gauMonitor v3.0.0 Update
The Gaussian monitoring tool, gauMonitor, has been updated to version 3.0.0 on 12 Sep 2021. New user interface for improved readability and some new features have been added into gauMonitor v3.
New fetures in v3.0.0
Updated userinterface for SCF iteration section and energy section.
# SCF ITERATIONS
- Summary of SCF Iterations:
Cycle Max.Force RMS.Force Max.DP RMS.DP Converged?
-----------------------------------------------------------------------------
(0.000450) (0.000300) (0.001800) (0.001200) Threshold
1 0.016673 0.008912 0.044431 0.023749 NNNN
2 0.000166 0.000089 0.000468 0.000250 YYYY
-----------------------------------------------------------------------------
- Summary of electronic energy:
Cycle E (Hartree) E.rel (kcal/mol) Delta-E
-------------------------------------------------------------
1 -40.5169484086 0.000000
2 -40.5183831835 -0.900336 -
-------------------------------------------------------------
Now the directions (forward and reverse) will be displayed for IRC jobs. (only for calulations with #p)
# IRC STEPS
- Summary of electronic energy:
Steps E (Hartree) E.rel (kcal/mol) Delta-E
---------------------------------------------------------------
1(TS) -2617.24313084 0.000000
--- Forward path direction ---
2 -2617.24551175 -1.494045 -
3 -2617.24907454 -3.729731 -
4 -2617.25336776 -6.423770 -
5 -2617.25804643 -9.359682 -
6 -2617.26280200 -12.343850 -
7 -2617.26732990 -15.185152 -
8 -2617.27132860 -17.694376 -
9 -2617.27458632 -19.738628 -
10 -2617.27711944 -21.328186 -
11 -2617.27910974 -22.577120 -
12 -2617.28070210 -23.576341 -
13 -2617.28198965 -24.384292 -
14 -2617.28301837 -25.029824 -
15 -2617.28374463 -25.485559 -
16 -2617.28404326 -25.672953 -
17 -2617.28471426 -26.094012 -
18 -2617.28514579 -26.364801 -
19 -2617.28548831 -26.579736 -
20 -2617.28581484 -26.784637 -
--- Reverse path direction ---
21 -2617.24300980 0.075954 +
22 -2617.24463414 -0.943336 -
23 -2617.24657923 -2.163899 -
24 -2617.24854233 -3.395764 -
25 -2617.25049202 -4.619214 -
26 -2617.25249890 -5.878551 -
27 -2617.25470497 -7.262882 -
28 -2617.25733646 -8.914169 -
29 -2617.26068317 -11.014263 -
30 -2617.26450015 -13.409456 -
31 -2617.26857740 -15.967971 -
32 -2617.27294537 -18.708916 -
33 -2617.27758187 -21.618366 -
34 -2617.28247708 -24.690159 -
35 -2617.28757411 -27.888596 -
36 -2617.29278935 -31.161212 -
37 -2617.29801773 -34.442072 -
38 -2617.30313054 -37.650412 -
39 -2617.30797522 -40.690497 -
40 -2617.31239831 -43.466030 -
---------------------------------------------------------------
Electronic energies of stationary points for SCAN calculations would be summarized in a new table.
# SCAN STEP
- Summary of electronic energies for stationary points:
Steps E (Hartree) E.rel (kcal/mol) Delta-E
-------------------------------------------------------------
1 -2008.05829512 0.000000
2 -2008.05358381 2.956394 +
3 -2008.04263173 9.828934 +
4 -2008.02872412 18.556098 +
5 -2008.01380169 27.920072 +
6 -2007.99898817 37.215704 +
-------------------------------------------------------------
Document has been added, use command guamonitor -h to check the user document.
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| D o c u m e n t s |
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# General Information
gauMonitor is an open-source program for monitoring Gaussian jobs, it follows
MIT license. In current version of gauMonitor, optimization, frequency analyses
and IRC/SCAN calculation jobs are supported.
...
Add supporting for calculations using counterpoise or counter keywords.
Improved froce constant section for transition state calculations.
# FORCE CONSTANT
- Summary of eigenvectors and eigenvalues
Cycle Five minimum eigenvalues
Six eigenvectors required to have negative eigenvalues
----------------------------------------------------------------
1 -0.02572 0.01727 0.01770 0.02530 0.03065
D(1,2,5,6) L(1,2,6,5,-2) A(5,2,6)
L(1,2,6,5,-1) R(2,5) R(1,6)
2 -0.02498 0.01303 0.01686 0.02454 0.02999
L(1,2,6,5,-2) A(5,2,6) L(1,2,6,5,-1)
R(2,5) R(1,6) A(5,2,6)
3 -0.02342 0.00198 0.01436 0.02299 0.02898
A(5,2,6) L(1,2,6,5,-1) R(2,5)
R(1,6) A(5,2,6) L(1,2,6,5,-2)
4 -0.01753 -0.00550 0.01272 0.02154 0.02816
L(1,2,6,5,-1) R(2,5) R(1,6)
A(5,2,6) L(1,2,6,5,-2) D(1,2,5,6)
5 -0.04729 -0.00134 0.01739 0.02883 0.03259
R(2,5) R(1,6) A(5,2,6)
L(1,2,6,5,-2) D(1,2,5,6) L(1,2,6,5,-1)
6 -0.05312 0.01114 0.02120 0.02858 0.04011
R(1,6) A(5,2,6) L(1,2,6,5,-2)
D(1,2,5,6) L(1,2,6,5,-1) R(2,5)
A new termination message.
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Termination of gauMonitor at Mon Sep 12 18:25:56 JST 2021.
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