%26utm_medium%3Demail%26utm_source%3Dgithub.

xiongyan21 commented 3 years ago

Dear Dr. Shiroksk

Thanks anyway.

The difficulty here is the calculation fails at the very beginning, without any images.

Very Best Regards!

xiongyan21 commented 3 years ago

Dear Dr. Shiroksk

I haven't found any files attached. Where is it?

Can a product and a reactant have different control inputs because of the different spins, etc.?

Very Best Regards!

shiroksk commented 3 years ago

You have images in “.trj files.

送信元: xiongyan21 @.> Reply-To: gms-bbg/gamess-issues @.> 日付: 2021年9月22日 水曜日 13:57 宛先: gms-bbg/gamess-issues @.> Cc: Shiro Koseki @.>, Mention @.***> 件名: Re: [gms-bbg/gamess-issues] Are mutiple spin states and ROHF allowed in NEB search? (#54)

Dear Dr. Shiroksk

Thanks anyway.

The difficulty here is the calculation fails at the very beginning, without any images.

Very Best Regards!

— You are receiving this because you were mentioned. Reply to this email directly, view it on GitHub, or unsubscribe. Triage notifications on the go with GitHub Mobile for iOS or Android.

xiongyan21 commented 3 years ago

The calculation crashed at the very beginning, thus producing no images. I think I wrongly understand the reaction mechanism.

Very Best Regards!

shiroksk commented 3 years ago

I said you should not use morint=.true.

送信元: xiongyan21 @.> Reply-To: gms-bbg/gamess-issues @.> 日付: 2021年9月23日 木曜日 16:00 宛先: gms-bbg/gamess-issues @.> Cc: Shiro Koseki @.>, Mention @.***> 件名: Re: [gms-bbg/gamess-issues] Are mutiple spin states and ROHF allowed in NEB search? (#54)

The calculation crashed at the very beginning, thus producing no imagines.

Very Best Regards!

— You are receiving this because you were mentioned. Reply to this email directly, view it on GitHub, or unsubscribe. Triage notifications on the go with GitHub Mobile for iOS or Android.

xiongyan21 commented 3 years ago

Dear Dr. Shiroksk You are right, When that is removed, images can be obtained, but GAMESS terminated abnormally, getting all-zero atom velocities, having messages as what you have stated. I have no Chem3D now, thus it may hard for me to figure out the reaction route. I will study the examples and try to do it.

Very Best Regards!

xiongyan21 commented 3 years ago

Something is baffling. I.e.,even the atom orders are fine, the velocities don't suggest any trends toward the product.