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xomachine/ch4_zts.new.out

Created October 21, 2017 18:34
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ch4_zts.new.out
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argument 1 = ch4_zts.nw
============================== echo of input deck ==============================
# This run never really converges well because the two H's that are doing
# all the real work pop off to form H2 and do a little dance and then
# come back to the CH2 group they left behind. Optimizing the details of
# the little dance is about as likely has finding blinker fluid
# at the auto parts store
# Note that this sends H1 right through the Carbon - atom avoidance code must work
echo
start ch4_zts_dat
geometry geometry nocenter
symmetry c1
C 0.000000 0.000000 0.000000
H 0.000000 0.000000 1.089000
H 1.026719 0.000000 -0.363000
H -0.513360 -0.889165 -0.363000
H -0.513360 0.889165 -0.363000
end
geometry endgeom nocenter
symmetry c1
C 0.000000 0.000000 0.000000
H 0.000000 0.000000 -1.089000
H 1.026719 0.000000 0.363000
H -0.513360 -0.889165 0.363000
H -0.513360 0.889165 0.363000
end
basis
* library STO-3G
end
print low
string
tol 0.004d0
stepsize 0.20d0
nbeads 24
maxiter 100
interpol 1
end
task string scf
# Now with a TS guess
geometry geometry nocenter
symmetry c1
C 0.000000 0.000000 0.000000
H 0.000000 0.000000 1.089000
H 1.026719 0.000000 -0.363000
H -0.513360 -0.889165 -0.363000
H -0.513360 0.889165 -0.363000
end
geometry endgeom nocenter
symmetry c1
C 0.000000 0.000000 0.000000
H 0.000000 0.000000 -1.089000
H 1.026719 0.000000 0.363000
H -0.513360 -0.889165 0.363000
H -0.513360 0.889165 0.363000
end
geometry midgeom nocenter
symmetry c1
C 0.000000 0.000000 0.000000
H 0.000000 1.000000 0.000000
H 1.026719 0.000000 0.000000
H -0.513360 -0.889165 0.000000
H -0.513360 0.889165 0.000000
end
basis
* library STO-3G
end
print low
string
tol 0.0045d0
stepsize 0.20d0
nbeads 24
maxiter 100
interpol 1
end
task string scf
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.6
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2015
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = node76
program = /home/fomichev_d/Soft/nwchem/nwchem-6.6/bin/LINUX64/nwchem
date = Sun Oct 1 04:34:34 2017
compiled = Sat_Sep_30_22:37:07_2017
source = /home/fomichev_d/Soft/nwchem/nwchem-6.6
nwchem branch = 6.6
nwchem revision = 27746
ga revision = 10594
input = ch4_zts.nw
prefix = ch4_zts_dat.
data base = ./ch4_zts_dat.db
status = startup
nproc = 1
time left = 5999s
Memory information
------------------
heap = 13107200 doubles = 100.0 Mbytes
stack = 13107197 doubles = 100.0 Mbytes
global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
total = 52428797 doubles = 400.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = .
0 scratch = .
0 ppn 1
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
Turning off AUTOSYM since
SYMMETRY directive was detected!
------
auto-z
------
Looking for out-of-plane bends
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 0.00000000 0.00000000 0.00000000
2 H 1.0000 0.00000000 0.00000000 1.08900000
3 H 1.0000 1.02671900 0.00000000 -0.36300000
4 H 1.0000 -0.51336000 -0.88916500 -0.36300000
5 H 1.0000 -0.51336000 0.88916500 -0.36300000
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 13.4477252068
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000018897 0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.08900
2 Stretch 1 3 1.08900
3 Stretch 1 4 1.08900
4 Stretch 1 5 1.08900
5 Bend 2 1 3 109.47122
6 Bend 2 1 4 109.47121
7 Bend 2 1 5 109.47121
8 Bend 3 1 4 109.47124
9 Bend 3 1 5 109.47124
10 Bend 4 1 5 109.47120
XYZ format geometry
-------------------
5
geometry
C 0.00000000 0.00000000 0.00000000
H 0.00000000 0.00000000 1.08900000
H 1.02671900 0.00000000 -0.36300000
H -0.51336000 -0.88916500 -0.36300000
H -0.51336000 0.88916500 -0.36300000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 H | 1 C | 2.05791 | 1.08900
3 H | 1 C | 2.05791 | 1.08900
4 H | 1 C | 2.05791 | 1.08900
5 H | 1 C | 2.05791 | 1.08900
------------------------------------------------------------------------------
number of included internuclear distances: 4
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 H | 1 C | 3 H | 109.47
2 H | 1 C | 4 H | 109.47
2 H | 1 C | 5 H | 109.47
3 H | 1 C | 4 H | 109.47
3 H | 1 C | 5 H | 109.47
4 H | 1 C | 5 H | 109.47
------------------------------------------------------------------------------
number of included internuclear angles: 6
==============================================================================
Scaling coordinates for geometry "endgeom" by 1.889725989
(inverse scale = 0.529177249)
Turning off AUTOSYM since
SYMMETRY directive was detected!
------
auto-z
------
Looking for out-of-plane bends
Geometry "endgeom" -> " "
--------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 0.00000000 0.00000000 0.00000000
2 H 1.0000 0.00000000 0.00000000 -1.08900000
3 H 1.0000 1.02671900 0.00000000 0.36300000
4 H 1.0000 -0.51336000 -0.88916500 0.36300000
5 H 1.0000 -0.51336000 0.88916500 0.36300000
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 13.4477252068
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000018897 0.0000000000 -0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.08900
2 Stretch 1 3 1.08900
3 Stretch 1 4 1.08900
4 Stretch 1 5 1.08900
5 Bend 2 1 3 109.47122
6 Bend 2 1 4 109.47121
7 Bend 2 1 5 109.47121
8 Bend 3 1 4 109.47124
9 Bend 3 1 5 109.47124
10 Bend 4 1 5 109.47120
XYZ format geometry
-------------------
5
endgeom
C 0.00000000 0.00000000 0.00000000
H 0.00000000 0.00000000 -1.08900000
H 1.02671900 0.00000000 0.36300000
H -0.51336000 -0.88916500 0.36300000
H -0.51336000 0.88916500 0.36300000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 H | 1 C | 2.05791 | 1.08900
3 H | 1 C | 2.05791 | 1.08900
4 H | 1 C | 2.05791 | 1.08900
5 H | 1 C | 2.05791 | 1.08900
------------------------------------------------------------------------------
number of included internuclear distances: 4
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 H | 1 C | 3 H | 109.47
2 H | 1 C | 4 H | 109.47
2 H | 1 C | 5 H | 109.47
3 H | 1 C | 4 H | 109.47
3 H | 1 C | 5 H | 109.47
4 H | 1 C | 5 H | 109.47
------------------------------------------------------------------------------
number of included internuclear angles: 6
==============================================================================
warning:::::::::::::: from_environment
NWCHEM_BASIS_LIBRARY set to: </home/fomichev_d/nwchem-6.6/src/basis/libraries/
>
but file does not exist !
using .nwchemrc or compiled library
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
* STO-3G on all atoms
@zts
@zts String method.
@zts Temperature = 0.00000
@zts Covergence Tolerance = 0.00400
@zts Step Size = 0.20000
@zts Maximum Time Steps = 100
@zts Number of replicas = 24
@zts Number of histories = 3
@zts algorithm = 3 (QN Fixed Point - Damped Verlet)
@zts String Interpolator = 1
@zts First Replica = moves
@zts Last Replica = moves
@zts
@zts Step xrms xmax E start E middle E end E max E average Walltime
string: running bead 1
Basis "ao basis" -> "ao basis" (cartesian)
-----
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 7.16168370E+01 0.154329
1 S 1.30450960E+01 0.535328
1 S 3.53051220E+00 0.444635
2 S 2.94124940E+00 -0.099967
2 S 6.83483100E-01 0.399513
2 S 2.22289900E-01 0.700115
3 P 2.94124940E+00 0.155916
3 P 6.83483100E-01 0.607684
3 P 2.22289900E-01 0.391957
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.42525091E+00 0.154329
1 S 6.23913730E-01 0.535328
1 S 1.68855400E-01 0.444635
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C STO-3G 3 5 2s1p
H STO-3G 1 1 1s
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = atomic
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 0.5s
Starting SCF solution at 0.5s
Final RHF results
------------------
Total SCF energy = -39.726743328196
One-electron energy = -79.361737748288
Two-electron energy = 26.187269213277
Nuclear repulsion energy = 13.447725206815
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000
2 H 0.000000 0.000000 2.057912 -0.000000 -0.000000 0.005291
3 H 1.940218 0.000000 -0.685971 0.004988 -0.000000 -0.001764
4 H -0.970110 -1.680278 -0.685971 -0.002494 -0.004320 -0.001764
5 H -0.970110 1.680278 -0.685971 -0.002494 0.004320 -0.001764
string: finished bead 1 energy= -39.726743
string: running bead 2
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 0.8s
Starting SCF solution at 0.8s
Final RHF results
------------------
Total SCF energy = -39.723951468756
One-electron energy = -79.837729089856
Two-electron energy = 26.390046521010
Nuclear repulsion energy = 13.723731100090
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.000000 0.000000 -0.059375 0.000000 0.000000 0.034255
2 H 0.000000 0.000000 1.893272 -0.000000 -0.000000 -0.053135
3 H 1.940218 0.000000 -0.685696 -0.000995 0.000000 0.006293
4 H -0.970110 -1.680278 -0.685696 0.000497 0.000861 0.006293
5 H -0.970110 1.680278 -0.685696 0.000497 -0.000861 0.006293
string: finished bead 2 energy= -39.723951
string: running bead 3
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 1.0s
Starting SCF solution at 1.0s
Final RHF results
------------------
Total SCF energy = -39.712698099151
One-electron energy = -80.324770832898
Two-electron energy = 26.597621097459
Nuclear repulsion energy = 14.014451636288
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.000000 0.000000 -0.118750 0.000000 0.000000 0.087218
2 H 0.000000 0.000000 1.728632 -0.000000 -0.000000 -0.129394
3 H 1.940218 0.000000 -0.685421 -0.007037 -0.000000 0.014059
4 H -0.970110 -1.680278 -0.685421 0.003518 0.006094 0.014059
5 H -0.970110 1.680278 -0.685421 0.003518 -0.006094 0.014059
string: finished bead 3 energy= -39.712698
string: running bead 4
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 1.1s
Starting SCF solution at 1.1s
Final RHF results
------------------
Total SCF energy = -39.690868501850
One-electron energy = -80.822954906399
Two-electron energy = 26.809426083725
Nuclear repulsion energy = 14.322660320824
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.000000 0.000000 -0.178125 0.000001 0.000000 0.164965
2 H 0.000000 0.000000 1.563993 -0.000000 -0.000000 -0.229401
3 H 1.940218 0.000000 -0.685147 -0.013062 -0.000000 0.021479
4 H -0.970110 -1.680278 -0.685147 0.006531 0.011312 0.021479
5 H -0.970110 1.680278 -0.685147 0.006531 -0.011312 0.021479
string: finished bead 4 energy= -39.690869
string: running bead 5
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 1.2s
Starting SCF solution at 1.2s
Final RHF results
------------------
Total SCF energy = -39.655623899368
One-electron energy = -81.332275085767
Two-electron energy = 27.024722698919
Nuclear repulsion energy = 14.651928487480
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.000000 0.000000 -0.237500 0.000001 0.000000 0.275785
2 H 0.000000 0.000000 1.399353 0.000000 -0.000000 -0.361287
3 H 1.940218 0.000000 -0.684872 -0.019004 -0.000000 0.028500
4 H -0.970110 -1.680278 -0.684872 0.009502 0.016457 0.028500
5 H -0.970110 1.680278 -0.684872 0.009502 -0.016457 0.028500
string: finished bead 5 energy= -39.655624
string: running bead 6
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 1.4s
Starting SCF solution at 1.4s
Final RHF results
------------------
Total SCF energy = -39.603130939980
One-electron energy = -81.852659995345
Two-electron energy = 27.242632146282
Nuclear repulsion energy = 15.006896909083
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.000000 0.000000 -0.296875 0.000001 0.000000 0.430920
2 H 0.000000 0.000000 1.234713 0.000000 -0.000000 -0.536132
3 H 1.940218 0.000000 -0.684597 -0.024803 0.000000 0.035071
4 H -0.970110 -1.680278 -0.684597 0.012401 0.021480 0.035070
5 H -0.970110 1.680278 -0.684597 0.012401 -0.021480 0.035070
string: finished bead 6 energy= -39.603131
string: running bead 7
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 1.5s
Starting SCF solution at 1.5s
Final RHF results
------------------
Total SCF energy = -39.528203143876
One-electron energy = -82.384077712234
Two-electron energy = 27.462206174295
Nuclear repulsion energy = 15.393668394063
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.000000 0.000000 -0.356250 0.000001 0.000000 0.645561
2 H 0.000000 0.000000 1.070073 0.000000 -0.000000 -0.768952
3 H 1.940218 0.000000 -0.684323 -0.030413 -0.000000 0.041130
4 H -0.970110 -1.680278 -0.684323 0.015206 0.026338 0.041130
5 H -0.970110 1.680278 -0.684323 0.015206 -0.026338 0.041130
string: finished bead 7 energy= -39.528203
string: running bead 8
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 1.6s
Starting SCF solution at 1.6s
Final RHF results
------------------
Total SCF energy = -39.423815508821
One-electron energy = -82.926748747716
Two-electron energy = 27.682541177532
Nuclear repulsion energy = 15.820392061363
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.000000 0.000000 -0.415625 0.000001 0.000000 0.940388
2 H 0.000000 0.000000 0.905434 0.000000 -0.000000 -1.080203
3 H 1.940218 0.000000 -0.684048 -0.035793 0.000000 0.046605
4 H -0.970110 -1.680278 -0.684048 0.017896 0.030997 0.046605
5 H -0.970110 1.680278 -0.684048 0.017896 -0.030997 0.046605
string: finished bead 8 energy= -39.423816
string: running bead 9
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 1.7s
Starting SCF solution at 1.7s
Final RHF results
------------------
Total SCF energy = -39.280413228410
One-electron energy = -83.481523992766
Two-electron energy = 27.902950245394
Nuclear repulsion energy = 16.298160518963
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.000000 0.000000 -0.475000 0.000001 0.000000 1.344156
2 H 0.000000 0.000000 0.740794 0.000000 -0.000000 -1.498341
3 H 1.940218 0.000000 -0.683774 -0.040900 0.000000 0.051395
4 H -0.970110 -1.680278 -0.683774 0.020450 0.035420 0.051395
5 H -0.970110 1.680278 -0.683774 0.020450 -0.035420 0.051395
string: finished bead 9 energy= -39.280413
string: running bead 10
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 1.9s
Starting SCF solution at 1.9s
Final RHF results
------------------
Total SCF energy = -39.084861331407
One-electron energy = -84.050543108164
Two-electron energy = 28.123247164789
Nuclear repulsion energy = 16.842434611968
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.000000 0.000000 -0.534375 0.000001 0.000000 1.898237
2 H 0.000000 0.000000 0.576154 0.000000 -0.000000 -2.064324
3 H 1.940218 0.000000 -0.683499 -0.045679 0.000000 0.055362
4 H -0.970110 -1.680278 -0.683499 0.022839 0.039559 0.055362
5 H -0.970110 1.680278 -0.683499 0.022839 -0.039559 0.055362
string: finished bead 10 energy= -39.084861
string: running bead 11
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 2.0s
Starting SCF solution at 2.0s
Final RHF results
------------------
Total SCF energy = -38.818742930170
One-electron energy = -84.638344107544
Two-electron energy = 28.344210435441
Nuclear repulsion energy = 17.475390741932
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.000000 0.000000 -0.593750 0.000001 0.000000 2.664924
2 H 0.000000 0.000000 0.411515 0.000000 -0.000000 -2.839946
3 H 1.940218 0.000000 -0.683224 -0.050032 0.000000 0.058341
4 H -0.970110 -1.680278 -0.683224 0.025016 0.043328 0.058341
5 H -0.970110 1.680278 -0.683224 0.025016 -0.043328 0.058341
string: finished bead 11 energy= -38.818743
string: running bead 12
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 2.1s
Starting SCF solution at 2.1s
Final RHF results
------------------
Total SCF energy = -38.455395019362
One-electron energy = -85.253342562601
Two-electron energy = 28.567994620842
Nuclear repulsion energy = 18.229952922396
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.000000 0.000000 -0.653125 0.000001 0.000000 3.744108
2 H 0.000000 0.000000 0.246875 0.000000 -0.000000 -3.924632
3 H 1.940218 0.000000 -0.682950 -0.053741 0.000000 0.060175
4 H -0.970110 -1.680278 -0.682950 0.026870 0.046541 0.060175
5 H -0.970110 1.680278 -0.682950 0.026870 -0.046541 0.060175
string: finished bead 12 energy= -38.455395
string: running bead 13
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 2.2s
Starting SCF solution at 2.2s
Final RHF results
------------------
Total SCF energy = -38.442374328398
One-electron energy = -85.279636289542
Two-electron energy = 28.589326056284
Nuclear repulsion energy = 18.247935904860
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000124 0.000906 -0.702674 -0.022223 -0.323694 3.718256
2 H -0.005823 -0.080936 0.193579 0.019591 0.312117 -3.907925
3 H 1.940187 0.001517 -0.679671 -0.055759 -0.000197 0.061850
4 H -0.969746 -1.679288 -0.656641 0.032739 0.055870 0.075357
5 H -0.970500 1.681171 -0.682238 0.025652 -0.044097 0.052461
string: finished bead 13 energy= -38.442374
string: running bead 14
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 2.3s
Starting SCF solution at 2.3s
Final RHF results
------------------
Total SCF energy = -38.109240455230
One-electron energy = -85.727120507138
Two-electron energy = 29.128087741904
Nuclear repulsion energy = 18.489792310003
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000538 -0.000704 -0.709272 -0.423669 -3.752664 0.187209
2 H -0.088424 -0.894968 -0.658598 0.221183 3.538335 -0.125598
3 H 1.941428 0.004651 -0.674765 -0.026037 -0.005406 -0.005328
4 H -0.964702 -1.674119 -0.503062 0.214520 0.215534 -0.061409
5 H -0.970774 1.681662 -0.682054 0.014004 0.004201 0.005125
string: finished bead 14 energy= -38.109240
string: running bead 15
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 2.5s
Starting SCF solution at 2.5s
Final RHF results
------------------
Total SCF energy = -38.473909584398
One-electron energy = -85.158356554032
Two-electron energy = 28.513413821686
Nuclear repulsion energy = 18.171033147949
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.002692 -0.004558 -0.766659 -0.139972 -0.560145 -3.724521
2 H -0.036501 -0.142595 -1.655368 0.143045 0.561862 3.885967
3 H 1.940929 0.003491 -0.672039 -0.046237 -0.003211 -0.050866
4 H -0.965753 -1.674237 -0.499503 0.023583 0.039859 -0.068843
5 H -0.970770 1.681363 -0.681898 0.019580 -0.038365 -0.041737
string: finished bead 15 energy= -38.473910
string: running bead 16
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 2.6s
Starting SCF solution at 2.6s
Final RHF results
------------------
Total SCF energy = -38.484182984992
One-electron energy = -85.085651447720
Two-electron energy = 28.474896879723
Nuclear repulsion energy = 18.126571583006
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.004262 -0.008129 -0.821829 -0.115792 -0.443845 -3.755347
2 H -0.032089 -0.116706 -1.714822 0.118732 0.447929 3.904001
3 H 1.940473 0.003108 -0.660868 -0.040977 -0.002849 -0.047542
4 H -0.966860 -1.674480 -0.498231 0.020136 0.033907 -0.059839
5 H -0.971108 1.681090 -0.681181 0.017901 -0.035142 -0.041273
string: finished bead 16 energy= -38.484183
string: running bead 17
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 2.7s
Starting SCF solution at 2.7s
Final RHF results
------------------
Total SCF energy = -38.493237146251
One-electron energy = -84.998345038187
Two-electron energy = 28.431213710989
Nuclear repulsion energy = 18.073894180947
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.005377 -0.011731 -0.876785 -0.090476 -0.326137 -3.783458
2 H -0.026966 -0.090569 -1.773066 0.093035 0.331785 3.918148
3 H 1.939983 0.002795 -0.649061 -0.035062 -0.002503 -0.043717
4 H -0.967900 -1.674852 -0.497212 0.016706 0.027950 -0.050679
5 H -0.971536 1.680718 -0.680180 0.015797 -0.031095 -0.040294
string: finished bead 17 energy= -38.493237
string: running bead 18
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 2.8s
Starting SCF solution at 2.8s
Final RHF results
------------------
Total SCF energy = -38.501025596977
One-electron energy = -84.897018934342
Two-electron energy = 28.382662054510
Nuclear repulsion energy = 18.013331282855
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.005983 -0.015132 -0.933697 -0.070095 -0.207750 -3.808687
2 H -0.022520 -0.064143 -1.832210 0.072295 0.214268 3.928180
3 H 1.939934 0.002685 -0.641866 -0.028657 -0.002172 -0.039317
4 H -0.968260 -1.675027 -0.496830 0.013205 0.021978 -0.041405
5 H -0.971542 1.680543 -0.679804 0.013252 -0.026324 -0.038771
string: finished bead 18 energy= -38.501026
string: running bead 19
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 3.0s
Starting SCF solution at 3.0s
Final RHF results
------------------
Total SCF energy = -39.080508206895
One-electron energy = -83.758867337505
Two-electron energy = 27.969496487200
Nuclear repulsion energy = 16.708862643410
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.006730 -0.015898 -0.982530 -0.040111 -0.099229 -2.071967
2 H -0.027861 -0.068172 -2.074060 0.042157 0.104290 2.177646
3 H 1.940621 0.001655 -0.632830 -0.022683 -0.001676 -0.034801
4 H -0.968466 -1.675213 -0.496206 0.010311 0.017342 -0.036350
5 H -0.969859 1.681497 -0.656935 0.010326 -0.020728 -0.034527
string: finished bead 19 energy= -39.080508
string: running bead 20
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 3.1s
Starting SCF solution at 3.1s
Final RHF results
------------------
Total SCF energy = -39.404346624489
One-electron energy = -82.734565499444
Two-electron energy = 27.578582881913
Nuclear repulsion energy = 15.751635993042
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.007318 -0.017630 -1.035960 -0.020949 -0.050190 -1.116397
2 H -0.031421 -0.075375 -2.320407 0.022604 0.054153 1.204554
3 H 1.940944 0.001057 -0.625456 -0.016920 -0.001309 -0.029079
4 H -0.968672 -1.675423 -0.495488 0.007631 0.012837 -0.030176
5 H -0.969072 1.681743 -0.646408 0.007634 -0.015491 -0.028902
string: finished bead 20 energy= -39.404347
string: running bead 21
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 3.2s
Starting SCF solution at 3.2s
Final RHF results
------------------
Total SCF energy = -39.582558924700
One-electron energy = -81.791602048677
Two-electron energy = 27.203002518143
Nuclear repulsion energy = 15.006040605834
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.007929 -0.018868 -1.087744 -0.010327 -0.023803 -0.574454
2 H -0.034490 -0.080088 -2.565193 0.011544 0.026607 0.642120
3 H 1.941081 0.000431 -0.616043 -0.011372 -0.000925 -0.022359
4 H -0.968990 -1.675875 -0.494269 0.005079 0.008551 -0.023047
5 H -0.968565 1.681800 -0.633404 0.005076 -0.010430 -0.022260
string: finished bead 21 energy= -39.582559
string: running bead 22
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 3.3s
Starting SCF solution at 3.3s
Final RHF results
------------------
Total SCF energy = -39.675247229205
One-electron energy = -80.918765276397
Two-electron energy = 26.844215228310
Nuclear repulsion energy = 14.399302818882
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.008668 -0.020489 -1.142272 -0.004686 -0.010472 -0.266557
2 H -0.038038 -0.086110 -2.812667 0.005476 0.012234 0.311414
3 H 1.941205 -0.000297 -0.610154 -0.005905 -0.000582 -0.014853
4 H -0.969289 -1.676207 -0.493142 0.002560 0.004293 -0.015194
5 H -0.968058 1.681758 -0.625079 0.002556 -0.005474 -0.014810
string: finished bead 22 energy= -39.675247
string: running bead 23
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 3.5s
Starting SCF solution at 3.5s
Final RHF results
------------------
Total SCF energy = -39.716706306025
One-electron energy = -80.110490241291
Two-electron energy = 26.505013479597
Nuclear repulsion energy = 13.888770455668
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.008857 -0.022538 -1.198504 -0.001541 -0.003598 -0.093941
2 H -0.039435 -0.093913 -3.061813 0.001875 0.004378 0.114276
3 H 1.941368 -0.000977 -0.604470 -0.000437 -0.000259 -0.006773
4 H -0.969601 -1.676407 -0.492521 0.000051 0.000021 -0.006792
5 H -0.967534 1.681685 -0.621189 0.000051 -0.000541 -0.006770
string: finished bead 23 energy= -39.716706
string: running bead 24
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 3.6s
Starting SCF solution at 3.6s
Final RHF results
------------------
Total SCF energy = -39.726743328224
One-electron energy = -79.361737947422
Two-electron energy = 26.187269412383
Nuclear repulsion energy = 13.447725206815
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.009235 -0.023572 -1.252599 0.000000 -0.000000 -0.000000
2 H -0.041370 -0.097515 -3.308931 -0.000083 -0.000190 -0.005287
3 H 1.941456 -0.001650 -0.597373 0.005015 0.000056 0.001685
4 H -0.969933 -1.676754 -0.491643 -0.002470 -0.004251 0.001956
5 H -0.967098 1.681629 -0.612449 -0.002463 0.004384 0.001646
string: finished bead 24 energy= -39.726743
string: iteration # 1
string: Damped Verlet step, stepsize= 0.200000000000000
string: running bead 1
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 3.7s
Starting SCF solution at 3.7s
Final RHF results
------------------
Total SCF energy = -39.726743330669
One-electron energy = -79.361738975720
Two-electron energy = 26.187269685431
Nuclear repulsion energy = 13.447725959620
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000
2 H 0.000000 0.000000 2.057911 -0.000000 -0.000000 0.005291
3 H 1.940217 0.000000 -0.685970 0.004988 -0.000000 -0.001764
4 H -0.970110 -1.680278 -0.685970 -0.002494 -0.004320 -0.001764
5 H -0.970110 1.680278 -0.685970 -0.002494 0.004320 -0.001764
string: finished bead 1 energy= -39.726743
string: running bead 2
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 3.8s
Starting SCF solution at 3.8s
Final RHF results
------------------
Total SCF energy = -39.719790750861
One-electron energy = -80.067049559820
Two-electron energy = 26.487800485379
Nuclear repulsion energy = 13.859458323579
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000000 -0.000000 -0.087893 0.000000 0.000000 0.056684
2 H 0.000000 0.000000 1.814890 -0.000000 -0.000000 -0.086719
3 H 1.940218 0.000000 -0.685957 -0.003855 -0.000000 0.010012
4 H -0.970110 -1.680278 -0.685957 0.001927 0.003338 0.010012
5 H -0.970110 1.680278 -0.685957 0.001927 -0.003338 0.010012
string: finished bead 2 energy= -39.719791
string: running bead 3
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 3.9s
Starting SCF solution at 3.9s
Final RHF results
------------------
Total SCF energy = -39.692322555880
One-electron energy = -80.796472411285
Two-electron energy = 26.798191116643
Nuclear repulsion energy = 14.305958738762
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000000 -0.000000 -0.175786 0.000001 0.000000 0.160133
2 H 0.000000 0.000000 1.571870 -0.000000 -0.000000 -0.223427
3 H 1.940218 0.000000 -0.685943 -0.012747 -0.000000 0.021098
4 H -0.970110 -1.680278 -0.685943 0.006373 0.011039 0.021098
5 H -0.970110 1.680278 -0.685943 0.006373 -0.011039 0.021098
string: finished bead 3 energy= -39.692323
string: running bead 4
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 4.3s
Starting SCF solution at 4.3s
Final RHF results
------------------
Total SCF energy = -39.635886334697
One-electron energy = -81.550058957011
Two-electron energy = 27.116218091461
Nuclear repulsion energy = 14.797954530854
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000000 -0.000000 -0.263679 0.000001 0.000000 0.334932
2 H -0.000000 0.000000 1.328849 0.000000 -0.000000 -0.428909
3 H 1.940218 0.000000 -0.685929 -0.021467 0.000000 0.031326
4 H -0.970110 -1.680279 -0.685929 0.010733 0.018590 0.031326
5 H -0.970110 1.680279 -0.685929 0.010733 -0.018590 0.031326
string: finished bead 4 energy= -39.635886
string: running bead 5
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 4.4s
Starting SCF solution at 4.4s
Final RHF results
------------------
Total SCF energy = -39.537336250632
One-electron energy = -82.327631275688
Two-electron energy = 27.439050002430
Nuclear repulsion energy = 15.351245022626
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000000 -0.000000 -0.351574 0.000001 0.000000 0.619603
2 H -0.000000 0.000000 1.085830 0.000000 -0.000000 -0.741161
3 H 1.940218 0.000000 -0.685915 -0.029834 0.000000 0.040519
4 H -0.970110 -1.680279 -0.685915 0.014917 0.025836 0.040519
5 H -0.970110 1.680279 -0.685915 0.014917 -0.025836 0.040519
string: finished bead 5 energy= -39.537336
string: running bead 6
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 4.6s
Starting SCF solution at 4.6s
Final RHF results
------------------
Total SCF energy = -39.376130789510
One-electron energy = -83.129652756872
Two-electron energy = 27.763762359670
Nuclear repulsion energy = 15.989759607691
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000000 -0.000000 -0.439469 0.000001 0.000000 1.074591
2 H -0.000000 0.000000 0.842812 0.000000 -0.000000 -1.219963
3 H 1.940218 -0.000000 -0.685901 -0.037709 -0.000000 0.048457
4 H -0.970110 -1.680279 -0.685901 0.018854 0.032657 0.048457
5 H -0.970110 1.680279 -0.685901 0.018854 -0.032657 0.048457
string: finished bead 6 energy= -39.376131
string: running bead 7
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 4.7s
Starting SCF solution at 4.7s
Final RHF results
------------------
Total SCF energy = -39.119898686323
One-electron energy = -83.959562008428
Two-electron energy = 28.088442941817
Nuclear repulsion energy = 16.751220380288
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000000 -0.000000 -0.527366 0.000001 0.000000 1.798468
2 H -0.000000 0.000000 0.599796 0.000000 -0.000000 -1.962864
3 H 1.940219 -0.000000 -0.685887 -0.044951 -0.000000 0.054799
4 H -0.970110 -1.680279 -0.685887 0.022475 0.038928 0.054799
5 H -0.970110 1.680279 -0.685887 0.022475 -0.038928 0.054799
string: finished bead 7 energy= -39.119899
string: running bead 8
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 4.9s
Starting SCF solution at 4.9s
Final RHF results
------------------
Total SCF energy = -38.716155059188
One-electron energy = -84.828961738346
Two-electron energy = 28.414402239677
Nuclear repulsion energy = 17.698404439481
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000000 -0.000000 -0.615267 0.000001 0.000000 2.965423
2 H -0.000000 0.000000 0.356783 0.000000 -0.000000 -3.142577
3 H 1.940219 -0.000000 -0.685873 -0.051290 0.000000 0.059051
4 H -0.970110 -1.680279 -0.685873 0.025645 0.044418 0.059051
5 H -0.970110 1.680279 -0.685873 0.025645 -0.044418 0.059051
string: finished bead 8 energy= -38.716155
string: running bead 9
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 5.1s
Starting SCF solution at 5.1s
Final RHF results
------------------
Total SCF energy = -38.439526244623
One-electron energy = -85.283740694730
Two-electron energy = 28.590766708419
Nuclear repulsion energy = 18.253447741687
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000008 0.000066 -0.706984 -0.021185 -0.328872 3.726595
2 H -0.005445 -0.082808 0.188461 0.018438 0.317205 -3.916249
3 H 1.940314 0.000677 -0.684721 -0.055722 -0.000213 0.061847
4 H -0.969607 -1.680131 -0.660729 0.032824 0.055937 0.075482
5 H -0.970376 1.680330 -0.685828 0.025645 -0.044057 0.052326
string: finished bead 9 energy= -38.439526
string: running bead 10
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 5.4s
Starting SCF solution at 5.4s
Final RHF results
------------------
Total SCF energy = -37.616235917397
One-electron energy = -86.275287489782
Two-electron energy = 28.948434732503
Nuclear repulsion energy = 19.710616839882
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000124 -0.000392 -0.708703 -0.214600 -2.329621 5.884326
2 H -0.025831 -0.282784 -0.021037 0.193929 2.279861 -6.071473
3 H 1.940603 0.001379 -0.683522 -0.050892 -0.001913 0.055759
4 H -0.968379 -1.678945 -0.623234 0.052903 0.082688 0.107572
5 H -0.970459 1.680383 -0.685848 0.018661 -0.031015 0.023816
string: finished bead 10 energy= -37.616236
string: running bead 11
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 5.7s
Starting SCF solution at 5.8s
Final RHF results
------------------
Total SCF energy = -37.081259811613
One-electron energy = -86.812392366656
Two-electron energy = 29.221570762357
Nuclear repulsion energy = 20.509561792686
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000240 -0.000851 -0.710421 -0.538299 -5.484906 5.692429
2 H -0.046218 -0.482759 -0.230535 0.479967 5.384179 -5.872066
3 H 1.940893 0.002082 -0.682322 -0.041555 -0.004981 0.049564
4 H -0.967150 -1.677759 -0.585739 0.088111 0.121694 0.134059
5 H -0.970542 1.680437 -0.685868 0.011776 -0.015987 -0.003986
string: finished bead 11 energy= -37.081260
string: running bead 12
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 6.0s
Starting SCF solution at 6.0s
Final RHF results
------------------
Total SCF energy = -37.363796899266
One-electron energy = -86.634174268579
Two-electron energy = 29.356304972427
Nuclear repulsion energy = 19.914072396886
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000356 -0.001310 -0.712139 -0.615342 -5.948603 2.529175
2 H -0.066604 -0.682735 -0.440033 0.503948 5.796893 -2.655049
3 H 1.941183 0.002785 -0.681123 -0.030707 -0.006801 0.035689
4 H -0.965921 -1.676573 -0.548245 0.132776 0.160676 0.106522
5 H -0.970624 1.680491 -0.685887 0.009325 -0.002165 -0.016336
string: finished bead 12 energy= -37.363797
string: running bead 13
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 6.1s
Starting SCF solution at 6.1s
Final RHF results
------------------
Total SCF energy = -38.063015405714
One-electron energy = -85.802337457801
Two-electron energy = 29.158099651621
Nuclear repulsion energy = 18.581222400466
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000472 -0.001769 -0.713858 -0.437313 -3.899327 0.267489
2 H -0.086991 -0.882711 -0.649531 0.242509 3.689251 -0.220468
3 H 1.941472 0.003487 -0.679924 -0.025882 -0.005502 -0.002483
4 H -0.964692 -1.675387 -0.510750 0.207172 0.211292 -0.047940
5 H -0.970707 1.680544 -0.685907 0.013514 0.004287 0.003402
string: finished bead 13 energy= -38.063015
string: running bead 14
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 6.3s
Starting SCF solution at 6.3s
Final RHF results
------------------
Total SCF energy = -37.401425579399
One-electron energy = -86.558328041459
Two-electron energy = 29.309199900258
Nuclear repulsion energy = 19.847702561803
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000989 -0.002631 -0.728091 -0.692908 -6.169305 -1.646438
2 H -0.076205 -0.719142 -0.898892 0.590095 6.042804 1.810097
3 H 1.941375 0.003312 -0.679831 -0.029421 -0.010234 -0.033268
4 H -0.964855 -1.675368 -0.508849 0.120910 0.138132 -0.153233
5 H -0.970711 1.680531 -0.685672 0.011324 -0.001398 0.022843
string: finished bead 14 energy= -37.401426
string: running bead 15
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 6.4s
Starting SCF solution at 6.4s
Final RHF results
------------------
Total SCF energy = -36.991963867086
One-electron energy = -86.833199210983
Two-electron energy = 29.197306222410
Nuclear repulsion energy = 20.643929121487
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.001535 -0.003712 -0.742207 -0.780761 -6.458729 -5.246959
2 H -0.063169 -0.529582 -1.149443 0.736184 6.389854 5.427158
3 H 1.941250 0.002919 -0.678802 -0.036654 -0.008572 -0.042709
4 H -0.965119 -1.675448 -0.507117 0.069867 0.090920 -0.150097
5 H -0.970710 1.680354 -0.685783 0.011365 -0.013473 0.012607
string: finished bead 15 energy= -36.991964
string: running bead 16
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 6.6s
Starting SCF solution at 6.6s
Final RHF results
------------------
Total SCF energy = -37.536039057023
One-electron energy = -86.286658964267
Two-electron energy = 28.918886574003
Nuclear repulsion energy = 19.831733333241
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.002081 -0.004698 -0.756715 -0.441808 -3.019775 -6.013016
2 H -0.050134 -0.339768 -1.400592 0.431475 2.993773 6.181441
3 H 1.941124 0.002596 -0.678163 -0.043320 -0.005011 -0.046726
4 H -0.965382 -1.675525 -0.506430 0.038393 0.058159 -0.107643
5 H -0.970709 1.680248 -0.685628 0.015259 -0.027146 -0.014057
string: finished bead 16 energy= -37.536039
string: running bead 17
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 6.7s
Starting SCF solution at 6.7s
Final RHF results
------------------
Total SCF energy = -38.445008875939
One-electron energy = -85.200408215847
Two-electron energy = 28.528153291478
Nuclear repulsion energy = 18.227246048429
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.002627 -0.005784 -0.770830 -0.147204 -0.604796 -3.807561
2 H -0.037099 -0.150306 -1.651218 0.150108 0.605768 3.969066
3 H 1.940999 0.002203 -0.677134 -0.046214 -0.003221 -0.050710
4 H -0.965646 -1.675604 -0.504699 0.023860 0.040289 -0.069935
5 H -0.970708 1.680070 -0.685740 0.019449 -0.038040 -0.040860
string: finished bead 17 energy= -38.445009
string: running bead 18
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 6.8s
Starting SCF solution at 6.8s
Final RHF results
------------------
Total SCF energy = -38.496541402923
One-electron energy = -84.957596475028
Two-electron energy = 28.411436678669
Nuclear repulsion energy = 18.049618393437
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.006021 -0.013978 -0.910301 -0.097574 -0.274965 -3.794534
2 H -0.029195 -0.079927 -1.807550 0.100571 0.281009 3.922976
3 H 1.940603 0.001833 -0.663655 -0.032627 -0.002347 -0.041804
4 H -0.966772 -1.675902 -0.503311 0.015032 0.025449 -0.046844
5 H -0.971012 1.679741 -0.684955 0.014599 -0.029146 -0.039795
string: finished bead 18 energy= -38.496541
string: running bead 19
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 7.0s
Starting SCF solution at 7.0s
Final RHF results
------------------
Total SCF energy = -38.988031934780
One-electron energy = -83.980059639481
Two-electron energy = 28.051469066290
Nuclear repulsion energy = 16.940558638411
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.007338 -0.018251 -0.989398 -0.050456 -0.126140 -2.344224
2 H -0.029978 -0.074857 -2.041255 0.052800 0.132056 2.453015
3 H 1.940500 0.002009 -0.656262 -0.023977 -0.001961 -0.035766
4 H -0.967138 -1.675944 -0.503125 0.010782 0.018086 -0.037573
5 H -0.971170 1.679729 -0.684094 0.010851 -0.022042 -0.035452
string: finished bead 19 energy= -38.988032
string: running bead 20
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 7.1s
Starting SCF solution at 7.1s
Final RHF results
------------------
Total SCF energy = -39.362842003225
One-electron energy = -82.898452103662
Two-electron energy = 27.642381516035
Nuclear repulsion energy = 15.893228584402
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.008073 -0.020048 -1.043194 -0.025995 -0.061829 -1.239369
2 H -0.034339 -0.082525 -2.295310 0.027915 0.066410 1.330638
3 H 1.940882 0.001384 -0.647068 -0.017924 -0.001518 -0.030063
4 H -0.967365 -1.676250 -0.502211 0.007984 0.013420 -0.031339
5 H -0.970246 1.680121 -0.669834 0.008019 -0.016483 -0.029867
string: finished bead 20 energy= -39.362842
string: running bead 21
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 7.2s
Starting SCF solution at 7.2s
Final RHF results
------------------
Total SCF energy = -39.565010509864
One-electron energy = -81.911252304069
Two-electron energy = 27.251418930233
Nuclear repulsion energy = 15.094822863973
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.008686 -0.021929 -1.099173 -0.012943 -0.029664 -0.629263
2 H -0.038551 -0.090393 -2.550878 0.014397 0.033013 0.699744
3 H 1.941378 0.000546 -0.640521 -0.012154 -0.001105 -0.023256
4 H -0.967604 -1.676303 -0.501473 0.005341 0.008974 -0.024079
5 H -0.969064 1.680512 -0.659944 0.005359 -0.011218 -0.023146
string: finished bead 21 energy= -39.565011
string: running bead 22
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 7.3s
Starting SCF solution at 7.3s
Final RHF results
------------------
Total SCF energy = -39.669311839380
One-electron energy = -80.995550300392
Two-electron energy = 26.876137363315
Nuclear repulsion energy = 14.450101097696
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.009580 -0.023885 -1.155770 -0.005804 -0.012883 -0.287813
2 H -0.042917 -0.097884 -2.808137 0.006756 0.014999 0.334815
3 H 1.941553 -0.000229 -0.634297 -0.006444 -0.000698 -0.015546
4 H -0.967921 -1.676650 -0.500459 0.002743 0.004592 -0.015961
5 H -0.968446 1.680538 -0.650878 0.002749 -0.006009 -0.015495
string: finished bead 22 energy= -39.669312
string: running bead 23
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 7.4s
Starting SCF solution at 7.4s
Final RHF results
------------------
Total SCF energy = -39.715597183802
One-electron energy = -80.146491344135
Two-electron energy = 26.520226788072
Nuclear repulsion energy = 13.910667372262
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.009942 -0.025422 -1.211857 -0.001894 -0.004221 -0.099840
2 H -0.045145 -0.103832 -3.065875 0.002305 0.005132 0.121333
3 H 1.941753 -0.000865 -0.625730 -0.000709 -0.000303 -0.007155
4 H -0.968250 -1.676962 -0.499565 0.000148 0.000189 -0.007189
5 H -0.967851 1.680591 -0.641593 0.000149 -0.000798 -0.007149
string: finished bead 23 energy= -39.715597
string: running bead 24
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 7.5s
Starting SCF solution at 7.5s
Final RHF results
------------------
Total SCF energy = -39.726743330630
One-electron energy = -79.361739000389
Two-electron energy = 26.187269710137
Nuclear repulsion energy = 13.447725959622
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.010535 -0.027101 -1.269647 0.000000 -0.000000 -0.000000
2 H -0.048262 -0.110293 -3.325530 -0.000097 -0.000214 -0.005286
3 H 1.941932 -0.001482 -0.619865 0.005020 0.000066 0.001671
4 H -0.968489 -1.677218 -0.498648 -0.002463 -0.004243 0.001982
5 H -0.967323 1.680589 -0.634543 -0.002460 0.004391 0.001633
string: finished bead 24 energy= -39.726743
string: gmax,grms,xrms,xmax= 6.45872886146121 1.46477926702452
8.870949890164627E-002 1.32993401822663
@zts 1 0.088709 1.329934 -39.7267433 -38.0630154 -39.7267433 -36.9919639 -38.7494422 7.6
string: Path Energy # 1
string: 1 -39.7267433306689
string: 2 -39.7197907508612
string: 3 -39.6923225558801
string: 4 -39.6358863346973
string: 5 -39.5373362506318
string: 6 -39.3761307895104
string: 7 -39.1198986863233
string: 8 -38.7161550591881
string: 9 -38.4395262446233
string: 10 -37.6162359173972
string: 11 -37.0812598116127
string: 12 -37.3637968992664
string: 13 -38.0630154057140
string: 14 -37.4014255793987
string: 15 -36.9919638670859
string: 16 -37.5360390570231
string: 17 -38.4450088759394
string: 18 -38.4965414029229
string: 19 -38.9880319347804
string: 20 -39.3628420032248
string: 21 -39.5650105098635
string: 22 -39.6693118393802
string: 23 -39.7155971838015
string: 24 -39.7267433306298
string: iteration # 2
string: Damped Verlet step, stepsize= 0.200000000000000
string: running bead 1
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 7.6s
Starting SCF solution at 7.6s
Final RHF results
------------------
Total SCF energy = -39.726743335521
One-electron energy = -79.361741430571
Two-electron energy = 26.187270629828
Nuclear repulsion energy = 13.447727465222
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
2 H 0.000000 0.000000 2.057911 -0.000000 -0.000000 0.005291
3 H 1.940217 0.000000 -0.685970 0.004988 -0.000000 -0.001764
4 H -0.970110 -1.680278 -0.685970 -0.002494 -0.004320 -0.001764
5 H -0.970110 1.680278 -0.685970 -0.002494 0.004320 -0.001764
string: finished bead 1 energy= -39.726743
string: running bead 2
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 7.7s
Starting SCF solution at 7.7s
Final RHF results
------------------
Total SCF energy = -39.718340023859
One-electron energy = -80.177377771871
Two-electron energy = 26.536457248420
Nuclear repulsion energy = 13.922580499593
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000000 -0.000000 -0.137179 0.000001 0.000000 0.036647
2 H 0.000000 0.000000 1.771034 -0.000000 -0.000000 -0.083867
3 H 1.940218 0.000000 -0.685801 -0.009553 0.000000 0.015740
4 H -0.970110 -1.680279 -0.685801 0.004776 0.008273 0.015740
5 H -0.970110 1.680279 -0.685801 0.004776 -0.008273 0.015740
string: finished bead 2 energy= -39.718340
string: running bead 3
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 7.9s
Starting SCF solution at 7.9s
Final RHF results
------------------
Total SCF energy = -39.686888726579
One-electron energy = -80.981567443171
Two-electron energy = 26.883694079689
Nuclear repulsion energy = 14.410984636903
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000000 -0.000000 -0.274359 0.000001 0.000000 0.120183
2 H 0.000000 0.000000 1.484159 -0.000000 -0.000000 -0.214147
3 H 1.940219 0.000000 -0.685631 -0.023808 -0.000000 0.031321
4 H -0.970110 -1.680279 -0.685631 0.011904 0.020618 0.031321
5 H -0.970110 1.680279 -0.685631 0.011904 -0.020618 0.031321
string: finished bead 3 energy= -39.686889
string: running bead 4
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 8.0s
Starting SCF solution at 8.0s
Final RHF results
------------------
Total SCF energy = -39.625643089288
One-electron energy = -81.766708465517
Two-electron energy = 27.223079854184
Nuclear repulsion energy = 14.917985522045
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000000 -0.000000 -0.411542 0.000001 0.000000 0.271934
2 H -0.000000 0.000000 1.197286 0.000000 -0.000000 -0.406251
3 H 1.940219 0.000000 -0.685462 -0.036734 -0.000000 0.044772
4 H -0.970111 -1.680280 -0.685462 0.018367 0.031812 0.044772
5 H -0.970111 1.680280 -0.685462 0.018367 -0.031812 0.044772
string: finished bead 4 energy= -39.625643
string: running bead 5
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 8.1s
Starting SCF solution at 8.1s
Final RHF results
------------------
Total SCF energy = -39.524013955245
One-electron energy = -82.525443953505
Two-electron energy = 27.548114300592
Nuclear repulsion energy = 15.453315697668
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000000 -0.000000 -0.548728 0.000001 -0.000000 0.524142
2 H -0.000000 0.000000 0.910417 0.000000 0.000000 -0.692258
3 H 1.940220 0.000000 -0.685292 -0.047508 0.000000 0.056039
4 H -0.970111 -1.680280 -0.685292 0.023754 0.041143 0.056039
5 H -0.970111 1.680280 -0.685292 0.023754 -0.041143 0.056039
string: finished bead 5 energy= -39.524014
string: running bead 6
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 8.2s
Starting SCF solution at 8.2s
Final RHF results
------------------
Total SCF energy = -39.365441941690
One-electron energy = -83.252325483387
Two-electron energy = 27.853020069844
Nuclear repulsion energy = 16.033863471853
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000000 -0.000000 -0.685921 0.000001 0.000000 0.926500
2 H -0.000000 0.000000 0.623555 0.000000 -0.000000 -1.121557
3 H 1.940220 -0.000000 -0.685122 -0.055552 0.000000 0.065019
4 H -0.970111 -1.680281 -0.685122 0.027776 0.048109 0.065019
5 H -0.970111 1.680281 -0.685122 0.027776 -0.048109 0.065019
string: finished bead 6 energy= -39.365442
string: running bead 7
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 8.3s
Starting SCF solution at 8.3s
Final RHF results
------------------
Total SCF energy = -39.138252267904
One-electron energy = -83.907984492451
Two-electron energy = 28.120474336972
Nuclear repulsion energy = 16.649257887575
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000033 -0.000006 -0.823006 -0.001061 -0.017575 1.514796
2 H -0.000946 -0.014444 0.344908 0.000861 0.016006 -1.729115
3 H 1.940214 0.000029 -0.684888 -0.060234 -0.000081 0.071274
4 H -0.970147 -1.680258 -0.682649 0.030741 0.053132 0.073290
5 H -0.970124 1.680301 -0.684954 0.029693 -0.051482 0.069756
string: finished bead 7 energy= -39.138252
string: running bead 8
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 8.5s
Starting SCF solution at 8.5s
Final RHF results
------------------
Total SCF energy = -39.001056195093
One-electron energy = -84.115823599607
Two-electron energy = 28.216973046381
Nuclear repulsion energy = 16.897794358133
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000351 -0.000027 -0.930256 -0.025160 -0.338301 1.775398
2 H -0.016541 -0.218722 0.162179 0.015576 0.307199 -2.005002
3 H 1.940184 0.000336 -0.684031 -0.058984 -0.001739 0.072458
4 H -0.970542 -1.679866 -0.655992 0.045241 0.072923 0.106319
5 H -0.970184 1.680557 -0.684852 0.023327 -0.040083 0.050827
string: finished bead 8 energy= -39.001056
string: running bead 9
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 8.6s
Starting SCF solution at 8.6s
Final RHF results
------------------
Total SCF energy = -38.753472120810
One-electron energy = -84.586982441021
Two-electron energy = 28.422684767410
Nuclear repulsion energy = 17.410825552801
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000251 0.000394 -0.891879 -0.122748 -1.220020 2.066059
2 H -0.051698 -0.542635 -0.015109 0.063452 1.121482 -2.304939
3 H 1.940303 0.000335 -0.683730 -0.052475 -0.003145 0.063537
4 H -0.970808 -1.678957 -0.643742 0.094019 0.126126 0.159959
5 H -0.969871 1.680889 -0.685142 0.017752 -0.024443 0.015385
string: finished bead 9 energy= -38.753472
string: running bead 10
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 8.8s
Starting SCF solution at 8.8s
Final RHF results
------------------
Total SCF energy = -38.759060134997
One-electron energy = -84.443397355890
Two-electron energy = 28.451775481822
Nuclear repulsion energy = 17.232561739071
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000247 0.000430 -0.852053 -0.181762 -1.587282 1.309957
2 H -0.084759 -0.855803 -0.187179 0.007754 1.391804 -1.559864
3 H 1.940708 0.000827 -0.683739 -0.043228 -0.001987 0.053995
4 H -0.970839 -1.677611 -0.623512 0.199962 0.209406 0.206623
5 H -0.969278 1.681701 -0.685290 0.017274 -0.011942 -0.010711
string: finished bead 10 energy= -38.759060
string: running bead 11
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 8.9s
Starting SCF solution at 8.9s
Final RHF results
------------------
Total SCF energy = -38.887316137557
One-electron energy = -83.812230805414
Two-electron energy = 28.279038492517
Nuclear repulsion energy = 16.645876175340
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.001007 -0.000762 -0.807352 -0.169929 -1.192048 0.505692
2 H -0.116563 -1.164531 -0.348851 -0.260973 0.875252 -0.722126
3 H 1.940809 0.000960 -0.684108 -0.033538 0.002727 0.035074
4 H -0.970814 -1.676662 -0.588676 0.442328 0.316270 0.201004
5 H -0.969155 1.681869 -0.685221 0.022113 -0.002201 -0.019645
string: finished bead 11 energy= -38.887316
string: running bead 12
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 9.1s
Starting SCF solution at 9.1s
Final RHF results
------------------
Total SCF energy = -38.955358686844
One-electron energy = -83.001443815719
Two-electron energy = 27.959404440275
Nuclear repulsion energy = 16.086680688601
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.001290 -0.001038 -0.768888 -0.149718 -0.746246 0.147007
2 H -0.146213 -1.443298 -0.510965 -0.697426 0.414861 -0.169615
3 H 1.941160 0.001350 -0.683755 -0.028530 0.007594 0.007008
4 H -0.970727 -1.675985 -0.528957 0.845407 0.321285 0.025597
5 H -0.968784 1.682295 -0.685411 0.030267 0.002506 -0.009997
string: finished bead 12 energy= -38.955359
string: running bead 13
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 9.2s
Starting SCF solution at 9.2s
Final RHF results
------------------
Total SCF energy = -39.048093986798
One-electron energy = -82.222022701480
Two-electron energy = 27.617602540803
Nuclear repulsion energy = 15.556326173880
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.001677 -0.000674 -0.738422 -0.129301 -0.454361 0.038342
2 H -0.171520 -1.665654 -0.667079 -0.760734 0.339461 0.314771
3 H 1.941329 0.001488 -0.683248 -0.028800 0.007828 -0.017718
4 H -0.971162 -1.675907 -0.408001 0.881181 0.105864 -0.341932
5 H -0.968422 1.682779 -0.685519 0.037655 0.001209 0.006537
string: finished bead 13 energy= -39.048094
string: running bead 14
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 9.5s
Starting SCF solution at 9.5s
Final RHF results
------------------
Total SCF energy = -38.971330838531
One-electron energy = -83.378816467824
Two-electron energy = 28.107066457772
Nuclear repulsion energy = 16.300419171521
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.001920 -0.001227 -0.720269 -0.165585 -0.980479 -0.091500
2 H -0.142801 -1.344358 -0.822330 -0.325280 0.736938 0.448483
3 H 1.941096 0.001190 -0.683505 -0.030616 0.000224 -0.031147
4 H -0.968762 -1.672535 -0.399117 0.492843 0.243995 -0.344014
5 H -0.968328 1.683048 -0.685545 0.028639 -0.000678 0.018178
string: finished bead 14 energy= -38.971331
string: running bead 15
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 9.6s
Starting SCF solution at 9.6s
Final RHF results
------------------
Total SCF energy = -38.559402953050
One-electron energy = -84.865672438253
Two-electron energy = 28.659546482410
Nuclear repulsion energy = 17.646723002792
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.002628 -0.003091 -0.703174 -0.314687 -2.470902 -0.799360
2 H -0.109764 -0.976008 -0.976729 0.131889 2.308150 1.072587
3 H 1.940350 -0.000351 -0.683797 -0.034999 -0.007477 -0.042870
4 H -0.966588 -1.669951 -0.399405 0.198241 0.176291 -0.254697
5 H -0.968735 1.682093 -0.686276 0.019557 -0.006062 0.024340
string: finished bead 15 energy= -38.559403
string: running bead 16
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 9.7s
Starting SCF solution at 9.8s
Final RHF results
------------------
Total SCF energy = -38.425562695419
One-electron energy = -85.167029128090
Two-electron energy = 28.715508684979
Nuclear repulsion energy = 18.025957747692
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.003120 -0.004635 -0.686068 -0.347206 -2.853344 -1.451036
2 H -0.097399 -0.861364 -1.082148 0.228058 2.730994 1.709545
3 H 1.939445 -0.001364 -0.683927 -0.039251 -0.008562 -0.047359
4 H -0.965256 -1.668915 -0.399610 0.140749 0.141489 -0.232702
5 H -0.970082 1.680676 -0.687700 0.017650 -0.010577 0.021553
string: finished bead 16 energy= -38.425563
string: running bead 17
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 9.9s
Starting SCF solution at 9.9s
Final RHF results
------------------
Total SCF energy = -38.411877048496
One-electron energy = -85.242915393618
Two-electron energy = 28.647380536178
Nuclear repulsion energy = 18.183657808945
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.002240 -0.002899 -0.664720 -0.347444 -2.543000 -2.481179
2 H -0.089355 -0.673563 -1.281054 0.297463 2.476736 2.709948
3 H 1.939521 -0.001534 -0.683683 -0.045816 -0.007656 -0.050354
4 H -0.965544 -1.668900 -0.399402 0.078651 0.094997 -0.184283
5 H -0.970467 1.680315 -0.688786 0.017147 -0.021076 0.005868
string: finished bead 17 energy= -38.411877
string: running bead 18
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 10.0s
Starting SCF solution at 10.0s
Final RHF results
------------------
Total SCF energy = -38.635937522766
One-electron energy = -84.951127345883
Two-electron energy = 28.473527045488
Nuclear repulsion energy = 17.841662777629
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.001806 -0.001080 -0.641926 -0.234701 -1.130121 -2.920812
2 H -0.073731 -0.357055 -1.523936 0.232278 1.119111 3.111743
3 H 1.939579 -0.001676 -0.683316 -0.052116 -0.006042 -0.053533
4 H -0.965648 -1.669158 -0.399447 0.035076 0.054597 -0.109547
5 H -0.971061 1.679600 -0.690737 0.019462 -0.037545 -0.027850
string: finished bead 18 energy= -38.635938
string: running bead 19
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 10.1s
Starting SCF solution at 10.1s
Final RHF results
------------------
Total SCF energy = -38.677040268116
One-electron energy = -84.806065290442
Two-electron energy = 28.383630825541
Nuclear repulsion energy = 17.745394196785
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.008719 -0.013472 -0.775715 -0.187083 -0.518964 -3.118794
2 H -0.065534 -0.174184 -1.714725 0.192480 0.527638 3.273721
3 H 1.939262 -0.002636 -0.681213 -0.043237 -0.004453 -0.047598
4 H -0.966423 -1.669253 -0.398119 0.020037 0.033832 -0.066293
5 H -0.970843 1.679380 -0.690626 0.017803 -0.038053 -0.041035
string: finished bead 19 energy= -38.677040
string: running bead 20
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 10.3s
Starting SCF solution at 10.3s
Final RHF results
------------------
Total SCF energy = -38.909045770688
One-electron energy = -84.175819568550
Two-electron energy = 28.126187494001
Nuclear repulsion energy = 17.140586303861
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.014369 -0.027815 -0.934608 -0.117719 -0.252732 -2.557824
2 H -0.061549 -0.129339 -1.952441 0.122786 0.262425 2.672800
3 H 1.939278 -0.002374 -0.668267 -0.027261 -0.003277 -0.036859
4 H -0.966846 -1.669391 -0.397762 0.011136 0.018738 -0.042275
5 H -0.971210 1.679221 -0.689717 0.011059 -0.025154 -0.035842
string: finished bead 20 energy= -38.909046
string: running bead 21
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 10.4s
Starting SCF solution at 10.4s
Final RHF results
------------------
Total SCF energy = -39.375966883669
One-electron energy = -82.844693594634
Two-electron energy = 27.621430487266
Nuclear repulsion energy = 15.847296223699
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.016237 -0.035459 -1.018676 -0.048516 -0.110042 -1.196269
2 H -0.068000 -0.152196 -2.275946 0.052325 0.117890 1.286211
3 H 1.939551 -0.001734 -0.655179 -0.018138 -0.002578 -0.029117
4 H -0.967087 -1.669680 -0.397101 0.007139 0.011741 -0.032234
5 H -0.971288 1.679013 -0.688650 0.007190 -0.017012 -0.028591
string: finished bead 21 energy= -39.375967
string: running bead 22
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 10.7s
Starting SCF solution at 10.7s
Final RHF results
------------------
Total SCF energy = -39.607865990171
One-electron energy = -81.599018440314
Two-electron energy = 27.124658392836
Nuclear repulsion energy = 14.866494057307
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.018200 -0.040814 -1.090124 -0.018975 -0.043766 -0.492116
2 H -0.077881 -0.178960 -2.602481 0.021283 0.049176 0.554885
3 H 1.939968 -0.001493 -0.643495 -0.010460 -0.001726 -0.020258
4 H -0.967338 -1.669858 -0.396374 0.004017 0.006488 -0.022617
5 H -0.970598 1.679249 -0.678664 0.004135 -0.010172 -0.019894
string: finished bead 22 energy= -39.607866
string: running bead 23
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 10.8s
Starting SCF solution at 10.8s
Final RHF results
------------------
Total SCF energy = -39.703023001699
One-electron energy = -80.462601375770
Two-electron energy = 26.653466681813
Nuclear repulsion energy = 14.106111692258
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.020662 -0.046472 -1.164823 -0.005707 -0.012920 -0.157747
2 H -0.089634 -0.203230 -2.935541 0.006851 0.015730 0.189297
3 H 1.940110 -0.001574 -0.637759 -0.003027 -0.000838 -0.010113
4 H -0.967606 -1.670107 -0.395467 0.000863 0.001258 -0.011407
5 H -0.970182 1.679560 -0.672033 0.001019 -0.003230 -0.010030
string: finished bead 23 energy= -39.703023
string: running bead 24
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 10.9s
Starting SCF solution at 10.9s
Final RHF results
------------------
Total SCF energy = -39.726774021251
One-electron energy = -79.412866232027
Two-electron energy = 26.209065592613
Nuclear repulsion energy = 13.477026618163
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.022769 -0.049251 -1.231489 -0.000503 0.001759 0.006223
2 H -0.088053 -0.206254 -3.282341 0.000310 0.000218 -0.005039
3 H 1.939610 -0.002641 -0.632955 0.003035 -0.000293 -0.000807
4 H -0.967638 -1.670090 -0.395364 -0.001737 -0.003260 0.000764
5 H -0.969081 1.679080 -0.666907 -0.001105 0.001577 -0.001142
string: finished bead 24 energy= -39.726774
string: gmax,grms,xrms,xmax= 3.27372086499503 0.681354250478372
0.111768379575115 0.922361702814969
@zts 2 0.111768 0.922362 -39.7267433 -39.0480940 -39.7267740 -38.4118770 -39.1330628 11.1
string: Path Energy # 2
string: 1 -39.7267433355210
string: 2 -39.7183400238593
string: 3 -39.6868887265794
string: 4 -39.6256430892880
string: 5 -39.5240139552449
string: 6 -39.3654419416900
string: 7 -39.1382522679041
string: 8 -39.0010561950927
string: 9 -38.7534721208099
string: 10 -38.7590601349971
string: 11 -38.8873161375574
string: 12 -38.9553586868436
string: 13 -39.0480939867978
string: 14 -38.9713308385307
string: 15 -38.5594029530504
string: 16 -38.4255626954191
string: 17 -38.4118770484957
string: 18 -38.6359375227660
string: 19 -38.6770402681158
string: 20 -38.9090457706878
string: 21 -39.3759668836687
string: 22 -39.6078659901708
string: 23 -39.7030230016989
string: 24 -39.7267740212507
string: iteration # 3
string: Damped Verlet step, stepsize= 0.200000000000000
string: running bead 1
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 11.1s
Starting SCF solution at 11.1s
Final RHF results
------------------
Total SCF energy = -39.726743342823
One-electron energy = -79.361745112816
Two-electron energy = 26.187272046387
Nuclear repulsion energy = 13.447729723606
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
2 H 0.000000 0.000000 2.057911 -0.000000 -0.000000 0.005291
3 H 1.940217 0.000000 -0.685970 0.004988 -0.000000 -0.001763
4 H -0.970109 -1.680278 -0.685970 -0.002494 -0.004320 -0.001764
5 H -0.970109 1.680278 -0.685970 -0.002494 0.004320 -0.001764
string: finished bead 1 energy= -39.726743
string: running bead 2
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 11.2s
Starting SCF solution at 11.2s
Final RHF results
------------------
Total SCF energy = -39.717535437462
One-electron energy = -80.205367802265
Two-electron energy = 26.551611936355
Nuclear repulsion energy = 13.936220428447
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000000 -0.000000 -0.201775 0.000001 0.000000 -0.009017
2 H 0.000000 0.000000 1.747483 -0.000000 -0.000000 -0.058292
3 H 1.940219 0.000000 -0.685787 -0.017125 0.000000 0.022436
4 H -0.970110 -1.680279 -0.685787 0.008562 0.014830 0.022436
5 H -0.970110 1.680279 -0.685787 0.008562 -0.014830 0.022436
string: finished bead 2 energy= -39.717535
string: running bead 3
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 11.4s
Starting SCF solution at 11.4s
Final RHF results
------------------
Total SCF energy = -39.687139572704
One-electron energy = -80.945239776468
Two-electron energy = 26.881617699198
Nuclear repulsion energy = 14.376482504566
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000000 -0.000000 -0.403552 0.000001 0.000000 0.017169
2 H -0.000000 0.000000 1.437059 0.000000 -0.000000 -0.142471
3 H 1.940220 0.000000 -0.685604 -0.037138 -0.000000 0.041767
4 H -0.970111 -1.680280 -0.685604 0.018569 0.032162 0.041767
5 H -0.970111 1.680280 -0.685604 0.018569 -0.032162 0.041767
string: finished bead 3 energy= -39.687140
string: running bead 4
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 11.5s
Starting SCF solution at 11.6s
Final RHF results
------------------
Total SCF energy = -39.635937028388
One-electron energy = -81.555462375820
Two-electron energy = 27.163145690705
Nuclear repulsion energy = 14.756379656728
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000000 0.000000 -0.605335 0.000001 0.000000 0.084129
2 H -0.000000 0.000000 1.126640 0.000000 -0.000000 -0.253539
3 H 1.940222 0.000000 -0.685421 -0.051592 -0.000000 0.056470
4 H -0.970112 -1.680282 -0.685421 0.025796 0.044679 0.056470
5 H -0.970112 1.680282 -0.685421 0.025796 -0.044679 0.056470
string: finished bead 4 energy= -39.635937
string: running bead 5
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 11.7s
Starting SCF solution at 11.7s
Final RHF results
------------------
Total SCF energy = -39.563061051584
One-electron energy = -82.016669476473
Two-electron energy = 27.383005171929
Nuclear repulsion energy = 15.070603252960
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000000 0.000000 -0.807127 0.000001 0.000000 0.196246
2 H -0.000000 -0.000000 0.816230 0.000000 -0.000000 -0.399461
3 H 1.940223 0.000000 -0.685237 -0.058620 0.000000 0.067739
4 H -0.970112 -1.680283 -0.685237 0.029310 0.050766 0.067739
5 H -0.970112 1.680283 -0.685237 0.029310 -0.050766 0.067739
string: finished bead 5 energy= -39.563061
string: running bead 6
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 11.8s
Starting SCF solution at 11.8s
Final RHF results
------------------
Total SCF energy = -39.467401753627
One-electron energy = -82.308209113280
Two-electron energy = 27.527730307718
Nuclear repulsion energy = 15.313077051935
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000013 -0.000003 -1.009580 -0.000141 -0.002783 0.354656
2 H -0.000785 -0.011974 0.508093 0.000063 0.001777 -0.584850
3 H 1.940220 0.000024 -0.685027 -0.058232 -0.000103 0.076627
4 H -0.970143 -1.680273 -0.684098 0.029535 0.051050 0.077954
5 H -0.970123 1.680300 -0.685054 0.028775 -0.049942 0.075613
string: finished bead 6 energy= -39.467402
string: running bead 7
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 11.9s
Starting SCF solution at 11.9s
Final RHF results
------------------
Total SCF energy = -39.381792782575
One-electron energy = -82.346078817659
Two-electron energy = 27.559282312286
Nuclear repulsion energy = 15.405003722797
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000158 -0.000073 -1.168760 -0.005126 -0.066603 0.477380
2 H -0.014201 -0.190279 0.272653 -0.000135 0.044029 -0.724996
3 H 1.940204 0.000200 -0.684706 -0.051759 -0.002222 0.080006
4 H -0.970497 -1.680208 -0.672415 0.037146 0.060258 0.102495
5 H -0.970186 1.680424 -0.684940 0.019874 -0.035462 0.065114
string: finished bead 7 energy= -39.381793
string: running bead 8
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 12.0s
Starting SCF solution at 12.0s
Final RHF results
------------------
Total SCF energy = -39.325346269944
One-electron energy = -82.295276027970
Two-electron energy = 27.549120759352
Nuclear repulsion energy = 15.420808998674
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000233 0.000200 -1.213906 -0.024042 -0.216218 0.492663
2 H -0.045743 -0.546965 0.126314 -0.019077 0.135123 -0.745376
3 H 1.940188 0.000422 -0.684458 -0.043044 -0.004922 0.072405
4 H -0.971141 -1.680014 -0.656334 0.075715 0.100519 0.144018
5 H -0.970267 1.680659 -0.684928 0.010449 -0.014501 0.036291
string: finished bead 8 energy= -39.325346
string: running bead 9
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 12.2s
Starting SCF solution at 12.2s
Final RHF results
------------------
Total SCF energy = -39.248844817253
One-electron energy = -82.539475711120
Two-electron energy = 27.663433841604
Nuclear repulsion energy = 15.627197052263
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.000177 0.001498 -1.103728 -0.060834 -0.408082 0.478951
2 H -0.089701 -0.925737 0.003288 -0.085890 0.244252 -0.747802
3 H 1.940199 0.000444 -0.684579 -0.039599 -0.002523 0.056871
4 H -0.971719 -1.679615 -0.655020 0.172928 0.172843 0.209836
5 H -0.970295 1.680937 -0.684971 0.013394 -0.006490 0.002144
string: finished bead 9 energy= -39.248845
string: running bead 10
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 12.3s
Starting SCF solution at 12.3s
Final RHF results
------------------
Total SCF energy = -39.187696802110
One-electron energy = -82.223141666381
Two-electron energy = 27.557850515811
Nuclear repulsion energy = 15.477594348461
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.000951 0.002595 -1.025608 -0.089605 -0.412272 0.273314
2 H -0.133513 -1.322143 -0.161887 -0.318171 0.168440 -0.591224
3 H 1.940531 0.000440 -0.684777 -0.033200 0.003627 0.036738
4 H -0.972728 -1.679542 -0.654367 0.419935 0.240157 0.303272
5 H -0.970151 1.681365 -0.685450 0.021042 0.000048 -0.022100
string: finished bead 10 energy= -39.187697
string: running bead 11
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 12.4s
Starting SCF solution at 12.4s
Final RHF results
------------------
Total SCF energy = -39.152949501624
One-electron energy = -81.600185599881
Two-electron energy = 27.332920380246
Nuclear repulsion energy = 15.114315718010
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.001565 0.003095 -0.951360 -0.103074 -0.303054 0.126704
2 H -0.127434 -1.715545 -0.340480 -0.611882 0.209726 -0.396415
3 H 1.940913 0.000762 -0.685052 -0.030181 0.007947 0.017619
4 H -0.973560 -1.678966 -0.653104 0.713360 0.082447 0.282325
5 H -0.970076 1.682108 -0.685721 0.031776 0.002934 -0.030233
string: finished bead 11 energy= -39.152950
string: running bead 12
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 12.6s
Starting SCF solution at 12.6s
Final RHF results
------------------
Total SCF energy = -39.196259677808
One-electron energy = -80.871784218876
Two-electron energy = 27.087171489904
Nuclear repulsion energy = 14.588353051164
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.001545 0.004177 -0.883000 -0.122067 -0.203584 0.063414
2 H -0.138693 -2.094317 -0.555031 -0.502023 0.322755 -0.094745
3 H 1.940840 0.000756 -0.685301 -0.027796 0.010598 0.000069
4 H -0.976270 -1.679276 -0.645839 0.608443 -0.132133 0.051823
5 H -0.969861 1.682184 -0.685822 0.043442 0.002363 -0.020561
string: finished bead 12 energy= -39.196260
string: running bead 13
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 12.7s
Starting SCF solution at 12.7s
Final RHF results
------------------
Total SCF energy = -39.270807114952
One-electron energy = -80.286790261477
Two-electron energy = 26.889424357165
Nuclear repulsion energy = 14.126558789361
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.000537 0.004618 -0.824170 -0.121895 -0.131448 0.047621
2 H -0.160867 -2.347217 -0.722299 -0.245085 0.217629 0.102128
3 H 1.941032 0.001235 -0.684965 -0.027240 0.010893 -0.014238
4 H -0.980211 -1.682531 -0.502430 0.343761 -0.096187 -0.136738
5 H -0.969444 1.683035 -0.686235 0.050459 -0.000887 0.001227
string: finished bead 13 energy= -39.270807
string: running bead 14
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 12.8s
Starting SCF solution at 12.8s
Final RHF results
------------------
Total SCF energy = -39.284485423919
One-electron energy = -80.521603057884
Two-electron energy = 26.961566482462
Nuclear repulsion energy = 14.275551151503
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000611 0.002269 -0.771742 -0.104826 -0.116740 0.032763
2 H -0.154167 -2.221145 -0.845688 -0.247550 0.194194 0.220938
3 H 1.941301 0.001018 -0.685041 -0.029449 0.007763 -0.023343
4 H -0.979140 -1.684947 -0.392740 0.333612 -0.082094 -0.247421
5 H -0.969754 1.683294 -0.686193 0.048213 -0.003124 0.017064
string: finished bead 14 energy= -39.284485
string: running bead 15
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 12.9s
Starting SCF solution at 13.0s
Final RHF results
------------------
Total SCF energy = -39.226139787972
One-electron energy = -81.711358529540
Two-electron energy = 27.406622581466
Nuclear repulsion energy = 15.078596160102
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.002379 -0.001086 -0.730676 -0.096094 -0.276042 -0.018967
2 H -0.143006 -1.773281 -0.967364 -0.350370 0.246110 0.421390
3 H 1.940133 -0.000677 -0.685627 -0.032691 0.002693 -0.034529
4 H -0.976517 -1.683876 -0.392486 0.440702 0.030809 -0.391606
5 H -0.970246 1.683166 -0.686464 0.038453 -0.003570 0.023712
string: finished bead 15 energy= -39.226140
string: running bead 16
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 13.1s
Starting SCF solution at 13.1s
Final RHF results
------------------
Total SCF energy = -39.169306288359
One-electron energy = -82.831459292106
Two-electron energy = 27.832781774309
Nuclear repulsion energy = 15.829371229438
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.003284 -0.003996 -0.673414 -0.114070 -0.626945 -0.211764
2 H -0.145293 -1.393026 -1.103216 -0.176305 0.493844 0.601037
3 H 1.939678 -0.000932 -0.686053 -0.037005 -0.002284 -0.045027
4 H -0.972150 -1.679343 -0.388734 0.298247 0.142683 -0.370053
5 H -0.969606 1.682458 -0.686890 0.029133 -0.007298 0.025806
string: finished bead 16 energy= -39.169306
string: running bead 17
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 13.2s
Starting SCF solution at 13.2s
Final RHF results
------------------
Total SCF energy = -39.249624827037
One-electron energy = -83.036558084573
Two-electron energy = 27.857615705308
Nuclear repulsion energy = 15.929317552228
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.001476 0.001665 -0.547295 -0.103800 -0.618333 -0.443514
2 H -0.139485 -1.144765 -1.312345 -0.011599 0.535020 0.758552
3 H 1.939656 -0.000801 -0.686305 -0.045730 -0.007054 -0.053242
4 H -0.966347 -1.669299 -0.308737 0.136913 0.107144 -0.277195
5 H -0.969762 1.682335 -0.687006 0.024217 -0.016777 0.015399
string: finished bead 17 energy= -39.249625
string: running bead 18
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 13.3s
Starting SCF solution at 13.3s
Final RHF results
------------------
Total SCF energy = -39.266331266427
One-electron energy = -83.263406021449
Two-electron energy = 27.907091922563
Nuclear repulsion energy = 16.089982832459
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.001238 0.008501 -0.428937 -0.104207 -0.551817 -0.749303
2 H -0.124417 -0.783817 -1.465972 0.062926 0.499792 1.009892
3 H 1.939763 -0.001629 -0.686376 -0.050956 -0.008707 -0.059830
4 H -0.966785 -1.669239 -0.309180 0.072632 0.086990 -0.189978
5 H -0.969657 1.681753 -0.687429 0.019605 -0.026258 -0.010781
string: finished bead 18 energy= -39.266331
string: running bead 19
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 13.5s
Starting SCF solution at 13.5s
Final RHF results
------------------
Total SCF energy = -39.251494790938
One-electron energy = -83.522297593741
Two-electron energy = 27.975710891925
Nuclear repulsion energy = 16.295091910878
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.002426 0.002468 -0.467643 -0.108917 -0.418748 -1.081626
2 H -0.110156 -0.455199 -1.620840 0.102864 0.405277 1.302875
3 H 1.939875 -0.001536 -0.686200 -0.053019 -0.007789 -0.061218
4 H -0.966039 -1.668789 -0.302605 0.039232 0.060259 -0.124640
5 H -0.969878 1.681252 -0.687397 0.019840 -0.038998 -0.035391
string: finished bead 19 energy= -39.251495
string: running bead 20
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 13.6s
Starting SCF solution at 13.6s
Final RHF results
------------------
Total SCF energy = -39.185214014864
One-electron energy = -83.776831653852
Two-electron energy = 28.029720250369
Nuclear repulsion energy = 16.561897388619
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.010591 -0.014941 -0.663244 -0.119604 -0.287386 -1.531842
2 H -0.098707 -0.233778 -1.806440 0.126974 0.299718 1.706085
3 H 1.939537 -0.002848 -0.682639 -0.047576 -0.005901 -0.052741
4 H -0.966627 -1.668469 -0.296841 0.021332 0.036062 -0.075164
5 H -0.969985 1.680948 -0.687226 0.018874 -0.042492 -0.046338
string: finished bead 20 energy= -39.185214
string: running bead 21
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 13.7s
Starting SCF solution at 13.7s
Final RHF results
------------------
Total SCF energy = -39.306788682805
One-electron energy = -83.227795214541
Two-electron energy = 27.785161044087
Nuclear repulsion energy = 16.135845487649
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.014408 -0.029940 -0.870083 -0.081167 -0.167296 -1.331516
2 H -0.093393 -0.189469 -2.079565 0.093765 0.187712 1.453221
3 H 1.940411 -0.003253 -0.665925 -0.032964 -0.004787 -0.039333
4 H -0.967007 -1.667986 -0.292537 0.008424 0.014102 -0.044342
5 H -0.970066 1.680864 -0.687038 0.011942 -0.029731 -0.038031
string: finished bead 21 energy= -39.306789
string: running bead 22
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 13.8s
Starting SCF solution at 13.8s
Final RHF results
------------------
Total SCF energy = -39.581795409635
One-electron energy = -81.870148710888
Two-electron energy = 27.241244752539
Nuclear repulsion energy = 15.047108548713
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.016982 -0.037855 -0.988064 -0.025455 -0.060968 -0.539230
2 H -0.108986 -0.240898 -2.456406 0.038004 0.081673 0.623324
3 H 1.940898 -0.002049 -0.655969 -0.022200 -0.003897 -0.028215
4 H -0.966616 -1.667397 -0.290679 0.002143 0.003261 -0.029453
5 H -0.970735 1.680922 -0.686552 0.007507 -0.020068 -0.026425
string: finished bead 22 energy= -39.581795
string: running bead 23
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 13.9s
Starting SCF solution at 13.9s
Final RHF results
------------------
Total SCF energy = -39.699445309652
One-electron energy = -80.564874999951
Two-electron energy = 26.698339216417
Nuclear repulsion energy = 14.167090473881
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.020201 -0.045520 -1.097417 0.000255 -0.004448 -0.155543
2 H -0.132493 -0.297227 -2.845666 0.011284 0.023765 0.198150
3 H 1.940899 -0.001394 -0.650386 -0.011815 -0.002709 -0.015231
4 H -0.966523 -1.667517 -0.290039 -0.003187 -0.005739 -0.013714
5 H -0.971173 1.680650 -0.683907 0.003463 -0.010869 -0.013662
string: finished bead 23 energy= -39.699445
string: running bead 24
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 14.0s
Starting SCF solution at 14.0s
Final RHF results
------------------
Total SCF energy = -39.726327455268
One-electron energy = -79.534186039760
Two-electron energy = 26.260829219314
Nuclear repulsion energy = 13.547029365178
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.034706 -0.091255 -1.199577 0.001243 -0.012723 -0.008133
2 H -0.183304 -0.395505 -3.194664 -0.001496 -0.002669 0.012650
3 H 1.937871 -0.001153 -0.646747 0.002280 0.001714 0.000566
4 H -0.959500 -1.650814 -0.285316 0.001814 0.004801 -0.008434
5 H -0.969410 1.677515 -0.679053 -0.003840 0.008877 0.003350
string: finished bead 24 energy= -39.726327
string: gmax,grms,xrms,xmax= 1.70608477907207 0.273288190897346
0.108228457171496 0.949315426685221
@zts 3 0.108228 0.949315 -39.7267433 -39.2708071 -39.7263275 -39.1529495 -39.3961862 14.1
string: Path Energy # 3
string: 1 -39.7267433428232
string: 2 -39.7175354374625
string: 3 -39.6871395727038
string: 4 -39.6359370283876
string: 5 -39.5630610515845
string: 6 -39.4674017536272
string: 7 -39.3817927825751
string: 8 -39.3253462699444
string: 9 -39.2488448172530
string: 10 -39.1876968021099
string: 11 -39.1529495016243
string: 12 -39.1962596778076
string: 13 -39.2708071149516
string: 14 -39.2844854239186
string: 15 -39.2261397879724
string: 16 -39.1693062883594
string: 17 -39.2496248270367
string: 18 -39.2663312664268
string: 19 -39.2514947909376
string: 20 -39.1852140148644
string: 21 -39.3067886828055
string: 22 -39.5817954096354
string: 23 -39.6994453096525
string: 24 -39.7263274552680
string: iteration # 4
string: Damped Verlet step, stepsize= 0.200000000000000
string: running bead 1
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 14.2s
Starting SCF solution at 14.2s
Final RHF results
------------------
Total SCF energy = -39.726743352606
One-electron energy = -79.361750022418
Two-electron energy = 26.187273935062
Nuclear repulsion energy = 13.447732734749
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000
2 H 0.000000 0.000000 2.057910 -0.000000 -0.000000 0.005290
3 H 1.940216 0.000000 -0.685970 0.004988 -0.000000 -0.001763
4 H -0.970109 -1.680277 -0.685970 -0.002494 -0.004320 -0.001764
5 H -0.970109 1.680277 -0.685970 -0.002494 0.004320 -0.001764
string: finished bead 1 energy= -39.726743
string: running bead 2
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 14.2s
Starting SCF solution at 14.2s
Final RHF results
------------------
Total SCF energy = -39.714263299123
One-electron energy = -80.299217894371
Two-electron energy = 26.594280978399
Nuclear repulsion energy = 13.990673616850
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000000 -0.000000 -0.248028 0.000001 0.000000 -0.023401
2 H 0.000000 0.000000 1.704103 -0.000000 -0.000000 -0.057750
3 H 1.940220 0.000000 -0.685762 -0.022213 0.000000 0.027050
4 H -0.970111 -1.680280 -0.685762 0.011106 0.019236 0.027050
5 H -0.970111 1.680280 -0.685762 0.011106 -0.019236 0.027050
string: finished bead 2 energy= -39.714263
string: running bead 3
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 14.5s
Starting SCF solution at 14.5s
Final RHF results
------------------
Total SCF energy = -39.678497602359
One-electron energy = -80.743656302409
Two-electron energy = 26.813443940385
Nuclear repulsion energy = 14.251714759665
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000000 -0.000000 -0.555921 0.000001 0.000000 -0.087968
2 H -0.000000 0.000000 1.410055 0.000000 -0.000000 -0.061672
3 H 1.940223 0.000000 -0.685589 -0.049139 -0.000000 0.049880
4 H -0.970112 -1.680283 -0.685589 0.024569 0.042555 0.049880
5 H -0.970112 1.680283 -0.685589 0.024569 -0.042555 0.049880
string: finished bead 3 energy= -39.678498
string: running bead 4
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 14.6s
Starting SCF solution at 14.6s
Final RHF results
------------------
Total SCF energy = -39.627404987896
One-electron energy = -80.998012635293
Two-electron energy = 26.960887134194
Nuclear repulsion energy = 14.409720513204
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000000 0.000000 -0.833892 0.000001 0.000000 -0.079044
2 H -0.000000 0.000000 1.086139 0.000000 -0.000000 -0.107912
3 H 1.940225 0.000000 -0.685398 -0.057441 -0.000000 0.062319
4 H -0.970114 -1.680285 -0.685398 0.028720 0.049745 0.062319
5 H -0.970114 1.680285 -0.685398 0.028720 -0.049745 0.062319
string: finished bead 4 energy= -39.627405
string: running bead 5
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 14.8s
Starting SCF solution at 14.8s
Final RHF results
------------------
Total SCF energy = -39.565599508518
One-electron energy = -80.926305853734
Two-electron energy = 26.967825493145
Nuclear repulsion energy = 14.392880852071
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000002 -0.000000 -1.112024 0.000011 0.000003 -0.049794
2 H -0.000273 -0.004159 0.762720 -0.000021 -0.000230 -0.162337
3 H 1.940226 0.000008 -0.685202 -0.050298 -0.000032 0.070685
4 H -0.970125 -1.680285 -0.685041 0.025247 0.043701 0.071022
5 H -0.970118 1.680293 -0.685207 0.025061 -0.043442 0.070424
string: finished bead 5 energy= -39.565600
string: running bead 6
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 14.9s
Starting SCF solution at 14.9s
Final RHF results
------------------
Total SCF energy = -39.499419482101
One-electron energy = -80.590235461195
Two-electron energy = 26.846283306797
Nuclear repulsion energy = 14.244532672297
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000043 -0.000017 -1.370309 -0.000203 -0.005269 -0.010533
2 H -0.004152 -0.093917 0.459962 -0.000542 -0.002399 -0.219685
3 H 1.940218 0.000115 -0.684963 -0.034934 -0.001116 0.076290
4 H -0.970312 -1.680261 -0.681711 0.021033 0.035122 0.082817
5 H -0.970159 1.680367 -0.685032 0.014647 -0.026339 0.071111
string: finished bead 6 energy= -39.499419
string: running bead 7
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 15.1s
Starting SCF solution at 15.1s
Final RHF results
------------------
Total SCF energy = -39.445675710494
One-electron energy = -80.294348810779
Two-electron energy = 26.719448517076
Nuclear repulsion energy = 14.129224583209
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000027 0.000155 -1.511048 -0.007100 -0.050554 0.038621
2 H -0.020812 -0.472664 0.241888 -0.012703 0.000368 -0.266549
3 H 1.940258 0.000455 -0.684668 -0.021052 -0.005600 0.072289
4 H -0.970980 -1.680146 -0.669422 0.041565 0.055224 0.102550
5 H -0.970213 1.680649 -0.684978 -0.000711 0.000562 0.053088
string: finished bead 7 energy= -39.445676
string: running bead 8
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 15.2s
Starting SCF solution at 15.2s
Final RHF results
------------------
Total SCF energy = -39.397374117674
One-electron energy = -80.408199497231
Two-electron energy = 26.753183593582
Nuclear repulsion energy = 14.257641785975
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.001365 0.002681 -1.453918 -0.031401 -0.129418 0.106586
2 H -0.057418 -0.984102 0.097208 -0.080304 -0.000931 -0.319439
3 H 1.940479 0.000892 -0.684217 -0.013501 -0.005223 0.052274
4 H -0.971710 -1.679862 -0.664685 0.128350 0.118926 0.143850
5 H -0.970158 1.681189 -0.685178 -0.003144 0.016646 0.016729
string: finished bead 8 energy= -39.397374
string: running bead 9
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 15.3s
Starting SCF solution at 15.3s
Final RHF results
------------------
Total SCF energy = -39.334497954856
One-electron energy = -80.655244169406
Two-electron energy = 26.859488012980
Nuclear repulsion energy = 14.461258201569
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.001151 0.002739 -1.289622 -0.059559 -0.175865 0.133365
2 H -0.097778 -1.404919 -0.005222 -0.224755 0.007362 -0.382977
3 H 1.940803 0.001215 -0.684495 -0.017292 0.000488 0.032442
4 H -0.972496 -1.679737 -0.664153 0.293364 0.153554 0.234763
5 H -0.970250 1.681752 -0.685572 0.008242 0.014460 -0.017593
string: finished bead 9 energy= -39.334498
string: running bead 10
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 15.5s
Starting SCF solution at 15.6s
Final RHF results
------------------
Total SCF energy = -39.283121988357
One-electron energy = -80.331217697038
Two-electron energy = 26.748311260222
Nuclear repulsion energy = 14.299784448459
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.001529 0.002686 -1.172421 -0.087442 -0.168851 0.116233
2 H -0.128982 -1.864254 -0.144227 -0.363665 0.127214 -0.352886
3 H 1.941635 0.001941 -0.684818 -0.019125 0.005919 0.013807
4 H -0.973524 -1.680200 -0.663807 0.448677 0.024991 0.262149
5 H -0.970348 1.682408 -0.685967 0.021554 0.010727 -0.039303
string: finished bead 10 energy= -39.283122
string: running bead 11
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 15.8s
Starting SCF solution at 15.8s
Final RHF results
------------------
Total SCF energy = -39.310271655702
One-electron energy = -79.798481061665
Two-electron energy = 26.613459033338
Nuclear repulsion energy = 13.874750372625
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.002175 0.001952 -1.061674 -0.107192 -0.139891 0.098467
2 H -0.121453 -2.326188 -0.298926 -0.194176 0.156370 -0.156820
3 H 1.942703 0.003162 -0.685247 -0.022993 0.008180 0.003206
4 H -0.974478 -1.680266 -0.663668 0.290391 -0.029364 0.102692
5 H -0.970290 1.683007 -0.686749 0.033970 0.004705 -0.047545
string: finished bead 11 energy= -39.310272
string: running bead 12
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 15.9s
Starting SCF solution at 15.9s
Final RHF results
------------------
Total SCF energy = -39.327018413431
One-electron energy = -79.216051955132
Two-electron energy = 26.475557311519
Nuclear repulsion energy = 13.413476230181
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.002269 0.004062 -0.961569 -0.116394 -0.119178 0.086502
2 H -0.126517 -2.766823 -0.481219 -0.032954 0.033115 -0.058146
3 H 1.942885 0.003475 -0.685513 -0.026971 0.009826 -0.001903
4 H -0.979845 -1.679242 -0.655726 0.133088 0.079348 0.022202
5 H -0.970036 1.683402 -0.687015 0.043231 -0.003111 -0.048655
string: finished bead 12 energy= -39.327018
string: running bead 13
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 16.1s
Starting SCF solution at 16.1s
Final RHF results
------------------
Total SCF energy = -39.325659184643
One-electron energy = -78.793444196556
Two-electron energy = 26.359507967738
Nuclear repulsion energy = 13.108277044175
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.005407 0.011997 -0.913084 -0.105335 -0.052044 0.037489
2 H -0.145563 -3.029033 -0.798712 0.006073 -0.035706 0.053871
3 H 1.943231 0.003690 -0.685865 -0.024919 0.012572 -0.016284
4 H -0.986222 -1.682882 -0.514412 0.069581 0.082194 -0.094796
5 H -0.969580 1.683792 -0.687515 0.054600 -0.007015 0.019721
string: finished bead 13 energy= -39.325659
string: running bead 14
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 16.3s
Starting SCF solution at 16.3s
Final RHF results
------------------
Total SCF energy = -39.347320937876
One-electron energy = -79.060359916014
Two-electron energy = 26.410392812915
Nuclear repulsion energy = 13.302646165223
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.002094 0.005680 -0.788045 -0.085500 -0.026767 0.016506
2 H -0.142861 -2.856563 -0.932516 -0.013800 -0.009439 0.086772
3 H 1.943277 0.003780 -0.686070 -0.031024 0.009899 -0.019046
4 H -0.984824 -1.691325 -0.402661 0.078172 0.038351 -0.120179
5 H -0.970850 1.684508 -0.689709 0.052152 -0.012044 0.035947
string: finished bead 14 energy= -39.347321
string: running bead 15
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 16.4s
Starting SCF solution at 16.4s
Final RHF results
------------------
Total SCF energy = -39.341753594176
One-electron energy = -80.109261644351
Two-electron energy = 26.797379460266
Nuclear repulsion energy = 13.970128589909
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000647 0.002397 -0.716131 -0.089497 -0.057662 0.014763
2 H -0.139275 -2.350187 -1.038720 -0.119756 0.082460 0.191050
3 H 1.941851 0.002985 -0.686643 -0.032144 0.006679 -0.026131
4 H -0.982528 -1.693992 -0.402814 0.194024 -0.024583 -0.212338
5 H -0.970091 1.686589 -0.692648 0.047373 -0.006893 0.032657
string: finished bead 15 energy= -39.341754
string: running bead 16
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 16.6s
Starting SCF solution at 16.6s
Final RHF results
------------------
Total SCF energy = -39.335506125831
One-electron energy = -81.162927670193
Two-electron energy = 27.171596060694
Nuclear repulsion energy = 14.655825483668
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.002178 -0.001305 -0.646312 -0.075044 -0.129471 -0.023715
2 H -0.137340 -1.874309 -1.196009 -0.184659 0.113458 0.355564
3 H 1.941148 0.002444 -0.686548 -0.036294 0.001763 -0.038265
4 H -0.977645 -1.689996 -0.401880 0.257999 0.022222 -0.327278
5 H -0.969627 1.684963 -0.693677 0.037999 -0.007973 0.033694
string: finished bead 16 energy= -39.335506
string: running bead 17
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 16.9s
Starting SCF solution at 16.9s
Final RHF results
------------------
Total SCF energy = -39.419244761098
One-electron energy = -81.297333116225
Two-electron energy = 27.180228560760
Nuclear repulsion energy = 14.697859794367
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.002158 0.002005 -0.470356 -0.053798 -0.103134 -0.044880
2 H -0.127796 -1.624927 -1.383674 -0.081320 0.057445 0.336211
3 H 1.941475 0.002638 -0.686232 -0.040870 -0.004430 -0.047260
4 H -0.969812 -1.679184 -0.295643 0.146470 0.061352 -0.273336
5 H -0.969933 1.683854 -0.694235 0.029517 -0.011233 0.029264
string: finished bead 17 energy= -39.419245
string: running bead 18
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 17.1s
Starting SCF solution at 17.1s
Final RHF results
------------------
Total SCF energy = -39.453076792158
One-electron energy = -81.434995023552
Two-electron energy = 27.201604654805
Nuclear repulsion energy = 14.780313576589
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.001035 0.008366 -0.275140 -0.049938 -0.127041 -0.081483
2 H -0.154420 -1.252076 -1.505445 -0.038138 0.050563 0.352552
3 H 1.941725 0.002052 -0.686691 -0.036415 -0.005957 -0.053779
4 H -0.969711 -1.679130 -0.295536 0.105868 0.090866 -0.223029
5 H -0.970573 1.682699 -0.695454 0.018622 -0.008431 0.005739
string: finished bead 18 energy= -39.453077
string: running bead 19
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 17.3s
Starting SCF solution at 17.3s
Final RHF results
------------------
Total SCF energy = -39.488747188845
One-electron energy = -81.682825782084
Two-electron energy = 27.285479178848
Nuclear repulsion energy = 14.908599414391
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.003193 0.007404 -0.197037 -0.042837 -0.120232 -0.145953
2 H -0.138379 -0.754283 -1.660486 0.008459 0.067900 0.393510
3 H 1.941805 0.002084 -0.686908 -0.037290 -0.007655 -0.066167
4 H -0.970138 -1.679348 -0.294718 0.058263 0.078072 -0.151405
5 H -0.970406 1.682485 -0.695772 0.013404 -0.018085 -0.029985
string: finished bead 19 energy= -39.488747
string: running bead 20
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 17.4s
Starting SCF solution at 17.4s
Final RHF results
------------------
Total SCF energy = -39.480952223510
One-electron energy = -82.419163028644
Two-electron energy = 27.553716547481
Nuclear repulsion energy = 15.384494257653
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.004690 0.001997 -0.355169 -0.052925 -0.135701 -0.396859
2 H -0.132810 -0.414926 -1.780840 0.048515 0.129398 0.618822
3 H 1.941645 0.001041 -0.684111 -0.048161 -0.008156 -0.064995
4 H -0.964677 -1.669657 -0.214268 0.034087 0.054767 -0.107799
5 H -0.970447 1.682345 -0.695604 0.018484 -0.040307 -0.049169
string: finished bead 20 energy= -39.480952
string: running bead 21
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 17.6s
Starting SCF solution at 17.6s
Final RHF results
------------------
Total SCF energy = -39.475949052851
One-electron energy = -82.692855414063
Two-electron energy = 27.615109926011
Nuclear repulsion energy = 15.601796435201
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.010695 -0.017846 -0.639265 -0.053193 -0.112631 -0.660841
2 H -0.122682 -0.257824 -2.013036 0.067268 0.136996 0.829449
3 H 1.941395 -0.001486 -0.679622 -0.047843 -0.007219 -0.052575
4 H -0.965246 -1.668538 -0.199610 0.015909 0.026620 -0.066677
5 H -0.970771 1.682184 -0.695359 0.017859 -0.043766 -0.049355
string: finished bead 21 energy= -39.475949
string: running bead 22
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 17.7s
Starting SCF solution at 17.7s
Final RHF results
------------------
Total SCF energy = -39.604315404259
One-electron energy = -81.809882813054
Two-electron energy = 27.230682468643
Nuclear repulsion energy = 14.974884940153
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.015373 -0.032355 -0.857222 -0.019639 -0.046562 -0.395642
2 H -0.137207 -0.282323 -2.375490 0.040353 0.079826 0.506962
3 H 1.941571 -0.002533 -0.672619 -0.035346 -0.005992 -0.037238
4 H -0.966151 -1.668426 -0.198172 0.002781 0.004296 -0.038876
5 H -0.970909 1.682327 -0.694783 0.011851 -0.031569 -0.035207
string: finished bead 22 energy= -39.604315
string: running bead 23
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 17.8s
Starting SCF solution at 17.8s
Final RHF results
------------------
Total SCF energy = -39.703797735995
One-electron energy = -80.516441192018
Two-electron energy = 26.681875722553
Nuclear repulsion energy = 14.130767733470
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.020926 -0.043512 -1.020318 0.008394 0.010988 -0.101744
2 H -0.176751 -0.376251 -2.795784 0.012081 0.022642 0.158179
3 H 1.941399 -0.003455 -0.670965 -0.021408 -0.004424 -0.020702
4 H -0.965708 -1.665625 -0.196492 -0.005603 -0.009933 -0.017596
5 H -0.971145 1.681879 -0.694186 0.006536 -0.019273 -0.018138
string: finished bead 23 energy= -39.703798
string: running bead 24
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 17.9s
Starting SCF solution at 17.9s
Final RHF results
------------------
Total SCF energy = -39.726731333545
One-electron energy = -79.411676151307
Two-electron energy = 26.208583799706
Nuclear repulsion energy = 13.476361018056
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.045940 -0.089406 -1.172245 0.001762 0.004215 0.003651
2 H -0.185210 -0.386023 -3.200198 0.001323 0.000138 -0.003356
3 H 1.937497 -0.002734 -0.667113 0.001427 -0.000063 -0.002317
4 H -0.958860 -1.651925 -0.184574 -0.003604 -0.005877 0.002919
5 H -0.966763 1.676738 -0.688144 -0.000908 0.001587 -0.000898
string: finished bead 24 energy= -39.726731
string: gmax,grms,xrms,xmax= 0.829448664869894 0.122266591670363
9.919767590981736E-002 0.793927108667255
@zts 4 0.099198 0.793927 -39.7267434 -39.3256592 -39.7267313 -39.2831220 -39.4838726 18.0
string: Path Energy # 4
string: 1 -39.7267433526063
string: 2 -39.7142632991226
string: 3 -39.6784976023589
string: 4 -39.6274049878959
string: 5 -39.5655995085178
string: 6 -39.4994194821014
string: 7 -39.4456757104939
string: 8 -39.3973741176742
string: 9 -39.3344979548565
string: 10 -39.2831219883568
string: 11 -39.3102716557016
string: 12 -39.3270184134314
string: 13 -39.3256591846431
string: 14 -39.3473209378762
string: 15 -39.3417535941758
string: 16 -39.3355061258310
string: 17 -39.4192447610978
string: 18 -39.4530767921579
string: 19 -39.4887471888449
string: 20 -39.4809522235101
string: 21 -39.4759490528507
string: 22 -39.6043154042585
string: 23 -39.7037977359953
string: 24 -39.7267313335450
string: iteration # 5
string: Damped Verlet step, stepsize= 0.200000000000000
string: running bead 1
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 18.0s
Starting SCF solution at 18.0s
Final RHF results
------------------
Total SCF energy = -39.726743364795
One-electron energy = -79.361756159325
Two-electron energy = 26.187276295909
Nuclear repulsion energy = 13.447736498621
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
2 H 0.000000 0.000000 2.057910 -0.000000 -0.000000 0.005290
3 H 1.940216 0.000000 -0.685970 0.004988 -0.000000 -0.001763
4 H -0.970109 -1.680277 -0.685970 -0.002494 -0.004320 -0.001763
5 H -0.970109 1.680277 -0.685970 -0.002494 0.004320 -0.001763
string: finished bead 1 energy= -39.726743
string: running bead 2
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 18.1s
Starting SCF solution at 18.1s
Final RHF results
------------------
Total SCF energy = -39.710712543836
One-electron energy = -80.380411587837
Two-electron energy = 26.631751885804
Nuclear repulsion energy = 14.037947158198
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000000 -0.000000 -0.290028 0.000001 0.000000 -0.035080
2 H 0.000000 0.000000 1.663992 -0.000000 -0.000000 -0.057837
3 H 1.940222 0.000000 -0.685739 -0.026672 0.000000 0.030972
4 H -0.970112 -1.680282 -0.685739 0.013336 0.023098 0.030972
5 H -0.970112 1.680282 -0.685739 0.013336 -0.023098 0.030972
string: finished bead 2 energy= -39.710713
string: running bead 3
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 18.2s
Starting SCF solution at 18.2s
Final RHF results
------------------
Total SCF energy = -39.665828121270
One-electron energy = -80.845020402184
Two-electron energy = 26.866665006507
Nuclear repulsion energy = 14.312527274406
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000000 0.000000 -0.631756 0.000001 0.000000 -0.088337
2 H -0.000000 0.000000 1.321687 0.000000 -0.000000 -0.073377
3 H 1.940227 0.000000 -0.685538 -0.053063 0.000000 0.053905
4 H -0.970115 -1.680287 -0.685538 0.026531 0.045953 0.053905
5 H -0.970115 1.680287 -0.685538 0.026531 -0.045953 0.053905
string: finished bead 3 energy= -39.665828
string: running bead 4
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 18.3s
Starting SCF solution at 18.3s
Final RHF results
------------------
Total SCF energy = -39.603255748035
One-electron energy = -81.007158537606
Two-electron energy = 26.981128600607
Nuclear repulsion energy = 14.422774188963
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000002 -0.000000 -0.947736 0.000007 0.000043 -0.068916
2 H -0.000112 -0.001703 0.953761 -0.000010 -0.000112 -0.129235
3 H 1.940231 0.000007 -0.685319 -0.056130 -0.000009 0.066040
4 H -0.970125 -1.680288 -0.685253 0.028093 0.048651 0.066178
5 H -0.970120 1.680295 -0.685321 0.028039 -0.048574 0.065932
string: finished bead 4 energy= -39.603256
string: running bead 5
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 18.4s
Starting SCF solution at 18.4s
Final RHF results
------------------
Total SCF energy = -39.528862853273
One-electron energy = -80.765570604695
Two-electron energy = 26.913891445140
Nuclear repulsion energy = 14.322816306282
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000027 -0.000010 -1.258983 0.000027 -0.001627 -0.028498
2 H -0.002480 -0.055230 0.590460 -0.000258 -0.002232 -0.194640
3 H 1.940224 0.000124 -0.685067 -0.042150 -0.000552 0.074117
4 H -0.970334 -1.680273 -0.683148 0.022786 0.038878 0.078261
5 H -0.970165 1.680378 -0.685109 0.019596 -0.034468 0.070760
string: finished bead 5 energy= -39.528863
string: running bead 6
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 18.5s
Starting SCF solution at 18.5s
Final RHF results
------------------
Total SCF energy = -39.476295141203
One-electron energy = -79.763409338721
Two-electron energy = 26.494611372060
Nuclear repulsion energy = 13.792502825457
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.000011 0.000129 -1.546714 -0.002910 -0.020059 -0.055097
2 H -0.010236 -0.335367 0.380325 -0.004201 -0.007834 -0.163883
3 H 1.940254 0.000389 -0.684857 -0.018152 -0.004093 0.071829
4 H -0.970841 -1.680220 -0.677225 0.024629 0.035073 0.087201
5 H -0.970202 1.680513 -0.685028 0.000634 -0.003088 0.059950
string: finished bead 6 energy= -39.476295
string: running bead 7
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 18.7s
Starting SCF solution at 18.7s
Final RHF results
------------------
Total SCF energy = -39.437804686380
One-electron energy = -78.279727902291
Two-electron energy = 25.819404647731
Nuclear repulsion energy = 13.022518568180
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.000096 0.000358 -1.824022 -0.017507 -0.060097 -0.075578
2 H -0.019801 -0.714925 0.255128 -0.014349 -0.001641 -0.108821
3 H 1.940308 0.000680 -0.684688 0.009699 -0.008027 0.063173
4 H -0.971406 -1.680155 -0.670170 0.038914 0.042187 0.063682
5 H -0.970212 1.680636 -0.685018 -0.016757 0.027578 0.057544
string: finished bead 7 energy= -39.437805
string: running bead 8
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 18.8s
Starting SCF solution at 18.8s
Final RHF results
------------------
Total SCF energy = -39.406202304717
One-electron energy = -79.154836804570
Two-electron energy = 26.178990928295
Nuclear repulsion energy = 13.569643571558
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.001939 0.003710 -1.658521 -0.040493 -0.117261 0.037288
2 H -0.063439 -1.125830 0.082908 -0.094193 -0.020453 -0.226072
3 H 1.940666 0.000785 -0.684582 0.008061 -0.005936 0.047473
4 H -0.972633 -1.680409 -0.670181 0.139482 0.110765 0.116660
5 H -0.970286 1.680722 -0.684975 -0.012856 0.032885 0.024650
string: finished bead 8 energy= -39.406202
string: running bead 9
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 18.9s
Starting SCF solution at 18.9s
Final RHF results
------------------
Total SCF energy = -39.373174082810
One-electron energy = -79.063279543472
Two-electron energy = 26.128366062972
Nuclear repulsion energy = 13.561739397690
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.001584 0.002808 -1.526498 -0.067710 -0.135152 0.075790
2 H -0.088428 -1.671560 0.021028 -0.209002 0.022159 -0.267979
3 H 1.940822 0.000549 -0.684458 0.006755 -0.001366 0.026285
4 H -0.973474 -1.680553 -0.670817 0.273394 0.082362 0.177463
5 H -0.970638 1.680917 -0.686061 -0.003438 0.031997 -0.011559
string: finished bead 9 energy= -39.373174
string: running bead 10
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 19.1s
Starting SCF solution at 19.1s
Final RHF results
------------------
Total SCF energy = -39.369707456988
One-electron energy = -78.834787150758
Two-electron energy = 26.080084221936
Nuclear repulsion energy = 13.384995471833
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.001608 0.001790 -1.381560 -0.085522 -0.131285 0.101366
2 H -0.114152 -2.197631 -0.075958 -0.153442 0.099555 -0.182872
3 H 1.941762 0.000725 -0.684593 -0.001541 0.002111 0.009502
4 H -0.974352 -1.681376 -0.671605 0.231268 0.008557 0.110323
5 H -0.970872 1.681219 -0.686773 0.009238 0.021062 -0.038319
string: finished bead 10 energy= -39.369707
string: running bead 11
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 19.2s
Starting SCF solution at 19.2s
Final RHF results
------------------
Total SCF energy = -39.374748737951
One-electron energy = -78.459978719710
Two-electron energy = 26.004434136317
Nuclear repulsion energy = 13.080795845441
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.001997 0.000326 -1.233358 -0.086013 -0.120039 0.109929
2 H -0.119733 -2.715687 -0.200086 -0.022573 0.028639 -0.079846
3 H 1.943254 0.001107 -0.684858 -0.014481 0.003619 -0.000470
4 H -0.975457 -1.682048 -0.672169 0.104187 0.083654 0.025662
5 H -0.971027 1.681211 -0.687394 0.018881 0.004128 -0.055276
string: finished bead 11 energy= -39.374749
string: running bead 12
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 19.5s
Starting SCF solution at 19.5s
Final RHF results
------------------
Total SCF energy = -39.349838945071
One-electron energy = -77.878434086584
Two-electron energy = 25.764096046664
Nuclear repulsion energy = 12.764499094850
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.002998 0.001111 -1.095463 -0.056670 -0.102447 0.095683
2 H -0.113654 -3.234166 -0.347184 0.020679 -0.019673 -0.058628
3 H 1.944636 0.002046 -0.685285 -0.030660 0.002506 -0.004066
4 H -0.979521 -1.682212 -0.670960 0.046257 0.139393 0.028784
5 H -0.971158 1.681417 -0.688071 0.020394 -0.019778 -0.061774
string: finished bead 12 energy= -39.349839
string: running bead 13
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 19.8s
Starting SCF solution at 19.8s
ga_iter_lsolve: convergence stagnant ... aborting solve
Final RHF results
------------------
Total SCF energy = -39.323371854428
One-electron energy = -78.134415901091
Two-electron energy = 25.976017601171
Nuclear repulsion energy = 12.835026445492
Time for solution = 0.2s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.006454 0.009096 -1.022139 -0.070268 -0.112905 0.111770
2 H -0.128559 -3.237137 -0.643971 0.023679 -0.016053 -0.064153
3 H 1.944769 0.001931 -0.685432 -0.033392 0.004892 -0.008771
4 H -0.987293 -1.684647 -0.592599 0.050234 0.144816 0.027480
5 H -0.971359 1.681227 -0.688821 0.029746 -0.020749 -0.066326
string: finished bead 13 energy= -39.323372
string: running bead 14
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 20.1s
Starting SCF solution at 20.1s
Final RHF results
------------------
Total SCF energy = -39.344543830288
One-electron energy = -78.826649633675
Two-electron energy = 26.329661453741
Nuclear repulsion energy = 13.152444349646
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.007655 0.011074 -0.902553 -0.086650 -0.020278 0.028289
2 H -0.135881 -2.944067 -0.955352 -0.002681 -0.027311 0.071626
3 H 1.945265 0.001868 -0.685053 -0.026730 0.010781 -0.019277
4 H -0.990369 -1.695206 -0.462955 0.063412 0.046986 -0.109125
5 H -0.972236 1.681010 -0.690585 0.052649 -0.010178 0.028487
string: finished bead 14 energy= -39.344544
string: running bead 15
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 20.2s
Starting SCF solution at 20.2s
Final RHF results
------------------
Total SCF energy = -39.370773134504
One-electron energy = -79.108669009080
Two-electron energy = 26.376718115475
Nuclear repulsion energy = 13.361177759100
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.002332 -0.000145 -0.688183 -0.066754 -0.005208 -0.000558
2 H -0.125831 -2.765942 -1.166217 -0.018305 -0.016891 0.104439
3 H 1.945164 0.001992 -0.685205 -0.035691 0.007333 -0.020550
4 H -0.981920 -1.703052 -0.405979 0.074443 0.031035 -0.131771
5 H -0.971459 1.682614 -0.697638 0.046307 -0.016269 0.048440
string: finished bead 15 energy= -39.370773
string: running bead 16
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 20.4s
Starting SCF solution at 20.4s
Final RHF results
------------------
Total SCF energy = -39.403468020651
One-electron energy = -79.888828787414
Two-electron energy = 26.649795928338
Nuclear repulsion energy = 13.835564838426
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.001786 -0.003484 -0.565888 -0.061853 -0.004935 0.002823
2 H -0.118700 -2.279633 -1.374600 -0.061121 -0.005301 0.177119
3 H 1.943314 0.001766 -0.685390 -0.036772 0.003090 -0.030007
4 H -0.980228 -1.705293 -0.404935 0.120654 0.019901 -0.196262
5 H -0.970702 1.682698 -0.698272 0.039092 -0.012754 0.046328
string: finished bead 16 energy= -39.403468
string: running bead 17
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 20.5s
Starting SCF solution at 20.5s
Final RHF results
------------------
Total SCF energy = -39.449814749020
One-electron energy = -79.929150795845
Two-electron energy = 26.602958436094
Nuclear repulsion energy = 13.876377610730
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.004362 -0.004151 -0.313704 -0.054763 -0.015385 0.015378
2 H -0.123731 -1.967549 -1.524645 -0.046793 -0.034910 0.171849
3 H 1.943500 0.001922 -0.685019 -0.030306 -0.000535 -0.035807
4 H -0.976107 -1.697388 -0.323829 0.106619 0.053879 -0.188217
5 H -0.969971 1.681684 -0.699206 0.025243 -0.003049 0.036797
string: finished bead 17 energy= -39.449815
string: running bead 18
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 20.6s
Starting SCF solution at 20.6s
Final RHF results
------------------
Total SCF energy = -39.476579314592
One-electron energy = -79.914175289219
Two-electron energy = 26.558501843852
Nuclear repulsion energy = 13.879094130774
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.006103 -0.001440 -0.080918 -0.052035 -0.049399 0.034210
2 H -0.151466 -1.530599 -1.620547 -0.037979 -0.040367 0.167134
3 H 1.943718 0.001616 -0.685292 -0.015294 -0.001889 -0.045461
4 H -0.976329 -1.697242 -0.323896 0.095280 0.080564 -0.164235
5 H -0.970747 1.680549 -0.700765 0.010028 0.011091 0.008352
string: finished bead 18 energy= -39.476579
string: running bead 19
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 20.8s
Starting SCF solution at 20.8s
Final RHF results
------------------
Total SCF energy = -39.506968833140
One-electron energy = -79.943624661629
Two-electron energy = 26.565237044101
Nuclear repulsion energy = 13.871418784388
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.009610 -0.000126 0.048887 -0.040382 -0.049589 0.074531
2 H -0.156650 -1.015524 -1.736135 -0.014612 -0.031483 0.138698
3 H 1.944078 0.001541 -0.685282 -0.008837 -0.003504 -0.060927
4 H -0.977088 -1.697151 -0.323524 0.061010 0.074949 -0.124502
5 H -0.970300 1.680054 -0.701625 0.002821 0.009627 -0.027801
string: finished bead 19 energy= -39.506969
string: running bead 20
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 20.9s
Starting SCF solution at 20.9s
Final RHF results
------------------
Total SCF energy = -39.546783372468
One-electron energy = -80.821239800917
Two-electron energy = 26.929386180436
Nuclear repulsion energy = 14.345070248013
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.000227 0.014013 -0.050162 -0.033240 -0.050676 0.038953
2 H -0.163814 -0.607557 -1.785635 0.010380 0.013850 0.192735
3 H 1.944248 0.001476 -0.685203 -0.026673 -0.007168 -0.069850
4 H -0.964937 -1.676251 -0.143569 0.040212 0.061442 -0.111625
5 H -0.970993 1.679234 -0.701343 0.009322 -0.017448 -0.050212
string: finished bead 20 energy= -39.546783
string: running bead 21
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 21.0s
Starting SCF solution at 21.1s
Final RHF results
------------------
Total SCF energy = -39.579962002717
One-electron energy = -81.716258928875
Two-electron energy = 27.259374234014
Nuclear repulsion energy = 14.876922692144
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.004635 -0.006836 -0.376462 -0.026309 -0.050046 -0.137385
2 H -0.150373 -0.357553 -1.994885 0.031207 0.061047 0.339385
3 H 1.944288 -0.000973 -0.684314 -0.047204 -0.008300 -0.061884
4 H -0.962373 -1.673919 -0.116695 0.024517 0.040724 -0.084717
5 H -0.971181 1.679130 -0.701338 0.017788 -0.043425 -0.055398
string: finished bead 21 energy= -39.579962
string: running bead 22
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 21.3s
Starting SCF solution at 21.3s
Final RHF results
------------------
Total SCF energy = -39.641346436033
One-electron energy = -81.469386435721
Two-electron energy = 27.110425579959
Nuclear repulsion energy = 14.717614419729
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.010921 -0.027434 -0.693957 -0.005656 -0.015755 -0.167270
2 H -0.161548 -0.327598 -2.337613 0.028932 0.054763 0.306555
3 H 1.944275 -0.002735 -0.679914 -0.045339 -0.007741 -0.045188
4 H -0.961767 -1.673721 -0.111735 0.006296 0.010032 -0.050626
5 H -0.971341 1.679312 -0.701214 0.015767 -0.041300 -0.043471
string: finished bead 22 energy= -39.641346
string: running bead 23
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 21.4s
Starting SCF solution at 21.4s
Final RHF results
------------------
Total SCF energy = -39.708202960206
One-electron energy = -80.389992612971
Two-electron energy = 26.633716820066
Nuclear repulsion energy = 14.048072832699
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.018966 -0.044754 -0.927251 0.017607 0.028700 -0.030994
2 H -0.213783 -0.444902 -2.758538 0.008783 0.014984 0.102597
3 H 1.943882 -0.003305 -0.678836 -0.029962 -0.005734 -0.025483
4 H -0.960190 -1.668744 -0.109250 -0.006112 -0.011048 -0.023179
5 H -0.971802 1.678732 -0.700332 0.009683 -0.026902 -0.022942
string: finished bead 23 energy= -39.708203
string: running bead 24
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 21.5s
Starting SCF solution at 21.5s
Final RHF results
------------------
Total SCF energy = -39.726702816627
One-electron energy = -79.418064839976
Two-electron energy = 26.211328782372
Nuclear repulsion energy = 13.480033240978
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.064783 -0.106837 -1.139310 -0.007824 0.005023 0.004012
2 H -0.230191 -0.464474 -3.154799 0.002047 0.000065 -0.003182
3 H 1.938006 -0.002121 -0.672669 0.006138 0.000171 -0.001303
4 H -0.945008 -1.640265 -0.089241 -0.001725 -0.004375 0.002079
5 H -0.966479 1.670966 -0.692341 0.001364 -0.000885 -0.001606
string: finished bead 24 energy= -39.726703
string: gmax,grms,xrms,xmax= 0.339384641677238 7.016724790378670E-002
8.170010949031542E-002 0.640592880297737
string: switching to fixed point, stepsize= 0.200000000000000
@zts 5 0.081700 0.640593 -39.7267434 -39.3233719 -39.7267028 -39.3233719 -39.5042371 21.6
string: Path Energy # 5
string: 1 -39.7267433647953
string: 2 -39.7107125438355
string: 3 -39.6658281212702
string: 4 -39.6032557480353
string: 5 -39.5288628532727
string: 6 -39.4762951412030
string: 7 -39.4378046863796
string: 8 -39.4062023047172
string: 9 -39.3731740828104
string: 10 -39.3697074569884
string: 11 -39.3747487379514
string: 12 -39.3498389450706
string: 13 -39.3233718544281
string: 14 -39.3445438302882
string: 15 -39.3707731345043
string: 16 -39.4034680206508
string: 17 -39.4498147490203
string: 18 -39.4765793145922
string: 19 -39.5069688331400
string: 20 -39.5467833724675
string: 21 -39.5799620027171
string: 22 -39.6413464360334
string: 23 -39.7082029602063
string: 24 -39.7267028166265
string: iteration # 6
string: Fixed Point step
string: <g|s>= 7.385164017587188E-002
string: <s|s>= 7.385164017587188E-002
string: running bead 1
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 21.6s
Starting SCF solution at 21.6s
Final RHF results
------------------
Total SCF energy = -39.726764722009
One-electron energy = -79.373837408948
Two-electron energy = 26.192418617674
Nuclear repulsion energy = 13.454654069265
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
2 H 0.000000 0.000000 2.056852 -0.000000 0.000000 0.004802
3 H 1.939218 0.000000 -0.685617 0.004527 0.000000 -0.001601
4 H -0.969610 -1.679413 -0.685617 -0.002264 -0.003921 -0.001601
5 H -0.969610 1.679413 -0.685617 -0.002264 0.003921 -0.001601
string: finished bead 1 energy= -39.726765
string: running bead 2
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 21.7s
Starting SCF solution at 21.7s
Final RHF results
------------------
Total SCF energy = -39.712816501766
One-electron energy = -80.285914632851
Two-electron energy = 26.590649663309
Nuclear repulsion energy = 13.982448467776
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000000 -0.000000 -0.268643 0.000000 -0.000000 -0.032643
2 H 0.000000 0.000000 1.690820 -0.000000 -0.000000 -0.054126
3 H 1.945499 -0.000000 -0.680070 -0.022257 -0.000000 0.028923
4 H -0.972751 -1.684852 -0.680070 0.011128 0.019275 0.028923
5 H -0.972751 1.684852 -0.680070 0.011128 -0.019275 0.028923
string: finished bead 2 energy= -39.712817
string: running bead 3
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 21.8s
Starting SCF solution at 21.8s
Final RHF results
------------------
Total SCF energy = -39.673168562688
One-electron energy = -80.730114126436
Two-electron energy = 26.813633315470
Nuclear repulsion energy = 14.243312248279
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000000 -0.000000 -0.583656 0.000000 -0.000000 -0.081839
2 H -0.000000 0.000000 1.367031 -0.000000 0.000000 -0.072936
3 H 1.950687 -0.000000 -0.675364 -0.044915 0.000000 0.051592
4 H -0.975344 -1.689345 -0.675364 0.022457 0.038897 0.051592
5 H -0.975344 1.689345 -0.675364 0.022457 -0.038897 0.051592
string: finished bead 3 energy= -39.673169
string: running bead 4
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 21.9s
Starting SCF solution at 21.9s
Final RHF results
------------------
Total SCF energy = -39.615127649939
One-electron energy = -80.886858861406
Two-electron energy = 26.925097630956
Nuclear repulsion energy = 14.346633580511
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000003 -0.000009 -0.894423 0.000006 0.000050 -0.077817
2 H -0.000104 -0.001597 1.020964 -0.000009 -0.000106 -0.116255
3 H 1.951426 0.000008 -0.674725 -0.050204 -0.000007 0.064681
4 H -0.975728 -1.689992 -0.674689 0.025126 0.043513 0.064806
5 H -0.975712 1.689983 -0.674707 0.025082 -0.043450 0.064584
string: finished bead 4 energy= -39.615128
string: running bead 5
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 22.0s
Starting SCF solution at 22.0s
Final RHF results
------------------
Total SCF energy = -39.546238221843
One-electron energy = -80.658738698815
Two-electron energy = 26.865829461329
Nuclear repulsion energy = 14.246671015642
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.000052 0.000570 -1.202056 0.000104 -0.000077 -0.054587
2 H -0.002849 -0.049778 0.682988 -0.000171 -0.002526 -0.164180
3 H 1.948749 0.000696 -0.672189 -0.039896 -0.000439 0.072679
4 H -0.975075 -1.687719 -0.671624 0.021114 0.036156 0.076461
5 H -0.974327 1.687959 -0.673269 0.018849 -0.033115 0.069626
string: finished bead 5 energy= -39.546238
string: running bead 6
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 22.1s
Starting SCF solution at 22.1s
Final RHF results
------------------
Total SCF energy = -39.489313854412
One-electron energy = -79.800211621443
Two-electron energy = 26.512162544694
Nuclear repulsion energy = 13.798735222337
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.000040 0.007034 -1.487204 -0.001559 -0.010932 -0.068370
2 H -0.010866 -0.306568 0.458507 -0.003052 -0.009632 -0.149308
3 H 1.943033 0.007761 -0.667102 -0.019841 -0.003589 0.071473
4 H -0.976253 -1.681715 -0.659439 0.021521 0.031267 0.087302
5 H -0.972330 1.687064 -0.672845 0.002931 -0.007114 0.058903
string: finished bead 6 energy= -39.489314
string: running bead 7
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 22.2s
Starting SCF solution at 22.2s
Final RHF results
------------------
Total SCF energy = -39.449174985252
One-electron energy = -78.500895230707
Two-electron energy = 25.926359068604
Nuclear repulsion energy = 13.125361176851
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.002593 0.019352 -1.747104 -0.011886 -0.042637 -0.078286
2 H -0.018685 -0.655885 0.325899 -0.009811 -0.003323 -0.105088
3 H 1.936907 0.016348 -0.663922 0.003872 -0.007835 0.062119
4 H -0.979074 -1.677353 -0.647868 0.030936 0.033896 0.068280
5 H -0.971134 1.686820 -0.673204 -0.013111 0.019900 0.052975
string: finished bead 7 energy= -39.449175
string: running bead 8
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 22.3s
Starting SCF solution at 22.4s
Final RHF results
------------------
Total SCF energy = -39.429137325300
One-electron energy = -78.954040253070
Two-electron energy = 26.105106788619
Nuclear repulsion energy = 13.419796139152
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.010663 0.034061 -1.638998 -0.028621 -0.082322 0.012425
2 H -0.036937 -1.087388 0.173209 -0.060602 -0.013779 -0.178819
3 H 1.941331 0.024542 -0.666435 0.004185 -0.007126 0.046709
4 H -0.992428 -1.688610 -0.644671 0.096150 0.077660 0.097153
5 H -0.970547 1.687741 -0.674011 -0.011112 0.025568 0.022532
string: finished bead 8 energy= -39.429137
string: running bead 9
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 22.5s
Starting SCF solution at 22.5s
Final RHF results
------------------
Total SCF energy = -39.415740436080
One-electron energy = -78.816756555684
Two-electron energy = 26.043443260289
Nuclear repulsion energy = 13.357572859315
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.018377 0.036221 -1.523776 -0.047011 -0.092301 0.050165
2 H -0.031154 -1.602261 0.128792 -0.115962 0.002139 -0.184567
3 H 1.945614 0.026613 -0.667003 0.001695 -0.003267 0.027170
4 H -1.012482 -1.684281 -0.651952 0.165480 0.068423 0.117915
5 H -0.970614 1.687897 -0.674291 -0.004203 0.025006 -0.010684
string: finished bead 9 energy= -39.415740
string: running bead 10
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 22.6s
Starting SCF solution at 22.6s
Final RHF results
------------------
Total SCF energy = -39.399309124458
One-electron energy = -78.632154394113
Two-electron energy = 25.992676276356
Nuclear repulsion energy = 13.240168993299
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.021578 0.036791 -1.401916 -0.064932 -0.098602 0.085414
2 H -0.063337 -2.107436 0.026623 -0.109043 0.051842 -0.150253
3 H 1.946048 0.026163 -0.667178 -0.005442 -0.000110 0.010168
4 H -1.010119 -1.672180 -0.651711 0.173353 0.029543 0.090346
5 H -0.975089 1.689827 -0.677170 0.006063 0.017326 -0.035675
string: finished bead 10 energy= -39.399309
string: running bead 11
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 22.7s
Starting SCF solution at 22.7s
Final RHF results
------------------
Total SCF energy = -39.389835386313
One-electron energy = -78.344781383781
Two-electron energy = 25.928912995582
Nuclear repulsion energy = 13.026033001886
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.019717 0.043286 -1.272978 -0.070446 -0.098132 0.106164
2 H -0.111688 -2.585957 -0.110349 -0.031080 0.032389 -0.082927
3 H 1.944528 0.025571 -0.667721 -0.016283 0.001979 -0.002170
4 H -1.002400 -1.669718 -0.649875 0.101718 0.059147 0.031005
5 H -0.974837 1.705347 -0.687207 0.016091 0.004617 -0.052072
string: finished bead 11 energy= -39.389835
string: running bead 12
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 22.9s
Starting SCF solution at 22.9s
Final RHF results
------------------
Total SCF energy = -39.367926715366
One-electron energy = -77.864273757377
Two-electron energy = 25.753875898772
Nuclear repulsion energy = 12.742471143239
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.012315 0.049157 -1.140350 -0.053368 -0.087382 0.102587
2 H -0.136529 -3.069681 -0.249665 0.019664 -0.018787 -0.055312
3 H 1.944516 0.026758 -0.668502 -0.028433 0.001881 -0.007045
4 H -1.002525 -1.670055 -0.649856 0.042180 0.119502 0.020469
5 H -0.973550 1.721134 -0.694552 0.019957 -0.015214 -0.060699
string: finished bead 12 energy= -39.367927
string: running bead 13
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 23.1s
Starting SCF solution at 23.1s
Final RHF results
------------------
Total SCF energy = -39.333741205369
One-electron energy = -78.031289384761
Two-electron energy = 25.931838636470
Nuclear repulsion energy = 12.765709542923
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.018860 0.063806 -1.044333 -0.063304 -0.095848 0.114527
2 H -0.154149 -3.180564 -0.655635 0.026900 -0.021604 -0.058733
3 H 1.944891 0.026530 -0.668506 -0.034981 0.004872 -0.013433
4 H -1.012510 -1.674504 -0.605285 0.040074 0.131333 0.022392
5 H -0.976692 1.723511 -0.700837 0.031312 -0.018752 -0.064753
string: finished bead 13 energy= -39.333741
string: running bead 14
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 23.2s
Starting SCF solution at 23.2s
Final RHF results
------------------
Total SCF energy = -39.348415966460
One-electron energy = -78.699535674802
Two-electron energy = 26.276631775507
Nuclear repulsion energy = 13.074487932835
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.021459 0.052258 -0.922767 -0.071585 -0.017662 0.029277
2 H -0.151547 -2.923122 -0.959839 -0.000204 -0.033128 0.065628
3 H 1.945127 0.026439 -0.668689 -0.031781 0.011275 -0.020500
4 H -1.017678 -1.666057 -0.471565 0.055547 0.043340 -0.100871
5 H -0.980131 1.723047 -0.703596 0.048023 -0.003824 0.026467
string: finished bead 14 energy= -39.348416
string: running bead 15
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 23.4s
Starting SCF solution at 23.4s
Final RHF results
------------------
Total SCF energy = -39.381354029801
One-electron energy = -79.037338921318
Two-electron energy = 26.338928047052
Nuclear repulsion energy = 13.317056844466
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.008432 0.034253 -0.681152 -0.048298 0.006469 -0.000427
2 H -0.136249 -2.705493 -1.204445 -0.018207 -0.024254 0.103839
3 H 1.945157 0.026549 -0.668818 -0.039667 0.006933 -0.021881
4 H -1.012422 -1.672708 -0.388228 0.065953 0.021100 -0.129932
5 H -0.980973 1.723274 -0.706192 0.040219 -0.010249 0.048401
string: finished bead 15 energy= -39.381354
string: running bead 16
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 23.5s
Starting SCF solution at 23.5s
Final RHF results
------------------
Total SCF energy = -39.423488657875
One-electron energy = -79.746723149805
Two-electron energy = 26.583885909751
Nuclear repulsion energy = 13.739348582179
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.003956 0.028343 -0.561044 -0.039725 0.018496 0.008105
2 H -0.114015 -2.231540 -1.430913 -0.048728 -0.025774 0.160155
3 H 1.945058 0.026662 -0.668873 -0.040592 0.002181 -0.032272
4 H -1.017179 -1.676103 -0.382306 0.096212 0.013710 -0.181924
5 H -0.978448 1.719959 -0.708954 0.032832 -0.008613 0.045936
string: finished bead 16 energy= -39.423489
string: running bead 17
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 23.6s
Starting SCF solution at 23.6s
Final RHF results
------------------
Total SCF energy = -39.468461710758
One-electron energy = -79.805576006778
Two-electron energy = 26.547498371405
Nuclear repulsion energy = 13.789615924616
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.006053 0.022746 -0.332190 -0.035334 0.008040 0.025729
2 H -0.110384 -1.877110 -1.645319 -0.039664 -0.050449 0.149820
3 H 1.943974 0.026740 -0.668730 -0.033023 -0.000383 -0.037794
4 H -1.015997 -1.681093 -0.379213 0.087418 0.044545 -0.171586
5 H -0.973144 1.718801 -0.712926 0.020603 -0.001753 0.033832
string: finished bead 17 energy= -39.468462
string: running bead 18
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 23.8s
Starting SCF solution at 23.8s
Final RHF results
------------------
Total SCF energy = -39.492785793900
One-electron energy = -79.808174266760
Two-electron energy = 26.516800833203
Nuclear repulsion energy = 13.798587639657
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.012587 0.029925 -0.115918 -0.034642 -0.018825 0.046517
2 H -0.136844 -1.451976 -1.723308 -0.031535 -0.048804 0.141540
3 H 1.941360 0.025745 -0.669221 -0.019537 -0.001897 -0.045911
4 H -1.015905 -1.681883 -0.379135 0.076048 0.062185 -0.149483
5 H -0.968879 1.717516 -0.717594 0.009666 0.007341 0.007338
string: finished bead 18 energy= -39.492786
string: running bead 19
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 23.9s
Starting SCF solution at 23.9s
Final RHF results
------------------
Total SCF energy = -39.520456099862
One-electron energy = -79.936601824561
Two-electron energy = 26.564518269638
Nuclear repulsion energy = 13.851627455060
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.023072 0.028806 -0.006182 -0.028545 -0.025535 0.083294
2 H -0.146419 -0.938347 -1.824033 -0.013327 -0.034143 0.124420
3 H 1.937549 0.021832 -0.670720 -0.013407 -0.003358 -0.060443
4 H -1.013978 -1.680187 -0.378941 0.050322 0.059013 -0.120082
5 H -0.968565 1.716091 -0.719169 0.004957 0.004023 -0.027189
string: finished bead 19 energy= -39.520456
string: running bead 20
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 24.0s
Starting SCF solution at 24.0s
Final RHF results
------------------
Total SCF energy = -39.560645347472
One-electron energy = -80.679719091975
Two-electron energy = 26.868195015615
Nuclear repulsion energy = 14.250878728887
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.012774 0.041650 -0.094981 -0.021952 -0.025783 0.056738
2 H -0.154419 -0.562656 -1.872263 0.006305 0.006423 0.166385
3 H 1.941639 0.016008 -0.665479 -0.027558 -0.006786 -0.068289
4 H -1.002287 -1.662742 -0.196854 0.032543 0.046212 -0.106052
5 H -0.968805 1.716064 -0.719364 0.010663 -0.020066 -0.048781
string: finished bead 20 energy= -39.560645
string: running bead 21
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 24.1s
Starting SCF solution at 24.1s
Final RHF results
------------------
Total SCF energy = -39.607554838962
One-electron energy = -81.281117642763
Two-electron energy = 27.080680454395
Nuclear repulsion energy = 14.592882349407
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.009256 0.027174 -0.358865 -0.012575 -0.020361 -0.035134
2 H -0.152851 -0.358024 -2.071282 0.019670 0.040742 0.230614
3 H 1.946857 0.008655 -0.659043 -0.043313 -0.008672 -0.060974
4 H -0.991282 -1.648626 -0.101083 0.019802 0.030041 -0.080393
5 H -0.969225 1.716146 -0.719213 0.016415 -0.041751 -0.054113
string: finished bead 21 energy= -39.607555
string: running bead 22
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 24.2s
Starting SCF solution at 24.2s
Final RHF results
------------------
Total SCF energy = -39.664495301175
One-electron energy = -81.089894673440
Two-electron energy = 26.955336564811
Nuclear repulsion energy = 14.470062807453
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.017224 -0.002670 -0.666999 0.001581 -0.001067 -0.060929
2 H -0.162968 -0.333602 -2.405791 0.017636 0.037108 0.200140
3 H 1.946169 0.007446 -0.656459 -0.040897 -0.007660 -0.045242
4 H -0.986200 -1.641619 -0.096295 0.007326 0.010359 -0.051074
5 H -0.969610 1.715777 -0.718558 0.014354 -0.038741 -0.042895
string: finished bead 22 energy= -39.664495
string: running bead 23
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 24.3s
Starting SCF solution at 24.3s
Final RHF results
------------------
Total SCF energy = -39.711355144915
One-electron energy = -80.278752042024
Two-electron energy = 26.586582143175
Nuclear repulsion energy = 13.980814753934
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.027292 -0.030603 -0.916882 0.014019 0.023147 -0.013389
2 H -0.208058 -0.443894 -2.773324 0.006501 0.012338 0.084485
3 H 1.943433 0.006930 -0.653104 -0.024538 -0.005191 -0.024740
4 H -0.981100 -1.632133 -0.091938 -0.003810 -0.007555 -0.024379
5 H -0.968176 1.712667 -0.714394 0.007828 -0.022739 -0.021977
string: finished bead 23 energy= -39.711355
string: running bead 24
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 24.4s
Starting SCF solution at 24.4s
Final RHF results
------------------
Total SCF energy = -39.726736813945
One-electron energy = -79.424951124452
Two-electron energy = 26.214229019133
Nuclear repulsion energy = 13.483985291374
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.063047 -0.088576 -1.125266 -0.006101 0.003731 0.003243
2 H -0.219492 -0.462937 -3.136980 0.001950 0.000190 -0.002523
3 H 1.934478 0.007886 -0.645168 0.005024 0.000148 -0.001386
4 H -0.961940 -1.604180 -0.066504 -0.001734 -0.003997 0.001990
5 H -0.957305 1.700634 -0.699856 0.000861 -0.000072 -0.001324
string: finished bead 24 energy= -39.726737
string: sum0,sum0_old= 1.17254029314906 248.848700512671
1 T 0.200000000000000 1
string: gmax,grms,xrms,xmax= 0.230614128322918 5.707062615618045E-002
4.404995268868327E-002 0.362680012221186
@zts 6 0.044050 0.362680 -39.7267647 -39.3337412 -39.7267368 -39.3337412 -39.5189185 24.5
string: Path Energy # 6
string: 1 -39.7267647220088
string: 2 -39.7128165017655
string: 3 -39.6731685626878
string: 4 -39.6151276499394
string: 5 -39.5462382218432
string: 6 -39.4893138544121
string: 7 -39.4491749852519
string: 8 -39.4291373252999
string: 9 -39.4157404360797
string: 10 -39.3993091244585
string: 11 -39.3898353863127
string: 12 -39.3679267153657
string: 13 -39.3337412053685
string: 14 -39.3484159664596
string: 15 -39.3813540298009
string: 16 -39.4234886578754
string: 17 -39.4684617107581
string: 18 -39.4927857938997
string: 19 -39.5204560998617
string: 20 -39.5606453474725
string: 21 -39.6075548389616
string: 22 -39.6644953011753
string: 23 -39.7113551449146
string: 24 -39.7267368139448
string: iteration # 7
string: Fixed Point step
string: <g|s>= 0.136528323881124
string: <s|s>= 1.67176345951742
string: running bead 1
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 24.5s
Starting SCF solution at 24.5s
Final RHF results
------------------
Total SCF energy = -39.726808999619
One-electron energy = -79.404030530401
Two-electron energy = 26.205265952205
Nuclear repulsion energy = 13.471955578578
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000
2 H 0.000000 -0.000000 2.054210 -0.000000 -0.000000 0.003577
3 H 1.936728 -0.000000 -0.684737 0.003373 -0.000000 -0.001192
4 H -0.968365 -1.677256 -0.684737 -0.001687 -0.002921 -0.001193
5 H -0.968365 1.677256 -0.684737 -0.001687 0.002921 -0.001193
string: finished bead 1 energy= -39.726809
string: running bead 2
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 24.7s
Starting SCF solution at 24.7s
Final RHF results
------------------
Total SCF energy = -39.715712581495
One-electron energy = -80.102324030098
Two-electron energy = 26.511666257763
Nuclear repulsion energy = 13.874945190840
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000000 0.000000 -0.234960 0.000000 0.000000 -0.030593
2 H 0.000000 -0.000000 1.736768 -0.000000 -0.000000 -0.046434
3 H 1.957697 0.000000 -0.666131 -0.014008 -0.000000 0.025676
4 H -0.978849 -1.695416 -0.666131 0.007004 0.012132 0.025676
5 H -0.978849 1.695416 -0.666131 0.007004 -0.012132 0.025676
string: finished bead 2 energy= -39.715713
string: running bead 3
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 24.8s
Starting SCF solution at 24.9s
Final RHF results
------------------
Total SCF energy = -39.683146826363
One-electron energy = -80.487185351289
Two-electron energy = 26.705331090164
Nuclear repulsion energy = 14.098707434762
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000001 -0.000006 -0.507893 0.000001 0.000010 -0.069104
2 H -0.000013 -0.000208 1.438368 -0.000001 -0.000013 -0.073084
3 H 1.973909 0.000002 -0.651674 -0.028686 0.000000 0.047395
4 H -0.986959 -1.709460 -0.651679 0.014344 0.024845 0.047408
5 H -0.986954 1.709454 -0.651663 0.014342 -0.024842 0.047385
string: finished bead 3 energy= -39.683147
string: running bead 4
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 25.0s
Starting SCF solution at 25.0s
Final RHF results
------------------
Total SCF energy = -39.631542467247
One-electron energy = -80.633854131318
Two-electron energy = 26.811120276437
Nuclear repulsion energy = 14.191191387634
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.000015 -0.000185 -0.807777 0.000065 0.000297 -0.085050
2 H -0.000530 -0.009163 1.121290 -0.000031 -0.000630 -0.102335
3 H 1.977176 0.000220 -0.648751 -0.035801 -0.000003 0.062423
4 H -0.988811 -1.712378 -0.648698 0.017982 0.031154 0.063098
5 H -0.988469 1.712253 -0.648957 0.017785 -0.030819 0.061864
string: finished bead 4 energy= -39.631542
string: running bead 5
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 25.1s
Starting SCF solution at 25.1s
Final RHF results
------------------
Total SCF energy = -39.570557092966
One-electron energy = -80.429223592493
Two-electron energy = 26.763429905081
Nuclear repulsion energy = 14.095236594446
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.000384 0.001326 -1.101360 0.000550 0.002356 -0.089575
2 H -0.003422 -0.088250 0.834783 -0.000332 -0.005789 -0.122944
3 H 1.968747 0.004347 -0.640802 -0.032688 -0.000387 0.070493
4 H -0.986859 -1.704794 -0.638535 0.017558 0.030026 0.077052
5 H -0.983120 1.705932 -0.643856 0.014911 -0.026206 0.064974
string: finished bead 5 energy= -39.570557
string: running bead 6
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 25.2s
Starting SCF solution at 25.2s
Final RHF results
------------------
Total SCF energy = -39.513656718194
One-electron energy = -79.781978552124
Two-electron energy = 26.505345519428
Nuclear repulsion energy = 13.762976314502
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.002369 0.012930 -1.366959 0.000830 0.002285 -0.096170
2 H -0.008674 -0.306111 0.622783 -0.002290 -0.014529 -0.116349
3 H 1.953953 0.019007 -0.628770 -0.021155 -0.002599 0.069683
4 H -0.987251 -1.691104 -0.616962 0.017248 0.025679 0.087833
5 H -0.973875 1.698138 -0.640874 0.005367 -0.010836 0.055002
string: finished bead 6 energy= -39.513657
string: running bead 7
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 25.3s
Starting SCF solution at 25.3s
Final RHF results
------------------
Total SCF energy = -39.472833504807
One-electron energy = -78.979681700828
Two-electron energy = 26.149901806655
Nuclear repulsion energy = 13.356946389366
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.013567 0.045092 -1.557972 -0.003349 -0.011542 -0.076246
2 H -0.011824 -0.645223 0.473496 -0.007078 -0.012272 -0.103348
3 H 1.941810 0.043463 -0.617750 -0.008232 -0.006853 0.058990
4 H -0.993279 -1.683911 -0.598900 0.023482 0.025528 0.080602
5 H -0.967339 1.693467 -0.640735 -0.004822 0.005140 0.040002
string: finished bead 7 energy= -39.472834
string: running bead 8
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 25.5s
Starting SCF solution at 25.5s
Final RHF results
------------------
Total SCF energy = -39.452774383449
One-electron energy = -78.719499670306
Two-electron energy = 26.018020356203
Nuclear repulsion energy = 13.248704930655
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.026680 0.065892 -1.543286 -0.017585 -0.040298 -0.006341
2 H 0.001222 -1.157783 0.346201 -0.036274 -0.014953 -0.125589
3 H 1.949160 0.060462 -0.628834 -0.002405 -0.006708 0.039870
4 H -1.018174 -1.700213 -0.574958 0.062611 0.047252 0.082113
5 H -0.967266 1.693430 -0.641242 -0.006346 0.014707 0.009947
string: finished bead 8 energy= -39.452774
string: running bead 9
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 25.6s
Starting SCF solution at 25.9s
Final RHF results
------------------
Total SCF energy = -39.441608197182
One-electron energy = -78.409596765016
Two-electron energy = 25.883708318820
Nuclear repulsion energy = 13.084280249015
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.055456 0.076017 -1.465837 -0.028325 -0.050331 0.036995
2 H 0.039708 -1.666936 0.286147 -0.058516 -0.004973 -0.117584
3 H 1.971185 0.075708 -0.637414 -0.005083 -0.003978 0.020599
4 H -1.024955 -1.698254 -0.573292 0.094755 0.043869 0.077283
5 H -0.967634 1.693355 -0.641721 -0.002831 0.015414 -0.017293
string: finished bead 9 energy= -39.441608
string: running bead 10
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 26.1s
Starting SCF solution at 26.1s
Final RHF results
------------------
Total SCF energy = -39.429066555412
One-electron energy = -78.065738881019
Two-electron energy = 25.753860884201
Nuclear repulsion energy = 12.882811441407
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.066652 0.080172 -1.391995 -0.038002 -0.055758 0.072027
2 H 0.019933 -2.159299 0.190954 -0.040760 0.011926 -0.087481
3 H 1.974393 0.077015 -0.638543 -0.010500 -0.002646 0.004892
4 H -1.026445 -1.694162 -0.572706 0.085998 0.036706 0.046912
5 H -0.985842 1.692158 -0.664841 0.003264 0.009772 -0.036350
string: finished bead 10 energy= -39.429067
string: running bead 11
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 26.2s
Starting SCF solution at 26.2s
Final RHF results
------------------
Total SCF energy = -39.412511257935
One-electron energy = -77.769112095002
Two-electron energy = 25.651943359365
Nuclear repulsion energy = 12.704657477702
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.066571 0.100298 -1.307107 -0.043929 -0.060804 0.099029
2 H -0.079899 -2.578398 0.074743 -0.007751 0.007686 -0.060704
3 H 1.974180 0.077136 -0.638849 -0.017040 -0.001640 -0.007184
4 H -1.014521 -1.681921 -0.563900 0.057653 0.054759 0.017972
5 H -0.980674 1.739767 -0.725350 0.011067 -0.000001 -0.049113
string: finished bead 11 energy= -39.412511
string: running bead 12
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 26.4s
Starting SCF solution at 26.4s
Final RHF results
------------------
Total SCF energy = -39.386222868615
One-electron energy = -77.700948352238
Two-electron energy = 25.680824111091
Nuclear repulsion energy = 12.633901372532
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.064639 0.124944 -1.200744 -0.047493 -0.067277 0.119703
2 H -0.145106 -2.883202 -0.212955 0.012896 -0.003681 -0.049074
3 H 1.974203 0.077209 -0.638824 -0.025121 0.000375 -0.017211
4 H -1.016271 -1.684319 -0.550955 0.039321 0.079280 0.004659
5 H -0.981117 1.773522 -0.761819 0.020397 -0.008697 -0.058076
string: finished bead 12 energy= -39.386223
string: running bead 13
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 26.5s
Starting SCF solution at 26.5s
Final RHF results
------------------
Total SCF energy = -39.352920838175
One-electron energy = -77.914534520194
Two-electron energy = 25.910364701952
Nuclear repulsion energy = 12.651248980066
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.067523 0.134111 -1.092217 -0.067166 -0.071003 0.118334
2 H -0.157747 -3.034176 -0.615857 0.027786 -0.037765 -0.034373
3 H 1.974518 0.077251 -0.638901 -0.029575 0.006654 -0.022741
4 H -1.028317 -1.679717 -0.528618 0.034078 0.104780 -0.009763
5 H -0.992971 1.778752 -0.788058 0.034878 -0.002666 -0.051458
string: finished bead 13 energy= -39.352921
string: running bead 14
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 26.7s
Starting SCF solution at 26.7s
Final RHF results
------------------
Total SCF energy = -39.361897371586
One-electron energy = -78.467875142789
Two-electron energy = 26.165026860710
Nuclear repulsion energy = 12.940950910493
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.066979 0.107214 -0.971902 -0.046589 -0.004735 0.026274
2 H -0.122878 -2.861549 -1.009398 0.000135 -0.039357 0.061965
3 H 1.974630 0.077201 -0.638849 -0.033318 0.010376 -0.023671
4 H -1.040316 -1.642560 -0.486555 0.041905 0.026858 -0.090770
5 H -1.001873 1.768769 -0.804251 0.037867 0.006859 0.026202
string: finished bead 14 energy= -39.361897
string: running bead 15
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 26.8s
Starting SCF solution at 26.8s
Final RHF results
------------------
Total SCF energy = -39.398764043798
One-electron energy = -78.821976578648
Two-electron energy = 26.243744370876
Nuclear repulsion energy = 13.179468163973
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.038515 0.076884 -0.773810 -0.022695 0.030013 0.003703
2 H -0.090263 -2.634755 -1.333455 -0.019088 -0.040918 0.098897
3 H 1.974729 0.077130 -0.638713 -0.035830 0.006046 -0.026327
4 H -1.046476 -1.643939 -0.451653 0.050185 0.002712 -0.123577
5 H -1.001800 1.769080 -0.804793 0.027427 0.002147 0.047304
string: finished bead 15 energy= -39.398764
string: running bead 16
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 26.9s
Starting SCF solution at 26.9s
Final RHF results
------------------
Total SCF energy = -39.450899533614
One-electron energy = -79.338770058946
Two-electron energy = 26.405199465271
Nuclear repulsion energy = 13.482671060061
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.019977 0.050889 -0.650875 -0.013840 0.050025 0.021510
2 H -0.052919 -2.241906 -1.589157 -0.035122 -0.057212 0.127872
3 H 1.974698 0.077325 -0.638987 -0.033298 0.001898 -0.036542
4 H -1.057942 -1.649323 -0.432312 0.063897 0.000626 -0.158372
5 H -0.997310 1.763731 -0.807831 0.018364 0.004662 0.045532
string: finished bead 16 energy= -39.450900
string: running bead 17
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 27.1s
Starting SCF solution at 27.1s
Final RHF results
------------------
Total SCF energy = -39.495877982446
One-electron energy = -79.595274818966
Two-electron energy = 26.461781990833
Nuclear repulsion energy = 13.637614845687
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.004702 0.043571 -0.475531 -0.010457 0.045212 0.046510
2 H -0.042994 -1.868782 -1.778767 -0.033789 -0.068619 0.124843
3 H 1.974354 0.077452 -0.639279 -0.029974 -0.000141 -0.043138
4 H -1.059754 -1.663903 -0.422925 0.062090 0.017457 -0.160214
5 H -0.982863 1.759430 -0.821095 0.012130 0.006090 0.032000
string: finished bead 17 energy= -39.495878
string: running bead 18
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 27.2s
Starting SCF solution at 27.2s
Final RHF results
------------------
Total SCF energy = -39.521258542744
One-electron energy = -79.671785067239
Two-electron energy = 26.464755729130
Nuclear repulsion energy = 13.685770795366
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.011867 0.057632 -0.283035 -0.012705 0.025736 0.071843
2 H -0.063759 -1.479084 -1.877855 -0.026571 -0.062903 0.110154
3 H 1.966718 0.075677 -0.641143 -0.022576 -0.001454 -0.048550
4 H -1.057942 -1.669168 -0.421125 0.053972 0.031429 -0.142853
5 H -0.968904 1.758452 -0.835260 0.007880 0.007191 0.009407
string: finished bead 18 energy= -39.521259
string: running bead 19
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 27.3s
Starting SCF solution at 27.3s
Final RHF results
------------------
Total SCF energy = -39.546865684722
One-electron energy = -79.920556175527
Two-electron energy = 26.557228683834
Nuclear repulsion energy = 13.816461806970
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.032572 0.066112 -0.178812 -0.013756 0.010329 0.096983
2 H -0.090999 -0.986532 -1.969116 -0.015362 -0.041540 0.105394
3 H 1.952979 0.065424 -0.646420 -0.017569 -0.003483 -0.058994
4 H -1.054070 -1.667923 -0.420784 0.039431 0.034676 -0.122901
5 H -0.967430 1.756291 -0.837648 0.007256 0.000018 -0.020482
string: finished bead 19 energy= -39.546866
string: running bead 20
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 27.4s
Starting SCF solution at 27.4s
Final RHF results
------------------
Total SCF energy = -39.585596093894
One-electron energy = -80.395264377088
Two-electron energy = 26.741806180268
Nuclear repulsion energy = 14.067862102926
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.033996 0.057667 -0.251440 -0.013087 0.000730 0.087437
2 H -0.083541 -0.567775 -2.087877 -0.003640 -0.007299 0.123285
3 H 1.960023 0.047773 -0.635907 -0.020778 -0.005257 -0.065922
4 H -1.043328 -1.667078 -0.356948 0.026142 0.028322 -0.100638
5 H -0.967671 1.756230 -0.837663 0.011363 -0.016497 -0.044163
string: finished bead 20 energy= -39.585596
string: running bead 21
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 27.5s
Starting SCF solution at 27.5s
Final RHF results
------------------
Total SCF energy = -39.630464292698
One-electron energy = -80.872577146565
Two-electron energy = 26.903805857934
Nuclear repulsion energy = 14.338306995933
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.018832 0.045312 -0.446248 -0.008084 -0.007960 0.011364
2 H -0.096297 -0.406867 -2.210078 0.007210 0.030675 0.173480
3 H 1.971814 0.027202 -0.620192 -0.027725 -0.008976 -0.059379
4 H -1.026318 -1.635483 -0.155823 0.016029 0.016838 -0.075579
5 H -0.967771 1.756308 -0.837608 0.012570 -0.030578 -0.049885
string: finished bead 21 energy= -39.630464
string: running bead 22
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 27.6s
Starting SCF solution at 27.7s
Final RHF results
------------------
Total SCF energy = -39.677662477675
One-electron energy = -80.737536938768
Two-electron energy = 26.804399965731
Nuclear repulsion energy = 14.255474495361
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.018289 0.011203 -0.712745 -0.001340 -0.003296 -0.030581
2 H -0.111656 -0.399894 -2.482639 0.009407 0.035352 0.159572
3 H 1.971491 0.027023 -0.618991 -0.023011 -0.008374 -0.042844
4 H -1.011186 -1.606776 -0.082842 0.005787 0.003259 -0.047178
5 H -0.967817 1.756126 -0.837453 0.009157 -0.026941 -0.038969
string: finished bead 22 energy= -39.677662
string: running bead 23
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 27.8s
Starting SCF solution at 27.8s
Final RHF results
------------------
Total SCF energy = -39.714999553883
One-electron energy = -80.090370661927
Two-electron energy = 26.506266496256
Nuclear repulsion energy = 13.869104611788
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.020451 -0.026503 -0.932633 0.006528 0.012451 0.003461
2 H -0.142143 -0.501513 -2.810688 0.003279 0.011642 0.064113
3 H 1.961375 0.028894 -0.608896 -0.013292 -0.005032 -0.023032
4 H -0.996466 -1.582298 -0.067876 -0.000841 -0.004755 -0.024498
5 H -0.959663 1.747740 -0.822564 0.004325 -0.014306 -0.020044
string: finished bead 23 energy= -39.715000
string: running bead 24
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 28.0s
Starting SCF solution at 28.0s
Final RHF results
------------------
Total SCF energy = -39.726777965207
One-electron energy = -79.433576816874
Two-electron energy = 26.217903409263
Nuclear repulsion energy = 13.488895442405
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.037314 -0.078511 -1.124621 -0.003135 0.001651 0.001910
2 H -0.143764 -0.535878 -3.120344 0.001778 0.000359 -0.001596
3 H 1.941976 0.034704 -0.592520 0.003194 0.000046 -0.001458
4 H -0.971768 -1.542690 -0.026565 -0.001769 -0.003414 0.002027
5 H -0.940377 1.731145 -0.797648 -0.000068 0.001358 -0.000882
string: finished bead 24 energy= -39.726778
string: sum0,sum0_old= 0.785420645817707 1.17254029314906
1 T 0.200000000000000 2
string: gmax,grms,xrms,xmax= 0.173479738817620 4.670892865566818E-002
8.499546215894989E-002 0.723122447640174
@zts 7 0.084995 0.723122 -39.7268090 -39.3529208 -39.7267780 -39.3529208 -39.5375177 28.1
string: Path Energy # 7
string: 1 -39.7268089996187
string: 2 -39.7157125814948
string: 3 -39.6831468263630
string: 4 -39.6315424672466
string: 5 -39.5705570929659
string: 6 -39.5136567181935
string: 7 -39.4728335048072
string: 8 -39.4527743834488
string: 9 -39.4416081971816
string: 10 -39.4290665554119
string: 11 -39.4125112579354
string: 12 -39.3862228686150
string: 13 -39.3529208381753
string: 14 -39.3618973715862
string: 15 -39.3987640437983
string: 16 -39.4508995336145
string: 17 -39.4958779824464
string: 18 -39.5212585427440
string: 19 -39.5468656847220
string: 20 -39.5855960938942
string: 21 -39.6304642926982
string: 22 -39.6776624776750
string: 23 -39.7149995538833
string: 24 -39.7267779652069
string: iteration # 8
string: Fixed Point step
string: <g|s>= 0.143445339509322
string: <s|s>= 2.79307638269078
string: running bead 1
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 28.1s
Starting SCF solution at 28.1s
Final RHF results
------------------
Total SCF energy = -39.726847845245
One-electron energy = -79.444396334946
Two-electron energy = 26.222439133357
Nuclear repulsion energy = 13.495109356344
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000
2 H 0.000000 -0.000000 2.050686 0.000000 -0.000000 0.001931
3 H 1.933405 -0.000000 -0.683562 0.001820 -0.000000 -0.000644
4 H -0.966703 -1.674378 -0.683562 -0.000910 -0.001577 -0.000644
5 H -0.966703 1.674378 -0.683562 -0.000910 0.001577 -0.000644
string: finished bead 1 energy= -39.726848
string: running bead 2
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 28.2s
Starting SCF solution at 28.2s
Final RHF results
------------------
Total SCF energy = -39.718476436131
One-electron energy = -79.873736938392
Two-electron energy = 26.413314505043
Nuclear repulsion energy = 13.741945997219
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000001 -0.000002 -0.191983 0.000000 0.000001 -0.026658
2 H -0.000002 -0.000030 1.793724 -0.000000 -0.000002 -0.037936
3 H 1.973427 0.000000 -0.647923 -0.003895 0.000000 0.021531
4 H -0.986715 -1.709038 -0.647925 0.001947 0.003373 0.021533
5 H -0.986714 1.709037 -0.647920 0.001947 -0.003373 0.021530
string: finished bead 2 energy= -39.718476
string: running bead 3
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 28.3s
Starting SCF solution at 28.3s
Final RHF results
------------------
Total SCF energy = -39.692648624355
One-electron energy = -80.167909192180
Two-electron energy = 26.564152292929
Nuclear repulsion energy = 13.911108274896
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000007 -0.000362 -0.422029 0.000014 0.000061 -0.056767
2 H -0.000169 -0.002071 1.527679 -0.000009 -0.000213 -0.068536
3 H 2.001723 -0.000245 -0.622771 -0.010456 0.000036 0.041759
4 H -1.000948 -1.733915 -0.621917 0.005238 0.009110 0.041931
5 H -1.000805 1.733185 -0.623691 0.005213 -0.008995 0.041613
string: finished bead 3 energy= -39.692649
string: running bead 4
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 28.4s
Starting SCF solution at 28.4s
Final RHF results
------------------
Total SCF energy = -39.648729435053
One-electron energy = -80.317039141207
Two-electron energy = 26.668031678531
Nuclear repulsion energy = 14.000278027623
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000138 -0.003226 -0.703799 0.000218 0.001737 -0.089606
2 H -0.001151 -0.040947 1.241632 -0.000142 -0.003212 -0.086615
3 H 2.007298 0.000021 -0.617894 -0.018837 0.000249 0.058637
4 H -1.005513 -1.741229 -0.612841 0.009590 0.016858 0.061527
5 H -1.002803 1.736024 -0.621620 0.009170 -0.015631 0.056058
string: finished bead 4 energy= -39.648729
string: running bead 5
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 28.6s
Starting SCF solution at 28.6s
Final RHF results
------------------
Total SCF energy = -39.595009499467
One-electron energy = -80.200281173216
Two-electron energy = 26.657578224868
Nuclear repulsion energy = 13.947693448881
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000033 -0.001449 -0.969967 0.001593 0.007509 -0.115129
2 H -0.005040 -0.170556 1.006465 -0.000783 -0.013741 -0.089013
3 H 1.990434 0.014200 -0.601170 -0.024510 0.000489 0.067500
4 H -1.005397 -1.726141 -0.587873 0.013222 0.023267 0.080065
5 H -0.992128 1.725082 -0.615609 0.010478 -0.017525 0.056577
string: finished bead 5 energy= -39.595009
string: running bead 6
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 28.7s
Starting SCF solution at 28.7s
Final RHF results
------------------
Total SCF energy = -39.542479482900
One-electron energy = -79.856252358661
Two-electron energy = 26.533930160900
Nuclear repulsion energy = 13.779842714862
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.004401 0.018055 -1.181262 0.006333 0.018389 -0.113505
2 H -0.007714 -0.374242 0.821613 -0.002651 -0.025401 -0.092524
3 H 1.965083 0.048258 -0.577349 -0.025345 -0.000597 0.066966
4 H -1.011067 -1.703997 -0.547198 0.013467 0.021746 0.093521
5 H -0.980893 1.714228 -0.612998 0.008196 -0.014138 0.045542
string: finished bead 6 energy= -39.542479
string: running bead 7
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 28.8s
Starting SCF solution at 28.9s
Final RHF results
------------------
Total SCF energy = -39.502305233673
One-electron energy = -79.352168606041
Two-electron energy = 26.323737383573
Nuclear repulsion energy = 13.526125988795
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.023454 0.060008 -1.303007 0.009474 0.025647 -0.081257
2 H 0.002670 -0.737887 0.689856 -0.007110 -0.032069 -0.090993
3 H 1.953601 0.093594 -0.562213 -0.022790 -0.003458 0.054528
4 H -1.027359 -1.697116 -0.520909 0.016262 0.017872 0.095884
5 H -0.976916 1.710478 -0.613336 0.004164 -0.007992 0.021837
string: finished bead 7 energy= -39.502305
string: running bead 8
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 29.0s
Starting SCF solution at 29.0s
Final RHF results
------------------
Total SCF energy = -39.474478907021
One-electron energy = -78.561494014232
Two-electron energy = 25.971482445624
Nuclear repulsion energy = 13.115532661586
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.041324 0.086817 -1.394960 -0.000084 0.005911 -0.031653
2 H 0.023748 -1.174489 0.603250 -0.010153 -0.025028 -0.073761
3 H 1.953067 0.113974 -0.559852 -0.012695 -0.003989 0.034805
4 H -1.060662 -1.703374 -0.489444 0.024046 0.020045 0.070720
5 H -0.976586 1.710500 -0.613208 -0.001113 0.003062 -0.000110
string: finished bead 8 energy= -39.474479
string: running bead 9
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 29.1s
Starting SCF solution at 29.1s
Final RHF results
------------------
Total SCF energy = -39.458931869591
One-electron energy = -77.958812110638
Two-electron energy = 25.701835752203
Nuclear repulsion energy = 12.798044488844
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.059668 0.100108 -1.393418 -0.008604 -0.014545 0.019193
2 H 0.031676 -1.665087 0.534802 -0.010617 -0.016312 -0.061121
3 H 1.958444 0.113547 -0.561067 -0.010038 -0.003584 0.015829
4 H -1.107419 -1.699308 -0.456413 0.032652 0.026343 0.045041
5 H -0.993196 1.712481 -0.619655 -0.003392 0.008098 -0.018943
string: finished bead 9 energy= -39.458932
string: running bead 10
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 29.2s
Starting SCF solution at 29.2s
Final RHF results
------------------
Total SCF energy = -39.446250580767
One-electron energy = -77.371327568567
Two-electron energy = 25.437005862441
Nuclear repulsion energy = 12.488071125359
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.070980 0.132983 -1.386367 -0.020208 -0.031544 0.057083
2 H -0.022957 -2.166354 0.407327 -0.003429 -0.005730 -0.047326
3 H 1.961205 0.112859 -0.560955 -0.007726 -0.005235 0.001351
4 H -1.110274 -1.703119 -0.449343 0.034058 0.033929 0.019633
5 H -1.020710 1.730897 -0.636845 -0.002695 0.008580 -0.030741
string: finished bead 10 energy= -39.446251
string: running bead 11
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 29.3s
Starting SCF solution at 29.4s
Final RHF results
------------------
Total SCF energy = -39.435018971065
One-electron energy = -77.003464843907
Two-electron energy = 25.271356276875
Nuclear repulsion energy = 12.297089595968
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.069434 0.162918 -1.356188 -0.029606 -0.037418 0.083683
2 H -0.147381 -2.529256 0.292272 0.002499 0.000929 -0.042316
3 H 1.960993 0.112883 -0.560887 -0.006657 -0.006741 -0.008291
4 H -1.089221 -1.719223 -0.433615 0.031746 0.040260 0.007231
5 H -1.028685 1.789072 -0.730735 0.002019 0.002969 -0.040307
string: finished bead 11 energy= -39.435019
string: running bead 12
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 29.5s
Starting SCF solution at 29.5s
Final RHF results
------------------
Total SCF energy = -39.410606805079
One-electron energy = -77.249289764775
Two-electron energy = 25.406513988626
Nuclear repulsion energy = 12.432168971070
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.085197 0.192109 -1.313012 -0.042641 -0.049958 0.120159
2 H -0.204096 -2.631916 -0.094672 -0.039711 0.055826 -0.050090
3 H 1.961063 0.112923 -0.560900 -0.010847 -0.005384 -0.022782
4 H -1.095801 -1.732717 -0.375525 0.081654 -0.002766 0.001318
5 H -1.057830 1.801274 -0.815359 0.011544 0.002282 -0.048605
string: finished bead 12 energy= -39.410607
string: running bead 13
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 29.8s
Starting SCF solution at 29.8s
Final RHF results
------------------
Total SCF energy = -39.388864612317
One-electron energy = -77.502269912598
Two-electron energy = 25.630271157990
Nuclear repulsion energy = 12.483134142292
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.098751 0.198475 -1.184335 -0.042947 -0.052797 0.122406
2 H -0.212014 -2.809630 -0.480141 -0.003375 0.009501 -0.013621
3 H 1.964788 0.114091 -0.561450 -0.025152 0.002568 -0.034071
4 H -1.099774 -1.731751 -0.370153 0.049151 0.029476 -0.031711
5 H -1.079863 1.804231 -0.854097 0.022324 0.011251 -0.043003
string: finished bead 13 energy= -39.388865
string: running bead 14
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 30.0s
Starting SCF solution at 30.0s
Final RHF results
------------------
Total SCF energy = -39.374737883305
One-electron energy = -77.992687287355
Two-electron energy = 25.947672708296
Nuclear repulsion energy = 12.670276695754
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.069095 0.143955 -1.032951 -0.040762 -0.010137 0.048977
2 H -0.169240 -2.832528 -0.760024 0.006997 -0.040695 0.040834
3 H 1.965054 0.114162 -0.561323 -0.022899 0.008102 -0.026660
4 H -1.116509 -1.661100 -0.325579 0.028399 0.020859 -0.068071
5 H -1.096154 1.780353 -0.909264 0.028264 0.021871 0.004920
string: finished bead 14 energy= -39.374738
string: running bead 15
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 30.1s
Starting SCF solution at 30.1s
Final RHF results
------------------
Total SCF energy = -39.403219468011
One-electron energy = -78.397809008887
Two-electron energy = 26.082652408383
Nuclear repulsion energy = 12.911937132493
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.029259 0.080613 -0.894833 -0.013227 0.044450 0.005892
2 H -0.110754 -2.706791 -1.086402 -0.013373 -0.047076 0.089130
3 H 1.965327 0.114174 -0.561279 -0.018469 0.003764 -0.027900
4 H -1.128850 -1.629450 -0.302682 0.028477 -0.021371 -0.105833
5 H -1.099988 1.757319 -0.949481 0.016592 0.020234 0.038711
string: finished bead 15 energy= -39.403219
string: running bead 16
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 30.3s
Starting SCF solution at 30.3s
Final RHF results
------------------
Total SCF energy = -39.458394454681
One-electron energy = -78.750784291060
Two-electron energy = 26.164452810555
Nuclear repulsion energy = 13.127937025824
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.006383 0.024217 -0.778719 -0.002924 0.076837 0.017472
2 H -0.053116 -2.475344 -1.431100 -0.027449 -0.069590 0.110371
3 H 1.965923 0.115017 -0.561812 -0.011828 0.000642 -0.035286
4 H -1.139348 -1.631936 -0.293941 0.037177 -0.030923 -0.137489
5 H -1.089586 1.743644 -0.981369 0.005024 0.023033 0.044933
string: finished bead 16 energy= -39.458394
string: running bead 17
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 30.4s
Starting SCF solution at 30.4s
Final RHF results
------------------
Total SCF energy = -39.518241266074
One-electron energy = -79.147293892146
Two-electron energy = 26.274300809343
Nuclear repulsion energy = 13.354751816728
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.035975 -0.010693 -0.685147 -0.007995 0.078730 0.049763
2 H -0.012602 -2.148569 -1.694663 -0.030997 -0.081901 0.111665
3 H 1.966219 0.115262 -0.561965 -0.004644 -0.000972 -0.044100
4 H -1.154033 -1.645230 -0.281997 0.043843 -0.021129 -0.152239
5 H -1.068885 1.732079 -1.027076 -0.000206 0.025271 0.034911
string: finished bead 17 energy= -39.518241
string: running bead 18
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 30.6s
Starting SCF solution at 30.6s
Final RHF results
------------------
Total SCF energy = -39.560174775749
One-electron energy = -79.477400884498
Two-electron energy = 26.376952823204
Nuclear repulsion energy = 13.540273285544
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.059049 0.000442 -0.565022 -0.015412 0.065966 0.077731
2 H -0.001885 -1.782353 -1.870503 -0.026566 -0.073746 0.102707
3 H 1.966028 0.115286 -0.562187 -0.001235 -0.002795 -0.050995
4 H -1.153046 -1.664804 -0.271221 0.041613 -0.008558 -0.146425
5 H -1.041797 1.725208 -1.066262 0.001600 0.019133 0.016982
string: finished bead 18 energy= -39.560175
string: running bead 19
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 30.8s
Starting SCF solution at 30.8s
Final RHF results
------------------
Total SCF energy = -39.584999681222
One-electron energy = -79.749802637729
Two-electron energy = 26.473110336076
Nuclear repulsion energy = 13.691692620431
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.086057 0.037445 -0.445337 -0.017846 0.052703 0.098007
2 H -0.031454 -1.379729 -1.999966 -0.019171 -0.053247 0.093109
3 H 1.947729 0.106217 -0.566424 -0.002621 -0.005802 -0.056419
4 H -1.144413 -1.675600 -0.265957 0.033685 -0.000268 -0.130084
5 H -1.030523 1.724716 -1.082070 0.005954 0.006614 -0.004614
string: finished bead 19 energy= -39.585000
string: running bead 20
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 31.0s
Starting SCF solution at 31.0s
Final RHF results
------------------
Total SCF energy = -39.614656323193
One-electron energy = -80.039092590434
Two-electron energy = 26.577462559716
Nuclear repulsion energy = 13.846973707525
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.100396 0.048317 -0.424416 -0.019811 0.033399 0.100555
2 H -0.055386 -0.914032 -2.170289 -0.010924 -0.017524 0.092027
3 H 1.943112 0.085463 -0.563352 -0.000481 -0.008043 -0.059683
4 H -1.131232 -1.682803 -0.259632 0.021394 0.001351 -0.103171
5 H -1.030943 1.725251 -1.083371 0.009823 -0.009184 -0.029727
string: finished bead 20 energy= -39.614656
string: running bead 21
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 31.1s
Starting SCF solution at 31.1s
Final RHF results
------------------
Total SCF energy = -39.653492424044
One-electron energy = -80.228316581035
Two-electron energy = 26.626510919570
Nuclear repulsion energy = 13.948313237420
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.087754 0.022584 -0.550557 -0.014524 0.020910 0.073619
2 H -0.021412 -0.639511 -2.365794 -0.005428 0.011972 0.093407
3 H 1.945583 0.040890 -0.515428 -0.002541 -0.010910 -0.054157
4 H -1.118903 -1.670789 -0.196071 0.012435 -0.003097 -0.071216
5 H -1.031353 1.725170 -1.083509 0.010058 -0.018876 -0.041652
string: finished bead 21 energy= -39.653492
string: running bead 22
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 31.2s
Starting SCF solution at 31.2s
Final RHF results
------------------
Total SCF energy = -39.692748966526
One-electron energy = -80.126502338403
Two-electron energy = 26.546228321217
Nuclear repulsion energy = 13.887525050659
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.064102 -0.018362 -0.756522 -0.004489 0.013589 0.043616
2 H -0.014555 -0.606533 -2.600577 -0.001261 0.020012 0.074170
3 H 1.942585 0.034962 -0.508599 -0.004115 -0.010865 -0.039437
4 H -1.091660 -1.621270 -0.082198 0.004806 -0.007577 -0.042606
5 H -1.031440 1.725144 -1.083450 0.005059 -0.015160 -0.035743
string: finished bead 22 energy= -39.692749
string: running bead 23
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 31.4s
Starting SCF solution at 31.4s
Final RHF results
------------------
Total SCF energy = -39.718421303411
One-electron energy = -79.803471355614
Two-electron energy = 26.383675589324
Nuclear repulsion energy = 13.701374462879
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.049410 -0.075828 -0.971333 0.000584 0.007061 0.020014
2 H -0.013220 -0.683808 -2.857125 -0.000625 0.010182 0.039108
3 H 1.922256 0.041084 -0.492532 -0.000283 -0.006031 -0.019857
4 H -1.070010 -1.576505 -0.050511 0.000364 -0.007444 -0.020593
5 H -1.018914 1.713720 -1.060103 -0.000040 -0.003768 -0.018672
string: finished bead 23 energy= -39.718421
string: running bead 24
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 31.5s
Starting SCF solution at 31.5s
Final RHF results
------------------
Total SCF energy = -39.726726932214
One-electron energy = -79.381195566888
Two-electron energy = 26.195597192637
Nuclear repulsion energy = 13.458871442037
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.043572 -0.128731 -1.141255 0.000370 -0.000710 0.002529
2 H 0.004447 -0.738760 -3.104554 0.001870 -0.000454 -0.004429
3 H 1.885966 0.052341 -0.468026 0.002593 -0.000533 -0.000885
4 H -1.043959 -1.518591 -0.000437 -0.002179 -0.003777 0.003340
5 H -0.994757 1.693535 -1.020054 -0.002654 0.005474 -0.000555
string: finished bead 24 energy= -39.726727
string: sum0,sum0_old= 0.595707438450081 0.785420645817707
1 T 0.200000000000000 3
string: gmax,grms,xrms,xmax= 0.152239088812320 4.067853100326457E-002
0.136820309020620 1.19599313759385
@zts 8 0.136820 1.195993 -39.7268478 -39.3888646 -39.7267269 -39.3747379 -39.5561026 31.5
string: Path Energy # 8
string: 1 -39.7268478452449
string: 2 -39.7184764361311
string: 3 -39.6926486243551
string: 4 -39.6487294350529
string: 5 -39.5950094994671
string: 6 -39.5424794829003
string: 7 -39.5023052336726
string: 8 -39.4744789070214
string: 9 -39.4589318695906
string: 10 -39.4462505807674
string: 11 -39.4350189710649
string: 12 -39.4106068050790
string: 13 -39.3888646123166
string: 14 -39.3747378833049
string: 15 -39.4032194680109
string: 16 -39.4583944546807
string: 17 -39.5182412660743
string: 18 -39.5601747757490
string: 19 -39.5849996812215
string: 20 -39.6146563231926
string: 21 -39.6534924240439
string: 22 -39.6927489665263
string: 23 -39.7184213034106
string: 24 -39.7267269322144
string: iteration # 9
string: Fixed Point step
string: <g|s>= 0.111277668710009
string: <s|s>= 3.47053852044673
string: running bead 1
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 31.6s
Starting SCF solution at 31.6s
Final RHF results
------------------
Total SCF energy = -39.726863272657
One-electron energy = -79.483857122511
Two-electron energy = 26.239224254141
Nuclear repulsion energy = 13.517769595713
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
2 H 0.000000 -0.000000 2.047248 0.000000 0.000000 0.000311
3 H 1.930164 -0.000000 -0.682416 0.000293 0.000000 -0.000104
4 H -0.965083 -1.671571 -0.682416 -0.000146 -0.000254 -0.000104
5 H -0.965083 1.671571 -0.682416 -0.000146 0.000254 -0.000104
string: finished bead 1 energy= -39.726863
string: running bead 2
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 31.7s
Starting SCF solution at 31.7s
Final RHF results
------------------
Total SCF energy = -39.719406896345
One-electron energy = -79.672104248509
Two-electron energy = 26.327429171284
Nuclear repulsion energy = 13.625268180880
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000003 -0.000040 -0.162615 0.000002 0.000003 -0.024711
2 H -0.000037 -0.000409 1.834344 -0.000002 -0.000040 -0.031682
3 H 1.990992 -0.000011 -0.628038 0.005143 0.000009 0.018796
4 H -0.995516 -1.724290 -0.627877 -0.002568 -0.004440 0.018831
5 H -0.995483 1.724212 -0.628214 -0.002575 0.004469 0.018766
string: finished bead 2 energy= -39.719407
string: running bead 3
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 31.8s
Starting SCF solution at 31.8s
Final RHF results
------------------
Total SCF energy = -39.695510528066
One-electron energy = -79.892115252037
Two-electron energy = 26.446034959460
Nuclear repulsion energy = 13.750569764511
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.000021 -0.001443 -0.375159 0.000028 0.000427 -0.051809
2 H -0.000329 -0.015023 1.580974 -0.000059 -0.001506 -0.064051
3 H 2.028791 0.000086 -0.594451 0.003907 0.000289 0.038574
4 H -1.015140 -1.758228 -0.588419 -0.001876 -0.002967 0.039826
5 H -1.013723 1.755710 -0.599465 -0.001999 0.003757 0.037460
string: finished bead 3 energy= -39.695511
string: running bead 4
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 31.9s
Starting SCF solution at 31.9s
Final RHF results
------------------
Total SCF energy = -39.654942249706
One-electron energy = -80.027174108404
Two-electron energy = 26.543075865875
Nuclear repulsion energy = 13.829155992823
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.001845 -0.006611 -0.644599 0.000622 0.004607 -0.099943
2 H -0.001994 -0.124812 1.324420 -0.000548 -0.011010 -0.069945
3 H 2.028494 0.010823 -0.585437 -0.006682 0.001458 0.056368
4 H -1.023408 -1.761901 -0.563129 0.003898 0.008054 0.065492
5 H -1.013481 1.755547 -0.599427 0.002709 -0.003108 0.048027
string: finished bead 4 energy= -39.654942
string: running bead 5
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 32.0s
Starting SCF solution at 32.0s
Final RHF results
------------------
Total SCF energy = -39.605635210439
One-electron energy = -79.978020906499
Two-electron energy = 26.559002425369
Nuclear repulsion energy = 13.813383270691
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.006870 0.005101 -0.857264 0.004821 0.016816 -0.130197
2 H -0.005982 -0.300652 1.147129 -0.002117 -0.029600 -0.066106
3 H 1.995969 0.058262 -0.552668 -0.019344 0.003339 0.064581
4 H -1.035216 -1.729370 -0.492684 0.009190 0.018693 0.088324
5 H -1.004905 1.748369 -0.597821 0.007451 -0.009249 0.043398
string: finished bead 5 energy= -39.605635
string: running bead 6
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 32.1s
Starting SCF solution at 32.1s
Final RHF results
------------------
Total SCF energy = -39.559070222353
One-electron energy = -79.807294297920
Two-electron energy = 26.511514982081
Nuclear repulsion energy = 13.736709093486
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.001944 0.036831 -0.971312 0.016596 0.042427 -0.115047
2 H 0.006596 -0.600226 1.007431 -0.006301 -0.049513 -0.078205
3 H 1.969993 0.122500 -0.526486 -0.029381 0.003277 0.061961
4 H -1.063525 -1.704232 -0.429733 0.009491 0.016608 0.107752
5 H -1.000359 1.743946 -0.598622 0.009595 -0.012799 0.023539
string: finished bead 6 energy= -39.559070
string: running bead 7
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 32.2s
Starting SCF solution at 32.2s
Final RHF results
------------------
Total SCF energy = -39.511871453007
One-electron energy = -79.085480833998
Two-electron energy = 26.218082054290
Nuclear repulsion energy = 13.355527326700
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.027210 0.075990 -1.112638 0.020865 0.053400 -0.088459
2 H 0.031169 -0.971072 0.914315 -0.006609 -0.054618 -0.055960
3 H 1.963567 0.171815 -0.513991 -0.028175 0.001711 0.045519
4 H -1.082496 -1.694719 -0.405784 0.007134 0.008506 0.097773
5 H -0.999132 1.742581 -0.598993 0.006785 -0.009000 0.001127
string: finished bead 7 energy= -39.511871
string: running bead 8
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 32.4s
Starting SCF solution at 32.4s
Final RHF results
------------------
Total SCF energy = -39.477181687678
One-electron energy = -78.139176267870
Two-electron energy = 25.800208831353
Nuclear repulsion energy = 12.861785748838
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.059006 0.112024 -1.262713 0.012204 0.027473 -0.029728
2 H 0.050657 -1.356678 0.831841 0.004468 -0.034918 -0.034637
3 H 1.968786 0.191306 -0.508791 -0.017583 -0.000423 0.023706
4 H -1.103284 -1.690997 -0.377213 0.000946 0.008402 0.054002
5 H -0.999036 1.742367 -0.598882 -0.000035 -0.000534 -0.013344
string: finished bead 8 energy= -39.477182
string: running bead 9
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 32.5s
Starting SCF solution at 32.5s
Final RHF results
------------------
Total SCF energy = -39.460748546876
One-electron energy = -77.327315836920
Two-electron energy = 25.425310393309
Nuclear repulsion energy = 12.441256896736
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.087479 0.151839 -1.336428 0.000707 -0.000113 0.022105
2 H 0.043842 -1.783191 0.745782 0.016887 -0.019721 -0.021982
3 H 1.979067 0.191659 -0.505691 -0.009998 -0.004131 0.007088
4 H -1.131331 -1.696246 -0.319100 -0.002772 0.019772 0.015253
5 H -1.012915 1.751315 -0.602887 -0.004825 0.004193 -0.022464
string: finished bead 9 energy= -39.460749
string: running bead 10
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 32.6s
Starting SCF solution at 32.6s
Final RHF results
------------------
Total SCF energy = -39.455151276925
One-electron energy = -76.586309049501
Two-electron energy = 25.072256177466
Nuclear repulsion energy = 12.058901595110
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.099232 0.211312 -1.392844 -0.010566 -0.015193 0.045799
2 H -0.028790 -2.200539 0.637224 0.024693 -0.016280 -0.011787
3 H 1.979243 0.191659 -0.505462 -0.002587 -0.008906 -0.001079
4 H -1.139355 -1.710601 -0.287441 -0.003908 0.033983 -0.007152
5 H -1.039243 1.790145 -0.631104 -0.007632 0.006397 -0.025780
string: finished bead 10 energy= -39.455151
string: running bead 11
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 32.8s
Starting SCF solution at 32.8s
Final RHF results
------------------
Total SCF energy = -39.451295643671
One-electron energy = -76.233507348481
Two-electron energy = 24.889749155079
Nuclear repulsion energy = 11.892462549730
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.101980 0.258792 -1.414881 -0.022312 -0.021445 0.066004
2 H -0.158170 -2.442134 0.499110 0.005237 0.000945 -0.028038
3 H 1.979245 0.191585 -0.505277 0.004152 -0.012747 -0.006161
4 H -1.130148 -1.727501 -0.231309 0.019793 0.027855 -0.000452
5 H -1.057046 1.861233 -0.744796 -0.006870 0.005393 -0.031353
string: finished bead 11 energy= -39.451296
string: running bead 12
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 32.9s
Starting SCF solution at 32.9s
Final RHF results
------------------
Total SCF energy = -39.432526908510
One-electron energy = -76.540309468899
Two-electron energy = 25.021217594828
Nuclear repulsion energy = 12.086564965561
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.115070 0.278391 -1.412181 -0.031442 -0.029564 0.093078
2 H -0.154496 -2.382623 0.147934 -0.082039 0.069074 -0.044815
3 H 1.979482 0.190713 -0.505350 0.005400 -0.014721 -0.015368
4 H -1.159983 -1.720167 -0.083488 0.112562 -0.032439 0.003719
5 H -1.115704 1.840998 -0.806058 -0.004481 0.007650 -0.036614
string: finished bead 12 energy= -39.432527
string: running bead 13
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 33.1s
Starting SCF solution at 33.1s
Final RHF results
------------------
Total SCF energy = -39.416768932797
One-electron energy = -76.857606940350
Two-electron energy = 25.234987367704
Nuclear repulsion energy = 12.205850639849
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.113173 0.293859 -1.284755 -0.033465 -0.034085 0.115755
2 H -0.210355 -2.546407 -0.215264 -0.050458 0.058202 -0.003899
3 H 1.980487 0.190616 -0.504929 -0.003935 -0.010274 -0.030792
4 H -1.160429 -1.713479 -0.071411 0.084413 -0.025714 -0.039349
5 H -1.157641 1.852792 -0.848970 0.003446 0.011871 -0.041715
string: finished bead 13 energy= -39.416769
string: running bead 14
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 33.2s
Starting SCF solution at 33.2s
Final RHF results
------------------
Total SCF energy = -39.394672475242
One-electron energy = -77.325468856665
Two-electron energy = 25.594859449843
Nuclear repulsion energy = 12.335936931580
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.084278 0.252565 -1.068036 -0.033919 -0.022284 0.090245
2 H -0.215539 -2.710557 -0.428795 0.013692 -0.027997 0.012484
3 H 1.985789 0.189350 -0.505060 -0.011648 0.000431 -0.031916
4 H -1.163026 -1.623576 -0.032616 0.018520 0.024269 -0.046326
5 H -1.172766 1.852393 -0.861278 0.013355 0.025581 -0.024487
string: finished bead 14 energy= -39.394672
string: running bead 15
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 33.4s
Starting SCF solution at 33.4s
Final RHF results
------------------
Total SCF energy = -39.403126537706
One-electron energy = -77.783985095222
Two-electron energy = 25.830621545893
Nuclear repulsion energy = 12.550237011624
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.030398 0.166996 -0.935233 -0.016670 0.041834 0.013153
2 H -0.178631 -2.679978 -0.740952 0.005054 -0.056076 0.067329
3 H 1.985732 0.189341 -0.504888 0.001003 0.000916 -0.025107
4 H -1.175652 -1.532114 0.011804 0.001756 -0.021767 -0.075913
5 H -1.175556 1.837433 -0.873546 0.008856 0.035094 0.020538
string: finished bead 15 energy= -39.403127
string: running bead 16
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 33.5s
Starting SCF solution at 33.5s
Final RHF results
------------------
Total SCF energy = -39.453129227222
One-electron energy = -78.026852871568
Two-electron energy = 25.869307069337
Nuclear repulsion energy = 12.704416575009
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.018555 0.079016 -0.812664 0.005814 0.098829 -0.007474
2 H -0.141782 -2.608484 -1.126732 -0.013580 -0.080307 0.099075
3 H 1.985509 0.189748 -0.504723 0.010654 -0.000251 -0.027548
4 H -1.184177 -1.506402 0.040110 0.000350 -0.057115 -0.106444
5 H -1.164223 1.825707 -0.888502 -0.003238 0.038845 0.042392
string: finished bead 16 energy= -39.453129
string: running bead 17
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 33.6s
Starting SCF solution at 33.6s
Final RHF results
------------------
Total SCF energy = -39.524714131312
One-electron energy = -78.327732609548
Two-electron energy = 25.925844852987
Nuclear repulsion energy = 12.877173625249
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.061254 0.013510 -0.757124 -0.001409 0.118187 0.012877
2 H -0.110354 -2.368338 -1.474041 -0.018158 -0.101209 0.099031
3 H 1.985515 0.189960 -0.504575 0.024013 0.000275 -0.032012
4 H -1.202572 -1.511721 0.085553 0.003516 -0.059560 -0.120663
5 H -1.142764 1.818123 -0.907294 -0.007963 0.042307 0.040768
string: finished bead 17 energy= -39.524714
string: running bead 18
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 33.8s
Starting SCF solution at 33.8s
Final RHF results
------------------
Total SCF energy = -39.590237335274
One-electron energy = -78.689008518593
Two-electron energy = 26.024738279627
Nuclear repulsion energy = 13.074032903693
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.093801 -0.002419 -0.725096 -0.015300 0.117878 0.029899
2 H -0.082057 -2.034920 -1.755527 -0.013498 -0.095129 0.086589
3 H 1.985790 0.190010 -0.504360 0.033698 -0.000728 -0.034942
4 H -1.213506 -1.545959 0.113643 -0.000099 -0.057268 -0.110773
5 H -1.117840 1.804741 -0.973192 -0.004800 0.035247 0.029227
string: finished bead 18 energy= -39.590237
string: running bead 19
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 33.9s
Starting SCF solution at 33.9s
Final RHF results
------------------
Total SCF energy = -39.623264913284
One-electron energy = -79.001447187554
Two-electron energy = 26.130016709815
Nuclear repulsion energy = 13.248165564455
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.101526 0.038001 -0.649291 -0.021264 0.120943 0.056668
2 H -0.058446 -1.751884 -1.906217 -0.010537 -0.077605 0.070359
3 H 1.983001 0.187362 -0.504858 0.029669 -0.006421 -0.039870
4 H -1.198700 -1.562376 0.124746 0.000294 -0.055740 -0.098121
5 H -1.079752 1.776193 -1.141964 0.001838 0.018823 0.010964
string: finished bead 19 energy= -39.623265
string: running bead 20
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 34.1s
Starting SCF solution at 34.1s
Final RHF results
------------------
Total SCF energy = -39.643532343606
One-electron energy = -79.343404345105
Two-electron energy = 26.261074731058
Nuclear repulsion energy = 13.438797270441
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.121510 0.062343 -0.574609 -0.023601 0.096857 0.084650
2 H -0.077065 -1.443440 -2.037999 -0.010011 -0.046168 0.059226
3 H 1.963987 0.165166 -0.504741 0.025254 -0.011415 -0.044001
4 H -1.194772 -1.562250 0.125555 0.004451 -0.044399 -0.088730
5 H -1.073257 1.719904 -1.297755 0.003907 0.005125 -0.011145
string: finished bead 20 energy= -39.643532
string: running bead 21
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 34.2s
Starting SCF solution at 34.2s
Final RHF results
------------------
Total SCF energy = -39.667852850260
One-electron energy = -79.598385609609
Two-electron energy = 26.350426833642
Nuclear repulsion energy = 13.580105925707
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.121545 0.062475 -0.574487 -0.021537 0.055168 0.086277
2 H -0.083176 -1.085203 -2.230699 -0.005800 -0.006557 0.054165
3 H 1.961392 0.134987 -0.480906 0.023672 -0.014982 -0.042322
4 H -1.167389 -1.536067 0.162368 0.003368 -0.030650 -0.066580
5 H -1.089416 1.714876 -1.316339 0.000297 -0.002979 -0.031540
string: finished bead 21 energy= -39.667853
string: running bead 22
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 34.4s
Starting SCF solution at 34.4s
Final RHF results
------------------
Total SCF energy = -39.698416391523
One-electron energy = -79.594679312638
Two-electron energy = 26.318079874437
Nuclear repulsion energy = 13.578183046678
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.113635 0.000138 -0.698338 -0.014014 0.024857 0.055439
2 H -0.018656 -0.943268 -2.446136 -0.002229 0.013982 0.043184
3 H 1.933530 0.102076 -0.373561 0.021268 -0.015063 -0.029466
4 H -1.166946 -1.488108 0.233215 0.000030 -0.024098 -0.034447
5 H -1.090025 1.714405 -1.316020 -0.005055 0.000322 -0.034710
string: finished bead 22 energy= -39.698416
string: running bead 23
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 34.5s
Starting SCF solution at 34.5s
Final RHF results
------------------
Total SCF energy = -39.719782596106
One-electron energy = -79.398007392724
Two-electron energy = 26.210718166833
Nuclear repulsion energy = 13.467506629786
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.099398 -0.081009 -0.875212 -0.006526 0.005620 0.033944
2 H 0.004829 -1.000669 -2.680575 0.000265 0.006388 0.013529
3 H 1.890295 0.115414 -0.343584 0.016343 -0.008666 -0.012702
4 H -1.144722 -1.413922 0.275716 -0.000821 -0.013503 -0.013158
5 H -1.083495 1.703011 -1.295922 -0.009261 0.010161 -0.021613
string: finished bead 23 energy= -39.719783
string: running bead 24
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 34.6s
Starting SCF solution at 34.6s
Final RHF results
------------------
Total SCF energy = -39.725884105510
One-electron energy = -79.158728065116
Two-electron energy = 26.100912344331
Nuclear repulsion energy = 13.331931615275
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.088769 -0.152699 -1.025920 0.001796 -0.003819 0.007708
2 H 0.035290 -1.086574 -2.885232 0.002975 -0.006577 -0.015817
3 H 1.823280 0.137223 -0.302027 0.007756 -0.001532 0.003041
4 H -1.123908 -1.342676 0.308520 -0.002754 -0.004346 0.007631
5 H -1.066684 1.680206 -1.236260 -0.009773 0.016274 -0.002563
string: finished bead 24 energy= -39.725884
string: sum0,sum0_old= 0.554331873479531 0.595707438450081
1 T 0.200000000000000 4
string: gmax,grms,xrms,xmax= 0.130196931325149 3.924042252149386E-002
0.168109151428158 1.42671427761269
@zts 9 0.168109 1.426714 -39.7268633 -39.4167689 -39.7258841 -39.3946725 -39.5671494 34.8
string: Path Energy # 9
string: 1 -39.7268632726569
string: 2 -39.7194068963452
string: 3 -39.6955105280656
string: 4 -39.6549422497063
string: 5 -39.6056352104386
string: 6 -39.5590702223531
string: 7 -39.5118714530075
string: 8 -39.4771816876785
string: 9 -39.4607485468760
string: 10 -39.4551512769246
string: 11 -39.4512956436715
string: 12 -39.4325269085103
string: 13 -39.4167689327967
string: 14 -39.3946724752420
string: 15 -39.4031265377060
string: 16 -39.4531292272223
string: 17 -39.5247141313120
string: 18 -39.5902373352740
string: 19 -39.6232649132840
string: 20 -39.6435323436057
string: 21 -39.6678528502597
string: 22 -39.6984163915229
string: 23 -39.7197825961059
string: 24 -39.7258841055102
string: iteration # 10
string: Fixed Point step
string: <g|s>= 3.631262336589249E-002
string: <s|s>= 0.374283486889538
string: running bead 1
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 34.9s
Starting SCF solution at 34.9s
Final RHF results
------------------
Total SCF energy = -39.726863631799
One-electron energy = -79.493991454663
Two-electron energy = 26.243534490826
Nuclear repulsion energy = 13.523593332039
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
2 H 0.000000 -0.000000 2.046367 0.000000 0.000000 -0.000107
3 H 1.929333 -0.000000 -0.682123 -0.000101 0.000000 0.000036
4 H -0.964667 -1.670852 -0.682122 0.000051 0.000087 0.000036
5 H -0.964667 1.670852 -0.682122 0.000051 -0.000087 0.000036
string: finished bead 1 energy= -39.726864
string: running bead 2
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 35.0s
Starting SCF solution at 35.0s
Final RHF results
------------------
Total SCF energy = -39.719740987049
One-electron energy = -79.616589047851
Two-electron energy = 26.303548637869
Nuclear repulsion energy = 13.593299422933
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000004 -0.000117 -0.152238 0.000002 0.000010 -0.023604
2 H -0.000052 -0.001008 1.847948 -0.000004 -0.000098 -0.029827
3 H 1.995046 -0.000025 -0.623350 0.007481 0.000022 0.017807
4 H -0.997578 -1.727877 -0.622929 -0.003734 -0.006445 0.017890
5 H -0.997479 1.727646 -0.623748 -0.003745 0.006510 0.017734
string: finished bead 2 energy= -39.719741
string: running bead 3
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 35.1s
Starting SCF solution at 35.1s
Final RHF results
------------------
Total SCF energy = -39.696852913049
One-electron energy = -79.816114471389
Two-electron energy = 26.412703106006
Nuclear repulsion energy = 13.706558452333
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000105 -0.002611 -0.358223 0.000052 0.000625 -0.050968
2 H -0.000430 -0.022941 1.602079 -0.000084 -0.002365 -0.061142
3 H 2.034454 0.000252 -0.588300 0.007256 0.000508 0.037311
4 H -1.018748 -1.764408 -0.578136 -0.003548 -0.005645 0.039249
5 H -1.016351 1.759570 -0.596772 -0.003676 0.006876 0.035551
string: finished bead 3 energy= -39.696853
string: running bead 4
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 35.2s
Starting SCF solution at 35.2s
Final RHF results
------------------
Total SCF energy = -39.656932494749
One-electron energy = -79.972947530794
Two-electron energy = 26.518623023098
Nuclear repulsion energy = 13.797392012947
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.002512 -0.008905 -0.621323 0.000961 0.005623 -0.099115
2 H -0.001664 -0.165927 1.347839 -0.000734 -0.014523 -0.068124
3 H 2.032207 0.018430 -0.577883 -0.004160 0.002262 0.055459
4 H -1.029927 -1.766475 -0.549168 0.002605 0.006558 0.067465
5 H -1.015173 1.758867 -0.596192 0.001328 0.000081 0.044315
string: finished bead 4 energy= -39.656932
string: running bead 5
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 35.3s
Starting SCF solution at 35.3s
Final RHF results
------------------
Total SCF energy = -39.610815178483
One-electron energy = -79.948233166400
Two-electron energy = 26.543327669909
Nuclear repulsion energy = 13.794090318008
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.009626 0.005563 -0.802835 0.005797 0.019316 -0.126929
2 H -0.003373 -0.370788 1.189793 -0.002823 -0.036120 -0.065817
3 H 1.998371 0.078486 -0.543836 -0.017353 0.004801 0.063417
4 H -1.049632 -1.731329 -0.471505 0.008103 0.017774 0.092275
5 H -1.010820 1.755491 -0.595845 0.006276 -0.005771 0.037054
string: finished bead 5 energy= -39.610815
string: running bead 6
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 35.4s
Starting SCF solution at 35.4s
Final RHF results
------------------
Total SCF energy = -39.563360248350
One-electron energy = -79.698499904276
Two-electron energy = 26.465125877945
Nuclear repulsion energy = 13.670013777981
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.000795 0.033411 -0.916786 0.017039 0.045094 -0.120023
2 H 0.014390 -0.696744 1.062915 -0.007393 -0.058021 -0.068188
3 H 1.976623 0.145072 -0.520528 -0.026747 0.005334 0.060542
4 H -1.080934 -1.706993 -0.418289 0.008928 0.015972 0.110848
5 H -1.007123 1.751797 -0.596802 0.008173 -0.008379 0.016821
string: finished bead 6 energy= -39.563360
string: running bead 7
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 35.5s
Starting SCF solution at 35.5s
Final RHF results
------------------
Total SCF energy = -39.513069001769
One-electron energy = -78.970400918998
Two-electron energy = 26.172042114529
Nuclear repulsion energy = 13.285289802699
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.027696 0.071216 -1.060535 0.022970 0.056840 -0.090709
2 H 0.038483 -1.064762 0.969981 -0.006609 -0.061649 -0.047384
3 H 1.971650 0.190052 -0.509065 -0.027038 0.003993 0.043758
4 H -1.101980 -1.696406 -0.391680 0.004826 0.006932 0.098238
5 H -1.005934 1.750215 -0.597105 0.005851 -0.006116 -0.003903
string: finished bead 7 energy= -39.513069
string: running bead 8
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 35.6s
Starting SCF solution at 35.6s
Final RHF results
------------------
Total SCF energy = -39.475988473568
One-electron energy = -77.975361459307
Two-electron energy = 25.731500164569
Nuclear repulsion energy = 12.767872821170
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.060501 0.114529 -1.236669 0.014717 0.030292 -0.028354
2 H 0.049359 -1.422950 0.887952 0.008698 -0.037009 -0.024708
3 H 1.973844 0.205970 -0.502245 -0.016956 0.000699 0.020913
4 H -1.120875 -1.692223 -0.356118 -0.005844 0.006107 0.048014
5 H -1.006028 1.750143 -0.597048 -0.000615 -0.000089 -0.015865
string: finished bead 8 energy= -39.475988
string: running bead 9
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 35.8s
Starting SCF solution at 35.8s
Final RHF results
------------------
Total SCF energy = -39.460907386431
One-electron energy = -77.124199129223
Two-electron energy = 25.333066858455
Nuclear repulsion energy = 12.330224884338
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.089130 0.162624 -1.336403 0.002198 0.001528 0.021719
2 H 0.034032 -1.812876 0.799288 0.023266 -0.020002 -0.012380
3 H 1.981085 0.206000 -0.499824 -0.008586 -0.004373 0.005488
4 H -1.145075 -1.701158 -0.286046 -0.011106 0.018821 0.007121
5 H -1.018976 1.760633 -0.600961 -0.005772 0.004026 -0.021947
string: finished bead 9 energy= -39.460907
string: running bead 10
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 36.0s
Starting SCF solution at 36.0s
Final RHF results
------------------
Total SCF energy = -39.457845659054
One-electron energy = -76.357858891673
Two-electron energy = 24.961106100819
Nuclear repulsion energy = 11.938907131801
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.103748 0.226223 -1.410670 -0.009110 -0.013778 0.040943
2 H -0.040607 -2.206379 0.691246 0.028320 -0.016556 -0.005196
3 H 1.981115 0.205921 -0.499600 -0.000389 -0.009796 -0.000725
4 H -1.147581 -1.725845 -0.244929 -0.009360 0.033040 -0.012131
5 H -1.044498 1.798522 -0.627857 -0.009461 0.007090 -0.022891
string: finished bead 10 energy= -39.457846
string: running bead 11
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 36.1s
Starting SCF solution at 36.1s
Final RHF results
------------------
Total SCF energy = -39.455484404692
One-electron energy = -75.999335007196
Two-electron energy = 24.769883250434
Nuclear repulsion energy = 11.773967352070
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.105452 0.272709 -1.439679 -0.020411 -0.019659 0.059677
2 H -0.143515 -2.425242 0.537727 -0.001004 0.006203 -0.028484
3 H 1.981131 0.205849 -0.499476 0.007617 -0.014347 -0.004875
4 H -1.140712 -1.755289 -0.145624 0.024004 0.020474 0.001393
5 H -1.078639 1.856892 -0.733053 -0.010206 0.007329 -0.027711
string: finished bead 11 energy= -39.455484
string: running bead 12
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 36.3s
Starting SCF solution at 36.3s
Final RHF results
------------------
Total SCF energy = -39.442165581053
One-electron energy = -76.262279329572
Two-electron energy = 24.885945749527
Nuclear repulsion energy = 11.934167998993
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.114213 0.284781 -1.437966 -0.025584 -0.023877 0.079970
2 H -0.109096 -2.332854 0.234540 -0.070659 0.053374 -0.034910
3 H 1.981754 0.204459 -0.499351 0.009233 -0.017250 -0.011852
4 H -1.185658 -1.734709 0.040102 0.097196 -0.021814 -0.001705
5 H -1.141130 1.828248 -0.777866 -0.010186 0.009567 -0.031504
string: finished bead 12 energy= -39.442166
string: running bead 13
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 36.4s
Starting SCF solution at 36.4s
Final RHF results
------------------
Total SCF energy = -39.428227739777
One-electron energy = -76.569835677340
Two-electron energy = 25.084773021459
Nuclear repulsion energy = 12.056834916104
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.115249 0.302505 -1.318906 -0.024938 -0.027651 0.106486
2 H -0.180498 -2.506640 -0.128022 -0.044394 0.049011 -0.001710
3 H 1.982919 0.203961 -0.499080 -0.000099 -0.014335 -0.028547
4 H -1.180890 -1.724181 0.053133 0.073996 -0.020353 -0.037856
5 H -1.188968 1.840450 -0.821203 -0.004565 0.013328 -0.038373
string: finished bead 13 energy= -39.428228
string: running bead 14
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 36.6s
Starting SCF solution at 36.6s
Final RHF results
------------------
Total SCF energy = -39.404455098430
One-electron energy = -77.026722477677
Two-electron energy = 25.426594851145
Nuclear repulsion energy = 12.195672528101
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.080813 0.262561 -1.111696 -0.030488 -0.022249 0.102207
2 H -0.217049 -2.701099 -0.317069 0.014754 -0.020949 0.003949
3 H 1.983648 0.204154 -0.499522 -0.007047 -0.004226 -0.033455
4 H -1.170689 -1.648273 0.063605 0.015702 0.025093 -0.040186
5 H -1.217292 1.834398 -0.857574 0.007079 0.022330 -0.032514
string: finished bead 14 energy= -39.404455
string: running bead 15
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 36.7s
Starting SCF solution at 36.7s
Final RHF results
------------------
Total SCF energy = -39.403038077189
One-electron energy = -77.553376321171
Two-electron energy = 25.727531444203
Nuclear repulsion energy = 12.422806799779
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.034324 0.163828 -0.983693 -0.018810 0.032013 0.024830
2 H -0.179177 -2.697721 -0.611427 0.012922 -0.057328 0.054115
3 H 1.983652 0.204407 -0.499462 0.003470 -0.000200 -0.025413
4 H -1.173483 -1.546198 0.102670 -0.003623 -0.012717 -0.063276
5 H -1.218418 1.811619 -0.888722 0.006041 0.038233 0.009744
string: finished bead 15 energy= -39.403038
string: running bead 16
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 36.8s
Starting SCF solution at 36.8s
Final RHF results
------------------
Total SCF energy = -39.445345099830
One-electron energy = -77.815336701091
Two-electron energy = 25.790081140601
Nuclear repulsion energy = 12.579910460661
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.014066 0.059856 -0.868409 0.007898 0.097401 -0.017858
2 H -0.133865 -2.680537 -0.994175 -0.008655 -0.079253 0.095844
3 H 1.983559 0.204520 -0.499226 0.013727 -0.000393 -0.024859
4 H -1.173131 -1.514146 0.118939 -0.007417 -0.061535 -0.092412
5 H -1.208018 1.791783 -0.909776 -0.005553 0.043779 0.039286
string: finished bead 16 energy= -39.445345
string: running bead 17
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 36.9s
Starting SCF solution at 36.9s
Final RHF results
------------------
Total SCF energy = -39.516406207189
One-electron energy = -78.078896296871
Two-electron energy = 25.827134074534
Nuclear repulsion energy = 12.735356015148
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.055647 -0.024239 -0.821227 0.004341 0.119981 -0.006178
2 H -0.093795 -2.500018 -1.383305 -0.015695 -0.102906 0.099347
3 H 1.983526 0.205078 -0.499143 0.027221 0.001547 -0.027182
4 H -1.186176 -1.513955 0.146706 -0.003571 -0.067947 -0.108823
5 H -1.184755 1.782627 -0.927664 -0.012296 0.049325 0.042837
string: finished bead 17 energy= -39.516406
string: running bead 18
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 37.1s
Starting SCF solution at 37.1s
Final RHF results
------------------
Total SCF energy = -39.588318057428
One-electron energy = -78.416635700691
Two-electron energy = 25.909184811159
Nuclear repulsion energy = 12.919132832104
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.089267 -0.055461 -0.804240 -0.008659 0.115983 0.006704
2 H -0.068777 -2.185437 -1.710535 -0.011384 -0.100838 0.085568
3 H 1.984005 0.205959 -0.499515 0.038123 0.002502 -0.027939
4 H -1.198898 -1.538317 0.182761 -0.007154 -0.064611 -0.098852
5 H -1.154728 1.779466 -0.975032 -0.010926 0.046964 0.034518
string: finished bead 18 energy= -39.588318
string: running bead 19
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 37.2s
Starting SCF solution at 37.2s
Final RHF results
------------------
Total SCF energy = -39.630455202179
One-electron energy = -78.720586597306
Two-electron energy = 26.002563376784
Nuclear repulsion energy = 13.087568018343
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.099086 -0.027878 -0.756730 -0.016665 0.118035 0.030506
2 H -0.036630 -1.920079 -1.895534 -0.008225 -0.084229 0.068121
3 H 1.983706 0.205918 -0.499641 0.037075 -0.002393 -0.031378
4 H -1.193750 -1.552097 0.200036 -0.007360 -0.064598 -0.083459
5 H -1.111896 1.753375 -1.168058 -0.004824 0.033185 0.016211
string: finished bead 19 energy= -39.630455
string: running bead 20
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 37.3s
Starting SCF solution at 37.3s
Final RHF results
------------------
Total SCF energy = -39.652417395390
One-electron energy = -79.060026516644
Two-electron energy = 26.130897872667
Nuclear repulsion energy = 13.276711248587
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.115901 0.012256 -0.667493 -0.019054 0.104396 0.066944
2 H -0.057808 -1.631548 -2.028106 -0.008506 -0.058902 0.053340
3 H 1.969900 0.188197 -0.500865 0.031286 -0.008311 -0.036787
4 H -1.190874 -1.553125 0.201033 -0.002393 -0.055515 -0.077934
5 H -1.094872 1.709151 -1.329587 -0.001332 0.018332 -0.005562
string: finished bead 20 energy= -39.652417
string: running bead 21
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 37.4s
Starting SCF solution at 37.4s
Final RHF results
------------------
Total SCF energy = -39.673580671397
One-electron energy = -79.375639068917
Two-electron energy = 26.250042636826
Nuclear repulsion energy = 13.452015760694
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.128538 0.019774 -0.632971 -0.017640 0.063855 0.085813
2 H -0.083264 -1.251966 -2.238448 -0.005992 -0.018605 0.042720
3 H 1.955959 0.138657 -0.491345 0.027369 -0.013539 -0.037754
4 H -1.173747 -1.546987 0.203234 0.000061 -0.038289 -0.062133
5 H -1.113997 1.679666 -1.385488 -0.003799 0.006578 -0.028645
string: finished bead 21 energy= -39.673581
string: running bead 22
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 37.5s
Starting SCF solution at 37.5s
Final RHF results
------------------
Total SCF energy = -39.699866045862
One-electron energy = -79.394368072691
Two-electron energy = 26.231929379736
Nuclear repulsion energy = 13.462572647094
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.119952 -0.031180 -0.724728 -0.010810 0.031591 0.067052
2 H -0.018769 -1.053881 -2.467359 -0.001998 0.004281 0.027425
3 H 1.929210 0.095239 -0.387115 0.023553 -0.014953 -0.027214
4 H -1.170489 -1.506262 0.251016 -0.001738 -0.028201 -0.031928
5 H -1.114351 1.679414 -1.385283 -0.009007 0.007281 -0.035335
string: finished bead 22 energy= -39.699866
string: running bead 23
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 37.7s
Starting SCF solution at 37.7s
Final RHF results
------------------
Total SCF energy = -39.719974821718
One-electron energy = -79.262601518449
Two-electron energy = 26.152513385005
Nuclear repulsion energy = 13.390113311725
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.107948 -0.111051 -0.897998 -0.004397 0.006970 0.034730
2 H 0.006718 -1.090119 -2.687165 0.000737 0.003524 0.006975
3 H 1.883035 0.109243 -0.354924 0.018812 -0.009097 -0.010394
4 H -1.146635 -1.417391 0.307860 -0.002546 -0.016669 -0.008519
5 H -1.109273 1.668660 -1.369777 -0.012606 0.015273 -0.022791
string: finished bead 23 energy= -39.719975
string: running bead 24
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 37.8s
Starting SCF solution at 37.8s
Final RHF results
------------------
Total SCF energy = -39.725298991229
One-electron energy = -79.072125610642
Two-electron energy = 26.064093376149
Nuclear repulsion energy = 13.282733243263
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.097923 -0.183069 -1.039760 0.003261 -0.003412 0.007962
2 H 0.036190 -1.178592 -2.877625 0.003423 -0.009175 -0.019498
3 H 1.812269 0.132348 -0.311612 0.008806 -0.001980 0.004590
4 H -1.124656 -1.339937 0.339776 -0.003235 -0.005532 0.010416
5 H -1.091778 1.646348 -1.304860 -0.012255 0.020099 -0.003470
string: finished bead 24 energy= -39.725299
string: sum0,sum0_old= 0.522691699398568 0.554331873479531
1 T 0.200000000000000 5
string: gmax,grms,xrms,xmax= 0.126929235811350 3.810408622730957E-002
4.978284292068873E-002 0.438703959857147
@zts 10 0.049783 0.438704 -39.7268636 -39.4282277 -39.7252990 -39.4030381 -39.5694754 37.9
string: Path Energy # 10
string: 1 -39.7268636317987
string: 2 -39.7197409870489
string: 3 -39.6968529130492
string: 4 -39.6569324947488
string: 5 -39.6108151784826
string: 6 -39.5633602483499
string: 7 -39.5130690017692
string: 8 -39.4759884735680
string: 9 -39.4609073864308
string: 10 -39.4578456590538
string: 11 -39.4554844046919
string: 12 -39.4421655810526
string: 13 -39.4282277397768
string: 14 -39.4044550984305
string: 15 -39.4030380771891
string: 16 -39.4453450998299
string: 17 -39.5164062071890
string: 18 -39.5883180574278
string: 19 -39.6304552021789
string: 20 -39.6524173953900
string: 21 -39.6735806713974
string: 22 -39.6998660458616
string: 23 -39.7199748217183
string: 24 -39.7252989912295
string: iteration # 11
string: Fixed Point step
string: <g|s>= 2.369718881577975E-002
string: <s|s>= 9.948481718371056E-002
string: running bead 1
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 37.9s
Starting SCF solution at 37.9s
Final RHF results
------------------
Total SCF energy = -39.726863439321
One-electron energy = -79.497186722070
Two-electron energy = 26.244892579197
Nuclear repulsion energy = 13.525430703552
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
2 H 0.000000 -0.000000 2.046089 0.000000 0.000000 -0.000239
3 H 1.929071 -0.000000 -0.682030 -0.000225 0.000000 0.000080
4 H -0.964536 -1.670625 -0.682029 0.000113 0.000195 0.000080
5 H -0.964536 1.670625 -0.682029 0.000113 -0.000195 0.000080
string: finished bead 1 energy= -39.726863
string: running bead 2
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 38.0s
Starting SCF solution at 38.0s
Final RHF results
------------------
Total SCF energy = -39.719915680824
One-electron energy = -79.597468950845
Two-electron energy = 26.295245717816
Nuclear repulsion energy = 13.582307552204
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000005 -0.000294 -0.147893 0.000001 0.000011 -0.023134
2 H -0.000052 -0.001104 1.853634 -0.000006 -0.000188 -0.029032
3 H 1.996083 -0.000283 -0.622066 0.008218 0.000050 0.017383
4 H -0.998156 -1.729144 -0.620580 -0.004099 -0.007050 0.017535
5 H -0.997957 1.728180 -0.623434 -0.004114 0.007176 0.017248
string: finished bead 2 energy= -39.719916
string: running bead 3
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 38.1s
Starting SCF solution at 38.1s
Final RHF results
------------------
Total SCF energy = -39.697570548428
One-electron energy = -79.793048388136
Two-electron energy = 26.402296660545
Nuclear repulsion energy = 13.693181179163
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.000073 -0.004095 -0.351216 0.000064 0.000807 -0.051330
2 H 0.000610 -0.030959 1.611942 -0.000128 -0.003293 -0.059208
3 H 2.035328 -0.000387 -0.587714 0.007975 0.000775 0.036778
4 H -1.020514 -1.766191 -0.571525 -0.003910 -0.006013 0.039435
5 H -1.015496 1.759112 -0.599223 -0.004001 0.007724 0.034325
string: finished bead 3 energy= -39.697571
string: running bead 4
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 38.2s
Starting SCF solution at 38.2s
Final RHF results
------------------
Total SCF energy = -39.659107224937
One-electron energy = -79.960110707201
Two-electron energy = 26.511145575742
Nuclear repulsion energy = 13.789857906522
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.003142 -0.011286 -0.602410 0.001197 0.006012 -0.096498
2 H -0.002712 -0.194699 1.363894 -0.000787 -0.016823 -0.068023
3 H 2.032384 0.023807 -0.575024 -0.003341 0.002965 0.054579
4 H -1.034804 -1.767613 -0.544670 0.002056 0.006378 0.068518
5 H -1.014566 1.758860 -0.599170 0.000874 0.001468 0.041424
string: finished bead 4 energy= -39.659107
string: running bead 5
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 38.4s
Starting SCF solution at 38.4s
Final RHF results
------------------
Total SCF energy = -39.614852845803
One-electron energy = -79.942079768533
Two-electron energy = 26.538047359551
Nuclear repulsion energy = 13.789179563179
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.009253 0.001641 -0.766817 0.006152 0.019791 -0.122824
2 H 0.002149 -0.421281 1.213369 -0.003293 -0.040026 -0.067032
3 H 2.001807 0.089899 -0.544522 -0.016047 0.006025 0.062600
4 H -1.058556 -1.734180 -0.466218 0.007602 0.017689 0.094644
5 H -1.011571 1.756404 -0.599591 0.005587 -0.003478 0.032612
string: finished bead 5 energy= -39.614853
string: running bead 6
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 38.5s
Starting SCF solution at 38.5s
Final RHF results
------------------
Total SCF energy = -39.567029949023
One-electron energy = -79.649848262001
Two-electron energy = 26.443768448544
Nuclear repulsion energy = 13.639049864433
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.001435 0.025391 -0.879411 0.016492 0.044282 -0.122027
2 H 0.023511 -0.752715 1.095830 -0.008120 -0.063002 -0.063930
3 H 1.983804 0.156667 -0.522445 -0.024459 0.007051 0.060117
4 H -1.090491 -1.709819 -0.413804 0.009087 0.016646 0.112802
5 H -1.009351 1.753800 -0.600243 0.007001 -0.004976 0.013037
string: finished bead 6 energy= -39.567030
string: running bead 7
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 38.6s
Starting SCF solution at 38.7s
Final RHF results
------------------
Total SCF energy = -39.514626377846
One-electron energy = -78.901415575685
Two-electron energy = 26.143634898903
Nuclear repulsion energy = 13.243154298935
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.026161 0.059841 -1.034937 0.022119 0.055039 -0.094629
2 H 0.044235 -1.108604 1.003751 -0.006825 -0.065735 -0.042334
3 H 1.979422 0.196420 -0.512884 -0.024185 0.005861 0.043820
4 H -1.111661 -1.697200 -0.385182 0.004424 0.007690 0.098649
5 H -1.008308 1.752841 -0.600577 0.004468 -0.002855 -0.005505
string: finished bead 7 energy= -39.514626
string: running bead 8
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 38.7s
Starting SCF solution at 38.7s
Final RHF results
------------------
Total SCF energy = -39.475806301762
One-electron energy = -77.909430608367
Two-electron energy = 25.703778393407
Nuclear repulsion energy = 12.729845913197
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.058527 0.109788 -1.230600 0.014621 0.029764 -0.029287
2 H 0.045474 -1.453815 0.906027 0.009579 -0.038563 -0.021254
3 H 1.978500 0.209318 -0.510258 -0.015216 0.001658 0.020471
4 H -1.127509 -1.694142 -0.357094 -0.007719 0.005975 0.046397
5 H -1.008059 1.752641 -0.600714 -0.001265 0.001165 -0.016327
string: finished bead 8 energy= -39.475806
string: running bead 9
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 38.8s
Starting SCF solution at 38.8s
Final RHF results
------------------
Total SCF energy = -39.461404660349
One-electron energy = -77.040510012527
Two-electron energy = 25.293370332158
Nuclear repulsion energy = 12.285735020020
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.087456 0.164319 -1.347104 0.001936 0.001446 0.020793
2 H 0.023707 -1.820434 0.814026 0.024759 -0.019700 -0.009262
3 H 1.982133 0.209046 -0.508723 -0.007248 -0.004293 0.005289
4 H -1.149592 -1.707080 -0.281018 -0.013347 0.018385 0.004390
5 H -1.019562 1.762462 -0.604340 -0.006100 0.004162 -0.021210
string: finished bead 9 energy= -39.461405
string: running bead 10
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 38.9s
Starting SCF solution at 38.9s
Final RHF results
------------------
Total SCF energy = -39.459636845201
One-electron energy = -76.268853050610
Two-electron energy = 24.915189010323
Nuclear repulsion energy = 11.894027195087
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.105291 0.230709 -1.427569 -0.008539 -0.013007 0.038296
2 H -0.046351 -2.197742 0.710663 0.028418 -0.015588 -0.003462
3 H 1.982433 0.208958 -0.508502 0.000268 -0.009979 -0.000374
4 H -1.149821 -1.738002 -0.230479 -0.010342 0.031541 -0.013146
5 H -1.041454 1.797756 -0.625634 -0.009804 0.007032 -0.021315
string: finished bead 10 energy= -39.459637
string: running bead 11
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 39.1s
Starting SCF solution at 39.1s
Final RHF results
------------------
Total SCF energy = -39.457939149948
One-electron energy = -75.871559349715
Two-electron energy = 24.705580222314
Nuclear repulsion energy = 11.708039977454
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.104121 0.273688 -1.452743 -0.018138 -0.018268 0.055681
2 H -0.117482 -2.423839 0.561318 -0.002260 0.006978 -0.026505
3 H 1.982736 0.208677 -0.508288 0.008411 -0.014957 -0.004351
4 H -1.145086 -1.774958 -0.082969 0.023863 0.018225 0.000545
5 H -1.087840 1.843195 -0.710093 -0.011876 0.008023 -0.025369
string: finished bead 11 energy= -39.457939
string: running bead 12
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 39.2s
Starting SCF solution at 39.2s
Final RHF results
------------------
Total SCF energy = -39.448093035693
One-electron energy = -76.100138449390
Two-electron energy = 24.810512505088
Nuclear repulsion energy = 11.841532908609
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.111899 0.283768 -1.453426 -0.021769 -0.020904 0.072563
2 H -0.076804 -2.329005 0.268817 -0.054676 0.041748 -0.027678
3 H 1.983501 0.206598 -0.507895 0.010194 -0.018124 -0.010331
4 H -1.197696 -1.748561 0.107544 0.078930 -0.012936 -0.006038
5 H -1.149315 1.813622 -0.749704 -0.012680 0.010215 -0.028516
string: finished bead 12 energy= -39.448093
string: running bead 13
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 39.4s
Starting SCF solution at 39.4s
Final RHF results
------------------
Total SCF energy = -39.435336290282
One-electron energy = -76.386847084926
Two-electron energy = 24.992658255813
Nuclear repulsion energy = 11.958852538830
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.113515 0.295275 -1.354197 -0.023023 -0.022834 0.099255
2 H -0.161170 -2.503720 -0.086576 -0.034474 0.039708 -0.001861
3 H 1.984055 0.206160 -0.507771 0.003416 -0.016311 -0.025842
4 H -1.190921 -1.735464 0.117670 0.061732 -0.013396 -0.035237
5 H -1.202783 1.819894 -0.816928 -0.007651 0.012833 -0.036315
string: finished bead 13 energy= -39.435336
string: running bead 14
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 39.5s
Starting SCF solution at 39.5s
Final RHF results
------------------
Total SCF energy = -39.411350551493
One-electron energy = -76.848514047935
Two-electron energy = 25.324743960103
Nuclear repulsion energy = 12.112419536340
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.079471 0.260111 -1.146872 -0.027476 -0.020357 0.105788
2 H -0.218352 -2.697741 -0.264463 0.015559 -0.018264 0.000471
3 H 1.984812 0.206071 -0.507766 -0.004318 -0.007043 -0.033673
4 H -1.170712 -1.660512 0.127812 0.013192 0.025205 -0.037474
5 H -1.234972 1.819050 -0.846151 0.003042 0.020459 -0.035111
string: finished bead 14 energy= -39.411351
string: running bead 15
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 39.7s
Starting SCF solution at 39.7s
Final RHF results
------------------
Total SCF energy = -39.404977930826
One-electron energy = -77.431582281546
Two-electron energy = 25.665882528546
Nuclear repulsion energy = 12.360721822174
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.041899 0.162424 -1.025701 -0.019712 0.025202 0.035717
2 H -0.186744 -2.696114 -0.557609 0.016821 -0.056412 0.044964
3 H 1.984661 0.206121 -0.508115 0.003432 -0.001116 -0.026406
4 H -1.169385 -1.558237 0.144161 -0.005352 -0.005706 -0.056541
5 H -1.233769 1.794300 -0.895334 0.004811 0.038032 0.002266
string: finished bead 15 energy= -39.404978
string: running bead 16
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 40.0s
Starting SCF solution at 40.0s
Final RHF results
------------------
Total SCF energy = -39.441203734392
One-electron energy = -77.750476476327
Two-electron energy = 25.769490212583
Nuclear repulsion energy = 12.539782529352
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.006030 0.053413 -0.905043 0.008952 0.093188 -0.020662
2 H -0.143054 -2.694027 -0.912172 -0.005735 -0.076975 0.093910
3 H 1.984251 0.206294 -0.507838 0.013175 -0.000688 -0.024128
4 H -1.164337 -1.509889 0.164120 -0.010660 -0.061070 -0.085481
5 H -1.221466 1.776050 -0.914137 -0.005733 0.045545 0.036361
string: finished bead 16 energy= -39.441204
string: running bead 17
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 40.1s
Starting SCF solution at 40.1s
Final RHF results
------------------
Total SCF energy = -39.511056558970
One-electron energy = -78.016431047226
Two-electron energy = 25.806536626205
Nuclear repulsion energy = 12.698837862050
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.045917 -0.042547 -0.853760 0.009030 0.117573 -0.015287
2 H -0.095858 -2.555188 -1.317367 -0.014961 -0.101206 0.101644
3 H 1.984170 0.206752 -0.507755 0.025983 0.001892 -0.025522
4 H -1.172264 -1.502211 0.179291 -0.006239 -0.070315 -0.104836
5 H -1.196051 1.764063 -0.933929 -0.013813 0.052057 0.044001
string: finished bead 17 energy= -39.511057
string: running bead 18
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 40.2s
Starting SCF solution at 40.2s
Final RHF results
------------------
Total SCF energy = -39.584763955221
One-electron energy = -78.335399870454
Two-electron energy = 25.877119426929
Nuclear repulsion energy = 12.873516488305
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.077790 -0.085861 -0.839584 -0.002992 0.110743 -0.002798
2 H -0.068385 -2.269546 -1.667518 -0.011184 -0.102506 0.086791
3 H 1.984483 0.207172 -0.507553 0.036758 0.004103 -0.025452
4 H -1.184864 -1.517404 0.215186 -0.008823 -0.064714 -0.096359
5 H -1.161542 1.763136 -0.974923 -0.013760 0.052373 0.037817
string: finished bead 18 energy= -39.584764
string: running bead 19
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 40.3s
Starting SCF solution at 40.3s
Final RHF results
------------------
Total SCF energy = -39.633679770569
One-electron energy = -78.639521640678
Two-electron energy = 25.964473121641
Nuclear repulsion energy = 13.041368748467
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.088533 -0.077347 -0.811825 -0.011747 0.106867 0.016560
2 H -0.027432 -2.010096 -1.884651 -0.007312 -0.084980 0.068938
3 H 1.984389 0.207003 -0.507467 0.037756 0.000646 -0.027454
4 H -1.182737 -1.536153 0.235956 -0.009907 -0.064043 -0.078193
5 H -1.119799 1.732349 -1.167734 -0.008789 0.041511 0.020149
string: finished bead 19 energy= -39.633680
string: running bead 20
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 40.5s
Starting SCF solution at 40.5s
Final RHF results
------------------
Total SCF energy = -39.658804877465
One-electron energy = -78.978562723717
Two-electron energy = 26.089390233102
Nuclear repulsion energy = 13.230367613151
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.102199 -0.032149 -0.729164 -0.014991 0.096504 0.052565
2 H -0.040794 -1.725882 -2.027438 -0.007537 -0.060755 0.054199
3 H 1.975537 0.196942 -0.507229 0.032495 -0.005404 -0.032732
4 H -1.178234 -1.538971 0.238309 -0.005223 -0.057063 -0.072170
5 H -1.096621 1.697248 -1.336961 -0.004745 0.026718 -0.001861
string: finished bead 20 energy= -39.658805
string: running bead 21
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 40.6s
Starting SCF solution at 40.6s
Final RHF results
------------------
Total SCF energy = -39.678052494020
One-electron energy = -79.311828525410
Two-electron energy = 26.217679383027
Nuclear repulsion energy = 13.416096648363
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.121502 -0.012339 -0.676643 -0.014266 0.063779 0.073591
2 H -0.080661 -1.363789 -2.218329 -0.006060 -0.022575 0.044692
3 H 1.958395 0.142733 -0.497400 0.028169 -0.011566 -0.034649
4 H -1.172971 -1.538015 0.239023 -0.002365 -0.042206 -0.059646
5 H -1.110791 1.666444 -1.402845 -0.005479 0.012568 -0.023988
string: finished bead 21 energy= -39.678052
string: running bead 22
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 40.7s
Starting SCF solution at 40.7s
Final RHF results
------------------
Total SCF energy = -39.701063817447
One-electron energy = -79.371267009386
Two-electron energy = 26.220503723531
Nuclear repulsion energy = 13.449699468408
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.115643 -0.045814 -0.739924 -0.009834 0.032219 0.059636
2 H -0.023992 -1.115168 -2.449859 -0.002347 0.003463 0.030143
3 H 1.934744 0.096634 -0.396379 0.024853 -0.014183 -0.025653
4 H -1.165381 -1.503290 0.273833 -0.003136 -0.030667 -0.030826
5 H -1.111701 1.665863 -1.402529 -0.009536 0.009167 -0.033300
string: finished bead 22 energy= -39.701064
string: running bead 23
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 40.8s
Starting SCF solution at 40.8s
Final RHF results
------------------
Total SCF energy = -39.720193045140
One-electron energy = -79.241669775600
Two-electron energy = 26.143264536298
Nuclear repulsion energy = 13.378212194162
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.105385 -0.118962 -0.899171 -0.004322 0.008332 0.031732
2 H -0.000871 -1.131368 -2.670327 0.000809 0.003359 0.006896
3 H 1.889085 0.108871 -0.363389 0.019526 -0.009200 -0.009442
4 H -1.136783 -1.404081 0.342308 -0.003208 -0.017866 -0.006644
5 H -1.107486 1.655969 -1.389946 -0.012806 0.015376 -0.022542
string: finished bead 23 energy= -39.720193
string: running bead 24
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 40.9s
Starting SCF solution at 40.9s
Final RHF results
------------------
Total SCF energy = -39.725285835190
One-electron energy = -79.071490252845
Two-electron energy = 26.063858349988
Nuclear repulsion energy = 13.282346067667
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.097096 -0.192067 -1.034804 0.002473 -0.002569 0.006408
2 H 0.027046 -1.219224 -2.855217 0.003365 -0.009494 -0.019135
3 H 1.817232 0.131481 -0.318181 0.009101 -0.002077 0.005147
4 H -1.113463 -1.325361 0.373116 -0.002948 -0.005545 0.011094
5 H -1.089804 1.633249 -1.322023 -0.011992 0.019685 -0.003514
string: finished bead 24 energy= -39.725286
string: sum0,sum0_old= 0.491060225768758 0.522691699398568
1 T 0.200000000000000 6
string: gmax,grms,xrms,xmax= 0.122824049730277 3.693313123323008E-002
2.705188339884771E-002 0.241214129414497
@zts 11 0.027052 0.241214 -39.7268634 -39.4353363 -39.7252858 -39.4049779 -39.5711923 41.0
string: Path Energy # 11
string: 1 -39.7268634393214
string: 2 -39.7199156808239
string: 3 -39.6975705484275
string: 4 -39.6591072249372
string: 5 -39.6148528458026
string: 6 -39.5670299490233
string: 7 -39.5146263778465
string: 8 -39.4758063017624
string: 9 -39.4614046603490
string: 10 -39.4596368452006
string: 11 -39.4579391499482
string: 12 -39.4480930356934
string: 13 -39.4353362902822
string: 14 -39.4113505514928
string: 15 -39.4049779308265
string: 16 -39.4412037343919
string: 17 -39.5110565589702
string: 18 -39.5847639552213
string: 19 -39.6336797705690
string: 20 -39.6588048774646
string: 21 -39.6780524940201
string: 22 -39.7010638174466
string: 23 -39.7201930451403
string: 24 -39.7252858351905
string: iteration # 12
string: Fixed Point step
string: <g|s>= 2.677845877260613E-002
string: <s|s>= 0.186751458356585
string: running bead 1
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 41.0s
Starting SCF solution at 41.0s
Final RHF results
------------------
Total SCF energy = -39.726863313031
One-electron energy = -79.498448602287
Two-electron energy = 26.245377009989
Nuclear repulsion energy = 13.526208279268
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
2 H 0.000000 -0.000000 2.045971 0.000000 0.000000 -0.000298
3 H 1.928960 -0.000000 -0.681991 -0.000281 0.000000 0.000099
4 H -0.964481 -1.670529 -0.681990 0.000140 0.000243 0.000099
5 H -0.964481 1.670529 -0.681990 0.000140 -0.000243 0.000099
string: finished bead 1 energy= -39.726863
string: running bead 2
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 41.1s
Starting SCF solution at 41.1s
Final RHF results
------------------
Total SCF energy = -39.720170325867
One-electron energy = -79.586000153068
Two-electron energy = 26.290092819905
Nuclear repulsion energy = 13.575737007296
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000019 -0.000420 -0.143541 -0.000002 0.000042 -0.022518
2 H -0.000010 -0.002538 1.859101 -0.000012 -0.000366 -0.028312
3 H 1.995928 -0.000227 -0.622104 0.008552 0.000103 0.016933
4 H -0.998284 -1.729230 -0.619473 -0.004264 -0.007285 0.017231
5 H -0.997783 1.727870 -0.624284 -0.004274 0.007507 0.016665
string: finished bead 2 energy= -39.720170
string: running bead 3
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 41.3s
Starting SCF solution at 41.3s
Final RHF results
------------------
Total SCF energy = -39.698645027403
One-electron energy = -79.783543202954
Two-electron energy = 26.397189825336
Nuclear repulsion energy = 13.687708350215
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.000067 -0.006798 -0.341654 0.000119 0.001117 -0.051136
2 H 0.002182 -0.045862 1.623971 -0.000186 -0.004912 -0.057328
3 H 2.033787 0.000375 -0.588844 0.007949 0.001294 0.036091
4 H -1.021757 -1.767561 -0.562835 -0.003961 -0.005587 0.039995
5 H -1.013967 1.755227 -0.605535 -0.003921 0.008088 0.032377
string: finished bead 3 energy= -39.698645
string: running bead 4
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 41.4s
Starting SCF solution at 41.4s
Final RHF results
------------------
Total SCF energy = -39.662970601134
One-electron energy = -79.956046769320
Two-electron energy = 26.505583266013
Nuclear repulsion energy = 13.787492902173
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.003120 -0.016201 -0.568966 0.001337 0.006303 -0.090958
2 H 0.000818 -0.235592 1.391257 -0.000913 -0.020111 -0.068535
3 H 2.031858 0.034007 -0.574805 -0.002596 0.004240 0.053024
4 H -1.039584 -1.769583 -0.535347 0.001477 0.006651 0.069681
5 H -1.013265 1.754766 -0.605491 0.000695 0.002916 0.036788
string: finished bead 4 energy= -39.662971
string: running bead 5
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 41.5s
Starting SCF solution at 41.5s
Final RHF results
------------------
Total SCF energy = -39.621535435971
One-electron energy = -79.932804519861
Two-electron energy = 26.529370338086
Nuclear repulsion energy = 13.781898745804
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.007109 -0.007995 -0.710358 0.006223 0.019461 -0.115910
2 H 0.011031 -0.492178 1.250482 -0.003741 -0.044655 -0.068763
3 H 2.008115 0.104458 -0.544401 -0.013758 0.007953 0.061245
4 H -1.070242 -1.740538 -0.464778 0.006655 0.017537 0.097181
5 H -1.011357 1.753116 -0.605759 0.004620 -0.000297 0.026247
string: finished bead 5 energy= -39.621535
string: running bead 6
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 41.6s
Starting SCF solution at 41.6s
Final RHF results
------------------
Total SCF energy = -39.573249491287
One-electron energy = -79.591529632724
Two-electron energy = 26.417001664537
Nuclear repulsion energy = 13.601278476900
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.003855 0.008377 -0.826891 0.014932 0.041594 -0.124701
2 H 0.036547 -0.822975 1.140911 -0.008791 -0.068862 -0.058608
3 H 1.995853 0.166790 -0.526076 -0.020605 0.009571 0.059846
4 H -1.102724 -1.716482 -0.414769 0.009240 0.017901 0.114969
5 H -1.010007 1.751495 -0.606289 0.005223 -0.000204 0.008494
string: finished bead 6 energy= -39.573249
string: running bead 7
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 41.7s
Starting SCF solution at 41.7s
Final RHF results
------------------
Total SCF energy = -39.517699244650
One-electron energy = -78.840066087665
Two-electron energy = 26.118051664053
Nuclear repulsion energy = 13.204315178962
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.025543 0.038253 -1.003072 0.020640 0.051617 -0.100932
2 H 0.048563 -1.157358 1.043913 -0.007388 -0.070785 -0.036922
3 H 1.990570 0.197176 -0.518070 -0.020408 0.008310 0.044526
4 H -1.121773 -1.702403 -0.384908 0.004473 0.009502 0.100055
5 H -1.008894 1.749917 -0.606629 0.002683 0.001356 -0.006727
string: finished bead 7 energy= -39.517699
string: running bead 8
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 41.8s
Starting SCF solution at 41.8s
Final RHF results
------------------
Total SCF energy = -39.476754516346
One-electron energy = -77.876974214511
Two-electron energy = 25.690793744360
Nuclear repulsion energy = 12.709425953805
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.057551 0.094391 -1.218199 0.014116 0.028729 -0.033310
2 H 0.035074 -1.476897 0.930137 0.009070 -0.041349 -0.018819
3 H 1.986071 0.207625 -0.514801 -0.012823 0.003174 0.021028
4 H -1.130108 -1.701345 -0.363506 -0.008422 0.006375 0.047148
5 H -1.008044 1.749512 -0.606687 -0.001941 0.003071 -0.016047
string: finished bead 8 energy= -39.476755
string: running bead 9
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 41.9s
Starting SCF solution at 41.9s
Final RHF results
------------------
Total SCF energy = -39.462637801865
One-electron energy = -76.992188086654
Two-electron energy = 25.268581781396
Nuclear repulsion energy = 12.260968503393
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.090460 0.153992 -1.354267 0.001523 0.001238 0.018266
2 H 0.011943 -1.808175 0.840730 0.024456 -0.019156 -0.007579
3 H 1.988272 0.207551 -0.514002 -0.005782 -0.003804 0.005703
4 H -1.143749 -1.721361 -0.273519 -0.014003 0.017294 0.003503
5 H -1.013923 1.755689 -0.609202 -0.006194 0.004427 -0.019894
string: finished bead 9 energy= -39.462638
string: running bead 10
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 42.0s
Starting SCF solution at 42.0s
Final RHF results
------------------
Total SCF energy = -39.462020442299
One-electron energy = -76.211476759031
Two-electron energy = 24.881863299132
Nuclear repulsion energy = 11.867593017601
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.112696 0.221737 -1.441162 -0.007920 -0.012285 0.034902
2 H -0.048300 -2.162978 0.751913 0.026503 -0.013314 -0.003378
3 H 1.989087 0.207061 -0.513608 0.000532 -0.009724 0.000344
4 H -1.144101 -1.757244 -0.202659 -0.009428 0.028573 -0.012561
5 H -1.028390 1.786688 -0.622296 -0.009687 0.006750 -0.019307
string: finished bead 10 energy= -39.462020
string: running bead 11
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 42.2s
Starting SCF solution at 42.2s
Final RHF results
------------------
Total SCF energy = -39.461322091746
One-electron energy = -75.748715338028
Two-electron energy = 24.644123451627
Nuclear repulsion energy = 11.643269794655
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.111090 0.259537 -1.459745 -0.014890 -0.016247 0.049114
2 H -0.076417 -2.402270 0.634038 0.001150 0.004121 -0.021712
3 H 1.992709 0.204641 -0.512829 0.008105 -0.014899 -0.003142
4 H -1.144779 -1.792685 0.001757 0.018677 0.018711 -0.002292
5 H -1.075597 1.818896 -0.672184 -0.013042 0.008314 -0.021968
string: finished bead 11 energy= -39.461322
string: running bead 12
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 42.3s
Starting SCF solution at 42.3s
Final RHF results
------------------
Total SCF energy = -39.454679608536
One-electron energy = -75.892859831566
Two-electron energy = 24.710478375423
Nuclear repulsion energy = 11.727701847607
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.115068 0.264989 -1.460640 -0.017433 -0.017493 0.062821
2 H -0.038140 -2.334145 0.373490 -0.037462 0.030447 -0.022934
3 H 1.993879 0.201179 -0.512235 0.010539 -0.018324 -0.007855
4 H -1.195328 -1.761696 0.215998 0.059072 -0.004883 -0.007546
5 H -1.134165 1.792200 -0.706641 -0.014717 0.010253 -0.024486
string: finished bead 12 energy= -39.454680
string: running bead 13
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 42.4s
Starting SCF solution at 42.4s
Final RHF results
------------------
Total SCF energy = -39.444572060551
One-electron energy = -76.135540472512
Two-electron energy = 24.860864645663
Nuclear repulsion energy = 11.830103766298
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.118980 0.277410 -1.390413 -0.018967 -0.018593 0.087376
2 H -0.127049 -2.497714 0.013421 -0.025319 0.031536 -0.003382
3 H 1.994017 0.201039 -0.512117 0.006504 -0.018072 -0.021323
4 H -1.190021 -1.749255 0.226400 0.049529 -0.007357 -0.030528
5 H -1.194029 1.792304 -0.774671 -0.011748 0.012486 -0.032142
string: finished bead 13 energy= -39.444572
string: running bead 14
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 42.5s
Starting SCF solution at 42.5s
Final RHF results
------------------
Total SCF energy = -39.423472299424
One-electron energy = -76.574277510530
Two-electron energy = 25.161000993339
Nuclear repulsion energy = 11.989804217767
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.088692 0.246546 -1.205386 -0.023232 -0.017053 0.106644
2 H -0.209447 -2.684034 -0.164954 0.014092 -0.011269 -0.003072
3 H 1.995147 0.200736 -0.512213 -0.000288 -0.011366 -0.032348
4 H -1.159889 -1.679853 0.236170 0.012229 0.022604 -0.034334
5 H -1.236513 1.791375 -0.815718 -0.002802 0.017084 -0.036889
string: finished bead 14 energy= -39.423472
string: running bead 15
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 42.7s
Starting SCF solution at 42.7s
Final RHF results
------------------
Total SCF energy = -39.410212221440
One-electron energy = -77.250537059164
Two-electron energy = 25.562955874428
Nuclear repulsion energy = 12.277368963296
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.056324 0.156208 -1.057862 -0.020610 0.014037 0.055768
2 H -0.193502 -2.686600 -0.433683 0.021287 -0.051004 0.030440
3 H 1.995156 0.200798 -0.511995 0.002408 -0.003208 -0.028500
4 H -1.142120 -1.580629 0.259354 -0.006037 0.005039 -0.048139
5 H -1.243256 1.763423 -0.848117 0.002951 0.035136 -0.009570
string: finished bead 15 energy= -39.410212
string: running bead 16
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 42.8s
Starting SCF solution at 42.8s
Final RHF results
------------------
Total SCF energy = -39.435735912314
One-electron energy = -77.698537370095
Two-electron energy = 25.755436780640
Nuclear repulsion energy = 12.507364677141
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.012419 0.041457 -0.920555 0.007205 0.082795 -0.018365
2 H -0.151545 -2.694823 -0.743744 0.000481 -0.071530 0.088601
3 H 1.994743 0.200814 -0.511976 0.010481 -0.001412 -0.024041
4 H -1.125454 -1.514226 0.283420 -0.014054 -0.055807 -0.075894
5 H -1.232334 1.740948 -0.862159 -0.004113 0.045954 0.029698
string: finished bead 16 energy= -39.435736
string: running bead 17
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 42.9s
Starting SCF solution at 42.9s
Final RHF results
------------------
Total SCF energy = -39.500475730441
One-electron energy = -78.004363366723
Two-electron energy = 25.815193606993
Nuclear repulsion energy = 12.688694029290
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.026659 -0.067937 -0.841374 0.014074 0.113046 -0.027646
2 H -0.104405 -2.618917 -1.122601 -0.011796 -0.094069 0.107806
3 H 1.993070 0.201720 -0.511683 0.021393 0.001310 -0.024613
4 H -1.120735 -1.490100 0.304601 -0.010558 -0.073529 -0.100242
5 H -1.209919 1.721817 -0.873659 -0.013113 0.053242 0.044695
string: finished bead 17 energy= -39.500476
string: running bead 18
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 43.1s
Starting SCF solution at 43.1s
Final RHF results
------------------
Total SCF energy = -39.574388866480
One-electron energy = -78.302503580589
Two-electron energy = 25.872402990359
Nuclear repulsion energy = 12.855711723750
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.056125 -0.133819 -0.812079 0.003624 0.103902 -0.012558
2 H -0.076548 -2.400440 -1.495857 -0.009292 -0.102201 0.092889
3 H 1.992262 0.202316 -0.511511 0.031239 0.005263 -0.024587
4 H -1.124103 -1.495486 0.342584 -0.010310 -0.063670 -0.098164
5 H -1.175612 1.715352 -0.894076 -0.015260 0.056706 0.042419
string: finished bead 18 energy= -39.574389
string: running bead 19
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 43.2s
Starting SCF solution at 43.2s
Final RHF results
------------------
Total SCF energy = -39.632200688207
One-electron energy = -78.600893742437
Two-electron energy = 25.948970819748
Nuclear repulsion energy = 13.019722234482
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.068814 -0.148920 -0.799089 -0.005382 0.090438 0.001992
2 H -0.040955 -2.140160 -1.778644 -0.004443 -0.086295 0.072446
3 H 1.992155 0.202397 -0.511504 0.034638 0.004699 -0.024836
4 H -1.121511 -1.519919 0.367327 -0.012558 -0.058904 -0.077762
5 H -1.139133 1.689032 -1.034565 -0.012256 0.050062 0.028160
string: finished bead 19 energy= -39.632201
string: running bead 20
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 43.3s
Starting SCF solution at 43.3s
Final RHF results
------------------
Total SCF energy = -39.664686559754
One-electron energy = -78.919930234860
Two-electron energy = 26.057695271713
Nuclear repulsion energy = 13.197548403393
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.072207 -0.123700 -0.741735 -0.009566 0.081081 0.029411
2 H -0.026146 -1.889861 -1.933742 -0.003765 -0.061329 0.058436
3 H 1.991922 0.202205 -0.511415 0.031447 -0.000638 -0.028420
4 H -1.103822 -1.535967 0.390193 -0.009473 -0.055874 -0.065796
5 H -1.118249 1.638466 -1.232329 -0.008643 0.036759 0.006369
string: finished bead 20 energy= -39.664687
string: running bead 21
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 43.4s
Starting SCF solution at 43.4s
Final RHF results
------------------
Total SCF energy = -39.683451626380
One-electron energy = -79.244779190150
Two-electron energy = 26.182189019540
Nuclear repulsion energy = 13.379138544229
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.088650 -0.087900 -0.686314 -0.009599 0.060546 0.053782
2 H -0.056732 -1.579619 -2.099431 -0.004096 -0.027761 0.048873
3 H 1.978565 0.173089 -0.505865 0.027079 -0.007710 -0.031040
4 H -1.097256 -1.537143 0.392207 -0.005476 -0.046046 -0.056037
5 H -1.128526 1.594357 -1.362086 -0.007908 0.020972 -0.015578
string: finished bead 21 energy= -39.683452
string: running bead 22
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 43.5s
Starting SCF solution at 43.5s
Final RHF results
------------------
Total SCF energy = -39.702714523323
One-electron energy = -79.376863773491
Two-electron energy = 26.220705363672
Nuclear repulsion energy = 13.453443886497
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.089008 -0.090104 -0.694449 -0.006720 0.032949 0.051176
2 H -0.033015 -1.261872 -2.333259 -0.002043 0.001797 0.033638
3 H 1.961001 0.122311 -0.401822 0.023423 -0.012560 -0.024780
4 H -1.088980 -1.511540 0.418430 -0.004324 -0.032797 -0.030775
5 H -1.129021 1.593707 -1.361864 -0.010336 0.010611 -0.029259
string: finished bead 22 energy= -39.702715
string: running bead 23
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 43.6s
Starting SCF solution at 43.6s
Final RHF results
------------------
Total SCF energy = -39.720617477808
One-electron energy = -79.262800461959
Two-electron energy = 26.151842815602
Nuclear repulsion energy = 13.390340168549
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.080867 -0.151721 -0.826876 -0.002802 0.010439 0.027414
2 H -0.031257 -1.250913 -2.543213 0.000823 0.004130 0.008521
3 H 1.925478 0.130996 -0.374961 0.018394 -0.009093 -0.009348
4 H -1.043934 -1.386648 0.519030 -0.003495 -0.018654 -0.005022
5 H -1.124026 1.584336 -1.353503 -0.012921 0.013179 -0.021565
string: finished bead 23 energy= -39.720617
string: running bead 24
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 43.7s
Starting SCF solution at 43.7s
Final RHF results
------------------
Total SCF energy = -39.725549395855
One-electron energy = -79.113335808193
Two-electron energy = 26.081709645255
Nuclear repulsion energy = 13.306076767083
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.076739 -0.228406 -0.953841 0.001827 -0.001341 0.004288
2 H -0.011087 -1.341282 -2.720092 0.002636 -0.009326 -0.016841
3 H 1.857303 0.152237 -0.329693 0.008424 -0.001870 0.004897
4 H -1.017181 -1.301889 0.548195 -0.001871 -0.004661 0.011076
5 H -1.101409 1.564213 -1.286269 -0.011016 0.017197 -0.003420
string: finished bead 24 energy= -39.725549
string: sum0,sum0_old= 0.454313527839984 0.491060225768758
1 T 0.200000000000000 7
string: gmax,grms,xrms,xmax= 0.124701223048377 3.552438629698945E-002
6.140977971031755E-002 0.623514692064812
string: switching to damped Verlet, stepsize= 0.200000000000000
@zts 12 0.061410 0.623515 -39.7268633 -39.4445721 -39.7255494 -39.4102122 -39.5731927 43.8
string: Path Energy # 12
string: 1 -39.7268633130306
string: 2 -39.7201703258672
string: 3 -39.6986450274031
string: 4 -39.6629706011338
string: 5 -39.6215354359711
string: 6 -39.5732494912871
string: 7 -39.5176992446495
string: 8 -39.4767545163458
string: 9 -39.4626378018648
string: 10 -39.4620204422988
string: 11 -39.4613220917461
string: 12 -39.4546796085361
string: 13 -39.4445720605508
string: 14 -39.4234722994239
string: 15 -39.4102122214400
string: 16 -39.4357359123140
string: 17 -39.5004757304406
string: 18 -39.5743888664798
string: 19 -39.6322006882069
string: 20 -39.6646865597541
string: 21 -39.6834516263804
string: 22 -39.7027145233227
string: 23 -39.7206174778077
string: 24 -39.7255493958553
string: iteration # 13
string: Damped Verlet step, stepsize= 0.200000000000000
string: running bead 1
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 43.8s
Starting SCF solution at 43.8s
Final RHF results
------------------
Total SCF energy = -39.726863313035
One-electron energy = -79.498448532745
Two-electron energy = 26.245376983296
Nuclear repulsion energy = 13.526208236415
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
2 H 0.000000 -0.000000 2.045971 0.000000 0.000000 -0.000298
3 H 1.928960 -0.000000 -0.681991 -0.000281 0.000000 0.000099
4 H -0.964481 -1.670529 -0.681990 0.000140 0.000243 0.000099
5 H -0.964481 1.670529 -0.681990 0.000140 -0.000243 0.000099
string: finished bead 1 energy= -39.726863
string: running bead 2
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 43.9s
Starting SCF solution at 43.9s
Final RHF results
------------------
Total SCF energy = -39.720316969910
One-electron energy = -79.585880774822
Two-electron energy = 26.289882854827
Nuclear repulsion energy = 13.575680950084
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000018 -0.000416 -0.141949 -0.000002 0.000040 -0.022331
2 H -0.000010 -0.002510 1.861173 -0.000012 -0.000362 -0.027979
3 H 1.995185 -0.000224 -0.622769 0.008424 0.000102 0.016760
4 H -0.997909 -1.728579 -0.620167 -0.004200 -0.007175 0.017055
5 H -0.997414 1.727234 -0.624924 -0.004210 0.007395 0.016495
string: finished bead 2 energy= -39.720317
string: running bead 3
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 44.0s
Starting SCF solution at 44.0s
Final RHF results
------------------
Total SCF energy = -39.699119032602
One-electron energy = -79.781914171183
Two-electron energy = 26.396007239825
Nuclear repulsion energy = 13.686787898756
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.000065 -0.006824 -0.337413 0.000113 0.001060 -0.050792
2 H 0.002145 -0.044521 1.628840 -0.000182 -0.004855 -0.056809
3 H 2.033161 0.000140 -0.588431 0.007901 0.001291 0.035805
4 H -1.021369 -1.767143 -0.562129 -0.003933 -0.005541 0.039650
5 H -1.013700 1.754542 -0.605557 -0.003899 0.008045 0.032147
string: finished bead 3 energy= -39.699119
string: running bead 4
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 44.1s
Starting SCF solution at 44.1s
Final RHF results
------------------
Total SCF energy = -39.663992904990
One-electron energy = -79.955047133356
Two-electron energy = 26.504221389161
Nuclear repulsion energy = 13.786832839206
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.003209 -0.016371 -0.563162 0.001357 0.006197 -0.090205
2 H -0.000062 -0.231456 1.397193 -0.000853 -0.019733 -0.068266
3 H 2.031741 0.032811 -0.573965 -0.002470 0.004181 0.052693
4 H -1.039337 -1.769931 -0.535982 0.001338 0.006419 0.069024
5 H -1.013432 1.754381 -0.605496 0.000628 0.002936 0.036755
string: finished bead 4 energy= -39.663993
string: running bead 5
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 44.2s
Starting SCF solution at 44.2s
Final RHF results
------------------
Total SCF energy = -39.623102989969
One-electron energy = -79.937049247703
Two-electron energy = 26.530011819020
Nuclear repulsion energy = 13.783934438714
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.008605 -0.007664 -0.704512 0.006065 0.018970 -0.115384
2 H 0.009805 -0.481579 1.256670 -0.003629 -0.043936 -0.068718
3 H 2.007335 0.102855 -0.545087 -0.013468 0.007892 0.061083
4 H -1.070763 -1.740710 -0.464214 0.006499 0.017310 0.096375
5 H -1.013010 1.753852 -0.605556 0.004533 -0.000236 0.026645
string: finished bead 5 energy= -39.623103
string: running bead 6
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 44.3s
Starting SCF solution at 44.3s
Final RHF results
------------------
Total SCF energy = -39.575520410510
One-electron energy = -79.610248961173
Two-electron energy = 26.423597946039
Nuclear repulsion energy = 13.611130604624
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.001069 0.008958 -0.820264 0.014659 0.040841 -0.125067
2 H 0.033511 -0.805722 1.147866 -0.008589 -0.068154 -0.058894
3 H 1.994137 0.165599 -0.525841 -0.020422 0.009539 0.060103
4 H -1.103538 -1.715919 -0.413841 0.009134 0.018026 0.114574
5 H -1.012332 1.753028 -0.605884 0.005218 -0.000251 0.009283
string: finished bead 6 energy= -39.575520
string: running bead 7
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 44.4s
Starting SCF solution at 44.4s
Final RHF results
------------------
Total SCF energy = -39.520493638786
One-electron energy = -78.884248119355
Two-electron energy = 26.136414027782
Nuclear repulsion energy = 13.227340452787
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.021604 0.038214 -0.990792 0.020643 0.052032 -0.103808
2 H 0.045930 -1.134347 1.053676 -0.007798 -0.071590 -0.037641
3 H 1.988287 0.197844 -0.516845 -0.020641 0.008435 0.045605
4 H -1.123253 -1.700637 -0.380769 0.004914 0.009969 0.101809
5 H -1.011561 1.752194 -0.606202 0.002881 0.001154 -0.005966
string: finished bead 7 energy= -39.520494
string: running bead 8
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 44.5s
Starting SCF solution at 44.5s
Final RHF results
------------------
Total SCF energy = -39.478504270567
One-electron energy = -77.942806376824
Two-electron energy = 25.721279376127
Nuclear repulsion energy = 12.743022730130
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.052902 0.092506 -1.202350 0.015132 0.031187 -0.037476
2 H 0.033432 -1.452433 0.940582 0.007676 -0.043480 -0.020063
3 H 1.983820 0.209285 -0.513387 -0.013583 0.003569 0.022281
4 H -1.132106 -1.698948 -0.361702 -0.007677 0.005941 0.051051
5 H -1.010647 1.751809 -0.606260 -0.001549 0.002784 -0.015793
string: finished bead 8 energy= -39.478504
string: running bead 9
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 44.7s
Starting SCF solution at 44.7s
Final RHF results
------------------
Total SCF energy = -39.463014334370
One-electron energy = -77.060372491739
Two-electron energy = 25.301856095483
Nuclear repulsion energy = 12.295502061887
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.084126 0.150825 -1.342704 0.002518 0.003048 0.016088
2 H 0.009895 -1.780520 0.849526 0.023554 -0.020227 -0.008442
3 H 1.984287 0.209294 -0.512935 -0.006382 -0.003274 0.006343
4 H -1.146522 -1.717996 -0.278464 -0.013856 0.016216 0.006015
5 H -1.017290 1.756914 -0.608531 -0.005835 0.004237 -0.020004
string: finished bead 9 energy= -39.463014
string: running bead 10
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 45.0s
Starting SCF solution at 45.0s
Final RHF results
------------------
Total SCF energy = -39.461864739151
One-electron energy = -76.278796046361
Two-electron energy = 24.915091728420
Nuclear repulsion energy = 11.901839578790
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.106155 0.216962 -1.432708 -0.007392 -0.011602 0.034667
2 H -0.047715 -2.128817 0.763151 0.026379 -0.013387 -0.003881
3 H 1.984397 0.209203 -0.512684 -0.000032 -0.009270 0.000503
4 H -1.148690 -1.751702 -0.205655 -0.009626 0.027736 -0.011690
5 H -1.031760 1.785988 -0.621949 -0.009329 0.006523 -0.019599
string: finished bead 10 energy= -39.461865
string: running bead 11
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 45.1s
Starting SCF solution at 45.1s
Final RHF results
------------------
Total SCF energy = -39.461414294764
One-electron energy = -75.793657318688
Two-electron energy = 24.666527492544
Nuclear repulsion energy = 11.665715531380
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.103760 0.256891 -1.455129 -0.014430 -0.016143 0.048494
2 H -0.078470 -2.373052 0.655704 0.003206 0.002422 -0.020990
3 H 1.986148 0.208447 -0.512379 0.007412 -0.014464 -0.002885
4 H -1.150264 -1.784358 -0.006921 0.016538 0.020082 -0.002791
5 H -1.077625 1.819021 -0.667532 -0.012726 0.008104 -0.021828
string: finished bead 11 energy= -39.461414
string: running bead 12
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 45.3s
Starting SCF solution at 45.3s
Final RHF results
------------------
Total SCF energy = -39.454923750880
One-electron energy = -75.886136754460
Two-electron energy = 24.706299367312
Nuclear repulsion energy = 11.724913636268
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.105063 0.259214 -1.454987 -0.017193 -0.017071 0.062558
2 H -0.043674 -2.326829 0.421886 -0.037428 0.029845 -0.024687
3 H 1.987042 0.205627 -0.512005 0.010378 -0.018091 -0.007442
4 H -1.195550 -1.754059 0.229808 0.058892 -0.004551 -0.005959
5 H -1.138108 1.795198 -0.709158 -0.014649 0.009868 -0.024471
string: finished bead 12 energy= -39.454924
string: running bead 13
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 45.4s
Starting SCF solution at 45.4s
Final RHF results
------------------
Total SCF energy = -39.444943768180
One-electron energy = -76.127118223053
Two-electron energy = 24.853990922480
Nuclear repulsion energy = 11.828183532393
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.112217 0.275270 -1.391734 -0.018852 -0.018418 0.086591
2 H -0.123622 -2.485602 0.045250 -0.027681 0.032913 -0.004263
3 H 1.988765 0.204927 -0.512044 0.006719 -0.018202 -0.020603
4 H -1.192226 -1.747114 0.237327 0.051756 -0.008417 -0.029800
5 H -1.198305 1.791513 -0.772226 -0.011942 0.012124 -0.031924
string: finished bead 13 energy= -39.444944
string: running bead 14
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 45.5s
Starting SCF solution at 45.5s
Final RHF results
------------------
Total SCF energy = -39.424946790187
One-electron energy = -76.552211296684
Two-electron energy = 25.144248913731
Nuclear repulsion energy = 11.983015592767
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.083795 0.248952 -1.213048 -0.022861 -0.016877 0.106729
2 H -0.208546 -2.668952 -0.140776 0.012307 -0.008139 -0.003122
3 H 1.989525 0.204606 -0.511918 -0.000089 -0.012006 -0.031988
4 H -1.165293 -1.678591 0.247421 0.013972 0.020683 -0.034463
5 H -1.240694 1.792952 -0.813698 -0.003328 0.016340 -0.037156
string: finished bead 14 energy= -39.424947
string: running bead 15
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 45.6s
Starting SCF solution at 45.6s
Final RHF results
------------------
Total SCF energy = -39.410192663325
One-electron energy = -77.216523476824
Two-electron energy = 25.544591588165
Nuclear repulsion energy = 12.261739225333
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.052260 0.164860 -1.064978 -0.021852 0.010651 0.060454
2 H -0.199924 -2.682709 -0.415746 0.021945 -0.049386 0.027321
3 H 1.989582 0.204501 -0.511885 0.002227 -0.003468 -0.028863
4 H -1.148240 -1.582291 0.260759 -0.005296 0.007895 -0.046990
5 H -1.248647 1.768595 -0.844785 0.002977 0.034308 -0.011921
string: finished bead 15 energy= -39.410193
string: running bead 16
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 45.7s
Starting SCF solution at 45.8s
Final RHF results
------------------
Total SCF energy = -39.432818399608
One-electron energy = -77.674724858763
Two-electron energy = 25.748284262059
Nuclear repulsion energy = 12.493622197096
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.009657 0.054178 -0.928218 0.005621 0.079154 -0.015491
2 H -0.161788 -2.688920 -0.724048 0.001917 -0.070403 0.085561
3 H 1.989539 0.204433 -0.511860 0.009939 -0.001459 -0.024116
4 H -1.132598 -1.512949 0.282840 -0.014144 -0.052756 -0.073734
5 H -1.237300 1.748645 -0.858445 -0.003333 0.045464 0.027780
string: finished bead 16 energy= -39.432818
string: running bead 17
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 46.0s
Starting SCF solution at 46.0s
Final RHF results
------------------
Total SCF energy = -39.495730833092
One-electron energy = -77.986898217901
Two-electron energy = 25.813076032974
Nuclear repulsion energy = 12.678091351835
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.028763 -0.056045 -0.846614 0.014718 0.113133 -0.029007
2 H -0.113514 -2.619343 -1.099680 -0.011553 -0.092557 0.108045
3 H 1.988590 0.204836 -0.511647 0.020586 0.000959 -0.024527
4 H -1.126187 -1.488254 0.301810 -0.011226 -0.074116 -0.098866
5 H -1.215481 1.728072 -0.870305 -0.012525 0.052582 0.044355
string: finished bead 17 energy= -39.495731
string: running bead 18
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 46.1s
Starting SCF solution at 46.1s
Final RHF results
------------------
Total SCF energy = -39.569865600838
One-electron energy = -78.287185680325
Two-electron energy = 25.870125746534
Nuclear repulsion energy = 12.847194332953
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.058792 -0.124935 -0.814542 0.004664 0.105780 -0.013960
2 H -0.083803 -2.408840 -1.476001 -0.009771 -0.102291 0.094540
3 H 1.987877 0.205633 -0.511572 0.030604 0.004930 -0.024607
4 H -1.128986 -1.491913 0.337393 -0.010371 -0.064772 -0.098864
5 H -1.181669 1.720965 -0.890405 -0.015126 0.056352 0.042890
string: finished bead 18 energy= -39.569866
string: running bead 19
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 46.2s
Starting SCF solution at 46.2s
Final RHF results
------------------
Total SCF energy = -39.629172924587
One-electron energy = -78.587196565485
Two-electron energy = 25.945814135776
Nuclear repulsion energy = 13.012209505122
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.073066 -0.139752 -0.800095 -0.004657 0.091693 0.001403
2 H -0.052074 -2.142867 -1.771381 -0.004892 -0.087857 0.073485
3 H 1.987923 0.205783 -0.511320 0.034428 0.004758 -0.024818
4 H -1.128363 -1.513750 0.359895 -0.012562 -0.058911 -0.079432
5 H -1.143257 1.701744 -1.017363 -0.012316 0.050316 0.029362
string: finished bead 19 energy= -39.629173
string: running bead 20
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 46.3s
Starting SCF solution at 46.3s
Final RHF results
------------------
Total SCF energy = -39.663094544072
One-electron energy = -78.904959863568
Two-electron energy = 26.052610564414
Nuclear repulsion energy = 13.189254755082
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.077053 -0.117550 -0.746849 -0.009285 0.081744 0.028055
2 H -0.034953 -1.890595 -1.936490 -0.003897 -0.063314 0.059049
3 H 1.987392 0.205250 -0.510938 0.031642 -0.000193 -0.028195
4 H -1.112202 -1.532593 0.378506 -0.009738 -0.055669 -0.066980
5 H -1.121840 1.653954 -1.210401 -0.008723 0.037432 0.008071
string: finished bead 20 energy= -39.663095
string: running bead 21
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 46.4s
Starting SCF solution at 46.4s
Final RHF results
------------------
Total SCF energy = -39.682678005690
One-electron energy = -79.228429586469
Two-electron energy = 26.175713033001
Nuclear repulsion energy = 13.370038547778
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.092714 -0.084347 -0.695078 -0.009722 0.061702 0.052016
2 H -0.057436 -1.591074 -2.097213 -0.004155 -0.030088 0.049657
3 H 1.973997 0.179812 -0.505989 0.027429 -0.007163 -0.030831
4 H -1.105764 -1.533848 0.380706 -0.005652 -0.046561 -0.056966
5 H -1.130961 1.605870 -1.355032 -0.007900 0.022110 -0.013877
string: finished bead 21 energy= -39.682678
string: running bead 22
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 46.5s
Starting SCF solution at 46.5s
Final RHF results
------------------
Total SCF energy = -39.702581078756
One-electron energy = -79.376626993221
Two-electron energy = 26.220733875065
Nuclear repulsion energy = 13.453312039401
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.092882 -0.084353 -0.695785 -0.006541 0.033007 0.051238
2 H -0.043362 -1.254022 -2.336336 -0.001963 0.001429 0.033902
3 H 1.958421 0.123979 -0.408847 0.023366 -0.012464 -0.024959
4 H -1.092649 -1.508253 0.414224 -0.004489 -0.032824 -0.031148
5 H -1.131602 1.603606 -1.354730 -0.010373 0.010853 -0.029032
string: finished bead 22 energy= -39.702581
string: running bead 23
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 46.6s
Starting SCF solution at 46.6s
Final RHF results
------------------
Total SCF energy = -39.720736750360
One-electron energy = -79.262049226368
Two-electron energy = 26.151395458785
Nuclear repulsion energy = 13.389917017223
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.085554 -0.143535 -0.822004 -0.002577 0.010432 0.027222
2 H -0.048391 -1.248027 -2.535850 0.000900 0.004005 0.008228
3 H 1.923332 0.135614 -0.380153 0.018193 -0.009106 -0.009288
4 H -1.044597 -1.370047 0.534346 -0.003546 -0.018505 -0.004812
5 H -1.126309 1.594605 -1.346067 -0.012969 0.013174 -0.021351
string: finished bead 23 energy= -39.720737
string: running bead 24
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 46.7s
Starting SCF solution at 46.7s
Final RHF results
------------------
Total SCF energy = -39.725549418760
One-electron energy = -79.113336620129
Two-electron energy = 26.081708342885
Nuclear repulsion energy = 13.306078858484
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.082003 -0.218590 -0.947411 0.001849 -0.001330 0.004282
2 H -0.030514 -1.338545 -2.709651 0.002505 -0.009400 -0.016820
3 H 1.856959 0.158425 -0.336466 0.008447 -0.001877 0.004854
4 H -1.016659 -1.283257 0.564480 -0.001819 -0.004611 0.011105
5 H -1.103092 1.575919 -1.280658 -0.010983 0.017218 -0.003421
string: finished bead 24 energy= -39.725549
string: gmax,grms,xrms,xmax= 0.125066593861967 3.557820056884376E-002
1.016119841985536E-002 9.161664042111109E-002
@zts 13 0.010161 0.091617 -39.7268633 -39.4449438 -39.7255494 -39.4101927 -39.5729767 46.7
string: Path Energy # 13
string: 1 -39.7268633130347
string: 2 -39.7203169699100
string: 3 -39.6991190326017
string: 4 -39.6639929049897
string: 5 -39.6231029899693
string: 6 -39.5755204105104
string: 7 -39.5204936387858
string: 8 -39.4785042705672
string: 9 -39.4630143343697
string: 10 -39.4618647391509
string: 11 -39.4614142947643
string: 12 -39.4549237508796
string: 13 -39.4449437681799
string: 14 -39.4249467901869
string: 15 -39.4101926633252
string: 16 -39.4328183996080
string: 17 -39.4957308330917
string: 18 -39.5698656008377
string: 19 -39.6291729245870
string: 20 -39.6630945440722
string: 21 -39.6826780056902
string: 22 -39.7025810787557
string: 23 -39.7207367503597
string: 24 -39.7255494187604
string: iteration # 14
string: Damped Verlet step, stepsize= 0.200000000000000
string: running bead 1
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 46.7s
Starting SCF solution at 46.8s
Final RHF results
------------------
Total SCF energy = -39.726863313049
One-electron energy = -79.498448393663
Two-electron energy = 26.245376929904
Nuclear repulsion energy = 13.526208150710
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
2 H 0.000000 -0.000000 2.045971 0.000000 0.000000 -0.000298
3 H 1.928960 -0.000000 -0.681991 -0.000281 0.000000 0.000099
4 H -0.964481 -1.670529 -0.681990 0.000140 0.000243 0.000099
5 H -0.964481 1.670529 -0.681990 0.000140 -0.000243 0.000099
string: finished bead 1 energy= -39.726863
string: running bead 2
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 46.8s
Starting SCF solution at 46.8s
Final RHF results
------------------
Total SCF energy = -39.720428863437
One-electron energy = -79.586446043148
Two-electron energy = 26.289998477838
Nuclear repulsion energy = 13.576018701873
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000018 -0.000431 -0.140832 -0.000003 0.000033 -0.022234
2 H -0.000005 -0.002582 1.862682 -0.000012 -0.000367 -0.027712
3 H 1.994536 -0.000224 -0.623349 0.008287 0.000104 0.016639
4 H -0.997592 -1.728023 -0.620717 -0.004130 -0.007051 0.016939
5 H -0.997085 1.726664 -0.625517 -0.004143 0.007281 0.016368
string: finished bead 2 energy= -39.720429
string: running bead 3
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 46.9s
Starting SCF solution at 46.9s
Final RHF results
------------------
Total SCF energy = -39.699613567391
One-electron energy = -79.779938588699
Two-electron energy = 26.394654474063
Nuclear repulsion energy = 13.685670547245
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.000062 -0.006856 -0.333715 0.000102 0.001030 -0.050401
2 H 0.002144 -0.043306 1.633163 -0.000179 -0.004768 -0.056283
3 H 2.032534 -0.000075 -0.588813 0.007873 0.001279 0.035499
4 H -1.020993 -1.766728 -0.562503 -0.003921 -0.005532 0.039267
5 H -1.013432 1.753857 -0.605969 -0.003875 0.007992 0.031917
string: finished bead 3 energy= -39.699614
string: running bead 4
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 47.0s
Starting SCF solution at 47.0s
Final RHF results
------------------
Total SCF energy = -39.664890158110
One-electron energy = -79.953489139610
Two-electron energy = 26.502738170463
Nuclear repulsion energy = 13.785860811037
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.002931 -0.016700 -0.558423 0.001345 0.006191 -0.089555
2 H 0.000387 -0.228686 1.402071 -0.000796 -0.019464 -0.067985
3 H 2.032024 0.031749 -0.574219 -0.002326 0.004150 0.052420
4 H -1.039091 -1.770338 -0.536649 0.001191 0.006185 0.068469
5 H -1.013205 1.753797 -0.605893 0.000585 0.002938 0.036650
string: finished bead 4 energy= -39.664890
string: running bead 5
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 47.1s
Starting SCF solution at 47.1s
Final RHF results
------------------
Total SCF energy = -39.624317743192
One-electron energy = -79.936671182166
Two-electron energy = 26.528981729835
Nuclear repulsion energy = 13.783371709139
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.007804 -0.008831 -0.698849 0.005522 0.018338 -0.115076
2 H 0.012638 -0.474007 1.263107 -0.003469 -0.043498 -0.068507
3 H 2.009443 0.100678 -0.545062 -0.012873 0.007927 0.061032
4 H -1.069362 -1.741780 -0.461160 0.006428 0.017269 0.095712
5 H -1.012432 1.753324 -0.605757 0.004393 -0.000037 0.026838
string: finished bead 5 energy= -39.624318
string: running bead 6
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 47.2s
Starting SCF solution at 47.2s
Final RHF results
------------------
Total SCF energy = -39.577199370403
One-electron energy = -79.613487676858
Two-electron energy = 26.424078138687
Nuclear repulsion energy = 13.612210167767
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.001700 0.006896 -0.814346 0.013641 0.040139 -0.125784
2 H 0.036814 -0.793452 1.156136 -0.008204 -0.067708 -0.058516
3 H 1.997178 0.162745 -0.524143 -0.019485 0.009612 0.060465
4 H -1.101526 -1.717718 -0.409613 0.008953 0.018064 0.114043
5 H -1.011523 1.752275 -0.606188 0.005095 -0.000107 0.009793
string: finished bead 6 energy= -39.577199
string: running bead 7
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 47.3s
Starting SCF solution at 47.3s
Final RHF results
------------------
Total SCF energy = -39.522636635887
One-electron energy = -78.905655937705
Two-electron energy = 26.145167360559
Nuclear repulsion energy = 13.237851941259
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.022053 0.037842 -0.982375 0.019558 0.053922 -0.106347
2 H 0.048476 -1.118628 1.062708 -0.007737 -0.072141 -0.037319
3 H 1.991672 0.196943 -0.515143 -0.019872 0.008453 0.046533
4 H -1.121453 -1.701687 -0.378467 0.004632 0.009676 0.102724
5 H -1.010634 1.750921 -0.606568 0.003419 0.000091 -0.005591
string: finished bead 7 energy= -39.522637
string: running bead 8
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 47.4s
Starting SCF solution at 47.4s
Final RHF results
------------------
Total SCF energy = -39.479946725478
One-electron energy = -77.992001169975
Two-electron energy = 25.743759523606
Nuclear repulsion energy = 12.768294920891
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.051356 0.090140 -1.188925 0.014317 0.034499 -0.040420
2 H 0.032663 -1.435038 0.951173 0.006634 -0.045117 -0.020897
3 H 1.985727 0.208882 -0.511015 -0.013370 0.003832 0.023405
4 H -1.129910 -1.700870 -0.358544 -0.007156 0.005398 0.053969
5 H -1.009411 1.750261 -0.607047 -0.000426 0.001389 -0.016057
string: finished bead 8 energy= -39.479947
string: running bead 9
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 47.5s
Starting SCF solution at 47.5s
Final RHF results
------------------
Total SCF energy = -39.463744493500
One-electron energy = -77.077159034313
Two-electron energy = 25.310004980756
Nuclear repulsion energy = 12.303409560057
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.080846 0.145532 -1.341442 0.000372 0.004024 0.012376
2 H 0.008914 -1.755149 0.861066 0.023063 -0.020616 -0.008247
3 H 1.986913 0.208493 -0.510563 -0.004209 -0.002771 0.008160
4 H -1.144749 -1.719295 -0.280394 -0.013832 0.015256 0.007174
5 H -1.014090 1.755598 -0.607925 -0.005393 0.004107 -0.019462
string: finished bead 9 energy= -39.463744
string: running bead 10
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 47.6s
Starting SCF solution at 47.6s
Final RHF results
------------------
Total SCF energy = -39.462382146775
One-electron energy = -76.307477813342
Two-electron energy = 24.927996706672
Nuclear repulsion energy = 11.917098959896
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.108615 0.213472 -1.430195 -0.006839 -0.010769 0.033536
2 H -0.045020 -2.096116 0.777789 0.025650 -0.012682 -0.004399
3 H 1.986936 0.208412 -0.510422 -0.000185 -0.009184 0.000799
4 H -1.146145 -1.754420 -0.202848 -0.009317 0.026304 -0.010677
5 H -1.029179 1.782232 -0.619920 -0.009308 0.006330 -0.019258
string: finished bead 10 energy= -39.462382
string: running bead 11
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 47.7s
Starting SCF solution at 47.7s
Final RHF results
------------------
Total SCF energy = -39.462110254782
One-electron energy = -75.798264531099
Two-electron energy = 24.670070552390
Nuclear repulsion energy = 11.666083723927
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.111289 0.251255 -1.451577 -0.011061 -0.015923 0.047274
2 H -0.071000 -2.366174 0.683951 0.008261 -0.000967 -0.017485
3 H 1.987565 0.208163 -0.509989 0.004727 -0.013984 -0.003630
4 H -1.147493 -1.787130 -0.011535 0.010945 0.022555 -0.005216
5 H -1.068094 1.813641 -0.658168 -0.012873 0.008319 -0.020944
string: finished bead 11 energy= -39.462110
string: running bead 12
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 47.8s
Starting SCF solution at 47.8s
Final RHF results
------------------
Total SCF energy = -39.456184147832
One-electron energy = -75.861319126277
Two-electron energy = 24.693928094058
Nuclear repulsion energy = 11.711206884386
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.112250 0.252736 -1.451239 -0.013875 -0.015482 0.062181
2 H -0.033990 -2.331759 0.473347 -0.032425 0.026760 -0.024485
3 H 1.987933 0.207206 -0.509874 0.007641 -0.018148 -0.008318
4 H -1.185715 -1.750743 0.251608 0.053458 -0.002255 -0.005316
5 H -1.132922 1.788805 -0.709659 -0.014800 0.009125 -0.024063
string: finished bead 12 energy= -39.456184
string: running bead 13
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 48.0s
Starting SCF solution at 48.0s
Final RHF results
------------------
Total SCF energy = -39.445714924147
One-electron energy = -76.112461494067
Two-electron energy = 24.845940632924
Nuclear repulsion energy = 11.820805936997
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.117047 0.270568 -1.387512 -0.015957 -0.017665 0.086841
2 H -0.112321 -2.491934 0.078886 -0.025721 0.031203 -0.005470
3 H 1.989582 0.206658 -0.510289 0.004434 -0.018180 -0.021374
4 H -1.185587 -1.748996 0.253435 0.049383 -0.007001 -0.028281
5 H -1.194673 1.785353 -0.766847 -0.012140 0.011644 -0.031717
string: finished bead 13 energy= -39.445715
string: running bead 14
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 48.1s
Starting SCF solution at 48.1s
Final RHF results
------------------
Total SCF energy = -39.426105967769
One-electron energy = -76.539446211747
Two-electron energy = 25.133588667661
Nuclear repulsion energy = 11.979751576317
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.083377 0.242372 -1.213887 -0.022733 -0.016122 0.106566
2 H -0.202486 -2.658552 -0.110124 0.010625 -0.005654 -0.002837
3 H 1.990552 0.206475 -0.510115 0.000408 -0.012404 -0.031659
4 H -1.165259 -1.680996 0.269784 0.015329 0.018614 -0.034824
5 H -1.242619 1.784526 -0.811948 -0.003630 0.015565 -0.037247
string: finished bead 14 energy= -39.426106
string: running bead 15
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 48.2s
Starting SCF solution at 48.2s
Final RHF results
------------------
Total SCF energy = -39.411168420361
One-electron energy = -77.195617416591
Two-electron energy = 25.530215865135
Nuclear repulsion energy = 12.254233131096
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.058524 0.162874 -1.071217 -0.019039 0.007199 0.064107
2 H -0.199976 -2.680087 -0.398550 0.021578 -0.047467 0.025659
3 H 1.990349 0.206228 -0.510181 0.000241 -0.003635 -0.029808
4 H -1.141606 -1.585600 0.271717 -0.004365 0.008903 -0.046671
5 H -1.247912 1.766082 -0.840430 0.001585 0.035000 -0.013287
string: finished bead 15 energy= -39.411168
string: running bead 16
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 48.3s
Starting SCF solution at 48.3s
Final RHF results
------------------
Total SCF energy = -39.431363131808
One-electron energy = -77.682633896800
Two-electron energy = 25.752702988538
Nuclear repulsion energy = 12.498567776455
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.014534 0.056712 -0.931707 0.004755 0.075488 -0.012523
2 H -0.167963 -2.684985 -0.700954 0.002210 -0.068538 0.083988
3 H 1.990098 0.206273 -0.509998 0.008498 -0.001112 -0.024298
4 H -1.127074 -1.515258 0.288877 -0.013232 -0.050752 -0.073185
5 H -1.232508 1.747103 -0.857028 -0.002231 0.044914 0.026017
string: finished bead 16 energy= -39.431363
string: running bead 17
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 48.5s
Starting SCF solution at 48.5s
Final RHF results
------------------
Total SCF energy = -39.492413808424
One-electron energy = -77.989011160799
Two-electron energy = 25.817761428814
Nuclear repulsion energy = 12.678835923560
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.023341 -0.049171 -0.848295 0.015286 0.113138 -0.029801
2 H -0.111121 -2.621748 -1.075251 -0.011190 -0.091175 0.108377
3 H 1.989802 0.206385 -0.510015 0.018920 0.000541 -0.024628
4 H -1.120525 -1.485680 0.305029 -0.011324 -0.074357 -0.098007
5 H -1.211083 1.730235 -0.868085 -0.011691 0.051854 0.044059
string: finished bead 17 energy= -39.492414
string: running bead 18
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 48.6s
Starting SCF solution at 48.6s
Final RHF results
------------------
Total SCF energy = -39.566261438631
One-electron energy = -78.291565056709
Two-electron energy = 25.875520106948
Nuclear repulsion energy = 12.849783511130
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.054325 -0.118629 -0.815048 0.004988 0.107078 -0.014650
2 H -0.080962 -2.417745 -1.455275 -0.009938 -0.102201 0.095983
3 H 1.989069 0.206990 -0.510049 0.029308 0.004479 -0.024744
4 H -1.123937 -1.486256 0.335667 -0.009781 -0.065044 -0.099980
5 H -1.177438 1.724289 -0.886564 -0.014577 0.055689 0.043391
string: finished bead 18 energy= -39.566261
string: running bead 19
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 48.7s
Starting SCF solution at 48.7s
Final RHF results
------------------
Total SCF energy = -39.627002135685
One-electron energy = -78.596713537616
Two-electron energy = 25.951941448106
Nuclear repulsion energy = 13.017769953826
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.067625 -0.134445 -0.800332 -0.003057 0.092008 0.001338
2 H -0.051709 -2.149272 -1.760304 -0.005174 -0.088896 0.074436
3 H 1.989094 0.207182 -0.509971 0.032684 0.004529 -0.024996
4 H -1.124453 -1.503932 0.357154 -0.012065 -0.058079 -0.081320
5 H -1.138355 1.709067 -1.003914 -0.012388 0.050438 0.030542
string: finished bead 19 energy= -39.627002
string: running bead 20
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 48.8s
Starting SCF solution at 48.8s
Final RHF results
------------------
Total SCF energy = -39.662316737649
One-electron energy = -78.906233181736
Two-electron energy = 26.053850263091
Nuclear repulsion energy = 13.190066180996
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.071999 -0.116053 -0.754770 -0.007636 0.082394 0.025388
2 H -0.034445 -1.898738 -1.934503 -0.004085 -0.064508 0.059865
3 H 1.988375 0.206336 -0.510025 0.030398 0.000080 -0.027824
4 H -1.110909 -1.525881 0.374251 -0.010160 -0.055652 -0.067269
5 H -1.114714 1.662106 -1.196557 -0.008516 0.037685 0.009839
string: finished bead 20 energy= -39.662317
string: running bead 21
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 49.0s
Starting SCF solution at 49.0s
Final RHF results
------------------
Total SCF energy = -39.683081678049
One-electron energy = -79.248988831750
Two-electron energy = 26.183922265897
Nuclear repulsion energy = 13.381984887804
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.086458 -0.082981 -0.706212 -0.008695 0.062453 0.046096
2 H -0.055037 -1.596544 -2.095290 -0.004274 -0.029978 0.052123
3 H 1.976352 0.183133 -0.505394 0.026416 -0.006617 -0.030324
4 H -1.105177 -1.527112 0.376539 -0.006613 -0.047287 -0.056576
5 H -1.119485 1.614734 -1.340387 -0.006834 0.021429 -0.011319
string: finished bead 21 energy= -39.683082
string: running bead 22
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 49.1s
Starting SCF solution at 49.1s
Final RHF results
------------------
Total SCF energy = -39.703094536896
One-electron energy = -79.389159861411
Two-electron energy = 26.225566810130
Nuclear repulsion energy = 13.460498514385
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.086846 -0.082566 -0.706283 -0.005932 0.033373 0.051423
2 H -0.050502 -1.245513 -2.353645 -0.001604 0.000578 0.033333
3 H 1.964211 0.117853 -0.427738 0.022252 -0.012329 -0.025213
4 H -1.086875 -1.504819 0.402803 -0.004688 -0.031982 -0.031536
5 H -1.121886 1.612918 -1.342900 -0.010027 0.010360 -0.028008
string: finished bead 22 energy= -39.703095
string: running bead 23
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 49.2s
Starting SCF solution at 49.3s
Final RHF results
------------------
Total SCF energy = -39.721020241064
One-electron energy = -79.276487635423
Two-electron energy = 26.157261046186
Nuclear repulsion energy = 13.398206348173
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.081045 -0.135982 -0.819652 -0.000918 0.010101 0.026486
2 H -0.074486 -1.243131 -2.530961 0.000279 0.004386 0.008423
3 H 1.930672 0.135747 -0.393431 0.017385 -0.008756 -0.009099
4 H -1.040114 -1.347585 0.549012 -0.003971 -0.018003 -0.004922
5 H -1.115989 1.605469 -1.335612 -0.012775 0.012271 -0.020888
string: finished bead 23 energy= -39.721020
string: running bead 24
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 49.4s
Starting SCF solution at 49.4s
Final RHF results
------------------
Total SCF energy = -39.725919971393
One-electron energy = -79.176083635892
Two-electron energy = 26.108430771198
Nuclear repulsion energy = 13.341732893300
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.082396 -0.203750 -0.940375 -0.002073 0.000740 0.003012
2 H -0.062402 -1.333357 -2.690801 0.001845 -0.008781 -0.014609
3 H 1.867307 0.159432 -0.348872 0.009441 -0.001724 0.005285
4 H -1.007758 -1.252262 0.578755 -0.000538 -0.002957 0.008449
5 H -1.090130 1.586226 -1.264150 -0.008675 0.012722 -0.002137
string: finished bead 24 energy= -39.725920
string: gmax,grms,xrms,xmax= 0.125784356148523 3.543039603179747E-002
1.014135618047485E-002 0.128667319374136
@zts 14 0.010141 0.128667 -39.7268633 -39.4457149 -39.7259200 -39.4111684 -39.5731575 49.4
string: Path Energy # 14
string: 1 -39.7268633130491
string: 2 -39.7204288634372
string: 3 -39.6996135673905
string: 4 -39.6648901581102
string: 5 -39.6243177431919
string: 6 -39.5771993704035
string: 7 -39.5226366358865
string: 8 -39.4799467254776
string: 9 -39.4637444935005
string: 10 -39.4623821467746
string: 11 -39.4621102547818
string: 12 -39.4561841478325
string: 13 -39.4457149241467
string: 14 -39.4261059677694
string: 15 -39.4111684203608
string: 16 -39.4313631318077
string: 17 -39.4924138084244
string: 18 -39.5662614386306
string: 19 -39.6270021356848
string: 20 -39.6623167376491
string: 21 -39.6830816780492
string: 22 -39.7030945368963
string: 23 -39.7210202410643
string: 24 -39.7259199713935
string: iteration # 15
string: Damped Verlet step, stepsize= 0.200000000000000
string: running bead 1
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 49.5s
Starting SCF solution at 49.5s
Final RHF results
------------------
Total SCF energy = -39.726863313053
One-electron energy = -79.498448185041
Two-electron energy = 26.245376849835
Nuclear repulsion energy = 13.526208022154
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
2 H 0.000000 -0.000000 2.045971 0.000000 0.000000 -0.000298
3 H 1.928960 -0.000000 -0.681991 -0.000281 0.000000 0.000099
4 H -0.964481 -1.670529 -0.681990 0.000140 0.000243 0.000099
5 H -0.964481 1.670529 -0.681990 0.000140 -0.000243 0.000099
string: finished bead 1 energy= -39.726863
string: running bead 2
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 49.5s
Starting SCF solution at 49.5s
Final RHF results
------------------
Total SCF energy = -39.720483845548
One-electron energy = -79.588202200492
Two-electron energy = 26.290687001233
Nuclear repulsion energy = 13.577031353710
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000017 -0.000474 -0.140518 -0.000004 0.000021 -0.022288
2 H 0.000010 -0.002750 1.863234 -0.000012 -0.000385 -0.027556
3 H 1.994047 -0.000224 -0.623784 0.008136 0.000112 0.016604
4 H -0.997373 -1.727630 -0.621025 -0.004052 -0.006908 0.016921
5 H -0.996824 1.726210 -0.626027 -0.004068 0.007160 0.016318
string: finished bead 2 energy= -39.720484
string: running bead 3
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 49.6s
Starting SCF solution at 49.6s
Final RHF results
------------------
Total SCF energy = -39.699880864273
One-electron energy = -79.780390039101
Two-electron energy = 26.394574461286
Nuclear repulsion energy = 13.685934713541
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.000035 -0.006910 -0.332281 0.000103 0.001053 -0.050395
2 H 0.002135 -0.043949 1.635158 -0.000176 -0.004784 -0.055861
3 H 2.031913 0.000084 -0.589459 0.007732 0.001288 0.035360
4 H -1.020770 -1.766240 -0.563393 -0.003862 -0.005416 0.039140
5 H -1.013162 1.753289 -0.606429 -0.003797 0.007859 0.031757
string: finished bead 3 energy= -39.699881
string: running bead 4
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 49.7s
Starting SCF solution at 49.7s
Final RHF results
------------------
Total SCF energy = -39.665447470461
One-electron energy = -79.951978221181
Two-electron energy = 26.501586495875
Nuclear repulsion energy = 13.784944254846
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.002790 -0.016963 -0.555080 0.001210 0.006292 -0.089207
2 H 0.001171 -0.228319 1.405576 -0.000734 -0.019429 -0.067716
3 H 2.032288 0.031359 -0.574184 -0.002168 0.004164 0.052268
4 H -1.039204 -1.770471 -0.536562 0.001098 0.006083 0.068196
5 H -1.013008 1.753210 -0.606292 0.000593 0.002889 0.036458
string: finished bead 4 energy= -39.665447
string: running bead 5
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 49.9s
Starting SCF solution at 50.0s
Final RHF results
------------------
Total SCF energy = -39.625099041530
One-electron energy = -79.928169905968
Two-electron energy = 26.524889830268
Nuclear repulsion energy = 13.778181034171
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.008032 -0.010110 -0.695620 0.004830 0.018009 -0.115231
2 H 0.015513 -0.472421 1.267291 -0.003206 -0.043367 -0.067907
3 H 2.010953 0.099219 -0.545071 -0.012059 0.007995 0.061125
4 H -1.070333 -1.742811 -0.460624 0.006256 0.017082 0.095280
5 H -1.012813 1.752929 -0.606349 0.004179 0.000281 0.026733
string: finished bead 5 energy= -39.625099
string: running bead 6
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 50.1s
Starting SCF solution at 50.1s
Final RHF results
------------------
Total SCF energy = -39.578119368921
One-electron energy = -79.596269424013
Two-electron energy = 26.416359404080
Nuclear repulsion energy = 13.601790651012
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.001056 0.006058 -0.812391 0.013007 0.040164 -0.127222
2 H 0.039245 -0.788849 1.162303 -0.007795 -0.067624 -0.056945
3 H 1.998936 0.161212 -0.523721 -0.018427 0.009660 0.060706
4 H -1.103183 -1.718682 -0.408581 0.008450 0.017549 0.113481
5 H -1.012656 1.752617 -0.606314 0.004765 0.000250 0.009980
string: finished bead 6 energy= -39.578119
string: running bead 7
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 50.3s
Starting SCF solution at 50.3s
Final RHF results
------------------
Total SCF energy = -39.523722935257
One-electron energy = -78.902883131636
Two-electron energy = 26.143784171931
Nuclear repulsion energy = 13.235376024448
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.021621 0.039995 -0.977679 0.018869 0.055987 -0.108165
2 H 0.049760 -1.107480 1.071700 -0.007493 -0.072416 -0.036154
3 H 1.993795 0.198136 -0.514076 -0.018980 0.008440 0.046951
4 H -1.122643 -1.700838 -0.374245 0.003838 0.008921 0.102833
5 H -1.011674 1.751259 -0.606867 0.003767 -0.000931 -0.005465
string: finished bead 7 energy= -39.523723
string: running bead 8
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 50.4s
Starting SCF solution at 50.4s
Final RHF results
------------------
Total SCF energy = -39.480756792941
One-electron energy = -78.013821111301
Two-electron energy = 25.753650323684
Nuclear repulsion energy = 12.779413994675
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.049494 0.091968 -1.180131 0.013636 0.037060 -0.041862
2 H 0.029998 -1.424887 0.959619 0.006134 -0.046040 -0.021043
3 H 1.986170 0.212183 -0.509640 -0.013113 0.003947 0.023876
4 H -1.128658 -1.701468 -0.355924 -0.007113 0.004848 0.055412
5 H -1.010648 1.750832 -0.606922 0.000456 0.000185 -0.016382
string: finished bead 8 energy= -39.480757
string: running bead 9
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 50.5s
Starting SCF solution at 50.5s
Final RHF results
------------------
Total SCF energy = -39.464345999096
One-electron energy = -77.070940406132
Two-electron energy = 25.306900999873
Nuclear repulsion energy = 12.299693407162
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.075513 0.144126 -1.343092 -0.001573 0.004341 0.009617
2 H 0.003942 -1.733858 0.873368 0.022819 -0.020623 -0.007721
3 H 1.986436 0.212187 -0.509637 -0.002193 -0.002402 0.009498
4 H -1.145401 -1.718766 -0.277586 -0.013909 0.014588 0.007459
5 H -1.014967 1.757347 -0.609036 -0.005144 0.004095 -0.018853
string: finished bead 9 energy= -39.464346
string: running bead 10
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 50.6s
Starting SCF solution at 50.6s
Final RHF results
------------------
Total SCF energy = -39.463061387591
One-electron energy = -76.316595030796
Two-electron energy = 24.930460822609
Nuclear repulsion energy = 11.923072820596
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.108354 0.216608 -1.429871 -0.006661 -0.009347 0.032985
2 H -0.048464 -2.064242 0.794903 0.024568 -0.011709 -0.005042
3 H 1.986550 0.212105 -0.509576 -0.000233 -0.009369 0.000901
4 H -1.146564 -1.753689 -0.192108 -0.008599 0.024935 -0.009703
5 H -1.030185 1.782665 -0.620139 -0.009076 0.005490 -0.019141
string: finished bead 10 energy= -39.463061
string: running bead 11
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 50.7s
Starting SCF solution at 50.7s
Final RHF results
------------------
Total SCF energy = -39.463064175756
One-electron energy = -75.789204760713
Two-electron energy = 24.664893639814
Nuclear repulsion energy = 11.661246945143
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.118253 0.255804 -1.452546 -0.008278 -0.014456 0.046119
2 H -0.070550 -2.356777 0.708038 0.011461 -0.003066 -0.014582
3 H 1.987366 0.211784 -0.509342 0.002145 -0.013743 -0.004416
4 H -1.147648 -1.786600 -0.012914 0.007141 0.023792 -0.006834
5 H -1.059079 1.811923 -0.648028 -0.012468 0.007473 -0.020287
string: finished bead 11 energy= -39.463064
string: running bead 12
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 50.9s
Starting SCF solution at 50.9s
Final RHF results
------------------
Total SCF energy = -39.458026062103
One-electron energy = -75.816210911763
Two-electron energy = 24.673461161483
Nuclear repulsion energy = 11.684723688177
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.118804 0.257117 -1.451408 -0.011206 -0.012061 0.061420
2 H -0.025989 -2.335570 0.517924 -0.022924 0.021220 -0.022420
3 H 1.987643 0.211526 -0.509330 0.005156 -0.018459 -0.009165
4 H -1.186487 -1.744039 0.271547 0.043279 0.002062 -0.005781
5 H -1.128139 1.786507 -0.709339 -0.014306 0.007239 -0.024054
string: finished bead 12 energy= -39.458026
string: running bead 13
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 51.0s
Starting SCF solution at 51.0s
Final RHF results
------------------
Total SCF energy = -39.447281366058
One-electron energy = -76.077218279934
Two-electron energy = 24.828429021800
Nuclear repulsion energy = 11.801507892076
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.121649 0.273221 -1.388167 -0.013601 -0.015269 0.086161
2 H -0.101964 -2.492437 0.118563 -0.020620 0.027095 -0.007006
3 H 1.989825 0.210737 -0.509751 0.002488 -0.018438 -0.021737
4 H -1.186400 -1.743268 0.272468 0.043659 -0.003590 -0.025815
5 H -1.189266 1.783739 -0.762288 -0.011926 0.010202 -0.031603
string: finished bead 13 energy= -39.447281
string: running bead 14
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 51.1s
Starting SCF solution at 51.1s
Final RHF results
------------------
Total SCF energy = -39.427599129649
One-electron energy = -76.525877092464
Two-electron energy = 25.119195901618
Nuclear repulsion energy = 11.979082061197
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.084928 0.245152 -1.215197 -0.023209 -0.013494 0.106862
2 H -0.198295 -2.645225 -0.078573 0.007666 -0.001752 -0.002357
3 H 1.992725 0.210695 -0.509894 0.000343 -0.012980 -0.031450
4 H -1.161811 -1.682830 0.293217 0.017794 0.015548 -0.035134
5 H -1.240685 1.778102 -0.805746 -0.002595 0.012677 -0.037921
string: finished bead 14 energy= -39.427599
string: running bead 15
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 51.2s
Starting SCF solution at 51.2s
Final RHF results
------------------
Total SCF energy = -39.412686103920
One-electron energy = -77.162024404537
Two-electron energy = 25.508744172197
Nuclear repulsion energy = 12.240594128421
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.064449 0.164886 -1.071434 -0.015244 0.004862 0.067555
2 H -0.198675 -2.672347 -0.369547 0.021695 -0.045905 0.023586
3 H 1.992692 0.210697 -0.509748 -0.002146 -0.004112 -0.030855
4 H -1.129959 -1.584153 0.305106 -0.004371 0.009775 -0.045536
5 H -1.246354 1.767329 -0.824007 0.000065 0.035381 -0.014749
string: finished bead 15 energy= -39.412686
string: running bead 16
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 51.4s
Starting SCF solution at 51.4s
Final RHF results
------------------
Total SCF energy = -39.430152718829
One-electron energy = -77.674933463118
Two-electron energy = 25.749537223320
Nuclear repulsion energy = 12.495243520969
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.017733 0.059323 -0.930594 0.002098 0.073147 -0.010430
2 H -0.170701 -2.681939 -0.654115 0.003368 -0.066655 0.082128
3 H 1.992458 0.210704 -0.509588 0.007994 -0.001066 -0.024119
4 H -1.114297 -1.513560 0.320475 -0.012970 -0.049164 -0.071190
5 H -1.229687 1.742878 -0.854606 -0.000490 0.043738 0.023610
string: finished bead 16 energy= -39.430153
string: running bead 17
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 51.5s
Starting SCF solution at 51.5s
Final RHF results
------------------
Total SCF energy = -39.489056551869
One-electron energy = -77.985929135544
Two-electron energy = 25.820214217272
Nuclear repulsion energy = 12.676658366403
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.019143 -0.047110 -0.845465 0.013700 0.113290 -0.032172
2 H -0.104476 -2.631709 -1.019631 -0.010153 -0.088795 0.109441
3 H 1.992156 0.210791 -0.509446 0.018218 0.000044 -0.024327
4 H -1.105774 -1.480963 0.332687 -0.011410 -0.075602 -0.096080
5 H -1.210806 1.723480 -0.872853 -0.010355 0.051063 0.043138
string: finished bead 17 energy= -39.489057
string: running bead 18
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 51.6s
Starting SCF solution at 51.6s
Final RHF results
------------------
Total SCF energy = -39.562884375727
One-electron energy = -78.299508308796
Two-electron energy = 25.882171574652
Nuclear repulsion energy = 12.854452358416
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.048586 -0.119921 -0.815220 0.003339 0.107842 -0.016033
2 H -0.067816 -2.438402 -1.416652 -0.009680 -0.101299 0.098194
3 H 1.992044 0.210985 -0.509385 0.028780 0.004063 -0.024632
4 H -1.109721 -1.481720 0.345291 -0.008441 -0.065667 -0.101004
5 H -1.177442 1.715056 -0.896154 -0.013999 0.055061 0.043475
string: finished bead 18 energy= -39.562884
string: running bead 19
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 51.7s
Starting SCF solution at 51.7s
Final RHF results
------------------
Total SCF energy = -39.625521397639
One-electron energy = -78.615277026919
Two-electron energy = 25.961228144710
Nuclear repulsion energy = 13.028527484569
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.058586 -0.130268 -0.800882 -0.000967 0.091467 0.001845
2 H -0.049368 -2.156800 -1.747054 -0.005674 -0.089509 0.075264
3 H 1.992490 0.211081 -0.509599 0.030574 0.004347 -0.025108
4 H -1.116342 -1.489879 0.357519 -0.011284 -0.056878 -0.083366
5 H -1.132164 1.713039 -0.998746 -0.012649 0.050574 0.031364
string: finished bead 19 energy= -39.625521
string: running bead 20
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 51.8s
Starting SCF solution at 51.8s
Final RHF results
------------------
Total SCF energy = -39.662153748818
One-electron energy = -78.923764035101
Two-electron energy = 26.061614802229
Nuclear repulsion energy = 13.199995484054
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.063416 -0.110085 -0.764098 -0.005469 0.082861 0.021371
2 H -0.033118 -1.901190 -1.927441 -0.004507 -0.064121 0.061510
3 H 1.992150 0.210841 -0.509743 0.028876 0.000109 -0.027359
4 H -1.108142 -1.509400 0.375082 -0.010843 -0.056036 -0.066872
5 H -1.102971 1.670747 -1.192968 -0.008057 0.037186 0.011350
string: finished bead 20 energy= -39.662154
string: running bead 21
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 51.9s
Starting SCF solution at 51.9s
Final RHF results
------------------
Total SCF energy = -39.684233649398
One-electron energy = -79.298103070109
Two-electron energy = 26.203672114684
Nuclear repulsion energy = 13.410197306027
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.077258 -0.075322 -0.717135 -0.007304 0.064276 0.038472
2 H -0.054906 -1.587602 -2.096414 -0.004331 -0.028236 0.054887
3 H 1.980171 0.188256 -0.505924 0.024475 -0.006301 -0.029893
4 H -1.104683 -1.510525 0.376748 -0.008249 -0.048017 -0.055113
5 H -1.100899 1.625552 -1.323741 -0.004591 0.018279 -0.008354
string: finished bead 21 energy= -39.684234
string: running bead 22
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 52.0s
Starting SCF solution at 52.0s
Final RHF results
------------------
Total SCF energy = -39.704564951896
One-electron energy = -79.397015969755
Two-electron energy = 26.227470501669
Nuclear repulsion energy = 13.464980516190
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.077423 -0.075230 -0.717231 -0.004473 0.038445 0.049107
2 H -0.053183 -1.240866 -2.369124 -0.001609 -0.001677 0.031086
3 H 1.968816 0.118606 -0.431471 0.020206 -0.012064 -0.024539
4 H -1.081768 -1.492999 0.400371 -0.005816 -0.032646 -0.030024
5 H -1.103494 1.625075 -1.326939 -0.008308 0.007943 -0.025630
string: finished bead 22 energy= -39.704565
string: running bead 23
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 52.1s
Starting SCF solution at 52.1s
Final RHF results
------------------
Total SCF energy = -39.721615899707
One-electron energy = -79.315197846716
Two-electron energy = 26.173222321404
Nuclear repulsion energy = 13.420359625605
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.068615 -0.127410 -0.816163 0.001210 0.009992 0.026181
2 H -0.096232 -1.232741 -2.528113 -0.001041 0.004619 0.008129
3 H 1.940596 0.138901 -0.396020 0.015262 -0.008176 -0.008386
4 H -1.028139 -1.322517 0.560901 -0.003615 -0.016489 -0.005887
5 H -1.095885 1.615567 -1.319207 -0.011817 0.010053 -0.020037
string: finished bead 23 energy= -39.721616
string: running bead 24
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 52.2s
Starting SCF solution at 52.2s
Final RHF results
------------------
Total SCF energy = -39.726391714991
One-electron energy = -79.318994825528
Two-electron energy = 26.169259380479
Nuclear repulsion energy = 13.423343730059
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.070033 -0.194686 -0.929151 -0.004976 -0.006723 0.000870
2 H -0.090077 -1.316357 -2.662430 0.000806 -0.004518 -0.007712
3 H 1.882348 0.163264 -0.355209 0.007890 -0.000779 0.005501
4 H -0.984825 -1.212068 0.591076 0.002986 0.002531 0.001657
5 H -1.060795 1.598482 -1.230714 -0.006707 0.009488 -0.000315
string: finished bead 24 energy= -39.726392
string: gmax,grms,xrms,xmax= 0.127222250350937 3.516345029458047E-002
1.188168190386114E-002 0.172916541483459
@zts 15 0.011882 0.172917 -39.7268633 -39.4472814 -39.7263917 -39.4126861 -39.5734589 52.2
string: Path Energy # 15
string: 1 -39.7268633130525
string: 2 -39.7204838455484
string: 3 -39.6998808642734
string: 4 -39.6654474704605
string: 5 -39.6250990415296
string: 6 -39.5781193689210
string: 7 -39.5237229352571
string: 8 -39.4807567929412
string: 9 -39.4643459990964
string: 10 -39.4630613875915
string: 11 -39.4630641757558
string: 12 -39.4580260621025
string: 13 -39.4472813660582
string: 14 -39.4275991296491
string: 15 -39.4126861039195
string: 16 -39.4301527188291
string: 17 -39.4890565518686
string: 18 -39.5628843757273
string: 19 -39.6255213976391
string: 20 -39.6621537488177
string: 21 -39.6842336493978
string: 22 -39.7045649518957
string: 23 -39.7216158997065
string: 24 -39.7263917149909
string: iteration # 16
string: Damped Verlet step, stepsize= 0.200000000000000
string: running bead 1
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 52.3s
Starting SCF solution at 52.3s
Final RHF results
------------------
Total SCF energy = -39.726863313112
One-electron energy = -79.498447906883
Two-electron energy = 26.245376743023
Nuclear repulsion energy = 13.526207850748
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
2 H 0.000000 -0.000000 2.045971 0.000000 0.000000 -0.000298
3 H 1.928960 -0.000000 -0.681991 -0.000281 0.000000 0.000099
4 H -0.964481 -1.670529 -0.681990 0.000140 0.000243 0.000099
5 H -0.964481 1.670529 -0.681990 0.000140 -0.000243 0.000099
string: finished bead 1 energy= -39.726863
string: running bead 2
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 52.4s
Starting SCF solution at 52.4s
Final RHF results
------------------
Total SCF energy = -39.720547491849
One-electron energy = -79.589943389909
Two-electron energy = 26.291359677622
Nuclear repulsion energy = 13.578036220438
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000016 -0.000516 -0.140105 -0.000005 -0.000004 -0.022331
2 H 0.000024 -0.002748 1.863916 -0.000013 -0.000391 -0.027378
3 H 1.993511 -0.000223 -0.624261 0.007978 0.000119 0.016559
4 H -0.997130 -1.727197 -0.621377 -0.003969 -0.006758 0.016885
5 H -0.996541 1.725716 -0.626576 -0.003991 0.007033 0.016266
string: finished bead 2 energy= -39.720547
string: running bead 3
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 52.4s
Starting SCF solution at 52.4s
Final RHF results
------------------
Total SCF energy = -39.700139169023
One-electron energy = -79.780978495517
Two-electron energy = 26.394561929705
Nuclear repulsion energy = 13.686277396789
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.000203 -0.007097 -0.330741 0.000105 0.001032 -0.050403
2 H 0.002330 -0.043387 1.637272 -0.000171 -0.004784 -0.055446
3 H 2.031487 -0.000133 -0.589904 0.007585 0.001302 0.035228
4 H -1.020360 -1.765975 -0.563388 -0.003798 -0.005283 0.038990
5 H -1.012698 1.752484 -0.607379 -0.003720 0.007733 0.031631
string: finished bead 3 energy= -39.700139
string: running bead 4
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 52.5s
Starting SCF solution at 52.5s
Final RHF results
------------------
Total SCF energy = -39.666057891604
One-electron energy = -79.950069307489
Two-electron energy = 26.500216316472
Nuclear repulsion energy = 13.783795099413
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.002397 -0.017409 -0.552071 0.000983 0.006353 -0.088813
2 H 0.002346 -0.227935 1.408756 -0.000661 -0.019371 -0.067429
3 H 2.032941 0.030739 -0.574788 -0.001933 0.004171 0.052100
4 H -1.038905 -1.770794 -0.537179 0.001021 0.005994 0.067883
5 H -1.012618 1.752428 -0.607278 0.000591 0.002854 0.036260
string: finished bead 4 energy= -39.666058
string: running bead 5
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 52.6s
Starting SCF solution at 52.6s
Final RHF results
------------------
Total SCF energy = -39.625995185245
One-electron energy = -79.919873598389
Two-electron energy = 26.520799327522
Nuclear repulsion energy = 13.773079085622
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.007472 -0.011788 -0.692572 0.004123 0.017646 -0.115360
2 H 0.019144 -0.470864 1.271290 -0.002913 -0.043170 -0.067279
3 H 2.013273 0.097269 -0.545515 -0.011237 0.008051 0.061210
4 H -1.070476 -1.744272 -0.461129 0.006068 0.016874 0.094780
5 H -1.012414 1.752143 -0.607331 0.003958 0.000599 0.026648
string: finished bead 5 energy= -39.625995
string: running bead 6
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 52.7s
Starting SCF solution at 52.7s
Final RHF results
------------------
Total SCF energy = -39.579291027612
One-electron energy = -79.581267334703
Two-electron energy = 26.409421283931
Nuclear repulsion energy = 13.592555023160
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.002194 0.004400 -0.810544 0.012403 0.040269 -0.128720
2 H 0.041880 -0.784281 1.168358 -0.007316 -0.067467 -0.055317
3 H 2.002300 0.158752 -0.522601 -0.017421 0.009694 0.060945
4 H -1.103270 -1.720484 -0.409959 0.007842 0.017035 0.112872
5 H -1.012144 1.751836 -0.607622 0.004492 0.000470 0.010220
string: finished bead 6 energy= -39.579291
string: running bead 7
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 52.9s
Starting SCF solution at 52.9s
Final RHF results
------------------
Total SCF energy = -39.525008500217
One-electron energy = -78.895312658980
Two-electron energy = 26.140145072331
Nuclear repulsion energy = 13.230159086432
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.022177 0.040399 -0.975289 0.018607 0.057044 -0.110475
2 H 0.051640 -1.098773 1.079047 -0.007225 -0.072684 -0.034663
3 H 1.996629 0.198248 -0.514819 -0.018181 0.008476 0.047381
4 H -1.123077 -1.700844 -0.374891 0.003109 0.008319 0.102851
5 H -1.011925 1.751595 -0.607651 0.003690 -0.001156 -0.005094
string: finished bead 7 energy= -39.525009
string: running bead 8
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 53.0s
Starting SCF solution at 53.0s
Final RHF results
------------------
Total SCF energy = -39.481608789314
One-electron energy = -78.032853737233
Two-electron energy = 25.762169919232
Nuclear repulsion energy = 12.789075028688
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.048314 0.092924 -1.173074 0.013391 0.039149 -0.043580
2 H 0.026740 -1.416534 0.967048 0.005658 -0.047001 -0.020999
3 H 1.986816 0.212769 -0.509252 -0.013008 0.003963 0.024302
4 H -1.127405 -1.701642 -0.356117 -0.007000 0.004494 0.056771
5 H -1.011669 1.751440 -0.607593 0.000959 -0.000605 -0.016494
string: finished bead 8 energy= -39.481609
string: running bead 9
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 53.1s
Starting SCF solution at 53.1s
Final RHF results
------------------
Total SCF energy = -39.464971157456
One-electron energy = -77.064540458031
Two-electron energy = 25.303632031040
Nuclear repulsion energy = 12.295937269535
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.076527 0.139809 -1.344618 -0.000750 0.004409 0.007288
2 H -0.000610 -1.717408 0.886602 0.022823 -0.020518 -0.006677
3 H 1.987218 0.212751 -0.508939 -0.002048 -0.002134 0.009798
4 H -1.144627 -1.722050 -0.275453 -0.014577 0.013809 0.007435
5 H -1.014293 1.754358 -0.609018 -0.005449 0.004435 -0.017844
string: finished bead 9 energy= -39.464971
string: running bead 10
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 53.2s
Starting SCF solution at 53.2s
Final RHF results
------------------
Total SCF energy = -39.463753461510
One-electron energy = -76.324499450670
Two-electron energy = 24.932224272229
Nuclear repulsion energy = 11.928521716932
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.109164 0.216328 -1.429218 -0.006535 -0.007762 0.032514
2 H -0.051161 -2.035535 0.813451 0.023498 -0.010765 -0.005655
3 H 1.987331 0.212670 -0.508878 -0.000330 -0.009532 0.000973
4 H -1.145786 -1.756748 -0.179604 -0.007930 0.023584 -0.008753
5 H -1.029440 1.779542 -0.620085 -0.008703 0.004475 -0.019079
string: finished bead 10 energy= -39.463753
string: running bead 11
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 53.3s
Starting SCF solution at 53.3s
Final RHF results
------------------
Total SCF energy = -39.463948214883
One-electron energy = -75.780916146439
Two-electron energy = 24.659918149267
Nuclear repulsion energy = 11.657049782289
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.125341 0.256875 -1.453511 -0.005491 -0.013026 0.045035
2 H -0.070273 -2.348479 0.733388 0.014305 -0.004882 -0.011772
3 H 1.987363 0.212473 -0.508779 -0.000460 -0.013485 -0.005223
4 H -1.147601 -1.789200 -0.012934 0.003690 0.024762 -0.008406
5 H -1.049781 1.807101 -0.638514 -0.012044 0.006631 -0.019634
string: finished bead 11 energy= -39.463948
string: running bead 12
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 53.5s
Starting SCF solution at 53.5s
Final RHF results
------------------
Total SCF energy = -39.459715520337
One-electron energy = -75.767150833912
Two-electron energy = 24.649863358390
Nuclear repulsion energy = 11.657571955185
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.126197 0.259472 -1.452160 -0.008488 -0.009013 0.060547
2 H -0.022198 -2.342884 0.564252 -0.015225 0.016444 -0.020776
3 H 1.987779 0.211020 -0.508643 0.002569 -0.018554 -0.010017
4 H -1.188382 -1.746887 0.281365 0.034829 0.005677 -0.005764
5 H -1.119221 1.783744 -0.707132 -0.013685 0.005445 -0.023990
string: finished bead 12 energy= -39.459716
string: running bead 13
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 53.6s
Starting SCF solution at 53.6s
Final RHF results
------------------
Total SCF energy = -39.449043077613
One-electron energy = -76.035645518246
Two-electron energy = 24.806282800889
Nuclear repulsion energy = 11.780319639744
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.127129 0.271368 -1.391659 -0.011184 -0.012842 0.084902
2 H -0.089558 -2.491689 0.171178 -0.016574 0.023616 -0.008741
3 H 1.989958 0.210843 -0.508473 0.000531 -0.018711 -0.021771
4 H -1.187701 -1.741550 0.289958 0.038962 -0.000664 -0.023070
5 H -1.181362 1.778277 -0.758024 -0.011735 0.008601 -0.031320
string: finished bead 13 energy= -39.449043
string: running bead 14
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 53.7s
Starting SCF solution at 53.7s
Final RHF results
------------------
Total SCF energy = -39.429907518028
One-electron energy = -76.498616157645
Two-electron energy = 25.094407701809
Nuclear repulsion energy = 11.974300937808
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.090909 0.247348 -1.221685 -0.022197 -0.011092 0.107104
2 H -0.194392 -2.629412 -0.041419 0.003421 0.003700 -0.001969
3 H 1.995598 0.210164 -0.508602 -0.000738 -0.013678 -0.031469
4 H -1.161827 -1.688907 0.314820 0.021415 0.011473 -0.035194
5 H -1.231933 1.771395 -0.794300 -0.001901 0.009597 -0.038472
string: finished bead 14 energy= -39.429908
string: running bead 15
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 53.9s
Starting SCF solution at 53.9s
Final RHF results
------------------
Total SCF energy = -39.415389311229
One-electron energy = -77.081401898977
Two-electron energy = 25.460107861468
Nuclear repulsion energy = 12.205904726280
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.072154 0.169362 -1.082368 -0.012318 0.001293 0.073992
2 H -0.201014 -2.664152 -0.337010 0.022170 -0.042695 0.018862
3 H 1.995616 0.210116 -0.508420 -0.004136 -0.005096 -0.032154
4 H -1.122877 -1.594428 0.340293 -0.004248 0.012171 -0.042792
5 H -1.243327 1.766283 -0.804070 -0.001468 0.034326 -0.017909
string: finished bead 15 energy= -39.415389
string: running bead 16
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 54.0s
Starting SCF solution at 54.0s
Final RHF results
------------------
Total SCF energy = -39.428386970168
One-electron energy = -77.608695026885
Two-electron energy = 25.719665071479
Nuclear repulsion energy = 12.460642985238
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.025689 0.068387 -0.940751 0.000315 0.070602 -0.005699
2 H -0.174735 -2.681498 -0.615580 0.006695 -0.066418 0.075323
3 H 1.995414 0.210240 -0.508235 0.006120 -0.001431 -0.024150
4 H -1.098763 -1.526466 0.357826 -0.014608 -0.044466 -0.064593
5 H -1.227387 1.738254 -0.836516 0.001478 0.041712 0.019120
string: finished bead 16 energy= -39.428387
string: running bead 17
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 54.2s
Starting SCF solution at 54.2s
Final RHF results
------------------
Total SCF energy = -39.483707948714
One-electron energy = -77.947767042006
Two-electron energy = 25.809459770954
Nuclear repulsion energy = 12.654599322338
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.013161 -0.033349 -0.844810 0.013533 0.117959 -0.036515
2 H -0.107181 -2.639041 -0.963590 -0.007720 -0.087331 0.108127
3 H 1.994644 0.210476 -0.508455 0.016128 -0.001229 -0.023438
4 H -1.085182 -1.484736 0.371613 -0.014213 -0.077437 -0.089630
5 H -1.212596 1.718413 -0.855528 -0.007728 0.048039 0.041456
string: finished bead 17 energy= -39.483708
string: running bead 18
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 54.3s
Starting SCF solution at 54.3s
Final RHF results
------------------
Total SCF energy = -39.557212181316
One-electron energy = -78.296731689497
Two-electron energy = 25.886479725205
Nuclear repulsion energy = 12.853039782975
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.045013 -0.113029 -0.802239 0.001858 0.113251 -0.019334
2 H -0.062877 -2.460994 -1.357120 -0.008236 -0.100905 0.100522
3 H 1.994330 0.211087 -0.508146 0.027360 0.002652 -0.024371
4 H -1.084777 -1.480168 0.377848 -0.008664 -0.067564 -0.100598
5 H -1.182982 1.705982 -0.874283 -0.012319 0.052566 0.043782
string: finished bead 18 energy= -39.557212
string: running bead 19
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 54.4s
Starting SCF solution at 54.4s
Final RHF results
------------------
Total SCF energy = -39.621703801590
One-electron energy = -78.635212094727
Two-electron energy = 25.973188793214
Nuclear repulsion energy = 13.040319499923
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.048826 -0.138403 -0.781609 0.001975 0.091634 0.001849
2 H -0.046934 -2.191839 -1.694178 -0.005225 -0.090737 0.077460
3 H 1.994271 0.211443 -0.508057 0.026911 0.003896 -0.025578
4 H -1.089522 -1.487791 0.390544 -0.010527 -0.055756 -0.086633
5 H -1.139636 1.698469 -0.961847 -0.013134 0.050962 0.032901
string: finished bead 19 energy= -39.621704
string: running bead 20
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 54.5s
Starting SCF solution at 54.5s
Final RHF results
------------------
Total SCF energy = -39.661131062468
One-electron energy = -78.952768434290
Two-electron energy = 26.075020289568
Nuclear repulsion energy = 13.216617082253
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.052592 -0.123762 -0.757844 -0.002553 0.082818 0.016636
2 H -0.029417 -1.944379 -1.877929 -0.004198 -0.064316 0.064146
3 H 1.994054 0.211467 -0.508249 0.025799 0.000130 -0.027141
4 H -1.089371 -1.497386 0.412733 -0.011147 -0.055714 -0.067527
5 H -1.103558 1.652559 -1.170901 -0.007901 0.037081 0.013885
string: finished bead 20 energy= -39.661131
string: running bead 21
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 54.7s
Starting SCF solution at 54.7s
Final RHF results
------------------
Total SCF energy = -39.685103324312
One-electron energy = -79.371493317153
Two-electron energy = 26.233760314673
Nuclear repulsion energy = 13.452629678168
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.064736 -0.084269 -0.709297 -0.005632 0.063812 0.029361
2 H -0.058000 -1.610773 -2.058876 -0.003888 -0.026056 0.059486
3 H 1.984395 0.196351 -0.505618 0.021355 -0.005367 -0.029678
4 H -1.085664 -1.499317 0.414947 -0.009625 -0.047732 -0.055026
5 H -1.092244 1.614641 -1.277598 -0.002210 0.015342 -0.004143
string: finished bead 21 energy= -39.685103
string: running bead 22
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 54.8s
Starting SCF solution at 54.8s
Final RHF results
------------------
Total SCF energy = -39.705410410876
One-electron energy = -79.453233704871
Two-electron energy = 26.250327183008
Nuclear repulsion energy = 13.497496110987
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.068298 -0.084835 -0.707386 -0.002765 0.042716 0.043150
2 H -0.061623 -1.272719 -2.340570 -0.001575 -0.003494 0.033682
3 H 1.970916 0.120765 -0.430967 0.016923 -0.011012 -0.024672
4 H -1.068226 -1.497036 0.422692 -0.006956 -0.033068 -0.030928
5 H -1.093295 1.614343 -1.278894 -0.005628 0.004858 -0.021231
string: finished bead 22 energy= -39.705410
string: running bead 23
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 54.9s
Starting SCF solution at 54.9s
Final RHF results
------------------
Total SCF energy = -39.721826430635
One-electron energy = -79.397641322830
Two-electron energy = 26.208312333980
Nuclear repulsion energy = 13.467502558215
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.071785 -0.132703 -0.791649 -0.006092 0.011562 0.028622
2 H -0.097868 -1.233304 -2.504944 -0.000177 0.004120 0.009235
3 H 1.940239 0.136591 -0.388404 0.015219 -0.007728 -0.009383
4 H -1.014124 -1.334464 0.572303 -0.000915 -0.013462 -0.010541
5 H -1.089058 1.605076 -1.272748 -0.008036 0.005508 -0.017933
string: finished bead 23 energy= -39.721826
string: running bead 24
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 55.1s
Starting SCF solution at 55.1s
Final RHF results
------------------
Total SCF energy = -39.726648402173
One-electron energy = -79.468050681650
Two-electron energy = 26.232686775642
Nuclear repulsion energy = 13.508715503836
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.058734 -0.199920 -0.913734 0.001807 -0.001586 -0.014976
2 H -0.104265 -1.303774 -2.625507 -0.000939 0.000858 0.004282
3 H 1.876516 0.166004 -0.338266 0.001403 -0.000059 0.004296
4 H -0.981437 -1.243492 0.597514 -0.000535 -0.000700 0.003955
5 H -1.047062 1.577344 -1.173966 -0.001736 0.001487 0.002443
string: finished bead 24 energy= -39.726648
string: gmax,grms,xrms,xmax= 0.128719934149820 3.497066390432876E-002
1.612700887940136E-002 0.173803335842596
@zts 16 0.016127 0.173803 -39.7268633 -39.4490431 -39.7266484 -39.4153893 -39.5734738 55.2
string: Path Energy # 16
string: 1 -39.7268633131121
string: 2 -39.7205474918489
string: 3 -39.7001391690228
string: 4 -39.6660578916042
string: 5 -39.6259951852451
string: 6 -39.5792910276116
string: 7 -39.5250085002173
string: 8 -39.4816087893143
string: 9 -39.4649711574562
string: 10 -39.4637534615097
string: 11 -39.4639482148827
string: 12 -39.4597155203371
string: 13 -39.4490430776129
string: 14 -39.4299075180276
string: 15 -39.4153893112292
string: 16 -39.4283869701679
string: 17 -39.4837079487144
string: 18 -39.5572121813162
string: 19 -39.6217038015898
string: 20 -39.6611310624680
string: 21 -39.6851033243121
string: 22 -39.7054104108761
string: 23 -39.7218264306347
string: 24 -39.7266484021726
string: iteration # 17
string: Damped Verlet step, stepsize= 0.200000000000000
string: running bead 1
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 55.3s
Starting SCF solution at 55.3s
Final RHF results
------------------
Total SCF energy = -39.726863313136
One-electron energy = -79.498447559190
Two-electron energy = 26.245376609561
Nuclear repulsion energy = 13.526207636493
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000
2 H 0.000000 -0.000000 2.045971 0.000000 -0.000000 -0.000298
3 H 1.928960 -0.000000 -0.681991 -0.000281 -0.000000 0.000099
4 H -0.964481 -1.670529 -0.681990 0.000140 0.000243 0.000099
5 H -0.964481 1.670529 -0.681990 0.000140 -0.000243 0.000099
string: finished bead 1 energy= -39.726863
string: running bead 2
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 55.4s
Starting SCF solution at 55.4s
Final RHF results
------------------
Total SCF energy = -39.720658841769
One-electron energy = -79.591608121547
Two-electron energy = 26.291952058654
Nuclear repulsion energy = 13.578997221124
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000016 -0.000514 -0.139150 -0.000006 0.000008 -0.022309
2 H 0.000039 -0.002735 1.865303 -0.000013 -0.000398 -0.027089
3 H 1.992727 -0.000223 -0.624960 0.007778 0.000123 0.016454
4 H -0.996762 -1.726545 -0.621963 -0.003873 -0.006587 0.016785
5 H -0.996135 1.725009 -0.627339 -0.003886 0.006855 0.016158
string: finished bead 2 energy= -39.720659
string: running bead 3
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 55.5s
Starting SCF solution at 55.5s
Final RHF results
------------------
Total SCF energy = -39.700626623816
One-electron energy = -79.780735503214
Two-electron energy = 26.393963071819
Nuclear repulsion energy = 13.686145807580
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.000201 -0.006967 -0.327586 -0.000044 0.001000 -0.050234
2 H 0.002505 -0.042605 1.641300 -0.000154 -0.004733 -0.054776
3 H 2.030736 -0.000041 -0.590644 0.007491 0.001302 0.034946
4 H -1.019752 -1.765073 -0.564228 -0.003690 -0.005115 0.038668
5 H -1.012097 1.751766 -0.608151 -0.003602 0.007546 0.031397
string: finished bead 3 energy= -39.700627
string: running bead 4
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 55.5s
Starting SCF solution at 55.5s
Final RHF results
------------------
Total SCF energy = -39.667171203479
One-electron energy = -79.946586576356
Two-electron energy = 26.497714781908
Nuclear repulsion energy = 13.781700590969
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.001570 -0.017724 -0.545951 0.000558 0.006336 -0.088025
2 H 0.003536 -0.225266 1.415145 -0.000526 -0.019125 -0.066993
3 H 2.034369 0.029743 -0.574399 -0.001465 0.004146 0.051764
4 H -1.037879 -1.771049 -0.538139 0.000884 0.005813 0.067224
5 H -1.011794 1.751648 -0.608271 0.000549 0.002829 0.036030
string: finished bead 4 energy= -39.667171
string: running bead 5
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 55.6s
Starting SCF solution at 55.6s
Final RHF results
------------------
Total SCF energy = -39.627643577027
One-electron energy = -79.913195108631
Two-electron energy = 26.516807139265
Nuclear repulsion energy = 13.768744392340
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.006606 -0.013540 -0.687199 0.002955 0.017037 -0.115167
2 H 0.023237 -0.465305 1.277553 -0.002536 -0.042602 -0.066653
3 H 2.016672 0.094241 -0.546448 -0.010045 0.008049 0.061209
4 H -1.069313 -1.746154 -0.462898 0.005890 0.016622 0.093879
5 H -1.011636 1.751362 -0.608314 0.003736 0.000894 0.026732
string: finished bead 5 energy= -39.627644
string: running bead 6
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 55.7s
Starting SCF solution at 55.7s
Final RHF results
------------------
Total SCF energy = -39.581511179235
One-electron energy = -79.574019045271
Two-electron energy = 26.405090867379
Nuclear repulsion energy = 13.587416998658
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.002705 0.002006 -0.805232 0.010782 0.039894 -0.130305
2 H 0.045938 -0.772577 1.178102 -0.006809 -0.067032 -0.053803
3 H 2.006719 0.154908 -0.523180 -0.015804 0.009767 0.061302
4 H -1.101795 -1.722855 -0.409187 0.007487 0.016797 0.112053
5 H -1.011337 1.750794 -0.608530 0.004343 0.000575 0.010753
string: finished bead 6 energy= -39.581511
string: running bead 7
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 55.8s
Starting SCF solution at 55.8s
Final RHF results
------------------
Total SCF energy = -39.527665866731
One-electron energy = -78.906701098547
Two-electron energy = 26.144223099099
Nuclear repulsion energy = 13.234812132718
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.023169 0.037333 -0.967833 0.018014 0.057730 -0.114036
2 H 0.053251 -1.082441 1.090369 -0.007093 -0.073177 -0.033512
3 H 2.000793 0.195424 -0.513605 -0.017233 0.008617 0.048323
4 H -1.121924 -1.703028 -0.375194 0.002650 0.008123 0.103518
5 H -1.010937 1.750107 -0.609019 0.003661 -0.001294 -0.004294
string: finished bead 7 energy= -39.527666
string: running bead 8
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 55.9s
Starting SCF solution at 55.9s
Final RHF results
------------------
Total SCF energy = -39.483479746439
One-electron energy = -78.078955937982
Two-electron energy = 25.783094551282
Nuclear repulsion energy = 12.812381640261
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.048946 0.089362 -1.161217 0.013843 0.041788 -0.047685
2 H 0.026119 -1.400364 0.976793 0.004570 -0.048957 -0.021413
3 H 1.990148 0.210377 -0.509783 -0.013209 0.004173 0.025380
4 H -1.123814 -1.703731 -0.358468 -0.006551 0.004096 0.059888
5 H -1.010316 1.750095 -0.609158 0.001348 -0.001100 -0.016171
string: finished bead 8 energy= -39.483480
string: running bead 9
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 56.1s
Starting SCF solution at 56.1s
Final RHF results
------------------
Total SCF energy = -39.465792704478
One-electron energy = -77.091896188583
Two-electron energy = 25.316973129738
Nuclear repulsion energy = 12.309130354367
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.078959 0.132489 -1.340508 0.000760 0.005701 0.003874
2 H -0.002541 -1.693018 0.902038 0.022443 -0.021144 -0.005853
3 H 1.990413 0.210957 -0.509151 -0.002386 -0.001637 0.010288
4 H -1.141582 -1.725726 -0.278325 -0.015298 0.012523 0.008693
5 H -1.010576 1.750186 -0.609194 -0.005519 0.004557 -0.017001
string: finished bead 9 energy= -39.465793
string: running bead 10
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 56.2s
Starting SCF solution at 56.2s
Final RHF results
------------------
Total SCF energy = -39.464343647347
One-electron energy = -76.359964205505
Two-electron energy = 24.948176605041
Nuclear repulsion energy = 11.947443953117
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.111362 0.210308 -1.425853 -0.006176 -0.005877 0.031474
2 H -0.049127 -1.995926 0.835563 0.022853 -0.010197 -0.005987
3 H 1.990846 0.210892 -0.508968 -0.000542 -0.009436 0.001258
4 H -1.142253 -1.760541 -0.170952 -0.007915 0.022054 -0.007733
5 H -1.025305 1.773038 -0.620245 -0.008220 0.003456 -0.019013
string: finished bead 10 energy= -39.464344
string: running bead 11
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 56.3s
Starting SCF solution at 56.3s
Final RHF results
------------------
Total SCF energy = -39.464693338852
One-electron energy = -75.801357092309
Two-electron energy = 24.668976062219
Nuclear repulsion energy = 11.667687691239
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.134702 0.253080 -1.453923 -0.002997 -0.011572 0.043718
2 H -0.065500 -2.325764 0.761803 0.016983 -0.006504 -0.009115
3 H 1.990836 0.210821 -0.508996 -0.002948 -0.013065 -0.005757
4 H -1.143642 -1.793107 -0.021565 0.000398 0.025454 -0.009800
5 H -1.036752 1.798011 -0.629315 -0.011435 0.005687 -0.019045
string: finished bead 11 energy= -39.464693
string: running bead 12
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 56.4s
Starting SCF solution at 56.4s
Final RHF results
------------------
Total SCF energy = -39.461357301571
One-electron energy = -75.724484003144
Two-electron energy = 24.628806411454
Nuclear repulsion energy = 11.634320290120
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.136959 0.258028 -1.453537 -0.005691 -0.006407 0.059249
2 H -0.018834 -2.348884 0.623567 -0.007559 0.011409 -0.019184
3 H 1.991169 0.208787 -0.508406 -0.000249 -0.018318 -0.010663
4 H -1.185295 -1.751500 0.278157 0.026425 0.009612 -0.005671
5 H -1.102452 1.780597 -0.704458 -0.012926 0.003704 -0.023731
string: finished bead 12 energy= -39.461357
string: running bead 13
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 56.5s
Starting SCF solution at 56.6s
Final RHF results
------------------
Total SCF energy = -39.451231857124
One-electron energy = -75.981337575229
Two-electron energy = 24.775908649252
Nuclear repulsion energy = 11.754197068853
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.138423 0.270347 -1.402515 -0.009097 -0.009890 0.082682
2 H -0.072524 -2.486858 0.235599 -0.013228 0.020485 -0.010736
3 H 1.993879 0.208551 -0.508119 -0.001318 -0.019019 -0.021299
4 H -1.187345 -1.742559 0.297108 0.034909 0.002023 -0.019710
5 H -1.165051 1.772396 -0.756119 -0.011266 0.006401 -0.030937
string: finished bead 13 energy= -39.451232
string: running bead 14
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 56.7s
Starting SCF solution at 56.7s
Final RHF results
------------------
Total SCF energy = -39.433606266110
One-electron energy = -76.418531101575
Two-electron energy = 25.041318567636
Nuclear repulsion energy = 11.943606267829
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.107621 0.251575 -1.245259 -0.020445 -0.008577 0.106367
2 H -0.185353 -2.619373 0.004512 0.000021 0.008273 -0.002953
3 H 2.004035 0.207447 -0.507409 -0.001890 -0.014683 -0.031086
4 H -1.162650 -1.696789 0.324736 0.024090 0.008774 -0.033459
5 H -1.210402 1.767418 -0.788488 -0.001776 0.006214 -0.038868
string: finished bead 14 energy= -39.433606
string: running bead 15
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 56.8s
Starting SCF solution at 56.8s
Final RHF results
------------------
Total SCF energy = -39.419654432245
One-electron energy = -76.941511358264
Two-electron energy = 25.375768944757
Nuclear repulsion energy = 12.146087981262
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.089096 0.177735 -1.114115 -0.010841 -0.003751 0.083859
2 H -0.202713 -2.649811 -0.282676 0.022304 -0.036208 0.011811
3 H 2.004655 0.207034 -0.507573 -0.005471 -0.006914 -0.033572
4 H -1.121039 -1.607936 0.374549 -0.002966 0.015662 -0.039103
5 H -1.228084 1.767661 -0.797932 -0.003026 0.031211 -0.022996
string: finished bead 15 energy= -39.419654
string: running bead 16
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 56.9s
Starting SCF solution at 56.9s
Final RHF results
------------------
Total SCF energy = -39.425183730425
One-electron energy = -77.485578280534
Two-electron energy = 25.663501725162
Nuclear repulsion energy = 12.396892824947
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.043864 0.089660 -0.968408 -0.002037 0.061369 0.006021
2 H -0.181366 -2.674268 -0.564504 0.011756 -0.065185 0.062901
3 H 2.004513 0.207011 -0.507500 0.003530 -0.002259 -0.024858
4 H -1.083408 -1.540204 0.391991 -0.015830 -0.033945 -0.055446
5 H -1.218670 1.744055 -0.819039 0.002581 0.040020 0.011383
string: finished bead 16 energy= -39.425184
string: running bead 17
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 57.1s
Starting SCF solution at 57.1s
Final RHF results
------------------
Total SCF energy = -39.473707018344
One-electron energy = -77.857096625871
Two-electron energy = 25.780408839783
Nuclear repulsion energy = 12.602980767744
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.003393 -0.009162 -0.861367 0.013748 0.120317 -0.040403
2 H -0.119414 -2.645501 -0.897688 -0.004649 -0.085056 0.104002
3 H 2.004208 0.207166 -0.507387 0.013322 -0.002359 -0.022003
4 H -1.060061 -1.496197 0.405956 -0.017988 -0.077912 -0.079429
5 H -1.204502 1.722000 -0.835834 -0.004432 0.045010 0.037833
string: finished bead 17 energy= -39.473707
string: running bead 18
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 57.2s
Starting SCF solution at 57.2s
Final RHF results
------------------
Total SCF energy = -39.545309972125
One-electron energy = -78.235793498324
Two-electron energy = 25.871510893655
Nuclear repulsion energy = 12.818972632545
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.031534 -0.095703 -0.797288 0.004708 0.124344 -0.027008
2 H -0.065737 -2.500501 -1.272331 -0.007438 -0.100726 0.103298
3 H 2.001691 0.207885 -0.507498 0.023833 0.000559 -0.023303
4 H -1.051968 -1.484548 0.412736 -0.011178 -0.073465 -0.096351
5 H -1.182526 1.700820 -0.855708 -0.009925 0.049288 0.043365
string: finished bead 18 energy= -39.545310
string: running bead 19
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 57.3s
Starting SCF solution at 57.3s
Final RHF results
------------------
Total SCF energy = -39.612798080052
One-electron energy = -78.595534331049
Two-electron energy = 25.964429312409
Nuclear repulsion energy = 13.018306938588
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.041996 -0.137169 -0.779617 -0.000651 0.100078 -0.005201
2 H -0.047643 -2.246370 -1.626310 -0.004580 -0.094204 0.081710
3 H 2.001682 0.208179 -0.507372 0.026929 0.003234 -0.024018
4 H -1.054198 -1.488425 0.419135 -0.010307 -0.058460 -0.088093
5 H -1.141322 1.691250 -0.922860 -0.011391 0.049352 0.035601
string: finished bead 19 energy= -39.612798
string: running bead 20
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 57.4s
Starting SCF solution at 57.4s
Final RHF results
------------------
Total SCF energy = -39.658435080950
One-electron energy = -78.929125639054
Two-electron energy = 26.067225013923
Nuclear repulsion energy = 13.203465544182
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.036323 -0.140660 -0.764131 0.001572 0.082370 0.010094
2 H -0.024080 -1.994280 -1.850865 -0.003466 -0.068201 0.065513
3 H 2.001475 0.208585 -0.507292 0.023214 0.000907 -0.025823
4 H -1.059991 -1.496208 0.434005 -0.012166 -0.054543 -0.068363
5 H -1.105371 1.647355 -1.107779 -0.009154 0.039467 0.018580
string: finished bead 20 energy= -39.658435
string: running bead 21
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 57.5s
Starting SCF solution at 57.5s
Final RHF results
------------------
Total SCF energy = -39.685971755921
One-electron energy = -79.368414259722
Two-electron energy = 26.231100288239
Nuclear repulsion energy = 13.451342215562
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.038951 -0.107945 -0.725767 -0.001233 0.066372 0.019288
2 H -0.033286 -1.672532 -2.039468 -0.002864 -0.029796 0.060238
3 H 1.996159 0.202993 -0.507058 0.017610 -0.003864 -0.028572
4 H -1.055856 -1.499773 0.438637 -0.012261 -0.048413 -0.052968
5 H -1.078205 1.600327 -1.228513 -0.001252 0.015701 0.002014
string: finished bead 21 energy= -39.685972
string: running bead 22
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 57.7s
Starting SCF solution at 57.7s
Final RHF results
------------------
Total SCF energy = -39.705967712133
One-electron energy = -79.519779848079
Two-electron energy = 26.277468688476
Nuclear repulsion energy = 13.536343447470
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.048903 -0.100790 -0.718181 -0.000847 0.047013 0.030996
2 H -0.063113 -1.331880 -2.307993 -0.000416 -0.004136 0.039931
3 H 1.983857 0.131992 -0.468941 0.013393 -0.009647 -0.025228
4 H -1.034944 -1.499052 0.449818 -0.009721 -0.034826 -0.030756
5 H -1.081045 1.593132 -1.240175 -0.002409 0.001597 -0.014944
string: finished bead 22 energy= -39.705968
string: running bead 23
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 57.8s
Starting SCF solution at 57.8s
Final RHF results
------------------
Total SCF energy = -39.721983713286
One-electron energy = -79.467628135557
Two-electron energy = 26.237960879447
Nuclear repulsion energy = 13.507683542824
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.054148 -0.139638 -0.800218 -0.010798 0.018546 0.023673
2 H -0.108424 -1.256301 -2.496496 0.000842 0.003274 0.012597
3 H 1.966134 0.136425 -0.444230 0.015246 -0.007456 -0.010195
4 H -0.959882 -1.349382 0.579225 -0.001266 -0.013573 -0.012013
5 H -1.078473 1.583863 -1.236592 -0.004024 -0.000792 -0.014063
string: finished bead 23 energy= -39.721984
string: running bead 24
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 57.9s
Starting SCF solution at 57.9s
Final RHF results
------------------
Total SCF energy = -39.726688298602
One-electron energy = -79.560120824435
Two-electron energy = 26.271728421418
Nuclear repulsion energy = 13.561704104415
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.049404 -0.203132 -0.898396 -0.002305 0.008789 -0.002341
2 H -0.120821 -1.308220 -2.623919 -0.001348 -0.001814 -0.001537
3 H 1.887959 0.177804 -0.375201 -0.002480 -0.000397 0.002242
4 H -0.933693 -1.251541 0.615066 0.001861 0.001798 -0.000854
5 H -1.039938 1.546763 -1.156297 0.004272 -0.008377 0.002489
string: finished bead 24 energy= -39.726688
string: gmax,grms,xrms,xmax= 0.130305313487082 3.485992392029777E-002
2.151042721760754E-002 0.225348332479203
@zts 17 0.021510 0.225348 -39.7268633 -39.4512319 -39.7266883 -39.4196544 -39.5730144 58.0
string: Path Energy # 17
string: 1 -39.7268633131362
string: 2 -39.7206588417692
string: 3 -39.7006266238157
string: 4 -39.6671712034789
string: 5 -39.6276435770268
string: 6 -39.5815111792345
string: 7 -39.5276658667307
string: 8 -39.4834797464394
string: 9 -39.4657927044781
string: 10 -39.4643436473470
string: 11 -39.4646933388517
string: 12 -39.4613573015706
string: 13 -39.4512318571236
string: 14 -39.4336062661100
string: 15 -39.4196544322453
string: 16 -39.4251837304249
string: 17 -39.4737070183442
string: 18 -39.5453099721247
string: 19 -39.6127980800522
string: 20 -39.6584350809496
string: 21 -39.6859717559206
string: 22 -39.7059677121335
string: 23 -39.7219837132865
string: 24 -39.7266882986019
string: iteration # 18
string: Damped Verlet step, stepsize= 0.200000000000000
string: running bead 1
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 58.0s
Starting SCF solution at 58.0s
Final RHF results
------------------
Total SCF energy = -39.726863313192
One-electron energy = -79.498447141967
Two-electron energy = 26.245376449381
Nuclear repulsion energy = 13.526207379393
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
2 H 0.000000 -0.000000 2.045971 0.000000 0.000000 -0.000298
3 H 1.928960 -0.000000 -0.681991 -0.000281 0.000000 0.000099
4 H -0.964481 -1.670529 -0.681990 0.000140 0.000243 0.000099
5 H -0.964481 1.670529 -0.681990 0.000140 -0.000243 0.000099
string: finished bead 1 energy= -39.726863
string: running bead 2
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 58.1s
Starting SCF solution at 58.1s
Final RHF results
------------------
Total SCF energy = -39.720843637257
One-electron energy = -79.593105167899
Two-electron energy = 26.292388395496
Nuclear repulsion energy = 13.579873135146
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000015 -0.000511 -0.137340 -0.000007 0.000016 -0.022182
2 H 0.000052 -0.002706 1.867798 -0.000013 -0.000403 -0.026625
3 H 1.991554 -0.000221 -0.626008 0.007514 0.000126 0.016257
4 H -0.996196 -1.725551 -0.622916 -0.003744 -0.006360 0.016590
5 H -0.995535 1.723970 -0.628435 -0.003749 0.006621 0.015959
string: finished bead 2 energy= -39.720844
string: running bead 3
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 58.2s
Starting SCF solution at 58.2s
Final RHF results
------------------
Total SCF energy = -39.701433694961
One-electron energy = -79.779227608553
Two-electron energy = 26.392481939243
Nuclear repulsion energy = 13.685311974349
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000188 -0.006887 -0.322129 -0.000191 0.000837 -0.049806
2 H 0.002261 -0.041339 1.648064 -0.000135 -0.004619 -0.053746
3 H 2.029129 -0.000043 -0.591808 0.007361 0.001292 0.034457
4 H -1.019250 -1.763698 -0.565780 -0.003539 -0.004878 0.038102
5 H -1.011686 1.750718 -0.609161 -0.003495 0.007368 0.030994
string: finished bead 3 energy= -39.701434
string: running bead 4
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 58.3s
Starting SCF solution at 58.3s
Final RHF results
------------------
Total SCF energy = -39.668914855413
One-electron energy = -79.939534542464
Two-electron energy = 26.493120668272
Nuclear repulsion energy = 13.777499018780
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.001353 -0.018064 -0.536080 -0.000261 0.006273 -0.086705
2 H 0.004884 -0.219970 1.425417 -0.000355 -0.018641 -0.066354
3 H 2.035895 0.028099 -0.574281 -0.000518 0.004094 0.051201
4 H -1.037397 -1.771390 -0.539122 0.000662 0.005459 0.066116
5 H -1.011600 1.750672 -0.608874 0.000473 0.002816 0.035742
string: finished bead 4 energy= -39.668915
string: running bead 5
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 58.4s
Starting SCF solution at 58.4s
Final RHF results
------------------
Total SCF energy = -39.630259644577
One-electron energy = -79.906375581887
Two-electron energy = 26.512022486526
Nuclear repulsion energy = 13.764093450785
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.006306 -0.015155 -0.678347 0.001341 0.016265 -0.114517
2 H 0.027030 -0.454390 1.287204 -0.002043 -0.041530 -0.066013
3 H 2.020605 0.090048 -0.547579 -0.008324 0.007990 0.061095
4 H -1.068438 -1.748347 -0.465897 0.005553 0.016112 0.092428
5 H -1.011449 1.750782 -0.608905 0.003473 0.001163 0.027007
string: finished bead 5 energy= -39.630260
string: running bead 6
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 58.5s
Starting SCF solution at 58.5s
Final RHF results
------------------
Total SCF energy = -39.585082553323
One-electron energy = -79.574108049102
Two-electron energy = 26.403134164402
Nuclear repulsion energy = 13.585891331377
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.002462 0.000199 -0.796323 0.008960 0.039122 -0.131928
2 H 0.049412 -0.752216 1.190879 -0.006127 -0.066041 -0.052434
3 H 2.011362 0.150502 -0.523782 -0.013877 0.009804 0.061798
4 H -1.100971 -1.724843 -0.410025 0.006930 0.016410 0.110881
5 H -1.011349 1.750739 -0.608854 0.004114 0.000705 0.011682
string: finished bead 6 energy= -39.585083
string: running bead 7
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 58.6s
Starting SCF solution at 58.6s
Final RHF results
------------------
Total SCF energy = -39.531918383576
One-electron energy = -78.931433643811
Two-electron energy = 26.153520249240
Nuclear repulsion energy = 13.245995010995
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.022586 0.033474 -0.955514 0.017352 0.057719 -0.118955
2 H 0.054732 -1.057037 1.104400 -0.007104 -0.073791 -0.032652
3 H 2.005147 0.191607 -0.513694 -0.015963 0.008827 0.049785
4 H -1.121329 -1.705582 -0.376271 0.002396 0.008046 0.104752
5 H -1.010937 1.750309 -0.608824 0.003319 -0.000801 -0.002929
string: finished bead 7 energy= -39.531918
string: running bead 8
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 58.7s
Starting SCF solution at 58.7s
Final RHF results
------------------
Total SCF energy = -39.486651141382
One-electron energy = -78.148091499124
Two-electron energy = 25.814541617847
Nuclear repulsion energy = 12.846898739895
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.048133 0.083952 -1.142250 0.014881 0.044723 -0.054701
2 H 0.025241 -1.372911 0.991021 0.002898 -0.051975 -0.022207
3 H 1.993791 0.206660 -0.509268 -0.013368 0.004547 0.027305
4 H -1.121185 -1.705361 -0.361395 -0.005782 0.003625 0.064826
5 H -1.009793 1.750491 -0.609163 0.001372 -0.000920 -0.015222
string: finished bead 8 energy= -39.486651
string: running bead 9
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 58.8s
Starting SCF solution at 58.8s
Final RHF results
------------------
Total SCF energy = -39.467074171765
One-electron energy = -77.160921269874
Two-electron energy = 25.350673057581
Nuclear repulsion energy = 12.343174040529
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.074680 0.126854 -1.329021 0.001491 0.008636 -0.001955
2 H -0.005306 -1.647506 0.922608 0.021330 -0.022792 -0.005489
3 H 1.991046 0.215040 -0.508945 -0.002115 -0.000674 0.011819
4 H -1.140039 -1.723710 -0.284585 -0.015751 0.010606 0.011926
5 H -1.009612 1.750464 -0.609283 -0.004955 0.004224 -0.016300
string: finished bead 9 energy= -39.467074
string: running bead 10
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 59.0s
Starting SCF solution at 59.0s
Final RHF results
------------------
Total SCF energy = -39.464958406682
One-electron energy = -76.429894547397
Two-electron energy = 24.981777583283
Nuclear repulsion energy = 11.983158557431
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.107967 0.207819 -1.419284 -0.006616 -0.002161 0.029308
2 H -0.048431 -1.932160 0.863342 0.023085 -0.010113 -0.005356
3 H 1.991274 0.214994 -0.508757 -0.000372 -0.009117 0.002189
4 H -1.141319 -1.758259 -0.168861 -0.009178 0.020061 -0.006829
5 H -1.023517 1.768620 -0.619217 -0.006918 0.001331 -0.019311
string: finished bead 10 energy= -39.464958
string: running bead 11
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 59.1s
Starting SCF solution at 59.1s
Final RHF results
------------------
Total SCF energy = -39.465489106732
One-electron energy = -75.862173191900
Two-electron energy = 24.696606008404
Nuclear repulsion energy = 11.700078076765
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.138844 0.250080 -1.453051 -0.001800 -0.008754 0.042567
2 H -0.066820 -2.266794 0.801110 0.018376 -0.007111 -0.007421
3 H 1.991101 0.214918 -0.508796 -0.004857 -0.012520 -0.005844
4 H -1.145664 -1.790600 -0.030726 -0.001777 0.024874 -0.010228
5 H -1.027503 1.789122 -0.625964 -0.009942 0.003511 -0.019074
string: finished bead 11 energy= -39.465489
string: running bead 12
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 59.2s
Starting SCF solution at 59.2s
Final RHF results
------------------
Total SCF energy = -39.463037319140
One-electron energy = -75.684215826998
Two-electron energy = 24.609172442846
Nuclear repulsion energy = 11.612006065011
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.144063 0.261645 -1.455382 -0.003024 -0.003643 0.057499
2 H -0.021444 -2.344485 0.692517 0.001351 0.005523 -0.016376
3 H 1.991035 0.214552 -0.508546 -0.003174 -0.017783 -0.011155
4 H -1.186698 -1.751171 0.266441 0.016628 0.014243 -0.006562
5 H -1.086158 1.783250 -0.701077 -0.011781 0.001659 -0.023405
string: finished bead 12 energy= -39.463037
string: running bead 13
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 59.3s
Starting SCF solution at 59.3s
Final RHF results
------------------
Total SCF energy = -39.453870370122
One-electron energy = -75.909657727871
Two-electron energy = 24.736950686533
Nuclear repulsion energy = 11.718836671215
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.147473 0.274746 -1.418771 -0.007193 -0.006485 0.079551
2 H -0.058584 -2.475686 0.313166 -0.008171 0.016013 -0.012527
3 H 1.994131 0.213867 -0.508630 -0.003078 -0.019179 -0.020465
4 H -1.192020 -1.738437 0.298343 0.028985 0.005795 -0.016179
5 H -1.149272 1.772170 -0.758311 -0.010543 0.003856 -0.030380
string: finished bead 13 energy= -39.453870
string: running bead 14
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 59.4s
Starting SCF solution at 59.4s
Final RHF results
------------------
Total SCF energy = -39.438277157062
One-electron energy = -76.302795330657
Two-electron energy = 24.968121137905
Nuclear repulsion energy = 11.896397035689
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.122744 0.261604 -1.283570 -0.018277 -0.006186 0.104076
2 H -0.184089 -2.607475 0.055952 -0.004410 0.013387 -0.004230
3 H 2.006575 0.212623 -0.507887 -0.002899 -0.015590 -0.030252
4 H -1.171736 -1.702685 0.322152 0.027582 0.005468 -0.030911
5 H -1.191269 1.768165 -0.790731 -0.001996 0.002921 -0.038682
string: finished bead 14 energy= -39.438277
string: running bead 15
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 59.6s
Starting SCF solution at 59.6s
Final RHF results
------------------
Total SCF energy = -39.426099235868
One-electron energy = -76.750653942297
Two-electron energy = 25.258927340694
Nuclear repulsion energy = 12.065627365735
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.105751 0.200438 -1.169113 -0.011171 -0.006113 0.092528
2 H -0.208960 -2.626835 -0.237323 0.021726 -0.027674 0.004545
3 H 2.008914 0.211541 -0.507538 -0.005780 -0.009427 -0.034341
4 H -1.133688 -1.624888 0.392494 -0.001251 0.018301 -0.034600
5 H -1.212250 1.773140 -0.802957 -0.003523 0.024912 -0.028133
string: finished bead 15 energy= -39.426099
string: running bead 16
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 59.7s
Starting SCF solution at 59.7s
Final RHF results
------------------
Total SCF energy = -39.424089822952
One-electron energy = -77.303618061172
Two-electron energy = 25.572617760225
Nuclear repulsion energy = 12.306910477995
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.072660 0.121135 -1.025604 0.003741 0.043747 0.025647
2 H -0.198446 -2.648811 -0.519056 0.017335 -0.062846 0.045487
3 H 2.008765 0.211520 -0.507290 -0.003553 -0.003626 -0.028155
4 H -1.081108 -1.544498 0.417264 -0.016813 -0.018374 -0.044694
5 H -1.210036 1.764948 -0.807908 -0.000710 0.041099 0.001715
string: finished bead 16 energy= -39.424090
string: running bead 17
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 59.8s
Starting SCF solution at 59.8s
Final RHF results
------------------
Total SCF energy = -39.461285565041
One-electron energy = -77.744019905239
Two-electron energy = 25.742980650381
Nuclear repulsion energy = 12.539753689817
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.018544 0.031897 -0.891194 0.014628 0.115053 -0.039257
2 H -0.151274 -2.634889 -0.812305 -0.000759 -0.081568 0.096471
3 H 2.006531 0.211158 -0.507387 0.008578 -0.003279 -0.021254
4 H -1.047526 -1.488925 0.441506 -0.021068 -0.073664 -0.067960
5 H -1.192599 1.749675 -0.819507 -0.001380 0.043458 0.032001
string: finished bead 17 energy= -39.461286
string: running bead 18
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 60.0s
Starting SCF solution at 60.0s
Final RHF results
------------------
Total SCF energy = -39.528889030216
One-electron energy = -78.138640751291
Two-electron energy = 25.845635709991
Nuclear repulsion energy = 12.764116011084
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.023374 -0.050198 -0.804032 0.008734 0.134308 -0.038454
2 H -0.102305 -2.519226 -1.164461 -0.006857 -0.098495 0.106512
3 H 2.003988 0.210799 -0.507440 0.019898 -0.001737 -0.021253
4 H -1.029708 -1.463394 0.454143 -0.015164 -0.080628 -0.088936
5 H -1.175268 1.732481 -0.831497 -0.006611 0.046552 0.042131
string: finished bead 18 energy= -39.528889
string: running bead 19
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 60.1s
Starting SCF solution at 60.1s
Final RHF results
------------------
Total SCF energy = -39.599202915284
One-electron energy = -78.527769457385
Two-electron energy = 25.947689014402
Nuclear repulsion energy = 12.980877527698
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.041689 -0.097920 -0.768254 0.003319 0.113328 -0.012806
2 H -0.085915 -2.278719 -1.538849 -0.004906 -0.098832 0.086681
3 H 1.999202 0.211937 -0.506509 0.023273 0.001025 -0.022602
4 H -1.028718 -1.463136 0.455065 -0.011870 -0.063648 -0.088901
5 H -1.144583 1.726290 -0.863669 -0.009816 0.048126 0.037628
string: finished bead 19 energy= -39.599203
string: running bead 20
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 60.4s
Starting SCF solution at 60.4s
Final RHF results
------------------
Total SCF energy = -39.651893123205
One-electron energy = -78.891464125878
Two-electron energy = 26.056942195936
Nuclear repulsion energy = 13.182628806738
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.045671 -0.117417 -0.749830 -0.000396 0.079903 0.004864
2 H -0.072244 -2.001701 -1.808200 -0.002524 -0.072944 0.069395
3 H 1.999461 0.212493 -0.506821 0.023740 0.001683 -0.024074
4 H -1.035131 -1.470239 0.464415 -0.011375 -0.052513 -0.073534
5 H -1.107279 1.705103 -0.989569 -0.009444 0.043872 0.023349
string: finished bead 20 energy= -39.651893
string: running bead 21
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 60.5s
Starting SCF solution at 60.5s
Final RHF results
------------------
Total SCF energy = -39.684273580281
One-electron energy = -79.347597661721
Two-electron energy = 26.223052292897
Nuclear repulsion energy = 13.440271788543
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.027892 -0.108164 -0.728437 0.008552 0.055654 0.007680
2 H -0.055321 -1.701279 -1.999043 -0.001935 -0.030778 0.066634
3 H 1.995419 0.211514 -0.507785 0.012359 -0.002114 -0.027398
4 H -1.035534 -1.477352 0.472159 -0.014381 -0.048272 -0.053634
5 H -1.069058 1.648753 -1.134474 -0.004596 0.025510 0.006719
string: finished bead 21 energy= -39.684274
string: running bead 22
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 60.7s
Starting SCF solution at 60.7s
Final RHF results
------------------
Total SCF energy = -39.705325710373
One-electron energy = -79.608344253791
Two-electron energy = 26.314399930648
Nuclear repulsion energy = 13.588618612769
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.032341 -0.103202 -0.725929 0.007094 0.044484 0.011346
2 H -0.074472 -1.397122 -2.238146 -0.000329 -0.001989 0.053107
3 H 1.983308 0.165985 -0.486560 0.006706 -0.007522 -0.024934
4 H -1.012401 -1.477119 0.486894 -0.012920 -0.037675 -0.031513
5 H -1.069156 1.597822 -1.193705 -0.000551 0.002703 -0.008006
string: finished bead 22 energy= -39.705326
string: running bead 23
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 60.8s
Starting SCF solution at 60.9s
Final RHF results
------------------
Total SCF energy = -39.721468953710
One-electron energy = -79.553746126713
Two-electron energy = 26.275178424339
Nuclear repulsion energy = 13.557098748663
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.038015 -0.126184 -0.786337 -0.004076 0.022095 0.021726
2 H -0.115180 -1.275784 -2.452895 -0.000122 0.000512 0.018110
3 H 1.967228 0.150440 -0.443124 0.007565 -0.007904 -0.011045
4 H -0.925877 -1.358114 0.577683 -0.000258 -0.014525 -0.016983
5 H -1.069086 1.597513 -1.193596 -0.003109 -0.000178 -0.011807
string: finished bead 23 energy= -39.721469
string: running bead 24
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 61.0s
Starting SCF solution at 61.0s
Final RHF results
------------------
Total SCF energy = -39.726731726328
One-electron energy = -79.502918908027
Two-electron energy = 26.247335620150
Nuclear repulsion energy = 13.528851561550
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.022793 -0.207042 -0.872973 0.006307 0.008468 0.005942
2 H -0.124187 -1.299928 -2.616832 -0.000925 -0.003198 -0.005893
3 H 1.922714 0.175997 -0.416471 -0.005533 -0.000071 -0.001897
4 H -0.909449 -1.262803 0.645040 -0.002175 -0.000600 0.001120
5 H -1.015253 1.552816 -1.129278 0.002326 -0.004599 0.000728
string: finished bead 24 energy= -39.726732
string: gmax,grms,xrms,xmax= 0.134307539808741 3.476252179523532E-002
2.561230875631165E-002 0.276702022067992
@zts 18 0.025612 0.276702 -39.7268633 -39.4538704 -39.7267317 -39.4240898 -39.5722472 61.0
string: Path Energy # 18
string: 1 -39.7268633131923
string: 2 -39.7208436372566
string: 3 -39.7014336949613
string: 4 -39.6689148554127
string: 5 -39.6302596445765
string: 6 -39.5850825533232
string: 7 -39.5319183835759
string: 8 -39.4866511413816
string: 9 -39.4670741717648
string: 10 -39.4649584066820
string: 11 -39.4654891067322
string: 12 -39.4630373191404
string: 13 -39.4538703701220
string: 14 -39.4382771570619
string: 15 -39.4260992358679
string: 16 -39.4240898229516
string: 17 -39.4612855650406
string: 18 -39.5288890302162
string: 19 -39.5992029152837
string: 20 -39.6518931232046
string: 21 -39.6842735802810
string: 22 -39.7053257103735
string: 23 -39.7214689537102
string: 24 -39.7267317263278
string: iteration # 19
string: Damped Verlet step, stepsize= 0.200000000000000
string: running bead 1
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 61.1s
Starting SCF solution at 61.1s
Final RHF results
------------------
Total SCF energy = -39.726863313247
One-electron energy = -79.498446655219
Two-electron energy = 26.245376262521
Nuclear repulsion energy = 13.526207079451
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000
2 H 0.000000 -0.000000 2.045971 0.000000 -0.000000 -0.000298
3 H 1.928960 -0.000000 -0.681991 -0.000281 -0.000000 0.000099
4 H -0.964481 -1.670529 -0.681990 0.000140 0.000243 0.000099
5 H -0.964481 1.670529 -0.681990 0.000140 -0.000243 0.000099
string: finished bead 1 energy= -39.726863
string: running bead 2
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 61.1s
Starting SCF solution at 61.1s
Final RHF results
------------------
Total SCF energy = -39.721027064312
One-electron energy = -79.594566501579
Two-electron energy = 26.292810239271
Nuclear repulsion energy = 13.580729197995
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000014 -0.000511 -0.135512 -0.000008 0.000021 -0.022051
2 H 0.000066 -0.002676 1.870317 -0.000014 -0.000407 -0.026158
3 H 1.990372 -0.000221 -0.627063 0.007249 0.000129 0.016058
4 H -0.995627 -1.724550 -0.623878 -0.003614 -0.006132 0.016393
5 H -0.994932 1.722924 -0.629539 -0.003613 0.006389 0.015758
string: finished bead 2 energy= -39.721027
string: running bead 3
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 61.3s
Starting SCF solution at 61.3s
Final RHF results
------------------
Total SCF energy = -39.702234070938
One-electron energy = -79.777539957946
Two-electron energy = 26.390932548300
Nuclear repulsion energy = 13.684373338708
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.000203 -0.006886 -0.316635 -0.000010 0.000604 -0.049362
2 H 0.002651 -0.040066 1.654874 -0.000125 -0.004498 -0.052715
3 H 2.027905 -0.000045 -0.592979 0.007055 0.001289 0.033996
4 H -1.018351 -1.762315 -0.567344 -0.003447 -0.004682 0.037517
5 H -1.010882 1.749664 -0.610175 -0.003473 0.007287 0.030564
string: finished bead 3 energy= -39.702234
string: running bead 4
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 61.4s
Starting SCF solution at 61.4s
Final RHF results
------------------
Total SCF energy = -39.670629390374
One-electron energy = -79.931042530724
Two-electron energy = 26.487937107275
Nuclear repulsion energy = 13.772476033074
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000357 -0.018403 -0.527037 -0.000951 0.006255 -0.085342
2 H 0.007021 -0.214749 1.434864 -0.000193 -0.018161 -0.065716
3 H 2.038198 0.026473 -0.575055 0.000443 0.004049 0.050629
4 H -1.036626 -1.771725 -0.540864 0.000353 0.005010 0.064995
5 H -1.010819 1.749697 -0.610260 0.000347 0.002847 0.035434
string: finished bead 4 energy= -39.670629
string: running bead 5
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 61.5s
Starting SCF solution at 61.5s
Final RHF results
------------------
Total SCF energy = -39.632803600740
One-electron energy = -79.897105941962
Two-electron energy = 26.506252996872
Nuclear repulsion energy = 13.758049344350
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.005516 -0.017343 -0.670393 -0.000338 0.015614 -0.113833
2 H 0.031627 -0.444349 1.295982 -0.001540 -0.040460 -0.065344
3 H 2.025311 0.085329 -0.549469 -0.006457 0.007951 0.060978
4 H -1.067689 -1.751104 -0.469622 0.005125 0.015482 0.090958
5 H -1.010667 1.749616 -0.610279 0.003209 0.001413 0.027241
string: finished bead 5 energy= -39.632804
string: running bead 6
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 61.6s
Starting SCF solution at 61.6s
Final RHF results
------------------
Total SCF energy = -39.588596768610
One-electron energy = -79.571711656345
Two-electron energy = 26.400098887853
Nuclear repulsion energy = 13.583015999882
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.003205 -0.002962 -0.788661 0.007264 0.038402 -0.133454
2 H 0.053865 -0.733364 1.202445 -0.005442 -0.064974 -0.051008
3 H 2.016979 0.144748 -0.525552 -0.011942 0.009858 0.062247
4 H -1.100005 -1.728189 -0.412020 0.006254 0.015875 0.109632
5 H -1.010385 1.749317 -0.610351 0.003867 0.000839 0.012582
string: finished bead 6 energy= -39.588597
string: running bead 7
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 61.7s
Starting SCF solution at 61.7s
Final RHF results
------------------
Total SCF energy = -39.536190840931
One-electron energy = -78.953806423293
Two-electron energy = 26.161716048941
Nuclear repulsion energy = 13.255899533421
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.022454 0.027154 -0.943943 0.016653 0.057418 -0.123687
2 H 0.057418 -1.032340 1.118743 -0.007099 -0.074243 -0.031650
3 H 2.010240 0.184949 -0.515725 -0.014620 0.009108 0.051165
4 H -1.121240 -1.709629 -0.375600 0.002107 0.008012 0.105753
5 H -1.009636 1.748746 -0.610331 0.002960 -0.000295 -0.001580
string: finished bead 7 energy= -39.536191
string: running bead 8
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 61.8s
Starting SCF solution at 61.8s
Final RHF results
------------------
Total SCF energy = -39.489972610055
One-electron energy = -78.212454884308
Two-electron energy = 25.843553432681
Nuclear repulsion energy = 12.878928841573
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.046991 0.075891 -1.124777 0.015948 0.047241 -0.061679
2 H 0.024112 -1.348298 1.004771 0.001296 -0.054883 -0.022831
3 H 1.997291 0.199679 -0.510899 -0.013458 0.004900 0.029173
4 H -1.119434 -1.709098 -0.363753 -0.005031 0.003330 0.069504
5 H -1.009348 1.748697 -0.610233 0.001245 -0.000588 -0.014167
string: finished bead 8 energy= -39.489973
string: running bead 9
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 62.0s
Starting SCF solution at 62.0s
Final RHF results
------------------
Total SCF energy = -39.468569681308
One-electron energy = -77.227618796774
Two-electron energy = 25.383262636413
Nuclear repulsion energy = 12.375786479054
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.070358 0.119397 -1.317598 0.002320 0.011952 -0.008384
2 H -0.009356 -1.603376 0.942874 0.020174 -0.024557 -0.004925
3 H 1.991205 0.217338 -0.508172 -0.001862 0.000317 0.013425
4 H -1.139076 -1.725444 -0.292008 -0.016338 0.008424 0.015398
5 H -1.009072 1.748706 -0.610264 -0.004294 0.003865 -0.015513
string: finished bead 9 energy= -39.468570
string: running bead 10
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 62.1s
Starting SCF solution at 62.1s
Final RHF results
------------------
Total SCF energy = -39.465792069551
One-electron energy = -76.476233104500
Two-electron energy = 25.004380790775
Nuclear repulsion energy = 12.006060244173
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.107257 0.205317 -1.417833 -0.005887 0.001410 0.025853
2 H -0.048483 -1.867860 0.892145 0.024170 -0.009856 -0.003342
3 H 1.991311 0.217338 -0.508173 -0.000601 -0.008976 0.003056
4 H -1.140761 -1.759721 -0.167267 -0.011499 0.017740 -0.006760
5 H -1.022008 1.762327 -0.617541 -0.006184 -0.000318 -0.018807
string: finished bead 10 energy= -39.465792
string: running bead 11
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 62.2s
Starting SCF solution at 62.2s
Final RHF results
------------------
Total SCF energy = -39.466398761084
One-electron energy = -75.921589556519
Two-electron energy = 24.722603769470
Nuclear repulsion energy = 11.732587025965
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.142302 0.245260 -1.452774 -0.001287 -0.004949 0.041526
2 H -0.066382 -2.204355 0.842786 0.018906 -0.006954 -0.006261
3 H 1.990972 0.217434 -0.508187 -0.006490 -0.012195 -0.005761
4 H -1.144226 -1.794254 -0.032390 -0.003124 0.023542 -0.010095
5 H -1.020167 1.775392 -0.624462 -0.008005 0.000556 -0.019408
string: finished bead 11 energy= -39.466399
string: running bead 12
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 62.3s
Starting SCF solution at 62.3s
Final RHF results
------------------
Total SCF energy = -39.464591333886
One-electron energy = -75.647673482249
Two-electron energy = 24.590824473240
Nuclear repulsion energy = 11.592257675123
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.150816 0.261960 -1.456592 -0.000942 -0.000373 0.055494
2 H -0.025906 -2.341886 0.764509 0.009901 -0.000107 -0.012262
3 H 1.991040 0.217393 -0.508080 -0.006041 -0.017117 -0.011470
4 H -1.186184 -1.756158 0.253263 0.007124 0.018598 -0.008578
5 H -1.067686 1.780187 -0.693499 -0.010040 -0.001001 -0.023184
string: finished bead 12 energy= -39.464591
string: running bead 13
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 62.4s
Starting SCF solution at 62.4s
Final RHF results
------------------
Total SCF energy = -39.456840979285
One-electron energy = -75.809910060599
Two-electron energy = 24.685681917745
Nuclear repulsion energy = 11.667387163569
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.155050 0.271983 -1.436475 -0.005115 -0.002798 0.075329
2 H -0.044565 -2.472911 0.408881 0.000087 0.009312 -0.013066
3 H 1.992643 0.216635 -0.508598 -0.004712 -0.019233 -0.019322
4 H -1.197315 -1.740391 0.304232 0.019644 0.011318 -0.013471
5 H -1.134274 1.767009 -0.763201 -0.009903 0.001401 -0.029469
string: finished bead 13 energy= -39.456841
string: running bead 14
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 62.6s
Starting SCF solution at 62.6s
Final RHF results
------------------
Total SCF energy = -39.443597842765
One-electron energy = -76.153826402979
Two-electron energy = 24.880797034764
Nuclear repulsion energy = 11.829431525451
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.134803 0.264299 -1.328524 -0.016059 -0.003063 0.099536
2 H -0.179674 -2.607978 0.119496 -0.005731 0.014814 -0.006197
3 H 2.003989 0.215114 -0.508386 -0.003491 -0.016510 -0.028720
4 H -1.184127 -1.715186 0.321265 0.027694 0.004833 -0.026843
5 H -1.177603 1.759964 -0.798173 -0.002412 -0.000075 -0.037776
string: finished bead 14 energy= -39.443598
string: running bead 15
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 62.7s
Starting SCF solution at 62.7s
Final RHF results
------------------
Total SCF energy = -39.434098443382
One-electron energy = -76.549018817551
Two-electron energy = 25.130089045932
Nuclear repulsion energy = 11.984831328237
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.119868 0.223266 -1.239899 -0.013443 -0.005088 0.096490
2 H -0.215670 -2.608073 -0.201207 0.018084 -0.016470 0.000614
3 H 2.006630 0.214172 -0.507733 -0.004873 -0.012268 -0.033432
4 H -1.145397 -1.652938 0.395414 0.003081 0.017200 -0.031831
5 H -1.200668 1.766790 -0.812671 -0.002849 0.016625 -0.031841
string: finished bead 15 energy= -39.434098
string: running bead 16
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 62.8s
Starting SCF solution at 62.8s
Final RHF results
------------------
Total SCF energy = -39.427271630489
One-electron energy = -77.091069998606
Two-electron energy = 25.456474045127
Nuclear repulsion energy = 12.207324322990
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.076819 0.135582 -1.107650 -0.009524 0.028539 0.044478
2 H -0.223161 -2.620484 -0.472309 0.022322 -0.056525 0.028874
3 H 2.008827 0.213086 -0.507844 0.002428 -0.005129 -0.027725
4 H -1.094731 -1.557483 0.436828 -0.015183 -0.003475 -0.036864
5 H -1.202677 1.766588 -0.813804 -0.000043 0.036590 -0.008763
string: finished bead 16 energy= -39.427272
string: running bead 17
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 63.0s
Starting SCF solution at 63.0s
Final RHF results
------------------
Total SCF energy = -39.451133475744
One-electron energy = -77.616031836579
Two-electron energy = 25.694922153161
Nuclear repulsion energy = 12.469976207675
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.022893 0.057176 -0.941525 0.010188 0.104729 -0.032722
2 H -0.184170 -2.621513 -0.725457 0.004269 -0.077797 0.085589
3 H 1.998636 0.213992 -0.507719 0.006708 -0.003666 -0.021209
4 H -1.059633 -1.490239 0.473498 -0.023079 -0.064352 -0.056010
5 H -1.192621 1.758205 -0.820692 0.001915 0.041086 0.024353
string: finished bead 17 energy= -39.451133
string: running bead 18
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 63.1s
Starting SCF solution at 63.1s
Final RHF results
------------------
Total SCF energy = -39.511762704366
One-electron energy = -78.021641879880
Two-electron energy = 25.812133257689
Nuclear repulsion energy = 12.697745917824
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.022258 -0.019236 -0.830449 0.013056 0.140617 -0.050707
2 H -0.138225 -2.548621 -1.043403 -0.005563 -0.094936 0.107638
3 H 1.993272 0.213343 -0.507199 0.015578 -0.003341 -0.019607
4 H -1.032340 -1.444544 0.495003 -0.019957 -0.085912 -0.077738
5 H -1.179226 1.746016 -0.829152 -0.003114 0.043572 0.040413
string: finished bead 18 energy= -39.511763
string: running bead 19
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 63.2s
Starting SCF solution at 63.2s
Final RHF results
------------------
Total SCF energy = -39.582309913903
One-electron energy = -78.433286512063
Two-electron energy = 25.922191040658
Nuclear repulsion energy = 12.928785557502
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.053175 -0.076422 -0.764573 0.005414 0.125263 -0.023182
2 H -0.116799 -2.353540 -1.406065 -0.004515 -0.101692 0.092920
3 H 1.983110 0.213537 -0.505867 0.020459 -0.001072 -0.021178
4 H -1.020176 -1.432841 0.503497 -0.013143 -0.069520 -0.088058
5 H -1.166734 1.736213 -0.838854 -0.008215 0.047022 0.039498
string: finished bead 19 energy= -39.582310
string: running bead 20
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 63.3s
Starting SCF solution at 63.3s
Final RHF results
------------------
Total SCF energy = -39.640815984338
One-electron energy = -78.818482662664
Two-electron energy = 26.035357616635
Nuclear repulsion energy = 13.142309061692
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.060544 -0.105429 -0.740073 -0.000917 0.090257 0.000731
2 H -0.102562 -2.083259 -1.712978 -0.001582 -0.082769 0.072076
3 H 1.983112 0.213675 -0.505823 0.022071 0.000457 -0.022625
4 H -1.019070 -1.437327 0.508675 -0.010270 -0.053062 -0.078337
5 H -1.133301 1.720106 -0.926514 -0.009301 0.045118 0.028155
string: finished bead 20 energy= -39.640816
string: running bead 21
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 63.5s
Starting SCF solution at 63.5s
Final RHF results
------------------
Total SCF energy = -39.679168596846
One-electron energy = -79.239545352670
Two-electron energy = 26.181666702508
Nuclear repulsion energy = 13.378710053316
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.048830 -0.109753 -0.721945 0.002271 0.061797 0.005309
2 H -0.088458 -1.794965 -1.924360 -0.000417 -0.043514 0.064936
3 H 1.982699 0.213902 -0.505923 0.015574 -0.000990 -0.025125
4 H -1.023477 -1.448990 0.522666 -0.012785 -0.047666 -0.057794
5 H -1.088425 1.671260 -1.063389 -0.004643 0.030373 0.012674
string: finished bead 21 energy= -39.679169
string: running bead 22
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 63.6s
Starting SCF solution at 63.6s
Final RHF results
------------------
Total SCF energy = -39.704142099073
One-electron energy = -79.596101859907
Two-electron energy = 26.309516091678
Nuclear repulsion energy = 13.582443669156
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.049268 -0.109040 -0.721972 0.000667 0.043753 -0.001181
2 H -0.100610 -1.481326 -2.162343 0.001364 -0.005600 0.058551
3 H 1.970053 0.198163 -0.495562 0.009406 -0.004046 -0.023772
4 H -1.009028 -1.451882 0.540842 -0.014106 -0.038770 -0.033212
5 H -1.074663 1.609320 -1.130843 0.002669 0.004663 -0.000386
string: finished bead 22 energy= -39.704142
string: running bead 23
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 63.7s
Starting SCF solution at 63.7s
Final RHF results
------------------
Total SCF energy = -39.720815359219
One-electron energy = -79.577715137557
Two-electron energy = 26.285946990763
Nuclear repulsion energy = 13.570952787574
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.046695 -0.125988 -0.749803 0.002535 0.024101 0.021931
2 H -0.139290 -1.321523 -2.386754 -0.000356 -0.004640 0.020243
3 H 1.947479 0.159502 -0.421866 0.001656 -0.007037 -0.012423
4 H -0.933865 -1.361951 0.607494 -0.000922 -0.015514 -0.021010
5 H -1.074970 1.609177 -1.130726 -0.002913 0.003090 -0.008741
string: finished bead 23 energy= -39.720815
string: running bead 24
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 63.8s
Starting SCF solution at 63.8s
Final RHF results
------------------
Total SCF energy = -39.726717658521
One-electron energy = -79.451955920047
Two-electron energy = 26.225645438244
Nuclear repulsion energy = 13.499592823282
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.049133 -0.215023 -0.846820 -0.011575 -0.004350 0.002649
2 H -0.175468 -1.302265 -2.577853 -0.000376 0.000491 -0.001013
3 H 1.938041 0.163994 -0.414326 0.010136 0.002375 0.001933
4 H -0.899444 -1.256401 0.685175 0.001404 0.002363 -0.003025
5 H -1.035754 1.558622 -1.099208 0.000410 -0.000879 -0.000545
string: finished bead 24 energy= -39.726718
string: gmax,grms,xrms,xmax= 0.140616501482292 3.477859042453026E-002
2.783471089391034E-002 0.295567090446884
@zts 19 0.027835 0.295567 -39.7268633 -39.4568410 -39.7267177 -39.4272716 -39.5713477 63.9
string: Path Energy # 19
string: 1 -39.7268633132473
string: 2 -39.7210270643124
string: 3 -39.7022340709377
string: 4 -39.6706293903742
string: 5 -39.6328036007401
string: 6 -39.5885967686100
string: 7 -39.5361908409306
string: 8 -39.4899726100549
string: 9 -39.4685696813076
string: 10 -39.4657920695509
string: 11 -39.4663987610840
string: 12 -39.4645913338856
string: 13 -39.4568409792847
string: 14 -39.4435978427646
string: 15 -39.4340984433816
string: 16 -39.4272716304887
string: 17 -39.4511334757441
string: 18 -39.5117627043659
string: 19 -39.5823099139030
string: 20 -39.6408159843376
string: 21 -39.6791685968460
string: 22 -39.7041420990728
string: 23 -39.7208153592195
string: 24 -39.7267176585214
string: iteration # 20
string: Damped Verlet step, stepsize= 0.200000000000000
string: running bead 1
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 64.0s
Starting SCF solution at 64.0s
Final RHF results
------------------
Total SCF energy = -39.726863313304
One-electron energy = -79.498446098950
Two-electron energy = 26.245376048977
Nuclear repulsion energy = 13.526206736668
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
2 H 0.000000 -0.000000 2.045972 0.000000 0.000000 -0.000298
3 H 1.928960 -0.000000 -0.681991 -0.000281 0.000000 0.000099
4 H -0.964481 -1.670529 -0.681990 0.000140 0.000243 0.000099
5 H -0.964481 1.670529 -0.681990 0.000140 -0.000243 0.000099
string: finished bead 1 energy= -39.726863
string: running bead 2
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 64.0s
Starting SCF solution at 64.0s
Final RHF results
------------------
Total SCF energy = -39.721119622979
One-electron energy = -79.597929594415
Two-electron energy = 26.294141768938
Nuclear repulsion energy = 13.582668202497
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000011 -0.000558 -0.134996 -0.000009 0.000021 -0.022172
2 H 0.000099 -0.002913 1.871278 -0.000014 -0.000439 -0.025870
3 H 1.989464 -0.000220 -0.627868 0.006963 0.000142 0.016002
4 H -0.995225 -1.723825 -0.624427 -0.003472 -0.005873 0.016363
5 H -0.994447 1.722075 -0.630499 -0.003468 0.006149 0.015678
string: finished bead 2 energy= -39.721120
string: running bead 3
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 64.1s
Starting SCF solution at 64.1s
Final RHF results
------------------
Total SCF energy = -39.702669613756
One-electron energy = -79.779477259205
Two-electron energy = 26.391314802972
Nuclear repulsion energy = 13.685492842477
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.000410 -0.007060 -0.314565 0.000173 0.000456 -0.049513
2 H 0.002947 -0.041301 1.658107 -0.000107 -0.004561 -0.051888
3 H 2.026666 0.000318 -0.594267 0.006608 0.001332 0.033812
4 H -1.017919 -1.761095 -0.568908 -0.003300 -0.004329 0.037345
5 H -1.010272 1.748611 -0.611582 -0.003375 0.007103 0.030245
string: finished bead 3 energy= -39.702670
string: running bead 4
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 64.2s
Starting SCF solution at 64.2s
Final RHF results
------------------
Total SCF energy = -39.671686154505
One-electron energy = -79.927558074126
Two-electron energy = 26.485465553756
Nuclear repulsion energy = 13.770406365864
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.001116 -0.018759 -0.520926 -0.000270 0.006404 -0.084692
2 H 0.010293 -0.214089 1.441479 -0.000003 -0.018106 -0.065086
3 H 2.038617 0.025980 -0.575333 0.000139 0.004073 0.050429
4 H -1.036671 -1.771691 -0.541202 -0.000015 0.004649 0.064391
5 H -1.010230 1.748715 -0.611646 0.000148 0.002980 0.034957
string: finished bead 4 energy= -39.671686
string: running bead 5
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 64.3s
Starting SCF solution at 64.3s
Final RHF results
------------------
Total SCF energy = -39.634288173134
One-electron energy = -79.878646055809
Two-electron energy = 26.497452967231
Nuclear repulsion energy = 13.746904915444
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.003926 -0.019164 -0.665627 -0.001498 0.015614 -0.113996
2 H 0.037405 -0.441848 1.302322 -0.001119 -0.040100 -0.064183
3 H 2.030403 0.082187 -0.550707 -0.004785 0.007959 0.060988
4 H -1.067974 -1.753254 -0.471746 0.004575 0.014768 0.090099
5 H -1.010074 1.748441 -0.611653 0.002827 0.001758 0.027092
string: finished bead 5 energy= -39.634288
string: running bead 6
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 64.4s
Starting SCF solution at 64.4s
Final RHF results
------------------
Total SCF energy = -39.590393480315
One-electron energy = -79.547428154734
Two-electron energy = 26.388805550469
Nuclear repulsion energy = 13.568229123950
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.004244 -0.004889 -0.785985 0.005741 0.038662 -0.135554
2 H 0.058770 -0.724110 1.211428 -0.004879 -0.064570 -0.048603
3 H 2.022740 0.140650 -0.526853 -0.009882 0.009895 0.062518
4 H -1.100335 -1.730604 -0.412543 0.005471 0.015051 0.108633
5 H -1.009969 1.748246 -0.611670 0.003549 0.000962 0.013006
string: finished bead 6 energy= -39.590393
string: running bead 7
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 64.5s
Starting SCF solution at 64.5s
Final RHF results
------------------
Total SCF energy = -39.538177412162
One-electron energy = -78.940163069913
Two-electron energy = 26.155051728046
Nuclear repulsion energy = 13.246933929706
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.023721 0.021384 -0.940557 0.016898 0.056494 -0.126680
2 H 0.058826 -1.021579 1.128395 -0.007033 -0.074341 -0.030117
3 H 2.015056 0.177691 -0.518107 -0.013425 0.009217 0.051627
4 H -1.120745 -1.714711 -0.374230 0.001560 0.007605 0.105793
5 H -1.009230 1.747485 -0.612082 0.001999 0.001026 -0.000623
string: finished bead 7 energy= -39.538177
string: running bead 8
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 64.6s
Starting SCF solution at 64.6s
Final RHF results
------------------
Total SCF energy = -39.491834733729
One-electron energy = -78.224473474479
Two-electron energy = 25.848938586784
Nuclear repulsion energy = 12.883700153965
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.046486 0.068034 -1.118405 0.017029 0.047481 -0.065896
2 H 0.021152 -1.336023 1.014791 0.000517 -0.056169 -0.022429
3 H 2.000268 0.191470 -0.514672 -0.013031 0.005124 0.029992
4 H -1.119389 -1.714709 -0.363470 -0.004987 0.002926 0.071445
5 H -1.008839 1.747292 -0.612100 0.000472 0.000638 -0.013113
string: finished bead 8 energy= -39.491835
string: running bead 9
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 64.7s
Starting SCF solution at 64.7s
Final RHF results
------------------
Total SCF energy = -39.469643766944
One-electron energy = -77.247561375867
Two-electron energy = 25.392923468491
Nuclear repulsion energy = 12.384994140432
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.069274 0.116563 -1.313620 0.003121 0.014676 -0.012315
2 H -0.015345 -1.573628 0.959660 0.019785 -0.025099 -0.003712
3 H 1.991963 0.216948 -0.508560 -0.001772 0.000559 0.014119
4 H -1.137709 -1.729628 -0.293323 -0.017198 0.006570 0.016801
5 H -1.008574 1.747296 -0.612109 -0.003936 0.003295 -0.014894
string: finished bead 9 energy= -39.469644
string: running bead 10
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 64.8s
Starting SCF solution at 64.8s
Final RHF results
------------------
Total SCF energy = -39.466557345860
One-electron energy = -76.475559857499
Two-electron energy = 25.004631094962
Nuclear repulsion energy = 12.004371416677
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.109985 0.201798 -1.419921 -0.003622 0.002938 0.022663
2 H -0.048397 -1.822802 0.919332 0.025464 -0.009265 -0.000992
3 H 1.992203 0.216884 -0.508614 -0.001401 -0.009011 0.003324
4 H -1.139371 -1.765820 -0.158792 -0.013822 0.015632 -0.007504
5 H -1.019295 1.759365 -0.616952 -0.006620 -0.000294 -0.017490
string: finished bead 10 energy= -39.466557
string: running bead 11
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 65.7s
Starting SCF solution at 65.7s
Final RHF results
------------------
Total SCF energy = -39.467166076462
One-electron energy = -75.958569778402
Two-electron energy = 24.737672431261
Nuclear repulsion energy = 11.753731270679
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.141218 0.245623 -1.450016 -0.001423 0.000373 0.041627
2 H -0.063945 -2.157687 0.879600 0.019643 -0.006623 -0.004885
3 H 1.987700 0.218205 -0.508202 -0.008007 -0.012372 -0.005987
4 H -1.146080 -1.800899 -0.018309 -0.004643 0.022253 -0.010223
5 H -1.018921 1.759406 -0.616989 -0.005571 -0.003631 -0.020532
string: finished bead 11 energy= -39.467166
string: running bead 12
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 65.8s
Starting SCF solution at 65.8s
Final RHF results
------------------
Total SCF energy = -39.465948566740
One-electron energy = -75.601101077058
Two-electron energy = 24.567571649718
Nuclear repulsion energy = 11.567580860600
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.153376 0.265854 -1.456578 0.001685 0.001903 0.053122
2 H -0.033596 -2.345692 0.822934 0.017408 -0.004879 -0.007325
3 H 1.987625 0.218422 -0.507838 -0.008970 -0.016368 -0.011888
4 H -1.188378 -1.768150 0.238010 -0.001385 0.022155 -0.011358
5 H -1.052114 1.779059 -0.673860 -0.008738 -0.002811 -0.022551
string: finished bead 12 energy= -39.465949
string: running bead 13
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 66.1s
Starting SCF solution at 66.1s
Final RHF results
------------------
Total SCF energy = -39.459648103971
One-electron energy = -75.701828521357
Two-electron energy = 24.628970642605
Nuclear repulsion energy = 11.613209774781
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.157304 0.269534 -1.452506 -0.003849 0.000830 0.070767
2 H -0.050736 -2.475082 0.504059 0.005747 0.004419 -0.012210
3 H 1.987648 0.218295 -0.507796 -0.005575 -0.019105 -0.018092
4 H -1.207275 -1.743115 0.312896 0.012814 0.015040 -0.012049
5 H -1.125267 1.759844 -0.764407 -0.009137 -0.001185 -0.028416
string: finished bead 13 energy= -39.459648
string: running bead 14
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 66.3s
Starting SCF solution at 66.3s
Final RHF results
------------------
Total SCF energy = -39.448763081992
One-electron energy = -75.983848959617
Two-electron energy = 24.787081617416
Nuclear repulsion energy = 11.748004260209
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.140966 0.261936 -1.373404 -0.013204 -0.002955 0.092545
2 H -0.180299 -2.611014 0.171677 -0.005999 0.014918 -0.007437
3 H 1.997281 0.216983 -0.507263 -0.002674 -0.017069 -0.026449
4 H -1.200421 -1.730761 0.321885 0.026777 0.004760 -0.023390
5 H -1.173404 1.754224 -0.804300 -0.004900 0.000346 -0.035268
string: finished bead 14 energy= -39.448763
string: running bead 15
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 66.5s
Starting SCF solution at 66.5s
Final RHF results
------------------
Total SCF energy = -39.442301077669
One-electron energy = -76.335693289703
Two-electron energy = 24.999612736104
Nuclear repulsion energy = 11.893779475930
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.128137 0.246239 -1.315671 -0.016362 -0.002517 0.093018
2 H -0.229768 -2.590608 -0.200156 0.014702 -0.008191 -0.000777
3 H 1.998461 0.216528 -0.506835 -0.001699 -0.014539 -0.030570
4 H -1.167832 -1.683355 0.388754 0.006013 0.014730 -0.028944
5 H -1.196284 1.759617 -0.818684 -0.002655 0.010518 -0.032727
string: finished bead 15 energy= -39.442301
string: running bead 16
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 66.6s
Starting SCF solution at 66.6s
Final RHF results
------------------
Total SCF energy = -39.433937743716
One-electron energy = -76.842073023205
Two-electron energy = 25.313152037615
Nuclear repulsion energy = 12.094983241874
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.079183 0.142607 -1.203290 -0.017409 0.014004 0.057469
2 H -0.250349 -2.593860 -0.437426 0.025752 -0.048408 0.014322
3 H 2.000237 0.215514 -0.506417 0.007613 -0.007402 -0.025805
4 H -1.108755 -1.569713 0.453109 -0.013396 0.008482 -0.030024
5 H -1.204457 1.761590 -0.822876 -0.002559 0.033323 -0.015962
string: finished bead 16 energy= -39.433938
string: running bead 17
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 66.7s
Starting SCF solution at 66.7s
Final RHF results
------------------
Total SCF energy = -39.444673996750
One-electron energy = -77.471938349485
Two-electron energy = 25.630787337349
Nuclear repulsion energy = 12.396477015386
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.029455 0.074416 -0.999797 0.008674 0.087581 -0.018071
2 H -0.230256 -2.604773 -0.665576 0.008483 -0.073841 0.071118
3 H 1.987264 0.217079 -0.505873 0.003797 -0.003442 -0.022201
4 H -1.076116 -1.505331 0.493214 -0.023359 -0.050697 -0.046155
5 H -1.201130 1.759057 -0.824842 0.002407 0.040400 0.015308
string: finished bead 17 energy= -39.444674
string: running bead 18
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 66.9s
Starting SCF solution at 66.9s
Final RHF results
------------------
Total SCF energy = -39.496505097447
One-electron energy = -77.897483411648
Two-electron energy = 25.772950388432
Nuclear repulsion energy = 12.628027925769
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.016067 0.004330 -0.863348 0.023164 0.141985 -0.057862
2 H -0.168855 -2.565849 -0.944797 -0.003919 -0.091927 0.104846
3 H 1.977382 0.217564 -0.505572 0.007728 -0.004606 -0.019682
4 H -1.048890 -1.442163 0.528209 -0.025438 -0.087581 -0.064743
5 H -1.190646 1.750380 -0.830432 -0.001536 0.042129 0.037440
string: finished bead 18 energy= -39.496505
string: running bead 19
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 67.0s
Starting SCF solution at 67.0s
Final RHF results
------------------
Total SCF energy = -39.565361265012
One-electron energy = -78.313419969420
Two-electron energy = 25.886726559033
Nuclear repulsion energy = 12.861332145374
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.055684 -0.056070 -0.784086 0.012006 0.140656 -0.041123
2 H -0.127878 -2.420670 -1.276823 -0.003580 -0.102383 0.098307
3 H 1.966411 0.217896 -0.504271 0.015019 -0.003409 -0.020018
4 H -1.024321 -1.408140 0.548789 -0.018115 -0.078960 -0.078319
5 H -1.177735 1.739487 -0.838591 -0.005330 0.044096 0.041154
string: finished bead 19 energy= -39.565361
string: running bead 20
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 67.1s
Starting SCF solution at 67.1s
Final RHF results
------------------
Total SCF energy = -39.628345396308
One-electron energy = -78.735652031542
Two-electron energy = 26.011165510135
Nuclear repulsion energy = 13.096141125099
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.075631 -0.088331 -0.738790 0.005444 0.106272 -0.009716
2 H -0.127151 -2.161600 -1.615630 -0.000310 -0.091617 0.075251
3 H 1.954538 0.217085 -0.502556 0.015558 -0.001635 -0.021664
4 H -1.015542 -1.406519 0.554061 -0.012624 -0.057630 -0.077127
5 H -1.157153 1.735207 -0.867896 -0.008069 0.044611 0.033256
string: finished bead 20 energy= -39.628345
string: running bead 21
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 67.2s
Starting SCF solution at 67.2s
Final RHF results
------------------
Total SCF energy = -39.672747843481
One-electron energy = -79.128090792053
Two-electron energy = 26.140025558467
Nuclear repulsion energy = 13.315317390105
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.081365 -0.102143 -0.724816 -0.004248 0.072296 0.001125
2 H -0.113032 -1.881558 -1.857391 0.002233 -0.056888 0.062946
3 H 1.955006 0.218157 -0.503058 0.017353 -0.001195 -0.023147
4 H -1.022894 -1.413308 0.564355 -0.011456 -0.047706 -0.059941
5 H -1.116451 1.698396 -1.001007 -0.003882 0.033492 0.019017
string: finished bead 21 energy= -39.672748
string: running bead 22
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 67.3s
Starting SCF solution at 67.3s
Final RHF results
------------------
Total SCF energy = -39.702361918260
One-electron energy = -79.518488557868
Two-electron energy = 26.277932858238
Nuclear repulsion energy = 13.538193781370
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.078880 -0.101755 -0.723210 -0.006984 0.044833 -0.007936
2 H -0.144000 -1.538503 -2.117244 0.003317 -0.013935 0.058487
3 H 1.952098 0.218578 -0.503683 0.014252 -0.000502 -0.022390
4 H -1.027264 -1.417845 0.573770 -0.015329 -0.038528 -0.034948
5 H -1.079611 1.650459 -1.050490 0.004744 0.008133 0.006787
string: finished bead 22 energy= -39.702362
string: running bead 23
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 67.5s
Starting SCF solution at 67.5s
Final RHF results
------------------
Total SCF energy = -39.720178934559
One-electron energy = -79.598638854982
Two-electron energy = 26.295091022418
Nuclear repulsion energy = 13.583368898005
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.079432 -0.102346 -0.724175 0.001957 0.034388 0.003959
2 H -0.186359 -1.338109 -2.317261 0.001884 -0.005627 0.027507
3 H 1.917266 0.180164 -0.416758 0.000629 -0.005567 -0.013311
4 H -0.972983 -1.334639 0.662683 -0.006832 -0.021598 -0.015869
5 H -1.080094 1.640907 -1.049543 0.002360 -0.001596 -0.002286
string: finished bead 23 energy= -39.720179
string: running bead 24
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 67.6s
Starting SCF solution at 67.6s
Final RHF results
------------------
Total SCF energy = -39.726347632391
One-electron energy = -79.429684710593
Two-electron energy = 26.216143571630
Nuclear repulsion energy = 13.487193506571
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.080829 -0.168474 -0.819073 -0.003445 -0.008705 -0.024957
2 H -0.240287 -1.271093 -2.499845 0.002334 0.007998 0.012882
3 H 1.915487 0.180778 -0.414899 0.009308 0.000422 0.002065
4 H -0.922160 -1.187104 0.772671 -0.004541 -0.003495 0.008588
5 H -1.071639 1.619765 -1.044154 -0.003656 0.003779 0.001422
string: finished bead 24 energy= -39.726348
string: gmax,grms,xrms,xmax= 0.141984668787189 3.481898621853389E-002
2.836942565798260E-002 0.400668702051860
@zts 20 0.028369 0.400669 -39.7268633 -39.4596481 -39.7263476 -39.4339377 -39.5703133 67.6
string: Path Energy # 20
string: 1 -39.7268633133042
string: 2 -39.7211196229789
string: 3 -39.7026696137561
string: 4 -39.6716861545049
string: 5 -39.6342881731336
string: 6 -39.5903934803154
string: 7 -39.5381774121621
string: 8 -39.4918347337291
string: 9 -39.4696437669445
string: 10 -39.4665573458603
string: 11 -39.4671660764621
string: 12 -39.4659485667401
string: 13 -39.4596481039707
string: 14 -39.4487630819921
string: 15 -39.4423010776694
string: 16 -39.4339377437160
string: 17 -39.4446739967495
string: 18 -39.4965050974472
string: 19 -39.5653612650119
string: 20 -39.6283453963080
string: 21 -39.6727478434808
string: 22 -39.7023619182599
string: 23 -39.7201789345592
string: 24 -39.7263476323913
string: iteration # 21
string: Damped Verlet step, stepsize= 0.200000000000000
string: running bead 1
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 67.7s
Starting SCF solution at 67.7s
Final RHF results
------------------
Total SCF energy = -39.726863313375
One-electron energy = -79.498445473166
Two-electron energy = 26.245375808742
Nuclear repulsion energy = 13.526206351050
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
2 H 0.000000 -0.000000 2.045972 0.000000 0.000000 -0.000298
3 H 1.928960 -0.000000 -0.681991 -0.000281 0.000000 0.000099
4 H -0.964481 -1.670529 -0.681990 0.000140 0.000243 0.000099
5 H -0.964481 1.670529 -0.681990 0.000140 -0.000243 0.000099
string: finished bead 1 energy= -39.726863
string: running bead 2
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 67.8s
Starting SCF solution at 67.8s
Final RHF results
------------------
Total SCF energy = -39.721077024624
One-electron energy = -79.604239767683
Two-electron energy = 26.296878007147
Nuclear repulsion energy = 13.586284735911
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000004 -0.000681 -0.136872 -0.000011 -0.000005 -0.022684
2 H 0.000167 -0.003339 1.869474 -0.000015 -0.000498 -0.025850
3 H 1.988972 -0.000216 -0.628686 0.006641 0.000169 0.016165
4 H -0.995079 -1.723516 -0.624740 -0.003309 -0.005561 0.016577
5 H -0.994139 1.721520 -0.631645 -0.003306 0.005895 0.015791
string: finished bead 2 energy= -39.721077
string: running bead 3
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 67.9s
Starting SCF solution at 67.9s
Final RHF results
------------------
Total SCF energy = -39.702505654472
One-electron energy = -79.787656170338
Two-electron energy = 26.394986542738
Nuclear repulsion energy = 13.690163973127
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.000480 -0.007786 -0.317599 0.000199 0.000372 -0.050664
2 H 0.003518 -0.044366 1.655988 -0.000058 -0.004903 -0.051413
3 H 2.025774 0.000483 -0.595069 0.006007 0.001457 0.034093
4 H -1.017954 -1.760622 -0.568400 -0.003022 -0.003659 0.037810
5 H -1.009662 1.747079 -0.614353 -0.003126 0.006731 0.030174
string: finished bead 3 energy= -39.702506
string: running bead 4
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 68.0s
Starting SCF solution at 68.0s
Final RHF results
------------------
Total SCF energy = -39.671576602224
One-electron energy = -79.925312668188
Two-electron energy = 26.484626182041
Nuclear repulsion energy = 13.769109883923
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.003001 -0.019559 -0.521372 0.000612 0.006758 -0.085329
2 H 0.015250 -0.222136 1.441783 0.000195 -0.018837 -0.064424
3 H 2.039095 0.027085 -0.575912 -0.000553 0.004234 0.050724
4 H -1.037242 -1.771467 -0.540218 -0.000236 0.004723 0.064790
5 H -1.009631 1.747341 -0.614205 -0.000018 0.003122 0.034240
string: finished bead 4 energy= -39.671577
string: running bead 5
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 68.1s
Starting SCF solution at 68.1s
Final RHF results
------------------
Total SCF energy = -39.633890750812
One-electron energy = -79.846732657911
Two-electron energy = 26.484470521958
Nuclear repulsion energy = 13.728371385141
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.001228 -0.020318 -0.667959 -0.002186 0.016763 -0.115898
2 H 0.044965 -0.452700 1.303220 -0.000843 -0.041060 -0.062037
3 H 2.035947 0.081810 -0.551968 -0.003443 0.008050 0.061242
4 H -1.069036 -1.754340 -0.472100 0.004048 0.014154 0.090376
5 H -1.009278 1.747242 -0.614197 0.002424 0.002094 0.026316
string: finished bead 5 energy= -39.633891
string: running bead 6
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 68.2s
Starting SCF solution at 68.2s
Final RHF results
------------------
Total SCF energy = -39.589145726323
One-electron energy = -79.490162842813
Two-electron energy = 26.365333604444
Nuclear repulsion energy = 13.535683512047
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.006421 -0.005690 -0.793737 0.004375 0.040628 -0.138679
2 H 0.064429 -0.732760 1.214295 -0.004583 -0.065433 -0.044640
3 H 2.028984 0.138376 -0.528860 -0.007809 0.009894 0.062477
4 H -1.100871 -1.732430 -0.411933 0.004733 0.013962 0.108216
5 H -1.008922 1.746909 -0.614207 0.003284 0.000949 0.012626
string: finished bead 6 energy= -39.589146
string: running bead 7
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 68.3s
Starting SCF solution at 68.3s
Final RHF results
------------------
Total SCF energy = -39.536310067962
One-electron energy = -78.876828087269
Two-electron energy = 26.128220803157
Nuclear repulsion energy = 13.212297216151
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.026587 0.018626 -0.951043 0.017151 0.056334 -0.126875
2 H 0.057412 -1.032935 1.129622 -0.006873 -0.074059 -0.027778
3 H 2.019642 0.171406 -0.520404 -0.012032 0.009078 0.050796
4 H -1.119687 -1.719705 -0.373335 0.000660 0.006540 0.104471
5 H -1.008147 1.746139 -0.614652 0.001095 0.002108 -0.000615
string: finished bead 7 energy= -39.536310
string: running bead 8
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 68.4s
Starting SCF solution at 68.4s
Final RHF results
------------------
Total SCF energy = -39.490775875062
One-electron energy = -78.152598489951
Two-electron energy = 25.816559038041
Nuclear repulsion energy = 12.845263576848
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.049885 0.064725 -1.130043 0.017767 0.045499 -0.064841
2 H 0.014440 -1.341887 1.020050 0.001267 -0.054553 -0.020182
3 H 2.003681 0.186284 -0.516593 -0.011895 0.005029 0.028882
4 H -1.119635 -1.721249 -0.359306 -0.006492 0.002027 0.068619
5 H -1.007329 1.746024 -0.614947 -0.000647 0.001999 -0.012478
string: finished bead 8 energy= -39.490776
string: running bead 9
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 68.5s
Starting SCF solution at 68.5s
Final RHF results
------------------
Total SCF energy = -39.469649028826
One-electron energy = -77.180062117692
Two-electron energy = 25.360098068041
Nuclear repulsion energy = 12.350315020825
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.074562 0.121326 -1.323724 0.003699 0.015660 -0.010912
2 H -0.022413 -1.569608 0.970991 0.021021 -0.023088 -0.001446
3 H 1.994473 0.215378 -0.511282 -0.001883 -0.000308 0.013082
4 H -1.134759 -1.739077 -0.281858 -0.018776 0.005248 0.013916
5 H -1.007285 1.746022 -0.614877 -0.004062 0.002488 -0.014640
string: finished bead 9 energy= -39.469649
string: running bead 10
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 68.6s
Starting SCF solution at 68.6s
Final RHF results
------------------
Total SCF energy = -39.467208026547
One-electron energy = -76.407774560024
Two-electron energy = 24.970744747029
Nuclear repulsion energy = 11.969821786448
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.118174 0.201273 -1.427773 -0.001037 0.002947 0.022347
2 H -0.047972 -1.817543 0.940577 0.026366 -0.008129 0.000823
3 H 1.994530 0.215230 -0.511163 -0.002914 -0.009474 0.002366
4 H -1.136527 -1.778479 -0.136670 -0.015079 0.014621 -0.009135
5 H -1.014975 1.756822 -0.618523 -0.007335 0.000035 -0.016402
string: finished bead 10 energy= -39.467208
string: running bead 11
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 68.7s
Starting SCF solution at 68.7s
Final RHF results
------------------
Total SCF energy = -39.467959872499
One-electron energy = -75.899179259105
Two-electron energy = 24.707236107776
Nuclear repulsion energy = 11.723983278830
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.149575 0.245616 -1.455929 0.000405 0.000908 0.040895
2 H -0.056891 -2.145259 0.903060 0.019063 -0.005656 -0.004844
3 H 1.993348 0.215579 -0.510854 -0.008600 -0.012864 -0.006443
4 H -1.145657 -1.809335 0.014751 -0.004466 0.021000 -0.009957
5 H -1.014513 1.757756 -0.619186 -0.006401 -0.003389 -0.019651
string: finished bead 11 energy= -39.467960
string: running bead 12
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 68.8s
Starting SCF solution at 68.8s
Final RHF results
------------------
Total SCF energy = -39.466788388210
One-electron energy = -75.546992941225
Two-electron energy = 24.540086332460
Nuclear repulsion energy = 11.540118220554
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.158963 0.263634 -1.459370 0.001840 0.002858 0.051858
2 H -0.034377 -2.369729 0.840411 0.019208 -0.006230 -0.005498
3 H 1.993450 0.215805 -0.510828 -0.009221 -0.015929 -0.011826
4 H -1.183711 -1.784144 0.241910 -0.003803 0.022982 -0.012300
5 H -1.041205 1.771462 -0.662974 -0.008024 -0.003681 -0.022233
string: finished bead 12 energy= -39.466788
string: running bead 13
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 68.9s
Starting SCF solution at 68.9s
Final RHF results
------------------
Total SCF energy = -39.461108981209
One-electron energy = -75.604707214707
Two-electron energy = 24.580553189468
Nuclear repulsion energy = 11.563045044030
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.158750 0.265249 -1.453212 -0.004117 0.001591 0.067816
2 H -0.063114 -2.500890 0.549586 0.007224 0.002570 -0.011388
3 H 1.996400 0.216082 -0.511300 -0.003907 -0.018766 -0.016988
4 H -1.205844 -1.748014 0.336291 0.010419 0.016147 -0.011923
5 H -1.117231 1.757290 -0.752149 -0.009619 -0.001543 -0.027517
string: finished bead 13 energy= -39.461109
string: running bead 14
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 69.0s
Starting SCF solution at 69.0s
Final RHF results
------------------
Total SCF energy = -39.452826985320
One-electron energy = -75.844448783838
Two-electron energy = 24.712536698267
Nuclear repulsion energy = 11.679085100250
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.149710 0.263460 -1.409285 -0.014410 -0.003485 0.084526
2 H -0.182342 -2.607535 0.161462 -0.006853 0.015770 -0.006008
3 H 2.006190 0.215768 -0.510610 0.001612 -0.017285 -0.023021
4 H -1.202708 -1.739811 0.343249 0.026597 0.003174 -0.022956
5 H -1.163113 1.751158 -0.794344 -0.006946 0.001826 -0.032542
string: finished bead 14 energy= -39.452827
string: running bead 15
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 69.1s
Starting SCF solution at 69.1s
Final RHF results
------------------
Total SCF energy = -39.448877098785
One-electron energy = -76.158916015609
Two-electron energy = 24.900378808391
Nuclear repulsion energy = 11.809660108433
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.137874 0.250943 -1.382006 -0.022185 -0.002095 0.082870
2 H -0.236837 -2.577709 -0.248462 0.014794 -0.006334 -0.001385
3 H 2.006884 0.216427 -0.509921 0.006262 -0.015440 -0.024725
4 H -1.167514 -1.703875 0.388477 0.005053 0.014124 -0.026106
5 H -1.185662 1.749248 -0.816542 -0.003923 0.009745 -0.030654
string: finished bead 15 energy= -39.448877
string: running bead 16
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 69.3s
Starting SCF solution at 69.3s
Final RHF results
------------------
Total SCF energy = -39.441117933488
One-electron energy = -76.666671982484
Two-electron energy = 25.209140932389
Nuclear repulsion energy = 12.016413116607
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.093601 0.134770 -1.278824 -0.020067 0.006575 0.055034
2 H -0.256555 -2.573700 -0.461816 0.026618 -0.043997 0.007836
3 H 2.007378 0.216455 -0.509645 0.012203 -0.008333 -0.021760
4 H -1.085480 -1.584347 0.468537 -0.013001 0.011914 -0.025014
5 H -1.190560 1.751282 -0.820191 -0.005753 0.033842 -0.016096
string: finished bead 16 energy= -39.441118
string: running bead 17
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 69.4s
Starting SCF solution at 69.4s
Final RHF results
------------------
Total SCF energy = -39.445161884701
One-electron energy = -77.436127815314
Two-electron energy = 25.607774041957
Nuclear repulsion energy = 12.383191888656
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.056795 0.073278 -1.021193 0.014183 0.078763 -0.010419
2 H -0.245639 -2.594119 -0.658089 0.008091 -0.071024 0.065909
3 H 2.001669 0.217211 -0.509416 -0.000673 -0.002888 -0.023328
4 H -1.047146 -1.523408 0.507028 -0.022382 -0.046146 -0.043855
5 H -1.188904 1.749693 -0.821467 0.000780 0.041295 0.011693
string: finished bead 17 energy= -39.445162
string: running bead 18
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 69.6s
Starting SCF solution at 69.6s
Final RHF results
------------------
Total SCF energy = -39.491681869352
One-electron energy = -77.844181678279
Two-electron energy = 25.752975935709
Nuclear repulsion energy = 12.599523873218
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.006739 0.007500 -0.883595 0.032103 0.143645 -0.059730
2 H -0.158586 -2.573781 -0.928143 -0.002459 -0.092364 0.101393
3 H 1.980624 0.218927 -0.509424 -0.000340 -0.005252 -0.020505
4 H -1.029696 -1.462080 0.545725 -0.028377 -0.087766 -0.056753
5 H -1.179242 1.743402 -0.825327 -0.000927 0.041737 0.035596
string: finished bead 18 energy= -39.491682
string: running bead 19
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 69.7s
Starting SCF solution at 69.7s
Final RHF results
------------------
Total SCF energy = -39.560594135026
One-electron energy = -78.253811166933
Two-electron energy = 25.865249793311
Nuclear repulsion energy = 12.827967238596
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.028565 -0.054996 -0.800825 0.022814 0.149746 -0.051561
2 H -0.103523 -2.448926 -1.241208 -0.002353 -0.103763 0.097844
3 H 1.974231 0.219466 -0.508735 0.006949 -0.004911 -0.019954
4 H -0.999003 -1.408186 0.580111 -0.023014 -0.083757 -0.068152
5 H -1.162042 1.729717 -0.834488 -0.004396 0.042686 0.041824
string: finished bead 19 energy= -39.560594
string: running bead 20
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 69.8s
Starting SCF solution at 69.8s
Final RHF results
------------------
Total SCF energy = -39.624429748583
One-electron energy = -78.713186933473
Two-electron energy = 26.005271691961
Nuclear repulsion energy = 13.083485492929
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.060198 -0.093168 -0.746284 0.008951 0.117567 -0.019047
2 H -0.094586 -2.211556 -1.570965 0.002270 -0.095240 0.075466
3 H 1.954169 0.218551 -0.504272 0.008961 -0.003235 -0.021208
4 H -0.979452 -1.399502 0.592591 -0.014738 -0.061192 -0.071078
5 H -1.144571 1.721145 -0.850352 -0.005446 0.042100 0.035867
string: finished bead 20 energy= -39.624430
string: running bead 21
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 70.0s
Starting SCF solution at 70.0s
Final RHF results
------------------
Total SCF energy = -39.671655103329
One-electron energy = -79.130182473208
Two-electron energy = 26.141878027835
Nuclear repulsion energy = 13.316649342044
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.056179 -0.106622 -0.725148 0.009839 0.079010 -0.003358
2 H -0.110550 -1.917991 -1.837848 0.002545 -0.062549 0.060351
3 H 1.954108 0.218928 -0.504295 0.005615 -0.002176 -0.022480
4 H -0.982046 -1.403019 0.599062 -0.013989 -0.048425 -0.056858
5 H -1.103117 1.697190 -0.948063 -0.004010 0.034140 0.022346
string: finished bead 21 energy= -39.671655
string: running bead 22
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 70.1s
Starting SCF solution at 70.1s
Final RHF results
------------------
Total SCF energy = -39.702722868486
One-electron energy = -79.511858682967
Two-electron energy = 26.274840491117
Nuclear repulsion energy = 13.534295323364
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.057847 -0.113798 -0.713135 0.004742 0.043725 -0.007844
2 H -0.172570 -1.575775 -2.091397 0.001752 -0.018134 0.055928
3 H 1.956664 0.221627 -0.506063 0.006867 0.000630 -0.021011
4 H -0.994852 -1.408914 0.611259 -0.016636 -0.037858 -0.035356
5 H -1.068607 1.647908 -1.006526 0.003276 0.011637 0.008284
string: finished bead 22 energy= -39.702723
string: running bead 23
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 70.2s
Starting SCF solution at 70.2s
Final RHF results
------------------
Total SCF energy = -39.720904587278
One-electron energy = -79.548448614596
Two-electron energy = 26.272632065674
Nuclear repulsion energy = 13.554911961645
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.058810 -0.115924 -0.715133 -0.002791 0.029282 -0.009974
2 H -0.221994 -1.436912 -2.231208 0.004924 -0.006131 0.028844
3 H 1.947732 0.222135 -0.496524 0.002151 -0.002618 -0.011145
4 H -0.861585 -1.271404 0.799290 -0.008638 -0.022539 -0.010115
5 H -1.062249 1.635458 -1.006923 0.004353 0.002006 0.002390
string: finished bead 23 energy= -39.720905
string: running bead 24
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 70.3s
Starting SCF solution at 70.3s
Final RHF results
------------------
Total SCF energy = -39.726240125711
One-electron energy = -79.572123935469
Two-electron energy = 26.276928206650
Nuclear repulsion energy = 13.568955603108
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.041606 -0.123059 -0.741598 0.006493 0.021999 0.011137
2 H -0.343029 -1.338823 -2.391141 -0.003619 -0.006970 -0.008773
3 H 1.945148 0.219734 -0.488758 -0.006015 -0.004141 0.000409
4 H -0.779167 -1.070194 0.902981 0.000649 0.003133 -0.004959
5 H -1.071549 1.594565 -1.002554 0.002492 -0.014021 0.002186
string: finished bead 24 energy= -39.726240
string: gmax,grms,xrms,xmax= 0.149746086248967 3.467834734984906E-002
2.508609710393636E-002 0.625485342335839
@zts 21 0.025086 0.625485 -39.7268633 -39.4611090 -39.7262401 -39.4411179 -39.5704613 70.4
string: Path Energy # 21
string: 1 -39.7268633133751
string: 2 -39.7210770246242
string: 3 -39.7025056544722
string: 4 -39.6715766022241
string: 5 -39.6338907508118
string: 6 -39.5891457263226
string: 7 -39.5363100679616
string: 8 -39.4907758750624
string: 9 -39.4696490288258
string: 10 -39.4672080265466
string: 11 -39.4679598724992
string: 12 -39.4667883882105
string: 13 -39.4611089812092
string: 14 -39.4528269853204
string: 15 -39.4488770987846
string: 16 -39.4411179334876
string: 17 -39.4451618847008
string: 18 -39.4916818693516
string: 19 -39.5605941350257
string: 20 -39.6244297485832
string: 21 -39.6716551033287
string: 22 -39.7027228684857
string: 23 -39.7209045872776
string: 24 -39.7262401257109
string: iteration # 22
string: Damped Verlet step, stepsize= 0.200000000000000
string: running bead 1
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 70.5s
Starting SCF solution at 70.5s
Final RHF results
------------------
Total SCF energy = -39.726863313452
One-electron energy = -79.498444777875
Two-electron energy = 26.245375541824
Nuclear repulsion energy = 13.526205922599
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
2 H 0.000000 -0.000000 2.045972 0.000000 0.000000 -0.000298
3 H 1.928960 -0.000000 -0.681991 -0.000280 0.000000 0.000099
4 H -0.964481 -1.670529 -0.681990 0.000140 0.000243 0.000099
5 H -0.964481 1.670529 -0.681990 0.000140 -0.000243 0.000099
string: finished bead 1 energy= -39.726863
string: running bead 2
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 70.5s
Starting SCF solution at 70.5s
Final RHF results
------------------
Total SCF energy = -39.721094685712
One-electron energy = -79.607265392867
Two-electron energy = 26.298141289621
Nuclear repulsion energy = 13.588029417534
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.000005 -0.000701 -0.136906 -0.000012 0.000039 -0.022692
2 H 0.000245 -0.003436 1.869363 -0.000016 -0.000547 -0.025878
3 H 1.988567 -0.000216 -0.629033 0.006486 0.000190 0.016177
4 H -0.994986 -1.723296 -0.624527 -0.003247 -0.005431 0.016619
5 H -0.993867 1.721023 -0.632363 -0.003211 0.005749 0.015774
string: finished bead 2 energy= -39.721095
string: running bead 3
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 70.6s
Starting SCF solution at 70.6s
Final RHF results
------------------
Total SCF energy = -39.702512336766
One-electron energy = -79.795410073418
Two-electron energy = 26.398248608550
Nuclear repulsion energy = 13.694649128102
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.001079 -0.008965 -0.317467 0.000170 0.000123 -0.050810
2 H 0.004731 -0.045664 1.656070 0.000018 -0.005064 -0.051434
3 H 2.025543 0.000227 -0.594603 0.005595 0.001586 0.034220
4 H -1.017466 -1.760599 -0.567087 -0.002832 -0.003132 0.037970
5 H -1.008466 1.745158 -0.615953 -0.002952 0.006487 0.030055
string: finished bead 3 energy= -39.702512
string: running bead 4
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 70.9s
Starting SCF solution at 70.9s
Final RHF results
------------------
Total SCF energy = -39.671632284159
One-electron energy = -79.926676952235
Two-electron energy = 26.485144135068
Nuclear repulsion energy = 13.769900533009
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.003584 -0.020950 -0.521010 0.000033 0.006677 -0.085437
2 H 0.015944 -0.223382 1.442475 0.000226 -0.018992 -0.064236
3 H 2.040166 0.026654 -0.575644 -0.000298 0.004359 0.050695
4 H -1.036749 -1.772007 -0.539244 -0.000124 0.005083 0.064861
5 H -1.008446 1.745379 -0.615984 0.000164 0.002874 0.034118
string: finished bead 4 energy= -39.671632
string: running bead 5
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 71.1s
Starting SCF solution at 71.1s
Final RHF results
------------------
Total SCF energy = -39.634104068063
One-electron energy = -79.826245412949
Two-electron energy = 26.475827433054
Nuclear repulsion energy = 13.716313911833
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.002264 -0.022218 -0.667466 -0.002599 0.016989 -0.116226
2 H 0.053346 -0.454120 1.304702 -0.000467 -0.041089 -0.061402
3 H 2.042259 0.080777 -0.552397 -0.002140 0.008159 0.061538
4 H -1.069389 -1.756159 -0.471537 0.003304 0.013435 0.090072
5 H -1.008496 1.745262 -0.615961 0.001903 0.002505 0.026019
string: finished bead 5 energy= -39.634104
string: running bead 6
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 71.3s
Starting SCF solution at 71.3s
Final RHF results
------------------
Total SCF energy = -39.589280640746
One-electron energy = -79.461272557720
Two-electron energy = 26.353194160217
Nuclear repulsion energy = 13.518797756757
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.006933 -0.006752 -0.793876 0.001568 0.041919 -0.139816
2 H 0.070406 -0.734884 1.217434 -0.004210 -0.065724 -0.043179
3 H 2.035559 0.135878 -0.530046 -0.005032 0.009938 0.062750
4 H -1.101120 -1.734592 -0.410945 0.004343 0.013284 0.107890
5 H -1.008524 1.745177 -0.615965 0.003331 0.000583 0.012356
string: finished bead 6 energy= -39.589281
string: running bead 7
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 71.4s
Starting SCF solution at 71.4s
Final RHF results
------------------
Total SCF energy = -39.536089658828
One-electron energy = -78.849539232817
Two-electron energy = 26.116690119568
Nuclear repulsion energy = 13.196759454422
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.027616 0.016439 -0.954025 0.016234 0.056866 -0.127232
2 H 0.055915 -1.036766 1.128802 -0.006907 -0.074017 -0.027261
3 H 2.024419 0.165334 -0.521849 -0.010204 0.008958 0.050759
4 H -1.119391 -1.724738 -0.374818 0.000171 0.005672 0.104255
5 H -1.007651 1.744792 -0.616224 0.000705 0.002521 -0.000520
string: finished bead 7 energy= -39.536090
string: running bead 8
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 71.5s
Starting SCF solution at 71.5s
Final RHF results
------------------
Total SCF energy = -39.490924852548
One-electron energy = -78.123502555807
Two-electron energy = 25.803418613900
Nuclear repulsion energy = 12.829159089360
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.050139 0.062255 -1.132177 0.017178 0.045715 -0.065392
2 H 0.006397 -1.343102 1.024225 0.001222 -0.054317 -0.019259
3 H 2.006572 0.182511 -0.517696 -0.010473 0.005096 0.028734
4 H -1.119555 -1.727985 -0.360406 -0.007148 0.001176 0.068100
5 H -1.006801 1.744754 -0.616514 -0.000780 0.002330 -0.012183
string: finished bead 8 energy= -39.490925
string: running bead 9
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 71.6s
Starting SCF solution at 71.6s
Final RHF results
------------------
Total SCF energy = -39.469942856583
One-electron energy = -77.147265092447
Two-electron energy = 25.344473803950
Nuclear repulsion energy = 12.332848431914
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.074821 0.122132 -1.325995 0.003168 0.017118 -0.011169
2 H -0.030825 -1.568086 0.980717 0.021384 -0.022567 0.000118
3 H 1.996404 0.215378 -0.514396 -0.001230 -0.000379 0.012905
4 H -1.132495 -1.748957 -0.281773 -0.019736 0.003979 0.012849
5 H -1.006582 1.744845 -0.616466 -0.003586 0.001849 -0.014703
string: finished bead 9 energy= -39.469943
string: running bead 10
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 71.7s
Starting SCF solution at 71.7s
Final RHF results
------------------
Total SCF energy = -39.467770354201
One-electron energy = -76.397689784618
Two-electron energy = 24.963307065704
Nuclear repulsion energy = 11.966612364713
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.124015 0.198009 -1.432143 0.001062 0.001632 0.023094
2 H -0.047692 -1.803114 0.941022 0.024607 -0.006705 -0.001388
3 H 1.996464 0.215333 -0.514449 -0.004278 -0.009382 0.001502
4 H -1.134013 -1.789502 -0.122036 -0.013581 0.013592 -0.007701
5 H -1.010875 1.754034 -0.618866 -0.007810 0.000863 -0.015506
string: finished bead 10 energy= -39.467770
string: running bead 11
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 71.9s
Starting SCF solution at 71.9s
Final RHF results
------------------
Total SCF energy = -39.468893108204
One-electron energy = -75.845039229350
Two-electron energy = 24.678576780391
Nuclear repulsion energy = 11.697569340755
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.146419 0.244198 -1.463864 -0.002323 0.001559 0.038700
2 H -0.057406 -2.127183 0.921989 0.016820 -0.004243 -0.006339
3 H 1.996756 0.215109 -0.514357 -0.005816 -0.012992 -0.004751
4 H -1.146134 -1.819275 0.039445 -0.002488 0.019467 -0.008440
5 H -1.012931 1.756163 -0.619978 -0.006192 -0.003791 -0.019171
string: finished bead 11 energy= -39.468893
string: running bead 12
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 72.0s
Starting SCF solution at 72.0s
Final RHF results
------------------
Total SCF energy = -39.467594620507
One-electron energy = -75.502828163950
Two-electron energy = 24.515950804243
Nuclear repulsion energy = 11.519282739200
Time for solution = 0.0s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.156194 0.261802 -1.465206 -0.000596 0.002326 0.050189
2 H -0.039318 -2.382004 0.835408 0.016025 -0.004432 -0.007032
3 H 1.996754 0.215183 -0.514388 -0.006836 -0.015505 -0.010506
4 H -1.182656 -1.800672 0.244812 -0.000904 0.021149 -0.010781
5 H -1.037960 1.769260 -0.657696 -0.007689 -0.003537 -0.021872
string: finished bead 12 energy= -39.467595
string: running bead 13
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 72.0s
Starting SCF solution at 72.0s
Final RHF results
------------------
Total SCF energy = -39.462416847125
One-electron energy = -75.506041860190
Two-electron energy = 24.531877749673
Nuclear repulsion energy = 11.511747263392
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.156919 0.263337 -1.458430 -0.004991 0.001224 0.064704
2 H -0.084769 -2.531247 0.570441 0.008023 0.001307 -0.010633
3 H 2.001210 0.215612 -0.514726 -0.001565 -0.018282 -0.015728
4 H -1.211226 -1.753850 0.349717 0.008868 0.016810 -0.011926
5 H -1.113786 1.758218 -0.743921 -0.010336 -0.001059 -0.026417
string: finished bead 13 energy= -39.462417
string: running bead 14
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 72.2s
Starting SCF solution at 72.2s
Final RHF results
------------------
Total SCF energy = -39.456487781359
One-electron energy = -75.732833435171
Two-electron energy = 24.651650574469
Nuclear repulsion energy = 11.624695079344
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.154694 0.265433 -1.450550 -0.013881 -0.004915 0.076769
2 H -0.192261 -2.605076 0.122908 -0.007026 0.016205 -0.004014
3 H 2.002713 0.214694 -0.514755 0.003567 -0.017200 -0.020376
4 H -1.207372 -1.747638 0.357773 0.026018 0.001938 -0.023068
5 H -1.156960 1.748411 -0.790481 -0.008678 0.003972 -0.029310
string: finished bead 14 energy= -39.456488
string: running bead 15
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 72.4s
Starting SCF solution at 72.4s
Final RHF results
------------------
Total SCF energy = -39.453796154176
One-electron energy = -76.050786260873
Two-electron energy = 24.837432941580
Nuclear repulsion energy = 11.759557165118
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.141436 0.248958 -1.432369 -0.024349 -0.005799 0.072150
2 H -0.257974 -2.558256 -0.296571 0.013732 -0.004225 -0.000609
3 H 2.008655 0.211659 -0.512115 0.011201 -0.015234 -0.019285
4 H -1.158484 -1.702819 0.394690 0.005746 0.012649 -0.025594
5 H -1.166723 1.752267 -0.797249 -0.006330 0.012610 -0.026662
string: finished bead 15 energy= -39.453796
string: running bead 16
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 72.5s
Starting SCF solution at 72.5s
Final RHF results
------------------
Total SCF energy = -39.446755754245
One-electron energy = -76.560920649662
Two-electron energy = 25.143698940773
Nuclear repulsion energy = 11.970465954645
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.104932 0.136649 -1.335731 -0.019678 0.002002 0.048024
2 H -0.274860 -2.550673 -0.531152 0.026646 -0.041954 0.003990
3 H 2.009001 0.211153 -0.511896 0.013973 -0.008387 -0.018116
4 H -1.066348 -1.597910 0.464144 -0.013165 0.012884 -0.020423
5 H -1.169192 1.753621 -0.798739 -0.007776 0.035456 -0.013475
string: finished bead 16 energy= -39.446756
string: running bead 17
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 72.6s
Starting SCF solution at 72.6s
Final RHF results
------------------
Total SCF energy = -39.446308449580
One-electron energy = -77.399128845263
Two-electron energy = 25.585345885579
Nuclear repulsion energy = 12.367474510104
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.054443 0.082338 -1.043755 0.003834 0.074950 -0.006734
2 H -0.279146 -2.576950 -0.676013 0.007820 -0.068505 0.062715
3 H 2.010880 0.209767 -0.511200 0.006173 -0.002532 -0.020694
4 H -1.033603 -1.530786 0.500673 -0.020120 -0.042621 -0.044205
5 H -1.185600 1.750967 -0.807683 0.002293 0.038707 0.008918
string: finished bead 17 energy= -39.446308
string: running bead 18
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 72.7s
Starting SCF solution at 72.7s
Final RHF results
------------------
Total SCF energy = -39.487425359534
One-electron energy = -77.821099884847
Two-electron energy = 25.746123850057
Nuclear repulsion energy = 12.587550675256
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.004538 0.018515 -0.905917 0.025259 0.145437 -0.058914
2 H -0.175884 -2.570076 -0.936901 -0.001344 -0.092017 0.098716
3 H 1.980021 0.213482 -0.512916 0.001412 -0.005009 -0.019247
4 H -1.024435 -1.479034 0.532853 -0.028204 -0.085912 -0.054469
5 H -1.172803 1.743313 -0.812482 0.002878 0.037501 0.033915
string: finished bead 18 energy= -39.487425
string: running bead 19
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 72.9s
Starting SCF solution at 72.9s
Final RHF results
------------------
Total SCF energy = -39.553769927494
One-electron energy = -78.218203497072
Two-electron energy = 25.856045105124
Nuclear repulsion energy = 12.808388464453
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.033693 -0.041205 -0.822098 0.019182 0.161509 -0.058534
2 H -0.106759 -2.456676 -1.237295 -0.000935 -0.104944 0.097985
3 H 1.965765 0.214954 -0.511309 0.005653 -0.005793 -0.019072
4 H -0.996246 -1.426406 0.575421 -0.024649 -0.087463 -0.062473
5 H -1.153679 1.731004 -0.821230 0.000749 0.036692 0.042094
string: finished bead 19 energy= -39.553770
string: running bead 20
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 73.0s
Starting SCF solution at 73.0s
Final RHF results
------------------
Total SCF energy = -39.619115012571
One-electron energy = -78.679923389474
Two-electron energy = 25.996056035776
Nuclear repulsion energy = 13.064752341127
Time for solution = 0.1s
NWChem Gradients Module
-----------------------
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.063088 -0.084435 -0.764662 0.006444 0.130938 -0.028826
2 H -0.107126 -2.235595 -1.552351 0.002564 -0.098312 0.077142
3 H 1.949782 0.215706 -0.507489 0.008267 -0.003651 -0.019115
4 H -0.963354 -1.403969 0.600124 -0.016291 -0.065910 -0.066691
5 H -1.136100 1.720465 -0.834099 -0.000984 0.036935 0.037489
string: finished bead 20 energy= -39.619115
string: running bead 21
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 9
atoms = 5
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./ch4_zts_dat.movecs
output vectors = ./ch4_zts_dat.movecs
use symmetry = F
symmetry adapt = F
Forming initial guess at 73.1s
Starting SCF solution at 73.1s
Final RHF results
------------------
Total SCF energy = -39.669482598995
One-electron energy = -79.111886279485
Two-electron energy = 26.136212081801
Nuclear repulsion energy = 13.306191598688
Time for solution = 0.0s
NWChem Gradients Module
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